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 3efc_1_A DATA FIRST_RESID 23 DATA SEQUENCE GFVVKDIHFE GLQRVAVGAA LLSMPVRTGD TVNDEDISNT IRALFATGNF DATA SEQUENCE EDVRVLRDGD TLLVQVKERP TIASITFSGN KSVKDDMLKQ NLEASGVRVG DATA SEQUENCE ESLDRTTIAD IEKGLEDFYY SVGKYSASVK AVVTPLPRNR VDLKLVFQEG DATA SEQUENCE VSAEIQQINI VGNHAFTTDE LISHFQLRDE VPWWNVVGDR KYQKQKLAGD DATA SEQUENCE LETLRSYYLD RGYARFNIDS TQVSLTPDKK GIYVTVNITE GDQYKLSGVE DATA SEQUENCE VSGNLAGHSA EIEQLTKIEP GELYNGTKVT KMEDDIKKLL GRYGYAYPRV DATA SEQUENCE QSMPEINDAD KTVKLRVNVD AGNRFYV 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 23 G C 0.000 174.895 174.900 -0.008 0.000 0.946 23 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 24 F N 1.669 121.615 119.950 -0.007 0.000 1.924 24 F HA 0.215 4.741 4.527 -0.001 0.000 0.439 24 F C 0.776 176.570 175.800 -0.010 0.000 0.898 24 F CA 0.517 58.513 58.000 -0.007 0.000 0.931 24 F CB -1.328 37.668 39.000 -0.006 0.000 0.722 24 F HN 0.373 nan 8.300 nan 0.000 0.486 25 V N 4.835 124.742 119.914 -0.012 0.000 2.649 25 V HA 0.605 4.724 4.120 -0.001 0.000 0.292 25 V C 0.530 176.614 176.094 -0.016 0.000 1.055 25 V CA -0.375 61.915 62.300 -0.016 0.000 1.023 25 V CB 1.007 32.818 31.823 -0.019 0.000 0.992 25 V HN 0.974 nan 8.190 nan 0.000 0.480 26 V N 1.377 121.279 119.914 -0.020 0.000 3.184 26 V HA 0.485 4.604 4.120 -0.001 0.000 0.308 26 V C 0.347 176.426 176.094 -0.025 0.000 1.243 26 V CA -1.548 60.740 62.300 -0.019 0.000 1.058 26 V CB 1.335 33.148 31.823 -0.017 0.000 1.183 26 V HN 0.824 nan 8.190 nan 0.000 0.471 27 K N 2.698 123.084 120.400 -0.023 0.000 2.386 27 K HA -0.169 4.150 4.320 -0.001 0.000 0.255 27 K C -0.572 176.003 176.600 -0.043 0.000 1.134 27 K CA 0.799 57.071 56.287 -0.026 0.000 1.203 27 K CB -0.756 31.729 32.500 -0.026 0.000 0.768 27 K HN 0.988 nan 8.250 nan 0.000 0.501 28 D N 4.378 124.747 120.400 -0.052 0.000 2.344 28 D HA 0.365 5.004 4.640 -0.001 0.000 0.239 28 D C 0.338 176.555 176.300 -0.138 0.000 1.064 28 D CA -0.692 53.249 54.000 -0.098 0.000 0.829 28 D CB 0.757 41.489 40.800 -0.112 0.000 1.129 28 D HN 0.354 nan 8.370 nan 0.000 0.506 29 I N 1.020 121.495 120.570 -0.158 0.000 3.078 29 I HA 0.430 4.599 4.170 -0.001 0.000 0.318 29 I C -0.061 175.897 176.117 -0.264 0.000 1.016 29 I CA -1.068 60.148 61.300 -0.140 0.000 1.130 29 I CB 0.843 38.754 38.000 -0.148 0.000 1.397 29 I HN 0.441 nan 8.210 nan 0.000 0.570 30 H N 0.339 119.355 119.070 -0.090 0.000 2.667 30 H HA 0.293 4.848 4.556 -0.001 0.000 0.353 30 H C -0.146 175.148 175.328 -0.057 0.000 1.072 30 H CA -0.530 55.487 56.048 -0.053 0.000 1.214 30 H CB 1.913 31.653 29.762 -0.036 0.000 1.600 30 H HN 0.432 nan 8.280 nan 0.000 0.527 31 F N 1.575 121.541 119.950 0.026 0.000 1.980 31 F HA -0.121 4.405 4.527 -0.001 0.000 0.298 31 F C 1.463 177.270 175.800 0.010 0.000 1.255 31 F CA 1.780 59.777 58.000 -0.005 0.000 1.179 31 F CB 0.498 39.477 39.000 -0.036 0.000 0.957 31 F HN 0.518 nan 8.300 nan 0.000 0.507 32 E N -1.105 119.318 120.200 0.371 0.000 2.744 32 E HA 0.180 4.530 4.350 -0.001 0.000 0.210 32 E C 1.614 178.286 176.600 0.120 0.000 0.950 32 E CA 0.604 57.115 56.400 0.185 0.000 1.282 32 E CB -0.138 29.670 29.700 0.180 0.000 1.123 32 E HN 0.463 nan 8.360 nan 0.000 0.544 33 G N 1.824 110.687 108.800 0.105 0.000 2.703 33 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.222 33 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.222 33 G C 0.906 175.838 174.900 0.053 0.000 1.183 33 G CA 0.651 45.768 45.100 0.028 0.000 0.775 33 G HN 0.281 nan 8.290 nan 0.000 0.615 34 L N 1.055 122.310 121.223 0.053 0.000 2.700 34 L HA 0.004 4.344 4.340 -0.001 0.000 0.272 34 L C 1.519 178.417 176.870 0.048 0.000 1.176 34 L CA 0.157 55.027 54.840 0.050 0.000 0.961 34 L CB 0.539 42.597 42.059 -0.002 0.000 1.249 34 L HN 0.362 nan 8.230 nan 0.000 0.487 35 Q N 2.834 122.669 119.800 0.058 0.000 2.618 35 Q HA 0.118 4.457 4.340 -0.001 0.000 0.209 35 Q C 1.442 177.462 176.000 0.033 0.000 0.797 35 Q CA 0.299 56.128 55.803 0.043 0.000 0.888 35 Q CB 0.566 29.332 28.738 0.047 0.000 1.244 35 Q HN 0.618 nan 8.270 nan 0.000 0.626 36 R N 0.038 120.563 120.500 0.041 0.000 2.362 36 R HA 0.285 4.624 4.340 -0.001 0.000 0.227 36 R C 0.116 176.427 176.300 0.018 0.000 0.905 36 R CA -0.101 56.013 56.100 0.023 0.000 1.067 36 R CB 1.242 31.552 30.300 0.018 0.000 1.078 36 R HN -0.019 nan 8.270 nan 0.000 0.516 37 V N 1.332 121.268 119.914 0.037 0.000 2.567 37 V HA 0.389 4.509 4.120 -0.001 0.000 0.289 37 V C 0.369 176.462 176.094 -0.001 0.000 1.049 37 V CA -1.064 61.252 62.300 0.026 0.000 0.969 37 V CB 1.519 33.393 31.823 0.085 0.000 0.995 37 V HN 0.158 nan 8.190 nan 0.000 0.471 38 A N 3.328 126.137 122.820 -0.019 0.000 2.404 38 A HA 0.377 4.697 4.320 -0.001 0.000 0.273 38 A C 1.191 178.731 177.584 -0.075 0.000 1.144 38 A CA -0.089 51.926 52.037 -0.037 0.000 0.806 38 A CB 0.775 19.757 19.000 -0.030 0.000 1.080 38 A HN 0.926 nan 8.150 nan 0.000 0.509 39 V N 3.593 123.445 119.914 -0.103 0.000 2.511 39 V HA -0.254 3.865 4.120 -0.001 0.000 0.257 39 V C 2.135 178.136 176.094 -0.155 0.000 1.088 39 V CA 2.942 65.124 62.300 -0.196 0.000 1.098 39 V CB -0.669 31.069 31.823 -0.142 0.000 0.674 39 V HN 1.052 nan 8.190 nan 0.000 0.470 40 G N -1.878 106.875 108.800 -0.078 0.000 2.453 40 G HA2 0.019 3.978 3.960 -0.001 0.000 0.215 40 G HA3 0.019 3.978 3.960 -0.001 0.000 0.215 40 G C 1.666 176.547 174.900 -0.031 0.000 1.147 40 G CA 0.760 45.834 45.100 -0.044 0.000 0.802 40 G HN 0.661 nan 8.290 nan 0.000 0.535 41 A N 1.339 124.140 122.820 -0.032 0.000 1.872 41 A HA 0.401 4.721 4.320 -0.001 0.000 0.214 41 A C 2.805 180.385 177.584 -0.006 0.000 1.187 41 A CA 1.934 53.962 52.037 -0.016 0.000 0.614 41 A CB -0.882 18.107 19.000 -0.019 0.000 0.826 41 A HN 0.684 nan 8.150 nan 0.000 0.442 42 A N 0.049 122.856 122.820 -0.022 0.000 1.884 42 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 42 A C 2.177 179.784 177.584 0.038 0.000 1.197 42 A CA 1.876 53.916 52.037 0.006 0.000 0.637 42 A CB -0.773 18.165 19.000 -0.103 0.000 0.827 42 A HN 0.605 nan 8.150 nan 0.000 0.450 43 L N -0.472 120.749 121.223 -0.003 0.000 2.083 43 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 43 L C 2.294 179.206 176.870 0.070 0.000 1.083 43 L CA 1.822 56.719 54.840 0.095 0.000 0.752 43 L CB -0.953 41.160 42.059 0.090 0.000 0.899 43 L HN 0.466 nan 8.230 nan 0.000 0.433 44 L N -0.081 121.164 121.223 0.038 0.000 2.187 44 L HA -0.193 4.146 4.340 -0.001 0.000 0.213 44 L C 2.165 179.058 176.870 0.038 0.000 1.100 44 L CA 1.184 56.042 54.840 0.030 0.000 0.765 44 L CB -0.233 41.836 42.059 0.016 0.000 0.904 44 L HN 0.223 nan 8.230 nan 0.000 0.437 45 S N -0.851 114.879 115.700 0.051 0.000 2.631 45 S HA 0.198 4.667 4.470 -0.001 0.000 0.217 45 S C 0.634 175.273 174.600 0.065 0.000 0.958 45 S CA 0.274 58.508 58.200 0.057 0.000 0.920 45 S CB -0.090 63.152 63.200 0.070 0.000 0.776 45 S HN 0.241 nan 8.310 nan 0.000 0.517 46 M N 2.796 122.435 119.600 0.064 0.000 2.047 46 M HA 0.258 4.737 4.480 -0.001 0.000 0.342 46 M C -1.888 174.435 176.300 0.039 0.000 1.058 46 M CA -2.230 53.105 55.300 0.058 0.000 0.991 46 M CB 1.538 34.179 32.600 0.068 0.000 1.474 46 M HN -0.154 nan 8.290 nan 0.000 0.419 47 P HA -0.087 nan 4.420 nan 0.000 0.231 47 P C 0.008 177.319 177.300 0.019 0.000 1.154 47 P CA 0.883 63.999 63.100 0.026 0.000 0.762 47 P CB -0.449 31.267 31.700 0.027 0.000 0.790 48 V N -0.944 118.981 119.914 0.017 0.000 2.257 48 V HA 0.342 4.461 4.120 -0.001 0.000 0.269 48 V C 0.729 176.829 176.094 0.009 0.000 1.040 48 V CA -1.412 60.894 62.300 0.009 0.000 0.813 48 V CB 0.347 32.171 31.823 0.001 0.000 1.065 48 V HN -0.008 nan 8.190 nan 0.000 0.457 49 R N 1.513 122.019 120.500 0.011 0.000 2.734 49 R HA 0.198 4.537 4.340 -0.001 0.000 0.266 49 R C 0.376 176.678 176.300 0.004 0.000 1.044 49 R CA 0.213 56.320 56.100 0.011 0.000 1.128 49 R CB 0.233 30.539 30.300 0.010 0.000 1.010 49 R HN 0.678 nan 8.270 nan 0.000 0.461 50 T N -0.226 114.330 114.554 0.003 0.000 2.743 50 T HA 0.349 4.699 4.350 -0.001 0.000 0.290 50 T C 1.048 175.746 174.700 -0.003 0.000 0.908 50 T CA 0.642 62.740 62.100 -0.003 0.000 1.092 50 T CB -0.254 68.612 68.868 -0.004 0.000 0.882 50 T HN 0.815 nan 8.240 nan 0.000 0.531 51 G N 4.108 112.905 108.800 -0.005 0.000 2.367 51 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.181 51 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.181 51 G C 0.011 174.909 174.900 -0.003 0.000 1.000 51 G CA -0.112 44.985 45.100 -0.004 0.000 0.693 51 G HN 0.698 nan 8.290 nan 0.000 0.480 52 D N 0.926 121.325 120.400 -0.002 0.000 2.126 52 D HA 0.435 5.075 4.640 -0.001 0.000 0.240 52 D C 0.740 177.038 176.300 -0.002 0.000 1.316 52 D CA 1.369 55.368 54.000 -0.001 0.000 0.945 52 D CB 0.169 40.969 40.800 0.000 0.000 1.301 52 D HN 0.169 nan 8.370 nan 0.000 0.537 53 T N -0.201 114.352 114.554 -0.002 0.000 3.068 53 T HA 0.317 4.667 4.350 -0.001 0.000 0.364 53 T C -0.329 174.369 174.700 -0.002 0.000 1.161 53 T CA -0.638 61.460 62.100 -0.002 0.000 1.155 53 T CB 0.625 69.492 68.868 -0.002 0.000 1.060 53 T HN 0.022 nan 8.240 nan 0.000 0.513 54 V N 4.375 124.287 119.914 -0.004 0.000 2.434 54 V HA 0.055 4.174 4.120 -0.001 0.000 0.281 54 V C 0.318 176.411 176.094 -0.002 0.000 1.005 54 V CA 0.028 62.325 62.300 -0.004 0.000 1.089 54 V CB -0.314 31.505 31.823 -0.008 0.000 0.978 54 V HN 0.711 nan 8.190 nan 0.000 0.474 55 N N 5.073 123.773 118.700 0.001 0.000 2.546 55 N HA 0.163 4.902 4.740 -0.001 0.000 0.238 55 N C 0.823 176.335 175.510 0.003 0.000 0.984 55 N CA -0.388 52.663 53.050 0.002 0.000 0.935 55 N CB 1.315 39.804 38.487 0.003 0.000 1.122 55 N HN 0.572 nan 8.380 nan 0.000 0.510 56 D N 1.616 122.017 120.400 0.002 0.000 5.512 56 D HA -0.341 4.299 4.640 -0.001 0.000 0.218 56 D C 1.438 177.742 176.300 0.008 0.000 1.637 56 D CA 2.015 56.018 54.000 0.004 0.000 0.824 56 D CB 0.096 40.898 40.800 0.004 0.000 0.855 56 D HN 0.776 nan 8.370 nan 0.000 0.741 57 E N 0.476 120.681 120.200 0.009 0.000 2.114 57 E HA -0.237 4.112 4.350 -0.001 0.000 0.199 57 E C 1.651 178.260 176.600 0.014 0.000 1.008 57 E CA 1.932 58.339 56.400 0.012 0.000 0.810 57 E CB -0.035 29.671 29.700 0.011 0.000 0.739 57 E HN 0.285 nan 8.360 nan 0.000 0.456 58 D N 0.686 121.093 120.400 0.011 0.000 2.087 58 D HA -0.195 4.445 4.640 -0.001 0.000 0.192 58 D C 2.139 178.447 176.300 0.013 0.000 0.993 58 D CA 1.661 55.667 54.000 0.012 0.000 0.828 58 D CB -0.316 40.489 40.800 0.007 0.000 0.968 58 D HN 0.334 nan 8.370 nan 0.000 0.448 59 I N 1.501 122.076 120.570 0.007 0.000 2.236 59 I HA -0.316 3.853 4.170 -0.001 0.000 0.249 59 I C 2.559 178.686 176.117 0.016 0.000 1.102 59 I CA 1.492 62.795 61.300 0.005 0.000 1.365 59 I CB -0.618 37.381 38.000 -0.001 0.000 1.051 59 I HN 0.044 nan 8.210 nan 0.000 0.420 60 S N 0.837 116.551 115.700 0.023 0.000 2.402 60 S HA -0.122 4.347 4.470 -0.001 0.000 0.229 60 S C 1.708 176.338 174.600 0.049 0.000 1.021 60 S CA 0.945 59.168 58.200 0.038 0.000 0.974 60 S CB -0.480 62.741 63.200 0.035 0.000 0.800 60 S HN 0.407 nan 8.310 nan 0.000 0.484 61 N N 2.046 120.769 118.700 0.038 0.000 2.104 61 N HA -0.065 4.674 4.740 -0.001 0.000 0.190 61 N C 1.802 177.342 175.510 0.051 0.000 1.024 61 N CA 1.976 55.052 53.050 0.043 0.000 0.853 61 N CB -1.292 37.214 38.487 0.032 0.000 1.008 61 N HN 0.536 nan 8.380 nan 0.000 0.424 62 T N 1.733 116.310 114.554 0.038 0.000 2.708 62 T HA -0.015 4.334 4.350 -0.001 0.000 0.266 62 T C 2.133 176.858 174.700 0.042 0.000 1.037 62 T CA 0.850 62.970 62.100 0.034 0.000 1.146 62 T CB -0.285 68.591 68.868 0.013 0.000 0.865 62 T HN 0.171 nan 8.240 nan 0.000 0.435 63 I N 0.749 121.344 120.570 0.042 0.000 2.208 63 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 63 I C 2.777 178.998 176.117 0.174 0.000 1.097 63 I CA 1.383 62.716 61.300 0.055 0.000 1.363 63 I CB -0.380 37.670 38.000 0.084 0.000 1.051 63 I HN 0.122 nan 8.210 nan 0.000 0.413 64 R N 0.807 121.408 120.500 0.168 0.000 2.082 64 R HA -0.165 4.174 4.340 -0.001 0.000 0.234 64 R C 2.517 178.930 176.300 0.189 0.000 1.136 64 R CA 1.609 57.824 56.100 0.192 0.000 0.935 64 R CB -0.757 29.612 30.300 0.114 0.000 0.842 64 R HN 0.389 nan 8.270 nan 0.000 0.430 65 A N 1.854 124.749 122.820 0.124 0.000 1.859 65 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 65 A C 2.271 179.939 177.584 0.140 0.000 1.209 65 A CA 1.688 53.790 52.037 0.109 0.000 0.639 65 A CB -1.038 18.008 19.000 0.077 0.000 0.835 65 A HN 0.226 nan 8.150 nan 0.000 0.450 66 L N -2.148 119.153 121.223 0.130 0.000 1.997 66 L HA -0.270 4.069 4.340 -0.001 0.000 0.216 66 L C 2.659 179.710 176.870 0.301 0.000 1.074 66 L CA 2.171 57.123 54.840 0.187 0.000 0.763 66 L CB -0.877 41.211 42.059 0.049 0.000 0.890 66 L HN 0.482 nan 8.230 nan 0.000 0.434 67 F N -0.160 119.931 119.950 0.236 0.000 2.202 67 F HA -0.260 4.266 4.527 -0.001 0.000 0.301 67 F C 2.596 178.457 175.800 0.101 0.000 1.082 67 F CA 0.635 58.760 58.000 0.209 0.000 1.313 67 F CB -0.206 38.873 39.000 0.131 0.000 1.024 67 F HN 0.098 nan 8.300 nan 0.000 0.495 68 A N 0.361 123.337 122.820 0.259 0.000 1.865 68 A HA -0.313 4.007 4.320 -0.001 0.000 0.217 68 A C 2.244 179.866 177.584 0.064 0.000 1.191 68 A CA 2.633 54.748 52.037 0.130 0.000 0.623 68 A CB -1.602 17.454 19.000 0.094 0.000 0.826 68 A HN 0.456 nan 8.150 nan 0.000 0.444 69 T N -2.545 112.027 114.554 0.031 0.000 2.718 69 T HA -0.015 4.334 4.350 -0.001 0.000 0.266 69 T C 1.749 176.373 174.700 -0.126 0.000 1.033 69 T CA 2.103 64.162 62.100 -0.069 0.000 1.151 69 T CB -1.360 67.422 68.868 -0.143 0.000 0.853 69 T HN 2.150 nan 8.240 nan 0.000 0.466 70 G N 2.483 111.217 108.800 -0.111 0.000 2.221 70 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.265 70 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.265 70 G C 0.218 175.000 174.900 -0.197 0.000 1.041 70 G CA 0.359 45.415 45.100 -0.073 0.000 0.807 70 G HN 0.901 nan 8.290 nan 0.000 0.502 71 N N -0.298 118.094 118.700 -0.513 0.000 2.275 71 N HA 0.418 5.157 4.740 -0.001 0.000 0.236 71 N C -0.028 175.166 175.510 -0.527 0.000 1.154 71 N CA 0.119 52.875 53.050 -0.489 0.000 0.866 71 N CB 0.105 38.325 38.487 -0.445 0.000 1.093 71 N HN 0.617 nan 8.380 nan 0.000 0.515 72 F N -1.727 118.275 119.950 0.087 0.000 2.678 72 F HA 0.478 5.004 4.527 -0.001 0.000 0.308 72 F C 0.928 176.852 175.800 0.208 0.000 1.118 72 F CA -1.462 56.595 58.000 0.096 0.000 0.959 72 F CB 0.754 39.773 39.000 0.031 0.000 1.305 72 F HN -0.319 nan 8.300 nan 0.000 0.443 73 E N 0.067 120.505 120.200 0.397 0.000 2.017 73 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 73 E C -0.426 176.475 176.600 0.501 0.000 0.997 73 E CA 1.613 58.211 56.400 0.329 0.000 0.804 73 E CB 0.052 29.862 29.700 0.183 0.000 0.757 73 E HN 0.558 nan 8.360 nan 0.000 0.448 74 D N -0.255 120.343 120.400 0.331 0.000 2.342 74 D HA 0.385 5.025 4.640 -0.001 0.000 0.243 74 D C -1.447 174.738 176.300 -0.191 0.000 1.019 74 D CA -0.653 53.513 54.000 0.276 0.000 0.864 74 D CB 2.249 43.127 40.800 0.131 0.000 1.315 74 D HN -0.246 nan 8.370 nan 0.000 0.468 75 V N 3.484 123.152 119.914 -0.410 0.000 2.709 75 V HA 0.597 4.717 4.120 -0.001 0.000 0.308 75 V C -0.507 175.410 176.094 -0.296 0.000 1.062 75 V CA -0.726 61.157 62.300 -0.694 0.000 0.901 75 V CB 2.139 33.152 31.823 -1.351 0.000 1.003 75 V HN 0.453 nan 8.190 nan 0.000 0.425 76 R N 2.729 123.087 120.500 -0.236 0.000 2.628 76 R HA 0.699 5.039 4.340 -0.001 0.000 0.288 76 R C -1.669 174.565 176.300 -0.110 0.000 0.980 76 R CA -0.600 55.427 56.100 -0.121 0.000 0.891 76 R CB 2.267 32.514 30.300 -0.089 0.000 1.188 76 R HN 0.439 nan 8.270 nan 0.000 0.450 77 V N 5.149 125.021 119.914 -0.070 0.000 2.327 77 V HA 0.379 4.499 4.120 -0.001 0.000 0.272 77 V C 0.056 176.128 176.094 -0.037 0.000 1.019 77 V CA -0.637 61.626 62.300 -0.061 0.000 0.814 77 V CB 1.150 32.938 31.823 -0.057 0.000 1.040 77 V HN 0.468 nan 8.190 nan 0.000 0.440 78 L N 3.465 124.670 121.223 -0.029 0.000 2.375 78 L HA 0.734 5.074 4.340 -0.001 0.000 0.268 78 L C 0.363 177.223 176.870 -0.017 0.000 1.058 78 L CA -0.784 54.047 54.840 -0.015 0.000 0.803 78 L CB 1.429 43.487 42.059 -0.001 0.000 1.212 78 L HN 0.635 nan 8.230 nan 0.000 0.451 79 R N -0.102 120.391 120.500 -0.012 0.000 2.810 79 R HA 0.584 4.923 4.340 -0.001 0.000 0.245 79 R C -1.102 175.193 176.300 -0.010 0.000 1.168 79 R CA -0.376 55.715 56.100 -0.015 0.000 1.096 79 R CB 1.892 32.184 30.300 -0.013 0.000 1.259 79 R HN 0.752 nan 8.270 nan 0.000 0.518 80 D N -1.207 119.185 120.400 -0.013 0.000 3.734 80 D HA 0.141 4.780 4.640 -0.001 0.000 0.350 80 D C -0.638 175.654 176.300 -0.012 0.000 1.511 80 D CA -0.234 53.760 54.000 -0.010 0.000 0.956 80 D CB 0.352 41.144 40.800 -0.013 0.000 1.470 80 D HN 0.717 nan 8.370 nan 0.000 0.598 81 G N 1.024 109.816 108.800 -0.013 0.000 3.180 81 G HA2 0.250 4.210 3.960 -0.001 0.000 0.252 81 G HA3 0.250 4.210 3.960 -0.001 0.000 0.252 81 G C -0.499 174.391 174.900 -0.016 0.000 0.871 81 G CA 0.421 45.513 45.100 -0.013 0.000 1.979 81 G HN 0.448 nan 8.290 nan 0.000 0.624 82 D N -0.486 119.904 120.400 -0.017 0.000 2.835 82 D HA -0.128 4.511 4.640 -0.001 0.000 0.230 82 D C 0.238 176.522 176.300 -0.026 0.000 1.130 82 D CA 1.453 55.442 54.000 -0.019 0.000 0.738 82 D CB -1.879 38.912 40.800 -0.016 0.000 1.090 82 D HN 0.397 nan 8.370 nan 0.000 0.433 83 T N 0.715 115.251 114.554 -0.031 0.000 2.906 83 T HA 0.456 4.806 4.350 -0.001 0.000 0.302 83 T C 0.518 175.187 174.700 -0.052 0.000 1.002 83 T CA -0.707 61.367 62.100 -0.044 0.000 0.988 83 T CB 1.259 70.100 68.868 -0.045 0.000 0.972 83 T HN 0.050 nan 8.240 nan 0.000 0.447 84 L N 3.813 124.994 121.223 -0.069 0.000 2.360 84 L HA 0.421 4.760 4.340 -0.001 0.000 0.276 84 L C 0.033 176.835 176.870 -0.113 0.000 1.121 84 L CA -0.518 54.272 54.840 -0.083 0.000 0.845 84 L CB 0.613 42.616 42.059 -0.093 0.000 1.143 84 L HN 0.411 nan 8.230 nan 0.000 0.452 85 L N 4.467 125.644 121.223 -0.078 0.000 2.295 85 L HA 0.476 4.815 4.340 -0.001 0.000 0.285 85 L C -0.713 176.110 176.870 -0.077 0.000 1.035 85 L CA -0.508 54.295 54.840 -0.061 0.000 0.806 85 L CB 1.900 43.982 42.059 0.039 0.000 1.214 85 L HN 0.312 nan 8.230 nan 0.000 0.426 86 V N 5.054 124.893 119.914 -0.126 0.000 2.325 86 V HA 0.287 4.406 4.120 -0.001 0.000 0.280 86 V C -0.352 175.731 176.094 -0.019 0.000 1.016 86 V CA -0.643 61.580 62.300 -0.129 0.000 0.818 86 V CB 1.488 33.155 31.823 -0.260 0.000 1.019 86 V HN 0.751 nan 8.190 nan 0.000 0.434 87 Q N 3.444 123.238 119.800 -0.010 0.000 2.222 87 Q HA 0.835 5.174 4.340 -0.001 0.000 0.252 87 Q C -1.048 174.859 176.000 -0.155 0.000 0.926 87 Q CA -0.736 55.074 55.803 0.011 0.000 0.899 87 Q CB 2.935 31.643 28.738 -0.050 0.000 1.250 87 Q HN 0.431 nan 8.270 nan 0.000 0.441 88 V N 1.446 121.254 119.914 -0.176 0.000 2.932 88 V HA 0.306 4.425 4.120 -0.001 0.000 0.307 88 V C -1.065 174.909 176.094 -0.201 0.000 1.147 88 V CA -0.866 61.215 62.300 -0.367 0.000 0.951 88 V CB 2.476 33.898 31.823 -0.669 0.000 1.031 88 V HN 0.710 nan 8.190 nan 0.000 0.426 89 K N 3.471 123.779 120.400 -0.153 0.000 2.347 89 K HA 0.416 4.735 4.320 -0.001 0.000 0.262 89 K C -0.028 176.639 176.600 0.112 0.000 1.052 89 K CA -0.377 55.906 56.287 -0.007 0.000 0.946 89 K CB 0.724 33.237 32.500 0.023 0.000 1.220 89 K HN 0.731 nan 8.250 nan 0.000 0.450 90 E N 2.903 123.192 120.200 0.148 0.000 2.465 90 E HA -0.051 4.298 4.350 -0.001 0.000 0.260 90 E C -0.233 176.479 176.600 0.186 0.000 0.980 90 E CA 0.222 56.780 56.400 0.263 0.000 0.927 90 E CB 0.659 30.475 29.700 0.193 0.000 0.934 90 E HN 0.380 nan 8.360 nan 0.000 0.459 91 R N 3.409 124.027 120.500 0.197 0.000 2.697 91 R HA 0.000 4.340 4.340 -0.001 0.000 0.265 91 R C -2.175 174.167 176.300 0.071 0.000 1.009 91 R CA -0.559 55.609 56.100 0.114 0.000 1.099 91 R CB 0.169 30.515 30.300 0.077 0.000 0.965 91 R HN 0.283 nan 8.270 nan 0.000 0.428 92 P HA 0.198 nan 4.420 nan 0.000 0.278 92 P C -1.114 176.198 177.300 0.020 0.000 1.258 92 P CA -0.440 62.679 63.100 0.033 0.000 0.811 92 P CB 1.226 32.941 31.700 0.025 0.000 1.063 93 T N 1.575 116.137 114.554 0.013 0.000 2.756 93 T HA 0.400 4.749 4.350 -0.001 0.000 0.290 93 T C 0.495 175.194 174.700 -0.003 0.000 0.985 93 T CA -0.441 61.662 62.100 0.004 0.000 0.955 93 T CB -0.073 68.797 68.868 0.004 0.000 0.930 93 T HN 0.221 nan 8.240 nan 0.000 0.451 94 I N 3.392 123.958 120.570 -0.007 0.000 2.671 94 I HA -0.002 4.168 4.170 -0.001 0.000 0.285 94 I C 1.434 177.539 176.117 -0.020 0.000 1.148 94 I CA -0.074 61.217 61.300 -0.015 0.000 1.386 94 I CB 0.491 38.482 38.000 -0.016 0.000 1.406 94 I HN 0.804 nan 8.210 nan 0.000 0.540 95 A N 5.680 128.486 122.820 -0.024 0.000 1.871 95 A HA 0.066 4.385 4.320 -0.001 0.000 0.211 95 A C 0.855 178.414 177.584 -0.041 0.000 1.207 95 A CA 0.791 52.812 52.037 -0.027 0.000 0.620 95 A CB 0.065 19.052 19.000 -0.022 0.000 0.860 95 A HN 0.688 nan 8.150 nan 0.000 0.450 96 S N -1.085 114.582 115.700 -0.055 0.000 2.540 96 S HA 0.710 5.179 4.470 -0.001 0.000 0.275 96 S C -0.910 173.618 174.600 -0.121 0.000 1.123 96 S CA -0.513 57.637 58.200 -0.083 0.000 0.907 96 S CB 1.402 64.557 63.200 -0.076 0.000 1.081 96 S HN 0.251 nan 8.310 nan 0.000 0.476 97 I N 2.591 123.045 120.570 -0.193 0.000 2.371 97 I HA 0.284 4.453 4.170 -0.001 0.000 0.282 97 I C -0.443 175.342 176.117 -0.553 0.000 1.031 97 I CA -0.431 60.678 61.300 -0.318 0.000 1.180 97 I CB 1.248 39.065 38.000 -0.304 0.000 1.336 97 I HN 0.610 nan 8.210 nan 0.000 0.467 98 T N 5.744 120.066 114.554 -0.386 0.000 2.744 98 T HA 0.471 4.820 4.350 -0.001 0.000 0.291 98 T C -0.319 174.263 174.700 -0.196 0.000 0.957 98 T CA -0.215 61.709 62.100 -0.294 0.000 1.002 98 T CB 0.343 69.146 68.868 -0.108 0.000 0.919 98 T HN 0.167 nan 8.240 nan 0.000 0.468 99 F N 2.184 122.204 119.950 0.117 0.000 2.361 99 F HA 0.478 5.005 4.527 -0.001 0.000 0.364 99 F C 0.926 176.842 175.800 0.193 0.000 1.120 99 F CA -0.901 57.234 58.000 0.224 0.000 1.102 99 F CB 1.226 40.345 39.000 0.199 0.000 1.183 99 F HN 0.464 nan 8.300 nan 0.000 0.476 100 S N 2.749 118.703 115.700 0.423 0.000 2.707 100 S HA 0.614 5.083 4.470 -0.001 0.000 0.312 100 S C 0.340 175.125 174.600 0.308 0.000 1.116 100 S CA 0.261 58.623 58.200 0.270 0.000 1.078 100 S CB 1.026 64.317 63.200 0.153 0.000 0.997 100 S HN 1.064 nan 8.310 nan 0.000 0.477 101 G N 4.121 113.070 108.800 0.248 0.000 2.192 101 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.193 101 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.193 101 G C 0.049 175.065 174.900 0.194 0.000 0.999 101 G CA -0.141 45.091 45.100 0.220 0.000 0.659 101 G HN 0.954 nan 8.290 nan 0.000 0.503 102 N N 0.839 119.605 118.700 0.110 0.000 3.117 102 N HA 0.373 5.113 4.740 -0.001 0.000 0.323 102 N C 0.991 176.480 175.510 -0.034 0.000 1.245 102 N CA 0.801 53.760 53.050 -0.151 0.000 1.191 102 N CB -0.030 38.171 38.487 -0.475 0.000 1.451 102 N HN 0.754 nan 8.380 nan 0.000 0.555 103 K N -0.082 120.341 120.400 0.038 0.000 2.665 103 K HA 0.025 4.344 4.320 -0.001 0.000 0.196 103 K C 1.080 177.677 176.600 -0.005 0.000 1.021 103 K CA 0.675 56.981 56.287 0.031 0.000 1.066 103 K CB -0.949 31.585 32.500 0.056 0.000 0.849 103 K HN 0.739 nan 8.250 nan 0.000 0.500 104 S N -3.156 112.518 115.700 -0.043 0.000 2.775 104 S HA 0.241 4.711 4.470 -0.001 0.000 0.227 104 S C -0.360 174.154 174.600 -0.143 0.000 0.845 104 S CA 0.187 58.328 58.200 -0.098 0.000 1.407 104 S CB -0.770 62.351 63.200 -0.131 0.000 1.259 104 S HN 0.227 nan 8.310 nan 0.000 0.612 105 V N 1.685 121.521 119.914 -0.129 0.000 2.483 105 V HA 0.840 4.960 4.120 -0.001 0.000 0.297 105 V C 0.404 176.435 176.094 -0.105 0.000 1.027 105 V CA -0.676 61.549 62.300 -0.125 0.000 0.855 105 V CB 0.956 32.715 31.823 -0.107 0.000 0.995 105 V HN 0.533 nan 8.190 nan 0.000 0.424 106 K N 1.482 121.842 120.400 -0.067 0.000 2.473 106 K HA -0.017 4.303 4.320 -0.001 0.000 0.277 106 K C 0.729 177.301 176.600 -0.047 0.000 1.052 106 K CA 0.691 56.955 56.287 -0.037 0.000 1.114 106 K CB -0.668 31.820 32.500 -0.019 0.000 0.869 106 K HN 0.880 nan 8.250 nan 0.000 0.481 107 D N 1.709 122.115 120.400 0.010 0.000 2.254 107 D HA -0.187 4.452 4.640 -0.001 0.000 0.201 107 D C 1.034 177.405 176.300 0.118 0.000 0.998 107 D CA 1.956 56.023 54.000 0.112 0.000 0.885 107 D CB 0.333 41.309 40.800 0.292 0.000 0.915 107 D HN 0.796 nan 8.370 nan 0.000 0.460 108 D N -0.327 120.111 120.400 0.063 0.000 2.149 108 D HA -0.091 4.548 4.640 -0.001 0.000 0.201 108 D C 2.042 178.340 176.300 -0.004 0.000 0.972 108 D CA 0.539 54.571 54.000 0.054 0.000 0.835 108 D CB -0.236 40.584 40.800 0.034 0.000 0.966 108 D HN 0.248 nan 8.370 nan 0.000 0.476 109 M N 0.359 119.929 119.600 -0.049 0.000 2.159 109 M HA -0.052 4.427 4.480 -0.001 0.000 0.263 109 M C 2.416 178.567 176.300 -0.248 0.000 1.063 109 M CA 0.857 56.105 55.300 -0.087 0.000 1.110 109 M CB -0.572 32.023 32.600 -0.008 0.000 1.374 109 M HN 0.055 nan 8.290 nan 0.000 0.411 110 L N -0.348 120.679 121.223 -0.327 0.000 2.005 110 L HA -0.215 4.124 4.340 -0.001 0.000 0.207 110 L C 2.517 179.254 176.870 -0.222 0.000 1.072 110 L CA 1.290 55.815 54.840 -0.525 0.000 0.744 110 L CB -0.785 40.627 42.059 -1.078 0.000 0.895 110 L HN 0.245 nan 8.230 nan 0.000 0.433 111 K N 0.023 120.476 120.400 0.088 0.000 2.034 111 K HA -0.283 4.036 4.320 -0.001 0.000 0.214 111 K C 2.202 178.837 176.600 0.058 0.000 1.051 111 K CA 1.885 58.323 56.287 0.251 0.000 0.931 111 K CB -0.168 32.480 32.500 0.247 0.000 0.715 111 K HN 0.300 nan 8.250 nan 0.000 0.446 112 Q N -0.050 119.738 119.800 -0.019 0.000 2.112 112 Q HA -0.225 4.114 4.340 -0.001 0.000 0.206 112 Q C 1.990 177.933 176.000 -0.095 0.000 0.987 112 Q CA 1.609 57.382 55.803 -0.049 0.000 0.858 112 Q CB -0.194 28.509 28.738 -0.059 0.000 0.905 112 Q HN 0.296 nan 8.270 nan 0.000 0.420 113 N N 0.767 119.342 118.700 -0.207 0.000 2.092 113 N HA -0.117 4.622 4.740 -0.001 0.000 0.189 113 N C 1.711 177.143 175.510 -0.129 0.000 1.040 113 N CA 1.161 54.048 53.050 -0.273 0.000 0.845 113 N CB -0.359 37.733 38.487 -0.659 0.000 1.017 113 N HN 0.161 nan 8.380 nan 0.000 0.426 114 L N 0.925 122.106 121.223 -0.070 0.000 1.997 114 L HA -0.195 4.144 4.340 -0.001 0.000 0.216 114 L C 2.496 179.373 176.870 0.012 0.000 1.074 114 L CA 1.415 56.264 54.840 0.015 0.000 0.763 114 L CB -0.619 41.509 42.059 0.116 0.000 0.890 114 L HN 0.280 nan 8.230 nan 0.000 0.434 115 E N 0.053 120.263 120.200 0.015 0.000 2.095 115 E HA -0.347 4.002 4.350 -0.001 0.000 0.212 115 E C 2.164 178.762 176.600 -0.004 0.000 1.044 115 E CA 1.952 58.357 56.400 0.008 0.000 0.857 115 E CB -0.282 29.421 29.700 0.005 0.000 0.764 115 E HN 0.540 nan 8.360 nan 0.000 0.462 116 A N 0.781 123.590 122.820 -0.017 0.000 1.851 116 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 116 A C 2.509 180.089 177.584 -0.006 0.000 1.195 116 A CA 2.281 54.310 52.037 -0.013 0.000 0.622 116 A CB -0.834 18.154 19.000 -0.021 0.000 0.831 116 A HN 0.246 nan 8.150 nan 0.000 0.444 117 S N -1.837 113.857 115.700 -0.009 0.000 2.407 117 S HA 0.070 4.539 4.470 -0.001 0.000 0.235 117 S C 1.523 176.124 174.600 0.003 0.000 1.036 117 S CA 1.852 60.052 58.200 0.001 0.000 1.013 117 S CB -0.247 62.955 63.200 0.003 0.000 0.820 117 S HN 1.741 nan 8.310 nan 0.000 0.476 118 G N -0.875 107.927 108.800 0.003 0.000 2.273 118 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.162 118 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.162 118 G C -0.075 174.828 174.900 0.005 0.000 1.006 118 G CA -0.226 44.876 45.100 0.003 0.000 0.704 118 G HN 0.336 nan 8.290 nan 0.000 0.487 119 V N 3.153 123.074 119.914 0.012 0.000 2.284 119 V HA 0.438 4.557 4.120 -0.001 0.000 0.260 119 V C 1.000 177.105 176.094 0.019 0.000 1.084 119 V CA -0.322 61.987 62.300 0.017 0.000 0.894 119 V CB 0.250 32.091 31.823 0.030 0.000 1.119 119 V HN 0.354 nan 8.190 nan 0.000 0.484 120 R N 2.576 123.082 120.500 0.008 0.000 2.549 120 R HA 0.419 4.758 4.340 -0.001 0.000 0.259 120 R C 0.886 177.185 176.300 -0.002 0.000 1.095 120 R CA -0.753 55.351 56.100 0.006 0.000 1.148 120 R CB 1.066 31.366 30.300 0.001 0.000 1.181 120 R HN 0.377 nan 8.270 nan 0.000 0.571 121 V N 0.561 120.470 119.914 -0.008 0.000 3.510 121 V HA -0.004 4.116 4.120 -0.001 0.000 0.270 121 V C 1.301 177.384 176.094 -0.019 0.000 1.201 121 V CA 1.784 64.071 62.300 -0.021 0.000 1.166 121 V CB -0.132 31.674 31.823 -0.027 0.000 0.825 121 V HN 1.075 nan 8.190 nan 0.000 0.484 122 G N -0.708 108.085 108.800 -0.012 0.000 2.759 122 G HA2 0.149 4.108 3.960 -0.001 0.000 0.197 122 G HA3 0.149 4.108 3.960 -0.001 0.000 0.197 122 G C 0.525 175.419 174.900 -0.009 0.000 1.067 122 G CA -0.144 44.949 45.100 -0.011 0.000 0.742 122 G HN 0.471 nan 8.290 nan 0.000 0.651 123 E N 1.192 121.387 120.200 -0.008 0.000 3.056 123 E HA 0.359 4.708 4.350 -0.001 0.000 0.275 123 E C 1.442 178.038 176.600 -0.008 0.000 1.468 123 E CA 0.295 56.689 56.400 -0.009 0.000 1.219 123 E CB 0.379 30.073 29.700 -0.010 0.000 1.119 123 E HN 0.361 nan 8.360 nan 0.000 0.710 124 S N -0.488 115.206 115.700 -0.009 0.000 2.536 124 S HA 0.022 4.492 4.470 -0.001 0.000 0.248 124 S C 0.662 175.263 174.600 0.001 0.000 1.287 124 S CA -0.409 57.789 58.200 -0.005 0.000 0.978 124 S CB 0.198 63.390 63.200 -0.012 0.000 0.992 124 S HN 0.473 nan 8.310 nan 0.000 0.539 125 L N -0.638 120.590 121.223 0.008 0.000 2.437 125 L HA 0.248 4.588 4.340 -0.001 0.000 0.188 125 L C -0.930 175.948 176.870 0.012 0.000 1.123 125 L CA 1.271 56.117 54.840 0.009 0.000 0.981 125 L CB -1.079 40.986 42.059 0.011 0.000 1.935 125 L HN 0.972 nan 8.230 nan 0.000 0.494 126 D N 1.762 122.176 120.400 0.023 0.000 4.044 126 D HA -0.190 4.450 4.640 -0.001 0.000 0.242 126 D C 0.805 177.113 176.300 0.013 0.000 1.076 126 D CA 0.443 54.457 54.000 0.024 0.000 1.171 126 D CB -0.108 40.700 40.800 0.014 0.000 0.866 126 D HN 0.450 nan 8.370 nan 0.000 0.413 127 R N 1.720 122.230 120.500 0.017 0.000 2.328 127 R HA -0.052 4.287 4.340 -0.001 0.000 0.207 127 R C 1.939 178.238 176.300 -0.002 0.000 1.056 127 R CA 1.198 57.301 56.100 0.006 0.000 1.016 127 R CB -0.106 30.199 30.300 0.009 0.000 0.872 127 R HN 0.423 nan 8.270 nan 0.000 0.471 128 T N 1.013 115.564 114.554 -0.005 0.000 2.570 128 T HA -0.184 4.165 4.350 -0.001 0.000 0.266 128 T C 1.826 176.518 174.700 -0.014 0.000 1.071 128 T CA 2.312 64.402 62.100 -0.015 0.000 1.172 128 T CB -0.400 68.454 68.868 -0.023 0.000 0.864 128 T HN 0.482 nan 8.240 nan 0.000 0.421 129 T N 0.599 115.146 114.554 -0.011 0.000 3.361 129 T HA 0.223 4.573 4.350 -0.001 0.000 0.251 129 T C 1.723 176.417 174.700 -0.010 0.000 1.131 129 T CA -0.018 62.076 62.100 -0.010 0.000 1.001 129 T CB -0.816 68.048 68.868 -0.007 0.000 1.003 129 T HN 0.317 nan 8.240 nan 0.000 0.558 130 I N 1.225 121.787 120.570 -0.012 0.000 2.163 130 I HA -0.197 3.972 4.170 -0.001 0.000 0.243 130 I C 3.086 179.191 176.117 -0.020 0.000 1.085 130 I CA 1.375 62.665 61.300 -0.016 0.000 1.347 130 I CB -0.986 37.003 38.000 -0.018 0.000 1.044 130 I HN 0.432 nan 8.210 nan 0.000 0.408 131 A N 1.287 124.095 122.820 -0.019 0.000 1.859 131 A HA -0.344 3.975 4.320 -0.001 0.000 0.218 131 A C 1.867 179.441 177.584 -0.016 0.000 1.209 131 A CA 2.745 54.770 52.037 -0.020 0.000 0.639 131 A CB -1.204 17.785 19.000 -0.018 0.000 0.835 131 A HN 0.431 nan 8.150 nan 0.000 0.450 132 D N -0.042 120.351 120.400 -0.012 0.000 2.230 132 D HA -0.239 4.400 4.640 -0.001 0.000 0.189 132 D C 1.757 178.056 176.300 -0.002 0.000 1.006 132 D CA 2.035 56.032 54.000 -0.006 0.000 0.853 132 D CB -0.415 40.382 40.800 -0.005 0.000 0.959 132 D HN 0.499 nan 8.370 nan 0.000 0.449 133 I N 0.895 121.464 120.570 -0.003 0.000 2.113 133 I HA -0.353 3.817 4.170 -0.001 0.000 0.242 133 I C 2.225 178.342 176.117 -0.001 0.000 1.057 133 I CA 1.642 62.943 61.300 0.002 0.000 1.314 133 I CB -0.720 37.280 38.000 -0.000 0.000 1.022 133 I HN 0.210 nan 8.210 nan 0.000 0.408 134 E N 1.445 121.632 120.200 -0.023 0.000 2.007 134 E HA -0.243 4.106 4.350 -0.001 0.000 0.203 134 E C 1.881 178.477 176.600 -0.008 0.000 1.020 134 E CA 1.461 57.836 56.400 -0.042 0.000 0.845 134 E CB -0.292 29.373 29.700 -0.058 0.000 0.779 134 E HN 0.492 nan 8.360 nan 0.000 0.466 135 K N 0.531 120.930 120.400 -0.002 0.000 2.589 135 K HA -0.070 4.249 4.320 -0.001 0.000 0.195 135 K C 1.695 178.317 176.600 0.036 0.000 1.040 135 K CA 0.588 56.883 56.287 0.013 0.000 0.950 135 K CB -0.101 32.398 32.500 -0.000 0.000 0.781 135 K HN 0.232 nan 8.250 nan 0.000 0.486 136 G N 0.764 109.590 108.800 0.045 0.000 2.559 136 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.209 136 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.209 136 G C 1.366 176.344 174.900 0.130 0.000 1.151 136 G CA -0.161 44.981 45.100 0.069 0.000 0.824 136 G HN 0.067 nan 8.290 nan 0.000 0.543 137 L N 0.226 121.520 121.223 0.120 0.000 2.072 137 L HA 0.086 4.425 4.340 -0.001 0.000 0.205 137 L C 2.709 179.720 176.870 0.235 0.000 1.079 137 L CA 0.901 55.864 54.840 0.205 0.000 0.752 137 L CB -0.274 41.882 42.059 0.160 0.000 0.906 137 L HN 0.191 nan 8.230 nan 0.000 0.436 138 E N -0.088 120.184 120.200 0.120 0.000 2.209 138 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 138 E C 1.382 178.094 176.600 0.187 0.000 0.993 138 E CA 1.085 57.555 56.400 0.117 0.000 0.819 138 E CB 0.051 29.784 29.700 0.055 0.000 0.745 138 E HN 0.418 nan 8.360 nan 0.000 0.477 139 D N -0.563 119.939 120.400 0.169 0.000 2.249 139 D HA -0.069 4.570 4.640 -0.001 0.000 0.205 139 D C 1.240 177.680 176.300 0.233 0.000 0.962 139 D CA 0.313 54.402 54.000 0.148 0.000 0.860 139 D CB -0.013 40.834 40.800 0.079 0.000 0.955 139 D HN 0.117 nan 8.370 nan 0.000 0.505 140 F N -0.217 119.821 119.950 0.148 0.000 2.661 140 F HA -0.089 4.438 4.527 -0.001 0.000 0.298 140 F C 1.338 177.249 175.800 0.185 0.000 1.137 140 F CA 0.742 58.828 58.000 0.144 0.000 1.454 140 F CB 0.073 39.154 39.000 0.136 0.000 1.103 140 F HN -0.118 nan 8.300 nan 0.000 0.577 141 Y N -1.862 118.429 120.300 -0.016 0.000 2.503 141 Y HA -0.002 4.547 4.550 -0.001 0.000 0.278 141 Y C 1.873 177.658 175.900 -0.191 0.000 1.111 141 Y CA 0.470 58.492 58.100 -0.130 0.000 1.270 141 Y CB -0.810 37.665 38.460 0.024 0.000 1.063 141 Y HN 0.123 nan 8.280 nan 0.000 0.548 142 Y N -0.297 119.946 120.300 -0.095 0.000 2.242 142 Y HA -0.207 4.342 4.550 -0.001 0.000 0.291 142 Y C 2.520 178.202 175.900 -0.362 0.000 1.137 142 Y CA 1.723 59.687 58.100 -0.228 0.000 1.181 142 Y CB -0.220 38.221 38.460 -0.032 0.000 0.989 142 Y HN -0.104 nan 8.280 nan 0.000 0.527 143 S N -1.329 114.275 115.700 -0.159 0.000 2.500 143 S HA -0.140 4.330 4.470 -0.001 0.000 0.239 143 S C 1.818 176.147 174.600 -0.452 0.000 0.989 143 S CA 1.124 59.160 58.200 -0.273 0.000 0.951 143 S CB -0.322 62.664 63.200 -0.357 0.000 0.759 143 S HN 0.448 nan 8.310 nan 0.000 0.523 144 V N -1.086 118.475 119.914 -0.588 0.000 2.948 144 V HA 0.580 4.700 4.120 -0.001 0.000 0.234 144 V C 1.147 176.896 176.094 -0.574 0.000 1.205 144 V CA 1.394 63.350 62.300 -0.574 0.000 1.234 144 V CB 0.845 32.262 31.823 -0.677 0.000 1.020 144 V HN 0.399 nan 8.190 nan 0.000 0.491 145 G N -0.982 107.371 108.800 -0.746 0.000 4.226 145 G HA2 0.050 4.010 3.960 -0.001 0.000 0.220 145 G HA3 0.050 4.010 3.960 -0.001 0.000 0.220 145 G C 0.809 175.287 174.900 -0.703 0.000 0.817 145 G CA 0.576 45.139 45.100 -0.895 0.000 0.879 145 G HN 0.899 nan 8.290 nan 0.000 0.669 146 K N 0.691 120.796 120.400 -0.491 0.000 2.668 146 K HA 0.481 4.800 4.320 -0.001 0.000 0.204 146 K C 1.306 177.863 176.600 -0.072 0.000 1.016 146 K CA 0.485 56.665 56.287 -0.178 0.000 1.131 146 K CB -1.481 31.005 32.500 -0.023 0.000 0.891 146 K HN 0.557 nan 8.250 nan 0.000 0.499 147 Y N 1.411 121.620 120.300 -0.151 0.000 1.876 147 Y HA -0.415 4.134 4.550 -0.001 0.000 0.137 147 Y C 1.662 177.625 175.900 0.105 0.000 1.030 147 Y CA 2.007 59.988 58.100 -0.198 0.000 0.680 147 Y CB -1.487 36.789 38.460 -0.306 0.000 0.584 147 Y HN 0.504 nan 8.280 nan 0.000 0.664 148 S N 1.388 117.236 115.700 0.246 0.000 2.481 148 S HA 0.715 5.184 4.470 -0.001 0.000 0.276 148 S C -0.327 174.372 174.600 0.164 0.000 1.247 148 S CA -0.329 57.986 58.200 0.192 0.000 1.053 148 S CB 1.248 64.529 63.200 0.136 0.000 0.925 148 S HN 0.871 nan 8.310 nan 0.000 0.491 149 A N 2.672 125.587 122.820 0.159 0.000 2.565 149 A HA 0.670 4.989 4.320 -0.001 0.000 0.298 149 A C -0.518 177.107 177.584 0.068 0.000 1.062 149 A CA -0.723 51.397 52.037 0.138 0.000 0.723 149 A CB 1.257 20.404 19.000 0.245 0.000 1.282 149 A HN 0.687 nan 8.150 nan 0.000 0.400 150 S N 0.484 116.198 115.700 0.024 0.000 2.478 150 S HA 0.629 5.098 4.470 -0.001 0.000 0.312 150 S C -0.541 174.004 174.600 -0.093 0.000 1.094 150 S CA -0.408 57.779 58.200 -0.021 0.000 1.081 150 S CB 1.369 64.563 63.200 -0.011 0.000 1.007 150 S HN 0.854 nan 8.310 nan 0.000 0.475 151 V N 3.291 123.116 119.914 -0.148 0.000 2.370 151 V HA 0.661 4.780 4.120 -0.001 0.000 0.283 151 V C 0.402 176.354 176.094 -0.236 0.000 1.023 151 V CA -0.923 61.192 62.300 -0.307 0.000 0.857 151 V CB 1.030 32.624 31.823 -0.381 0.000 0.985 151 V HN 0.853 nan 8.190 nan 0.000 0.443 152 K N 2.850 123.100 120.400 -0.250 0.000 2.248 152 K HA 0.835 5.154 4.320 -0.001 0.000 0.281 152 K C 0.070 176.562 176.600 -0.180 0.000 1.054 152 K CA 0.043 56.231 56.287 -0.164 0.000 0.903 152 K CB 1.273 33.703 32.500 -0.116 0.000 1.077 152 K HN 1.202 nan 8.250 nan 0.000 0.474 153 A N 1.394 124.139 122.820 -0.125 0.000 2.301 153 A HA 0.695 5.014 4.320 -0.001 0.000 0.298 153 A C -0.620 176.923 177.584 -0.070 0.000 1.185 153 A CA -0.592 51.385 52.037 -0.100 0.000 0.830 153 A CB 0.953 19.910 19.000 -0.072 0.000 1.112 153 A HN 1.367 nan 8.150 nan 0.000 0.508 154 V N 5.059 124.938 119.914 -0.059 0.000 2.610 154 V HA 0.457 4.577 4.120 -0.001 0.000 0.298 154 V C 0.120 176.195 176.094 -0.032 0.000 1.067 154 V CA -0.190 62.085 62.300 -0.041 0.000 0.894 154 V CB 1.681 33.480 31.823 -0.040 0.000 1.015 154 V HN 1.426 nan 8.190 nan 0.000 0.432 155 V N 4.748 124.647 119.914 -0.025 0.000 3.799 155 V HA 0.796 4.915 4.120 -0.001 0.000 0.273 155 V C 0.112 176.196 176.094 -0.018 0.000 0.973 155 V CA 0.493 62.781 62.300 -0.020 0.000 0.979 155 V CB 1.643 33.458 31.823 -0.013 0.000 1.242 155 V HN 1.021 nan 8.190 nan 0.000 0.426 156 T N 1.364 115.909 114.554 -0.014 0.000 3.999 156 T HA 0.284 4.633 4.350 -0.001 0.000 0.257 156 T C -2.912 171.782 174.700 -0.009 0.000 0.606 156 T CA -0.372 61.720 62.100 -0.012 0.000 0.973 156 T CB 0.692 69.551 68.868 -0.015 0.000 1.182 156 T HN 0.759 nan 8.240 nan 0.000 0.494 157 P HA 0.099 nan 4.420 nan 0.000 0.257 157 P C -0.233 177.065 177.300 -0.004 0.000 1.162 157 P CA 0.206 63.304 63.100 -0.003 0.000 0.762 157 P CB 0.459 32.158 31.700 -0.002 0.000 0.753 158 L N 6.267 127.488 121.223 -0.003 0.000 2.347 158 L HA 0.423 4.762 4.340 -0.001 0.000 0.268 158 L C -0.893 175.976 176.870 -0.000 0.000 1.019 158 L CA -2.167 52.670 54.840 -0.004 0.000 0.806 158 L CB 1.169 43.224 42.059 -0.007 0.000 1.339 158 L HN 0.249 nan 8.230 nan 0.000 0.463 159 P HA -0.113 nan 4.420 nan 0.000 0.208 159 P C 0.189 177.491 177.300 0.005 0.000 1.200 159 P CA 1.152 64.253 63.100 0.002 0.000 0.924 159 P CB 0.030 31.730 31.700 0.001 0.000 0.774 160 R N 0.777 121.279 120.500 0.004 0.000 4.980 160 R HA 0.047 4.386 4.340 -0.001 0.000 0.190 160 R C 0.390 176.696 176.300 0.011 0.000 2.095 160 R CA 0.129 56.233 56.100 0.007 0.000 1.717 160 R CB -1.652 28.651 30.300 0.005 0.000 1.337 160 R HN 0.206 nan 8.270 nan 0.000 0.820 161 N N 1.148 119.855 118.700 0.012 0.000 2.661 161 N HA -0.241 4.499 4.740 -0.001 0.000 0.249 161 N C -0.853 174.665 175.510 0.013 0.000 1.142 161 N CA 0.997 54.057 53.050 0.017 0.000 0.727 161 N CB -0.349 38.153 38.487 0.025 0.000 1.099 161 N HN 0.421 nan 8.380 nan 0.000 0.558 162 R N -0.982 119.522 120.500 0.007 0.000 2.583 162 R HA 0.675 5.014 4.340 -0.001 0.000 0.268 162 R C 0.003 176.302 176.300 -0.000 0.000 1.101 162 R CA -0.306 55.795 56.100 0.002 0.000 1.180 162 R CB 0.965 31.263 30.300 -0.003 0.000 1.128 162 R HN 0.028 nan 8.270 nan 0.000 0.568 163 V N -1.003 118.908 119.914 -0.005 0.000 3.049 163 V HA 0.306 4.425 4.120 -0.001 0.000 0.309 163 V C -0.978 175.105 176.094 -0.018 0.000 1.148 163 V CA -1.089 61.205 62.300 -0.009 0.000 0.990 163 V CB 2.125 33.944 31.823 -0.006 0.000 1.039 163 V HN 0.687 nan 8.190 nan 0.000 0.430 164 D N 1.724 122.111 120.400 -0.022 0.000 2.248 164 D HA 0.486 5.126 4.640 -0.001 0.000 0.246 164 D C -1.163 175.115 176.300 -0.037 0.000 1.027 164 D CA -0.418 53.562 54.000 -0.033 0.000 0.853 164 D CB 2.208 42.989 40.800 -0.032 0.000 1.243 164 D HN 0.624 nan 8.370 nan 0.000 0.462 165 L N 2.698 123.889 121.223 -0.053 0.000 2.384 165 L HA 0.412 4.751 4.340 -0.001 0.000 0.261 165 L C -0.229 176.603 176.870 -0.062 0.000 1.024 165 L CA -0.595 54.215 54.840 -0.051 0.000 0.899 165 L CB 0.572 42.602 42.059 -0.048 0.000 1.243 165 L HN 0.466 nan 8.230 nan 0.000 0.449 166 K N 5.691 126.065 120.400 -0.043 0.000 2.276 166 K HA 0.555 4.874 4.320 -0.001 0.000 0.285 166 K C -0.847 175.734 176.600 -0.032 0.000 1.062 166 K CA -0.185 56.085 56.287 -0.028 0.000 0.918 166 K CB 0.696 33.184 32.500 -0.019 0.000 1.055 166 K HN 0.615 nan 8.250 nan 0.000 0.477 167 L N 2.914 124.142 121.223 0.009 0.000 2.265 167 L HA 0.385 4.725 4.340 -0.001 0.000 0.289 167 L C -0.476 176.227 176.870 -0.278 0.000 1.033 167 L CA -1.254 53.498 54.840 -0.146 0.000 0.814 167 L CB 1.722 43.751 42.059 -0.049 0.000 1.203 167 L HN 0.403 nan 8.230 nan 0.000 0.423 168 V N 4.357 124.061 119.914 -0.350 0.000 2.394 168 V HA 0.335 4.454 4.120 -0.001 0.000 0.282 168 V C -0.405 175.464 176.094 -0.373 0.000 1.031 168 V CA -0.207 61.962 62.300 -0.218 0.000 0.881 168 V CB 1.400 33.175 31.823 -0.081 0.000 0.982 168 V HN 0.374 nan 8.190 nan 0.000 0.451 169 F N 3.565 123.501 119.950 -0.023 0.000 2.293 169 F HA 0.423 4.949 4.527 -0.001 0.000 0.370 169 F C 0.723 176.501 175.800 -0.036 0.000 1.090 169 F CA -0.465 57.483 58.000 -0.086 0.000 1.133 169 F CB 0.970 39.891 39.000 -0.131 0.000 1.360 169 F HN 0.421 nan 8.300 nan 0.000 0.489 170 Q N 3.019 122.867 119.800 0.081 0.000 2.431 170 Q HA 0.054 4.393 4.340 -0.001 0.000 0.234 170 Q C 0.630 176.693 176.000 0.106 0.000 1.203 170 Q CA 0.002 55.855 55.803 0.082 0.000 0.902 170 Q CB 0.531 29.295 28.738 0.043 0.000 1.455 170 Q HN 0.654 nan 8.270 nan 0.000 0.515 171 E N 1.163 121.456 120.200 0.155 0.000 3.787 171 E HA 0.165 4.514 4.350 -0.001 0.000 0.418 171 E C -0.156 176.556 176.600 0.186 0.000 1.529 171 E CA 0.383 56.917 56.400 0.224 0.000 2.366 171 E CB 0.383 30.224 29.700 0.235 0.000 1.118 171 E HN 0.601 nan 8.360 nan 0.000 0.671 172 G N -0.493 108.424 108.800 0.194 0.000 2.707 172 G HA2 0.398 4.357 3.960 -0.001 0.000 0.299 172 G HA3 0.398 4.357 3.960 -0.001 0.000 0.299 172 G C -0.973 173.976 174.900 0.081 0.000 1.442 172 G CA -0.539 44.642 45.100 0.135 0.000 1.009 172 G HN 0.493 nan 8.290 nan 0.000 0.515 173 V N 1.427 121.386 119.914 0.075 0.000 2.539 173 V HA 0.221 4.340 4.120 -0.001 0.000 0.294 173 V C 0.738 176.867 176.094 0.060 0.000 0.994 173 V CA -0.541 61.796 62.300 0.062 0.000 1.169 173 V CB -0.895 30.965 31.823 0.061 0.000 0.898 173 V HN 0.723 nan 8.190 nan 0.000 0.471 174 S N 4.029 119.751 115.700 0.037 0.000 2.564 174 S HA 0.679 5.148 4.470 -0.001 0.000 0.278 174 S C 0.395 175.037 174.600 0.071 0.000 1.333 174 S CA -0.156 58.065 58.200 0.035 0.000 1.048 174 S CB 1.227 64.409 63.200 -0.030 0.000 0.900 174 S HN 1.575 nan 8.310 nan 0.000 0.505 175 A N 1.317 124.213 122.820 0.127 0.000 2.264 175 A HA 0.749 5.068 4.320 -0.001 0.000 0.304 175 A C -0.004 177.602 177.584 0.036 0.000 1.100 175 A CA -0.533 51.542 52.037 0.064 0.000 0.839 175 A CB 0.508 19.498 19.000 -0.017 0.000 1.121 175 A HN 0.769 nan 8.150 nan 0.000 0.496 176 E N 0.294 120.502 120.200 0.014 0.000 2.294 176 E HA 0.382 4.731 4.350 -0.001 0.000 0.272 176 E C -0.639 175.972 176.600 0.019 0.000 0.896 176 E CA -0.475 55.936 56.400 0.019 0.000 0.802 176 E CB 0.595 30.315 29.700 0.034 0.000 1.267 176 E HN 0.671 nan 8.360 nan 0.000 0.406 177 I N 2.069 122.642 120.570 0.006 0.000 3.581 177 I HA -0.242 3.928 4.170 -0.001 0.000 0.304 177 I C 0.722 176.848 176.117 0.015 0.000 1.244 177 I CA 0.836 62.142 61.300 0.009 0.000 1.418 177 I CB 0.011 38.002 38.000 -0.015 0.000 1.503 177 I HN 0.566 nan 8.210 nan 0.000 0.571 178 Q N 3.516 123.338 119.800 0.037 0.000 2.402 178 Q HA 0.110 4.449 4.340 -0.001 0.000 0.206 178 Q C 0.518 176.481 176.000 -0.063 0.000 0.919 178 Q CA 0.527 56.339 55.803 0.016 0.000 0.923 178 Q CB 0.413 29.196 28.738 0.076 0.000 1.048 178 Q HN 0.845 nan 8.270 nan 0.000 0.515 179 Q N 0.819 120.534 119.800 -0.141 0.000 2.487 179 Q HA 0.230 4.569 4.340 -0.001 0.000 0.234 179 Q C -1.538 174.345 176.000 -0.195 0.000 0.828 179 Q CA -0.151 55.524 55.803 -0.214 0.000 0.907 179 Q CB 1.032 29.546 28.738 -0.373 0.000 1.462 179 Q HN 0.175 nan 8.270 nan 0.000 0.442 180 I N 3.550 124.074 120.570 -0.077 0.000 2.533 180 I HA 0.173 4.343 4.170 -0.001 0.000 0.284 180 I C 0.355 176.452 176.117 -0.034 0.000 1.109 180 I CA 0.058 61.345 61.300 -0.022 0.000 1.412 180 I CB 0.411 38.466 38.000 0.092 0.000 1.396 180 I HN 0.537 nan 8.210 nan 0.000 0.543 181 N N 7.168 125.846 118.700 -0.036 0.000 2.525 181 N HA 0.677 5.416 4.740 -0.001 0.000 0.288 181 N C -0.772 174.743 175.510 0.008 0.000 1.242 181 N CA -0.595 52.437 53.050 -0.029 0.000 0.905 181 N CB 2.860 41.318 38.487 -0.049 0.000 1.258 181 N HN 0.387 nan 8.380 nan 0.000 0.551 182 I N 1.201 121.772 120.570 0.001 0.000 2.599 182 I HA 0.157 4.326 4.170 -0.001 0.000 0.285 182 I C -1.218 174.891 176.117 -0.014 0.000 1.168 182 I CA -0.475 60.832 61.300 0.012 0.000 1.060 182 I CB 2.243 40.261 38.000 0.031 0.000 1.249 182 I HN 0.011 nan 8.210 nan 0.000 0.442 183 V N 5.306 125.210 119.914 -0.017 0.000 2.448 183 V HA 0.788 4.908 4.120 -0.001 0.000 0.295 183 V C 0.714 176.778 176.094 -0.049 0.000 1.025 183 V CA 0.614 62.894 62.300 -0.034 0.000 0.859 183 V CB 1.511 33.325 31.823 -0.015 0.000 0.988 183 V HN 1.032 nan 8.190 nan 0.000 0.431 184 G N 4.474 113.212 108.800 -0.103 0.000 2.318 184 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.172 184 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.172 184 G C 0.075 174.815 174.900 -0.266 0.000 1.002 184 G CA -0.014 45.022 45.100 -0.107 0.000 0.697 184 G HN 0.853 nan 8.290 nan 0.000 0.483 185 N N -0.550 117.969 118.700 -0.302 0.000 2.529 185 N HA 0.622 5.361 4.740 -0.001 0.000 0.278 185 N C 0.533 175.686 175.510 -0.596 0.000 1.146 185 N CA -0.304 52.613 53.050 -0.222 0.000 0.980 185 N CB 0.921 39.417 38.487 0.016 0.000 1.124 185 N HN 0.229 nan 8.380 nan 0.000 0.458 186 H N 0.840 119.971 119.070 0.103 0.000 2.636 186 H HA 0.133 4.688 4.556 -0.001 0.000 0.202 186 H C 1.728 177.019 175.328 -0.062 0.000 0.870 186 H CA 0.541 56.605 56.048 0.027 0.000 0.943 186 H CB -0.327 29.453 29.762 0.030 0.000 1.259 186 H HN 0.694 nan 8.280 nan 0.000 0.440 187 A N 1.639 124.455 122.820 -0.007 0.000 1.917 187 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 187 A C 0.400 177.494 177.584 -0.817 0.000 1.182 187 A CA 1.438 53.195 52.037 -0.466 0.000 0.633 187 A CB -0.608 17.988 19.000 -0.673 0.000 0.819 187 A HN 0.151 nan 8.150 nan 0.000 0.448 188 F N -2.421 117.488 119.950 -0.069 0.000 2.561 188 F HA 0.476 5.002 4.527 -0.001 0.000 0.321 188 F C 0.580 176.322 175.800 -0.098 0.000 1.065 188 F CA -0.728 57.199 58.000 -0.122 0.000 0.934 188 F CB 1.494 40.315 39.000 -0.298 0.000 1.215 188 F HN -0.177 nan 8.300 nan 0.000 0.471 189 T N 0.125 114.733 114.554 0.090 0.000 2.930 189 T HA -0.007 4.342 4.350 -0.001 0.000 0.306 189 T C 1.441 176.131 174.700 -0.017 0.000 1.045 189 T CA 0.452 62.564 62.100 0.020 0.000 1.134 189 T CB 0.792 69.667 68.868 0.012 0.000 0.961 189 T HN 0.916 nan 8.240 nan 0.000 0.545 190 T N 2.043 116.582 114.554 -0.026 0.000 3.052 190 T HA -0.206 4.143 4.350 -0.001 0.000 0.270 190 T C 1.032 175.687 174.700 -0.076 0.000 1.181 190 T CA 2.351 64.425 62.100 -0.043 0.000 1.079 190 T CB -0.483 68.364 68.868 -0.036 0.000 0.817 190 T HN 0.896 nan 8.240 nan 0.000 0.592 191 D N -1.087 119.260 120.400 -0.089 0.000 2.490 191 D HA 0.017 4.656 4.640 -0.001 0.000 0.246 191 D C 1.499 177.711 176.300 -0.146 0.000 1.196 191 D CA 0.070 53.997 54.000 -0.122 0.000 0.812 191 D CB -0.316 40.433 40.800 -0.085 0.000 1.191 191 D HN 0.622 nan 8.370 nan 0.000 0.531 192 E N 1.105 121.228 120.200 -0.128 0.000 2.435 192 E HA 0.007 4.356 4.350 -0.001 0.000 0.195 192 E C 1.664 178.087 176.600 -0.294 0.000 1.029 192 E CA 0.124 56.451 56.400 -0.122 0.000 0.865 192 E CB -0.091 29.599 29.700 -0.017 0.000 0.833 192 E HN 0.344 nan 8.360 nan 0.000 0.510 193 L N 0.830 121.805 121.223 -0.414 0.000 2.007 193 L HA -0.080 4.260 4.340 -0.001 0.000 0.205 193 L C 2.668 179.163 176.870 -0.626 0.000 1.073 193 L CA 1.029 55.523 54.840 -0.577 0.000 0.744 193 L CB -0.481 41.349 42.059 -0.382 0.000 0.898 193 L HN 0.082 nan 8.230 nan 0.000 0.435 194 I N -0.351 119.826 120.570 -0.655 0.000 2.264 194 I HA -0.339 3.830 4.170 -0.001 0.000 0.248 194 I C 2.850 178.486 176.117 -0.801 0.000 1.111 194 I CA 1.176 61.817 61.300 -1.098 0.000 1.382 194 I CB -0.408 37.290 38.000 -0.503 0.000 1.060 194 I HN 0.306 nan 8.210 nan 0.000 0.418 195 S N 0.422 115.892 115.700 -0.384 0.000 2.461 195 S HA -0.333 4.136 4.470 -0.001 0.000 0.266 195 S C 1.821 176.278 174.600 -0.239 0.000 1.138 195 S CA 2.076 60.133 58.200 -0.238 0.000 1.146 195 S CB -0.554 62.564 63.200 -0.138 0.000 1.042 195 S HN 0.550 nan 8.310 nan 0.000 0.448 196 H N -1.421 117.529 119.070 -0.199 0.000 2.551 196 H HA 0.187 4.742 4.556 -0.001 0.000 0.271 196 H C -0.192 175.195 175.328 0.098 0.000 0.984 196 H CA -0.269 55.760 56.048 -0.033 0.000 1.164 196 H CB -0.024 29.746 29.762 0.014 0.000 1.437 196 H HN 0.322 nan 8.280 nan 0.000 0.550 197 F N 2.776 122.771 119.950 0.075 0.000 2.629 197 F HA -0.058 4.469 4.527 -0.001 0.000 0.377 197 F C 1.092 176.895 175.800 0.006 0.000 1.101 197 F CA -0.065 57.951 58.000 0.026 0.000 1.301 197 F CB 0.336 39.334 39.000 -0.005 0.000 1.062 197 F HN 0.068 nan 8.300 nan 0.000 0.583 198 Q N 4.942 124.847 119.800 0.175 0.000 2.340 198 Q HA 0.629 4.969 4.340 -0.001 0.000 0.259 198 Q C -0.602 175.389 176.000 -0.016 0.000 0.964 198 Q CA -0.651 55.191 55.803 0.064 0.000 0.900 198 Q CB 2.314 31.068 28.738 0.026 0.000 1.228 198 Q HN 0.813 nan 8.270 nan 0.000 0.449 199 L N 1.766 122.986 121.223 -0.006 0.000 5.392 199 L HA 0.149 4.488 4.340 -0.001 0.000 0.242 199 L C -1.998 174.874 176.870 0.003 0.000 1.154 199 L CA -0.315 54.494 54.840 -0.051 0.000 0.928 199 L CB 0.548 42.541 42.059 -0.109 0.000 1.635 199 L HN 0.558 nan 8.230 nan 0.000 0.382 200 R N 2.480 122.983 120.500 0.005 0.000 2.912 200 R HA 0.435 4.774 4.340 -0.001 0.000 0.262 200 R C -0.321 175.990 176.300 0.019 0.000 1.057 200 R CA -0.195 55.916 56.100 0.020 0.000 0.981 200 R CB 1.258 31.575 30.300 0.028 0.000 1.201 200 R HN 0.753 nan 8.270 nan 0.000 0.484 201 D N -0.099 120.313 120.400 0.021 0.000 2.370 201 D HA -0.024 4.615 4.640 -0.001 0.000 0.256 201 D C -0.162 176.160 176.300 0.036 0.000 1.197 201 D CA 0.711 54.725 54.000 0.024 0.000 0.922 201 D CB 0.217 41.031 40.800 0.024 0.000 0.911 201 D HN 0.351 nan 8.370 nan 0.000 0.517 202 E N -1.557 118.668 120.200 0.042 0.000 2.425 202 E HA 0.521 4.870 4.350 -0.001 0.000 0.272 202 E C -1.483 175.161 176.600 0.072 0.000 1.061 202 E CA -1.125 55.310 56.400 0.058 0.000 0.877 202 E CB 2.234 31.965 29.700 0.051 0.000 1.590 202 E HN -0.122 nan 8.360 nan 0.000 0.462 203 V N 1.383 121.347 119.914 0.083 0.000 2.668 203 V HA 0.299 4.419 4.120 -0.001 0.000 0.304 203 V C -2.184 173.884 176.094 -0.042 0.000 1.071 203 V CA -1.291 61.049 62.300 0.066 0.000 0.894 203 V CB 1.163 33.052 31.823 0.109 0.000 1.008 203 V HN 0.616 nan 8.190 nan 0.000 0.425 204 P HA 0.062 nan 4.420 nan 0.000 0.335 204 P C -0.383 176.711 177.300 -0.342 0.000 1.416 204 P CA -0.226 62.614 63.100 -0.433 0.000 0.828 204 P CB 0.064 31.072 31.700 -1.153 0.000 1.966 205 W N -1.001 120.249 121.300 -0.085 0.000 2.804 205 W HA 0.157 4.816 4.660 -0.001 0.000 0.360 205 W C -0.769 175.749 176.519 -0.003 0.000 1.386 205 W CA -1.150 56.134 57.345 -0.102 0.000 1.407 205 W CB -1.260 28.154 29.460 -0.076 0.000 1.534 205 W HN 0.136 nan 8.180 nan 0.000 0.552 206 W N 6.270 127.537 121.300 -0.056 0.000 2.851 206 W HA -0.225 4.435 4.660 -0.001 0.000 0.447 206 W C 1.195 177.664 176.519 -0.083 0.000 1.025 206 W CA 0.245 57.519 57.345 -0.118 0.000 1.316 206 W CB -1.814 27.613 29.460 -0.055 0.000 1.303 206 W HN 0.601 nan 8.180 nan 0.000 0.559 207 N N 1.236 119.930 118.700 -0.010 0.000 2.119 207 N HA -0.037 4.702 4.740 -0.001 0.000 0.190 207 N C 0.331 175.832 175.510 -0.016 0.000 1.068 207 N CA 1.310 54.354 53.050 -0.010 0.000 0.872 207 N CB -0.507 37.862 38.487 -0.197 0.000 1.053 207 N HN -0.014 nan 8.380 nan 0.000 0.447 208 V N -0.335 119.530 119.914 -0.081 0.000 3.727 208 V HA 0.222 4.341 4.120 -0.001 0.000 0.519 208 V C 0.978 177.031 176.094 -0.068 0.000 1.676 208 V CA -0.421 61.845 62.300 -0.057 0.000 2.301 208 V CB 0.601 32.414 31.823 -0.015 0.000 1.103 208 V HN 0.192 nan 8.190 nan 0.000 0.623 209 V N 1.842 121.689 119.914 -0.111 0.000 2.287 209 V HA -0.059 4.060 4.120 -0.001 0.000 0.248 209 V C 2.282 178.318 176.094 -0.098 0.000 1.053 209 V CA 3.407 65.663 62.300 -0.074 0.000 1.027 209 V CB -0.255 31.505 31.823 -0.105 0.000 0.646 209 V HN 1.092 nan 8.190 nan 0.000 0.447 210 G N -0.061 108.647 108.800 -0.152 0.000 4.862 210 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.344 210 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.344 210 G C 0.454 175.242 174.900 -0.187 0.000 1.365 210 G CA 0.698 45.701 45.100 -0.161 0.000 1.066 210 G HN 0.561 nan 8.290 nan 0.000 0.808 211 D N 1.801 122.111 120.400 -0.150 0.000 2.696 211 D HA 0.531 5.170 4.640 -0.001 0.000 0.269 211 D C 1.293 177.527 176.300 -0.110 0.000 1.319 211 D CA 1.370 55.272 54.000 -0.164 0.000 0.826 211 D CB 0.092 40.792 40.800 -0.167 0.000 1.086 211 D HN 1.710 nan 8.370 nan 0.000 0.481 212 R N -0.625 119.824 120.500 -0.085 0.000 3.644 212 R HA -0.212 4.128 4.340 -0.001 0.000 0.308 212 R C 1.382 177.675 176.300 -0.010 0.000 1.161 212 R CA 1.673 57.753 56.100 -0.032 0.000 0.819 212 R CB -3.199 27.089 30.300 -0.021 0.000 1.363 212 R HN 0.479 nan 8.270 nan 0.000 0.479 213 K N -0.805 119.591 120.400 -0.007 0.000 2.217 213 K HA 0.078 4.397 4.320 -0.001 0.000 0.202 213 K C 1.752 178.384 176.600 0.053 0.000 1.051 213 K CA 1.753 58.044 56.287 0.007 0.000 0.952 213 K CB -0.484 32.016 32.500 0.000 0.000 0.736 213 K HN 1.034 nan 8.250 nan 0.000 0.453 214 Y N 1.411 121.671 120.300 -0.067 0.000 2.089 214 Y HA -0.218 4.331 4.550 -0.001 0.000 0.282 214 Y C 2.599 178.461 175.900 -0.064 0.000 1.139 214 Y CA 2.187 60.247 58.100 -0.067 0.000 1.123 214 Y CB -0.366 38.041 38.460 -0.087 0.000 0.980 214 Y HN 0.345 nan 8.280 nan 0.000 0.493 215 Q N 0.516 120.309 119.800 -0.012 0.000 2.096 215 Q HA -0.249 4.091 4.340 -0.001 0.000 0.208 215 Q C 2.501 178.426 176.000 -0.125 0.000 0.993 215 Q CA 3.137 58.881 55.803 -0.098 0.000 0.862 215 Q CB -0.848 27.870 28.738 -0.033 0.000 0.915 215 Q HN 0.554 nan 8.270 nan 0.000 0.416 216 K N 0.669 121.022 120.400 -0.079 0.000 1.978 216 K HA -0.244 4.076 4.320 -0.001 0.000 0.214 216 K C 1.976 178.512 176.600 -0.108 0.000 1.049 216 K CA 1.886 58.126 56.287 -0.079 0.000 0.939 216 K CB -1.212 31.259 32.500 -0.048 0.000 0.721 216 K HN 0.484 nan 8.250 nan 0.000 0.441 217 Q N -0.242 119.498 119.800 -0.100 0.000 2.065 217 Q HA -0.256 4.083 4.340 -0.001 0.000 0.213 217 Q C 2.392 178.283 176.000 -0.182 0.000 1.012 217 Q CA 2.235 57.969 55.803 -0.115 0.000 0.876 217 Q CB -0.126 28.557 28.738 -0.091 0.000 0.954 217 Q HN 0.407 nan 8.270 nan 0.000 0.413 218 K N 0.358 120.579 120.400 -0.298 0.000 2.057 218 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 218 K C 1.969 178.419 176.600 -0.249 0.000 1.049 218 K CA 0.568 56.660 56.287 -0.325 0.000 0.931 218 K CB -0.680 31.531 32.500 -0.482 0.000 0.714 218 K HN 0.242 nan 8.250 nan 0.000 0.440 219 L N 1.119 122.208 121.223 -0.223 0.000 2.083 219 L HA -0.116 4.224 4.340 -0.001 0.000 0.209 219 L C 2.055 178.795 176.870 -0.215 0.000 1.083 219 L CA 1.857 56.560 54.840 -0.228 0.000 0.752 219 L CB -1.035 40.924 42.059 -0.166 0.000 0.899 219 L HN 0.074 nan 8.230 nan 0.000 0.433 220 A N -0.222 122.505 122.820 -0.156 0.000 1.855 220 A HA -0.065 4.254 4.320 -0.001 0.000 0.215 220 A C 2.396 179.912 177.584 -0.114 0.000 1.191 220 A CA 1.452 53.420 52.037 -0.115 0.000 0.613 220 A CB -1.340 17.613 19.000 -0.079 0.000 0.829 220 A HN 0.462 nan 8.150 nan 0.000 0.442 221 G N -0.016 108.713 108.800 -0.117 0.000 2.469 221 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.219 221 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.219 221 G C 1.127 175.966 174.900 -0.101 0.000 1.150 221 G CA 1.452 46.501 45.100 -0.086 0.000 0.763 221 G HN 0.463 nan 8.290 nan 0.000 0.561 222 D N 0.392 120.655 120.400 -0.228 0.000 2.084 222 D HA -0.061 4.579 4.640 -0.001 0.000 0.194 222 D C 2.536 178.631 176.300 -0.341 0.000 0.990 222 D CA 0.448 54.186 54.000 -0.437 0.000 0.826 222 D CB -0.496 39.657 40.800 -1.078 0.000 0.971 222 D HN 0.265 nan 8.370 nan 0.000 0.453 223 L N 0.467 121.512 121.223 -0.296 0.000 2.265 223 L HA -0.172 4.167 4.340 -0.001 0.000 0.215 223 L C 2.180 179.058 176.870 0.014 0.000 1.117 223 L CA 0.825 55.596 54.840 -0.116 0.000 0.782 223 L CB -0.053 41.947 42.059 -0.099 0.000 0.914 223 L HN -0.044 nan 8.230 nan 0.000 0.441 224 E N -0.446 119.754 120.200 0.001 0.000 2.112 224 E HA -0.127 4.223 4.350 -0.001 0.000 0.190 224 E C 2.025 178.681 176.600 0.093 0.000 0.979 224 E CA 1.400 57.831 56.400 0.051 0.000 0.814 224 E CB -0.038 29.677 29.700 0.025 0.000 0.762 224 E HN 0.295 nan 8.360 nan 0.000 0.460 225 T N 1.125 115.743 114.554 0.106 0.000 2.821 225 T HA -0.074 4.276 4.350 -0.001 0.000 0.267 225 T C 1.901 176.720 174.700 0.199 0.000 1.046 225 T CA 0.881 63.074 62.100 0.155 0.000 1.139 225 T CB -0.263 68.744 68.868 0.232 0.000 0.871 225 T HN 0.135 nan 8.240 nan 0.000 0.454 226 L N 0.587 121.964 121.223 0.257 0.000 1.989 226 L HA -0.167 4.173 4.340 -0.001 0.000 0.211 226 L C 2.853 179.807 176.870 0.140 0.000 1.071 226 L CA 1.648 56.629 54.840 0.235 0.000 0.749 226 L CB -0.234 42.012 42.059 0.311 0.000 0.890 226 L HN 0.159 nan 8.230 nan 0.000 0.431 227 R N -0.669 119.959 120.500 0.213 0.000 2.075 227 R HA -0.178 4.162 4.340 -0.001 0.000 0.230 227 R C 2.332 178.688 176.300 0.093 0.000 1.140 227 R CA 2.022 58.247 56.100 0.209 0.000 0.928 227 R CB -0.374 30.149 30.300 0.372 0.000 0.834 227 R HN 0.263 nan 8.270 nan 0.000 0.429 228 S N -0.291 115.479 115.700 0.116 0.000 2.423 228 S HA -0.228 4.241 4.470 -0.001 0.000 0.238 228 S C 1.300 175.916 174.600 0.027 0.000 1.028 228 S CA 1.471 59.715 58.200 0.074 0.000 1.000 228 S CB -0.443 62.787 63.200 0.050 0.000 0.797 228 S HN 0.401 nan 8.310 nan 0.000 0.487 229 Y N 0.691 120.916 120.300 -0.125 0.000 2.118 229 Y HA -0.251 4.298 4.550 -0.001 0.000 0.260 229 Y C 2.075 177.799 175.900 -0.292 0.000 1.087 229 Y CA 1.718 59.657 58.100 -0.268 0.000 1.075 229 Y CB -0.791 37.452 38.460 -0.362 0.000 0.995 229 Y HN 0.133 nan 8.280 nan 0.000 0.475 230 Y N 0.507 120.711 120.300 -0.160 0.000 2.062 230 Y HA -0.412 4.137 4.550 -0.001 0.000 0.273 230 Y C 2.417 178.370 175.900 0.087 0.000 1.206 230 Y CA 2.252 60.206 58.100 -0.242 0.000 1.125 230 Y CB -1.013 36.951 38.460 -0.826 0.000 0.951 230 Y HN 0.203 nan 8.280 nan 0.000 0.501 231 L N -0.789 120.574 121.223 0.233 0.000 1.994 231 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 231 L C 1.924 178.950 176.870 0.259 0.000 1.071 231 L CA 1.486 56.535 54.840 0.349 0.000 0.745 231 L CB -0.717 41.535 42.059 0.322 0.000 0.892 231 L HN 0.148 nan 8.230 nan 0.000 0.431 232 D N 0.197 120.641 120.400 0.073 0.000 2.393 232 D HA -0.151 4.488 4.640 -0.001 0.000 0.220 232 D C 1.951 178.235 176.300 -0.025 0.000 0.974 232 D CA 1.070 55.045 54.000 -0.042 0.000 0.931 232 D CB 0.008 40.717 40.800 -0.153 0.000 0.889 232 D HN 0.325 nan 8.370 nan 0.000 0.512 233 R N -1.806 118.755 120.500 0.101 0.000 2.476 233 R HA 0.270 4.609 4.340 -0.001 0.000 0.276 233 R C 1.207 177.667 176.300 0.267 0.000 0.941 233 R CA 0.477 56.678 56.100 0.168 0.000 1.088 233 R CB 1.347 31.763 30.300 0.193 0.000 1.216 233 R HN 0.117 nan 8.270 nan 0.000 0.533 234 G N 0.038 109.039 108.800 0.335 0.000 2.336 234 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.194 234 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.194 234 G C -0.374 174.681 174.900 0.257 0.000 0.999 234 G CA -0.662 44.591 45.100 0.256 0.000 0.669 234 G HN 0.199 nan 8.290 nan 0.000 0.482 235 Y N 2.785 123.303 120.300 0.363 0.000 2.568 235 Y HA 0.640 5.190 4.550 -0.001 0.000 0.338 235 Y C 1.338 177.427 175.900 0.315 0.000 1.245 235 Y CA -0.297 58.040 58.100 0.395 0.000 1.667 235 Y CB -0.318 38.434 38.460 0.487 0.000 1.568 235 Y HN 0.499 nan 8.280 nan 0.000 0.471 236 A N 2.316 125.269 122.820 0.221 0.000 2.387 236 A HA 0.328 4.647 4.320 -0.001 0.000 0.251 236 A C 1.317 178.975 177.584 0.124 0.000 1.113 236 A CA -0.111 51.871 52.037 -0.091 0.000 0.794 236 A CB 0.137 18.797 19.000 -0.568 0.000 1.069 236 A HN 0.905 nan 8.150 nan 0.000 0.506 237 R N -2.487 118.031 120.500 0.031 0.000 3.922 237 R HA -0.208 4.132 4.340 -0.001 0.000 0.447 237 R C -0.309 176.079 176.300 0.146 0.000 1.035 237 R CA 1.159 57.302 56.100 0.072 0.000 1.289 237 R CB -2.299 28.061 30.300 0.100 0.000 1.906 237 R HN 0.706 nan 8.270 nan 0.000 0.540 238 F N 3.022 123.027 119.950 0.093 0.000 2.519 238 F HA 0.248 4.775 4.527 -0.001 0.000 0.375 238 F C 0.141 175.927 175.800 -0.023 0.000 1.084 238 F CA -0.382 57.636 58.000 0.030 0.000 1.147 238 F CB 0.234 39.258 39.000 0.039 0.000 1.088 238 F HN -0.124 nan 8.300 nan 0.000 0.555 239 N N 6.480 124.767 118.700 -0.687 0.000 2.405 239 N HA 0.358 5.097 4.740 -0.001 0.000 0.299 239 N C -0.314 174.707 175.510 -0.814 0.000 1.075 239 N CA -0.548 52.138 53.050 -0.607 0.000 0.884 239 N CB 1.760 40.078 38.487 -0.282 0.000 1.194 239 N HN 0.581 nan 8.380 nan 0.000 0.491 240 I N 2.161 122.389 120.570 -0.571 0.000 2.204 240 I HA 0.038 4.208 4.170 -0.001 0.000 0.285 240 I C 0.379 176.365 176.117 -0.219 0.000 1.112 240 I CA -0.322 60.755 61.300 -0.372 0.000 1.502 240 I CB -0.122 37.760 38.000 -0.197 0.000 1.499 240 I HN 0.299 nan 8.210 nan 0.000 0.661 241 D N 2.359 122.631 120.400 -0.214 0.000 2.315 241 D HA -0.181 4.459 4.640 -0.001 0.000 0.198 241 D C 0.766 177.013 176.300 -0.088 0.000 1.010 241 D CA 1.450 55.372 54.000 -0.131 0.000 0.911 241 D CB 0.009 40.744 40.800 -0.108 0.000 0.897 241 D HN 0.641 nan 8.370 nan 0.000 0.455 242 S N -3.763 111.886 115.700 -0.083 0.000 2.680 242 S HA 0.293 4.762 4.470 -0.001 0.000 0.284 242 S C -0.782 173.790 174.600 -0.046 0.000 1.055 242 S CA -1.001 57.166 58.200 -0.055 0.000 0.849 242 S CB 1.338 64.513 63.200 -0.040 0.000 1.068 242 S HN -0.132 nan 8.310 nan 0.000 0.453 243 T N 1.401 115.934 114.554 -0.035 0.000 3.377 243 T HA 0.316 4.665 4.350 -0.001 0.000 0.270 243 T C -0.088 174.601 174.700 -0.018 0.000 1.586 243 T CA -0.394 61.688 62.100 -0.030 0.000 1.487 243 T CB 0.125 68.971 68.868 -0.036 0.000 0.994 243 T HN 0.646 nan 8.240 nan 0.000 0.689 244 Q N 2.076 121.869 119.800 -0.011 0.000 2.604 244 Q HA 0.033 4.372 4.340 -0.001 0.000 0.307 244 Q C -0.308 175.698 176.000 0.010 0.000 1.208 244 Q CA 0.235 56.038 55.803 0.000 0.000 1.059 244 Q CB 0.034 28.776 28.738 0.006 0.000 1.127 244 Q HN 0.368 nan 8.270 nan 0.000 0.425 245 V N 2.642 122.559 119.914 0.006 0.000 2.481 245 V HA 0.317 4.436 4.120 -0.001 0.000 0.286 245 V C 0.289 176.389 176.094 0.011 0.000 1.042 245 V CA -0.155 62.151 62.300 0.010 0.000 0.928 245 V CB 1.653 33.471 31.823 -0.009 0.000 0.986 245 V HN 0.696 nan 8.190 nan 0.000 0.462 246 S N 4.259 119.976 115.700 0.027 0.000 2.823 246 S HA 0.900 5.369 4.470 -0.001 0.000 0.316 246 S C -1.360 173.199 174.600 -0.069 0.000 1.116 246 S CA -0.599 57.594 58.200 -0.010 0.000 0.911 246 S CB 1.710 64.914 63.200 0.006 0.000 1.276 246 S HN 0.549 nan 8.310 nan 0.000 0.565 247 L N 1.417 122.554 121.223 -0.144 0.000 2.472 247 L HA 0.560 4.900 4.340 -0.001 0.000 0.260 247 L C -0.286 176.410 176.870 -0.289 0.000 0.963 247 L CA 0.045 54.757 54.840 -0.214 0.000 0.829 247 L CB 1.691 43.631 42.059 -0.197 0.000 1.348 247 L HN 0.872 nan 8.230 nan 0.000 0.408 248 T N 3.697 118.043 114.554 -0.347 0.000 2.856 248 T HA 0.113 4.462 4.350 -0.001 0.000 0.329 248 T C -1.960 172.620 174.700 -0.199 0.000 1.094 248 T CA -0.335 61.550 62.100 -0.358 0.000 1.112 248 T CB -0.012 68.710 68.868 -0.243 0.000 1.009 248 T HN 0.572 nan 8.240 nan 0.000 0.550 249 P HA -0.037 nan 4.420 nan 0.000 0.217 249 P C 0.859 178.128 177.300 -0.052 0.000 1.151 249 P CA 0.834 63.882 63.100 -0.087 0.000 0.828 249 P CB -0.003 31.655 31.700 -0.071 0.000 0.788 250 D N -0.835 119.534 120.400 -0.052 0.000 2.856 250 D HA 0.063 4.702 4.640 -0.001 0.000 0.242 250 D C 0.527 176.816 176.300 -0.018 0.000 1.226 250 D CA -0.017 53.969 54.000 -0.022 0.000 0.855 250 D CB -1.085 39.706 40.800 -0.015 0.000 1.065 250 D HN 0.044 nan 8.370 nan 0.000 0.462 251 K N -0.264 120.121 120.400 -0.025 0.000 3.017 251 K HA -0.327 3.992 4.320 -0.001 0.000 0.246 251 K C 1.497 178.076 176.600 -0.034 0.000 0.862 251 K CA 2.217 58.489 56.287 -0.026 0.000 0.631 251 K CB -2.658 29.870 32.500 0.047 0.000 1.358 251 K HN 0.782 nan 8.250 nan 0.000 0.484 252 K N -0.668 119.705 120.400 -0.045 0.000 1.964 252 K HA 0.421 4.740 4.320 -0.001 0.000 0.218 252 K C 1.759 178.346 176.600 -0.021 0.000 1.043 252 K CA 1.700 57.976 56.287 -0.019 0.000 0.966 252 K CB -0.678 31.815 32.500 -0.010 0.000 0.739 252 K HN 1.771 nan 8.250 nan 0.000 0.443 253 G N -1.559 107.228 108.800 -0.021 0.000 2.730 253 G HA2 0.570 4.529 3.960 -0.001 0.000 0.289 253 G HA3 0.570 4.529 3.960 -0.001 0.000 0.289 253 G C -0.807 174.096 174.900 0.005 0.000 1.341 253 G CA -0.612 44.490 45.100 0.004 0.000 0.932 253 G HN 0.410 nan 8.290 nan 0.000 0.481 254 I N -0.574 120.017 120.570 0.035 0.000 2.612 254 I HA 0.272 4.442 4.170 -0.001 0.000 0.295 254 I C -0.876 175.430 176.117 0.313 0.000 1.011 254 I CA -0.623 60.706 61.300 0.048 0.000 1.326 254 I CB 1.318 39.290 38.000 -0.048 0.000 1.427 254 I HN 0.280 nan 8.210 nan 0.000 0.537 255 Y N 3.989 124.247 120.300 -0.070 0.000 2.562 255 Y HA 0.327 4.876 4.550 -0.001 0.000 0.363 255 Y C -0.028 175.848 175.900 -0.038 0.000 0.991 255 Y CA -0.877 57.197 58.100 -0.044 0.000 1.121 255 Y CB 0.538 38.976 38.460 -0.036 0.000 1.159 255 Y HN 0.145 nan 8.280 nan 0.000 0.651 256 V N 1.916 121.859 119.914 0.048 0.000 2.814 256 V HA 0.043 4.162 4.120 -0.001 0.000 0.307 256 V C 0.461 176.554 176.094 -0.001 0.000 1.089 256 V CA 0.963 63.266 62.300 0.006 0.000 1.212 256 V CB 0.542 32.349 31.823 -0.026 0.000 0.912 256 V HN 0.622 nan 8.190 nan 0.000 0.497 257 T N 3.955 118.512 114.554 0.005 0.000 3.032 257 T HA 0.406 4.755 4.350 -0.001 0.000 0.312 257 T C -0.777 173.923 174.700 -0.000 0.000 1.078 257 T CA -0.401 61.701 62.100 0.004 0.000 1.028 257 T CB 1.704 70.580 68.868 0.014 0.000 1.091 257 T HN 0.330 nan 8.240 nan 0.000 0.457 258 V N 4.413 124.331 119.914 0.007 0.000 2.370 258 V HA 0.394 4.513 4.120 -0.001 0.000 0.283 258 V C -0.121 175.968 176.094 -0.008 0.000 1.023 258 V CA -0.925 61.378 62.300 0.004 0.000 0.857 258 V CB 1.272 33.118 31.823 0.037 0.000 0.985 258 V HN 0.767 nan 8.190 nan 0.000 0.443 259 N N 5.709 124.390 118.700 -0.032 0.000 2.558 259 N HA 0.409 5.148 4.740 -0.001 0.000 0.233 259 N C -0.376 175.080 175.510 -0.090 0.000 1.038 259 N CA -0.145 52.877 53.050 -0.046 0.000 0.934 259 N CB 1.895 40.358 38.487 -0.040 0.000 1.175 259 N HN 0.584 nan 8.380 nan 0.000 0.512 260 I N 0.709 121.228 120.570 -0.085 0.000 2.886 260 I HA 0.126 4.295 4.170 -0.001 0.000 0.299 260 I C 0.230 176.257 176.117 -0.150 0.000 1.044 260 I CA 0.203 61.413 61.300 -0.150 0.000 1.310 260 I CB 1.046 39.020 38.000 -0.043 0.000 1.441 260 I HN 0.206 nan 8.210 nan 0.000 0.578 261 T N 4.573 118.987 114.554 -0.234 0.000 3.160 261 T HA 0.159 4.508 4.350 -0.001 0.000 0.344 261 T C -1.003 173.679 174.700 -0.029 0.000 0.981 261 T CA -0.635 61.409 62.100 -0.094 0.000 1.170 261 T CB 0.249 69.065 68.868 -0.087 0.000 1.016 261 T HN 0.617 nan 8.240 nan 0.000 0.492 262 E N 2.072 122.335 120.200 0.106 0.000 2.259 262 E HA 0.602 4.951 4.350 -0.001 0.000 0.281 262 E C 0.886 177.708 176.600 0.370 0.000 1.027 262 E CA -0.954 55.599 56.400 0.255 0.000 0.838 262 E CB 1.022 30.869 29.700 0.245 0.000 1.066 262 E HN 0.473 nan 8.360 nan 0.000 0.401 263 G N 2.796 111.903 108.800 0.512 0.000 2.583 263 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.275 263 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.275 263 G C -0.187 175.009 174.900 0.493 0.000 1.342 263 G CA -0.449 44.940 45.100 0.481 0.000 1.030 263 G HN 0.608 nan 8.290 nan 0.000 0.520 264 D N -0.800 119.761 120.400 0.268 0.000 2.423 264 D HA 0.279 4.919 4.640 -0.001 0.000 0.255 264 D C 0.651 176.782 176.300 -0.280 0.000 1.174 264 D CA 0.013 53.988 54.000 -0.042 0.000 1.008 264 D CB 0.744 41.365 40.800 -0.298 0.000 1.101 264 D HN 0.288 nan 8.370 nan 0.000 0.516 265 Q N -0.492 118.972 119.800 -0.560 0.000 2.318 265 Q HA 0.404 4.743 4.340 -0.001 0.000 0.222 265 Q C -1.026 174.645 176.000 -0.548 0.000 1.003 265 Q CA -0.262 55.202 55.803 -0.566 0.000 0.936 265 Q CB 0.878 29.305 28.738 -0.519 0.000 1.204 265 Q HN 0.381 nan 8.270 nan 0.000 0.524 266 Y N -1.285 118.962 120.300 -0.088 0.000 2.441 266 Y HA 0.381 4.931 4.550 -0.001 0.000 0.334 266 Y C 0.018 175.940 175.900 0.035 0.000 1.061 266 Y CA -0.797 57.289 58.100 -0.023 0.000 1.032 266 Y CB 1.337 39.776 38.460 -0.035 0.000 1.266 266 Y HN 0.521 nan 8.280 nan 0.000 0.441 267 K N 3.102 123.596 120.400 0.156 0.000 2.118 267 K HA 0.668 4.988 4.320 -0.001 0.000 0.267 267 K C -0.454 176.234 176.600 0.145 0.000 0.991 267 K CA -0.734 55.624 56.287 0.119 0.000 0.916 267 K CB 0.734 33.269 32.500 0.059 0.000 1.041 267 K HN 0.812 nan 8.250 nan 0.000 0.455 268 L N 1.993 123.293 121.223 0.128 0.000 2.490 268 L HA 0.114 4.454 4.340 -0.001 0.000 0.274 268 L C 0.977 177.895 176.870 0.081 0.000 1.201 268 L CA 0.294 55.204 54.840 0.117 0.000 0.869 268 L CB 1.382 43.489 42.059 0.081 0.000 1.123 268 L HN 0.936 nan 8.230 nan 0.000 0.484 269 S N 1.603 117.348 115.700 0.075 0.000 2.558 269 S HA 0.583 5.052 4.470 -0.001 0.000 0.238 269 S C 0.006 174.632 174.600 0.043 0.000 1.183 269 S CA -0.074 58.158 58.200 0.053 0.000 1.185 269 S CB 0.524 63.755 63.200 0.052 0.000 1.003 269 S HN 1.161 nan 8.310 nan 0.000 0.478 270 G N 0.476 109.301 108.800 0.042 0.000 2.675 270 G HA2 0.085 4.044 3.960 -0.001 0.000 0.686 270 G HA3 0.085 4.044 3.960 -0.001 0.000 0.686 270 G C -1.013 173.909 174.900 0.036 0.000 1.215 270 G CA -0.544 44.576 45.100 0.033 0.000 0.777 270 G HN 1.148 nan 8.290 nan 0.000 0.638 271 V N 0.393 120.325 119.914 0.029 0.000 2.815 271 V HA 0.846 4.965 4.120 -0.001 0.000 0.314 271 V C 0.378 176.486 176.094 0.023 0.000 1.064 271 V CA -0.548 61.769 62.300 0.029 0.000 0.952 271 V CB 2.061 33.898 31.823 0.023 0.000 1.020 271 V HN 0.940 nan 8.190 nan 0.000 0.439 272 E N 1.789 122.003 120.200 0.023 0.000 2.923 272 E HA 0.366 4.715 4.350 -0.001 0.000 0.266 272 E C -1.440 175.170 176.600 0.017 0.000 1.157 272 E CA -0.329 56.081 56.400 0.018 0.000 0.795 272 E CB 1.546 31.256 29.700 0.017 0.000 1.454 272 E HN 0.586 nan 8.360 nan 0.000 0.386 273 V N 3.018 122.942 119.914 0.015 0.000 2.421 273 V HA 0.149 4.268 4.120 -0.001 0.000 0.271 273 V C 0.391 176.491 176.094 0.011 0.000 1.031 273 V CA -0.022 62.287 62.300 0.014 0.000 1.032 273 V CB 0.154 31.985 31.823 0.014 0.000 1.009 273 V HN 0.558 nan 8.190 nan 0.000 0.477 274 S N 3.111 118.817 115.700 0.010 0.000 2.638 274 S HA 1.024 5.493 4.470 -0.001 0.000 0.302 274 S C 0.156 174.760 174.600 0.006 0.000 1.096 274 S CA -0.136 58.068 58.200 0.007 0.000 0.953 274 S CB 2.167 65.371 63.200 0.008 0.000 1.107 274 S HN 1.850 nan 8.310 nan 0.000 0.503 275 G N 1.184 109.986 108.800 0.003 0.000 2.396 275 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.254 275 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.254 275 G C -0.970 173.928 174.900 -0.004 0.000 1.248 275 G CA -0.482 44.620 45.100 0.003 0.000 1.033 275 G HN 1.049 nan 8.290 nan 0.000 0.502 276 N N 1.201 119.898 118.700 -0.004 0.000 2.508 276 N HA 0.317 5.056 4.740 -0.001 0.000 0.253 276 N C 1.355 176.842 175.510 -0.038 0.000 1.145 276 N CA -0.294 52.747 53.050 -0.014 0.000 0.973 276 N CB -0.171 38.317 38.487 0.001 0.000 1.305 276 N HN 0.509 nan 8.380 nan 0.000 0.506 277 L N 2.487 123.685 121.223 -0.042 0.000 2.627 277 L HA 0.175 4.514 4.340 -0.001 0.000 0.232 277 L C 1.259 178.080 176.870 -0.082 0.000 1.150 277 L CA 0.236 55.048 54.840 -0.047 0.000 0.917 277 L CB -0.766 41.281 42.059 -0.020 0.000 1.104 277 L HN 0.681 nan 8.230 nan 0.000 0.445 278 A N 0.090 122.842 122.820 -0.114 0.000 2.945 278 A HA -0.223 4.096 4.320 -0.001 0.000 0.263 278 A C 1.375 178.801 177.584 -0.263 0.000 1.293 278 A CA 0.933 52.880 52.037 -0.150 0.000 0.944 278 A CB -1.991 16.832 19.000 -0.295 0.000 1.093 278 A HN 1.032 nan 8.150 nan 0.000 0.786 279 G N -2.678 105.960 108.800 -0.269 0.000 2.142 279 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.225 279 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.225 279 G C -0.027 174.487 174.900 -0.643 0.000 1.015 279 G CA 0.722 45.584 45.100 -0.396 0.000 0.716 279 G HN 1.538 nan 8.290 nan 0.000 0.508 280 H N -0.224 118.786 119.070 -0.099 0.000 2.665 280 H HA 0.230 4.785 4.556 -0.001 0.000 0.248 280 H C 2.061 177.374 175.328 -0.024 0.000 1.175 280 H CA 0.598 56.606 56.048 -0.066 0.000 0.952 280 H CB 0.275 30.003 29.762 -0.057 0.000 1.883 280 H HN 0.537 nan 8.280 nan 0.000 0.623 281 S N 0.080 115.797 115.700 0.028 0.000 2.419 281 S HA -0.129 4.341 4.470 -0.001 0.000 0.233 281 S C 2.286 176.907 174.600 0.034 0.000 1.016 281 S CA 0.708 58.922 58.200 0.023 0.000 0.974 281 S CB -0.022 63.175 63.200 -0.005 0.000 0.786 281 S HN 0.382 nan 8.310 nan 0.000 0.492 282 A N 2.599 125.440 122.820 0.034 0.000 1.849 282 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 282 A C 2.063 179.684 177.584 0.061 0.000 1.225 282 A CA 1.990 54.053 52.037 0.043 0.000 0.653 282 A CB -1.265 17.765 19.000 0.050 0.000 0.844 282 A HN 0.639 nan 8.150 nan 0.000 0.453 283 E N -0.328 119.930 120.200 0.098 0.000 1.992 283 E HA -0.141 4.208 4.350 -0.001 0.000 0.202 283 E C 1.872 178.513 176.600 0.069 0.000 1.007 283 E CA 1.271 57.725 56.400 0.090 0.000 0.857 283 E CB -0.471 29.305 29.700 0.127 0.000 0.796 283 E HN 0.533 nan 8.360 nan 0.000 0.486 284 I N 1.165 121.785 120.570 0.083 0.000 2.317 284 I HA -0.421 3.748 4.170 -0.001 0.000 0.244 284 I C 2.651 178.790 176.117 0.036 0.000 0.986 284 I CA 1.783 63.116 61.300 0.055 0.000 1.286 284 I CB -0.486 37.549 38.000 0.058 0.000 0.983 284 I HN 0.302 nan 8.210 nan 0.000 0.422 285 E N 0.950 121.171 120.200 0.034 0.000 2.112 285 E HA -0.247 4.103 4.350 -0.001 0.000 0.190 285 E C 1.984 178.596 176.600 0.020 0.000 0.979 285 E CA 1.342 57.756 56.400 0.023 0.000 0.814 285 E CB -0.061 29.651 29.700 0.020 0.000 0.762 285 E HN 0.688 nan 8.360 nan 0.000 0.460 286 Q N 0.520 120.334 119.800 0.024 0.000 2.515 286 Q HA -0.036 4.303 4.340 -0.001 0.000 0.212 286 Q C 1.460 177.469 176.000 0.015 0.000 0.970 286 Q CA 0.457 56.272 55.803 0.019 0.000 0.941 286 Q CB -0.237 28.514 28.738 0.023 0.000 0.998 286 Q HN 0.243 nan 8.270 nan 0.000 0.518 287 L N 0.328 121.560 121.223 0.015 0.000 2.848 287 L HA 0.350 4.690 4.340 -0.001 0.000 0.240 287 L C -0.824 176.048 176.870 0.003 0.000 1.232 287 L CA 0.061 54.905 54.840 0.007 0.000 1.031 287 L CB 0.613 42.678 42.059 0.009 0.000 1.338 287 L HN 0.089 nan 8.230 nan 0.000 0.509 288 T N -0.899 113.658 114.554 0.005 0.000 3.905 288 T HA 0.281 4.630 4.350 -0.001 0.000 0.227 288 T C -0.254 174.448 174.700 0.005 0.000 1.055 288 T CA -0.596 61.506 62.100 0.004 0.000 1.607 288 T CB 0.273 69.147 68.868 0.009 0.000 0.781 288 T HN -0.030 nan 8.240 nan 0.000 0.639 289 K N 0.771 121.172 120.400 0.001 0.000 2.502 289 K HA 0.700 5.020 4.320 -0.001 0.000 0.256 289 K C 0.835 177.435 176.600 -0.000 0.000 1.053 289 K CA -0.975 55.314 56.287 0.002 0.000 1.002 289 K CB 1.171 33.672 32.500 0.002 0.000 1.384 289 K HN 0.117 nan 8.250 nan 0.000 0.537 290 I N -0.930 119.641 120.570 0.001 0.000 3.663 290 I HA -0.004 4.165 4.170 -0.001 0.000 0.263 290 I C -0.442 175.675 176.117 -0.000 0.000 1.104 290 I CA 0.048 61.349 61.300 0.001 0.000 1.426 290 I CB 0.448 38.453 38.000 0.009 0.000 1.771 290 I HN 0.750 nan 8.210 nan 0.000 0.402 291 E N 1.458 121.660 120.200 0.003 0.000 2.267 291 E HA -0.135 4.214 4.350 -0.001 0.000 0.229 291 E C -1.946 174.658 176.600 0.006 0.000 1.193 291 E CA -0.128 56.274 56.400 0.002 0.000 0.695 291 E CB -0.847 28.852 29.700 -0.002 0.000 1.219 291 E HN 0.160 nan 8.360 nan 0.000 0.391 292 P HA -0.256 nan 4.420 nan 0.000 0.225 292 P C 1.146 178.457 177.300 0.017 0.000 1.155 292 P CA 1.955 65.065 63.100 0.016 0.000 0.863 292 P CB -0.087 31.622 31.700 0.015 0.000 0.774 293 G N -0.878 107.929 108.800 0.011 0.000 3.234 293 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.221 293 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.221 293 G C 0.227 175.133 174.900 0.009 0.000 1.229 293 G CA -0.171 44.934 45.100 0.009 0.000 0.909 293 G HN 0.304 nan 8.290 nan 0.000 0.510 294 E N -0.051 120.157 120.200 0.014 0.000 2.277 294 E HA 0.472 4.821 4.350 -0.001 0.000 0.274 294 E C -0.201 176.417 176.600 0.030 0.000 1.022 294 E CA -0.647 55.761 56.400 0.012 0.000 0.853 294 E CB 0.998 30.700 29.700 0.004 0.000 1.086 294 E HN 0.034 nan 8.360 nan 0.000 0.397 295 L N 3.046 124.286 121.223 0.029 0.000 2.454 295 L HA 0.256 4.595 4.340 -0.001 0.000 0.256 295 L C 0.071 176.998 176.870 0.096 0.000 1.136 295 L CA -0.653 54.226 54.840 0.066 0.000 0.804 295 L CB 0.575 42.663 42.059 0.048 0.000 1.181 295 L HN 0.627 nan 8.230 nan 0.000 0.469 296 Y N 2.156 122.486 120.300 0.052 0.000 2.426 296 Y HA 0.080 4.629 4.550 -0.001 0.000 0.344 296 Y C 0.084 176.015 175.900 0.052 0.000 1.256 296 Y CA 0.076 58.213 58.100 0.061 0.000 1.451 296 Y CB 0.499 39.016 38.460 0.095 0.000 1.342 296 Y HN 0.488 nan 8.280 nan 0.000 0.600 297 N N 3.111 121.291 118.700 -0.868 0.000 2.812 297 N HA 0.090 4.829 4.740 -0.001 0.000 0.262 297 N C 0.358 175.505 175.510 -0.605 0.000 1.241 297 N CA 0.431 53.199 53.050 -0.471 0.000 0.854 297 N CB 0.890 39.233 38.487 -0.239 0.000 1.506 297 N HN 0.974 nan 8.380 nan 0.000 0.576 298 G N 1.946 110.554 108.800 -0.320 0.000 2.672 298 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.218 298 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.218 298 G C 1.057 175.889 174.900 -0.113 0.000 1.238 298 G CA 2.115 47.158 45.100 -0.095 0.000 0.791 298 G HN 0.580 nan 8.290 nan 0.000 0.606 299 T N 1.365 115.869 114.554 -0.084 0.000 2.746 299 T HA -0.029 4.320 4.350 -0.001 0.000 0.267 299 T C 2.769 177.415 174.700 -0.091 0.000 1.039 299 T CA 2.802 64.861 62.100 -0.069 0.000 1.142 299 T CB -0.522 68.308 68.868 -0.063 0.000 0.866 299 T HN 0.633 nan 8.240 nan 0.000 0.444 300 K N 1.298 121.622 120.400 -0.127 0.000 2.089 300 K HA -0.162 4.158 4.320 -0.001 0.000 0.210 300 K C 2.465 178.998 176.600 -0.111 0.000 1.048 300 K CA 1.944 58.158 56.287 -0.121 0.000 0.926 300 K CB -1.660 30.752 32.500 -0.147 0.000 0.714 300 K HN 0.374 nan 8.250 nan 0.000 0.448 301 V N 1.084 120.911 119.914 -0.145 0.000 2.223 301 V HA -0.250 3.870 4.120 -0.001 0.000 0.244 301 V C 2.724 178.793 176.094 -0.042 0.000 1.045 301 V CA 2.423 64.666 62.300 -0.095 0.000 1.000 301 V CB -1.053 30.713 31.823 -0.095 0.000 0.635 301 V HN 0.659 nan 8.190 nan 0.000 0.445 302 T N 0.197 114.732 114.554 -0.031 0.000 2.721 302 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 302 T C 2.122 176.810 174.700 -0.019 0.000 1.038 302 T CA 2.390 64.483 62.100 -0.012 0.000 1.145 302 T CB -0.504 68.361 68.868 -0.005 0.000 0.858 302 T HN 0.689 nan 8.240 nan 0.000 0.459 303 K N 0.914 121.295 120.400 -0.032 0.000 2.365 303 K HA 0.240 4.559 4.320 -0.001 0.000 0.199 303 K C 1.929 178.513 176.600 -0.027 0.000 1.045 303 K CA 1.193 57.461 56.287 -0.031 0.000 0.962 303 K CB -0.633 31.843 32.500 -0.040 0.000 0.759 303 K HN 0.612 nan 8.250 nan 0.000 0.469 304 M N -0.179 119.405 119.600 -0.027 0.000 2.299 304 M HA -0.026 4.454 4.480 -0.001 0.000 0.264 304 M C 1.858 178.153 176.300 -0.009 0.000 1.095 304 M CA 1.378 56.667 55.300 -0.019 0.000 1.165 304 M CB 0.187 32.775 32.600 -0.021 0.000 1.349 304 M HN 0.454 nan 8.290 nan 0.000 0.446 305 E N 1.109 121.307 120.200 -0.004 0.000 2.068 305 E HA -0.279 4.071 4.350 -0.001 0.000 0.207 305 E C 1.587 178.188 176.600 0.001 0.000 1.032 305 E CA 2.074 58.477 56.400 0.004 0.000 0.839 305 E CB -0.465 29.241 29.700 0.010 0.000 0.758 305 E HN 0.596 nan 8.360 nan 0.000 0.457 306 D N 0.807 121.204 120.400 -0.004 0.000 2.106 306 D HA -0.165 4.474 4.640 -0.001 0.000 0.191 306 D C 1.641 177.934 176.300 -0.013 0.000 0.997 306 D CA 1.211 55.206 54.000 -0.009 0.000 0.834 306 D CB -0.593 40.199 40.800 -0.014 0.000 0.956 306 D HN 0.100 nan 8.370 nan 0.000 0.448 307 D N 0.319 120.710 120.400 -0.015 0.000 2.133 307 D HA -0.158 4.481 4.640 -0.001 0.000 0.192 307 D C 2.249 178.541 176.300 -0.014 0.000 1.001 307 D CA 0.541 54.530 54.000 -0.018 0.000 0.844 307 D CB -0.389 40.401 40.800 -0.017 0.000 0.944 307 D HN 0.274 nan 8.370 nan 0.000 0.447 308 I N 0.610 121.178 120.570 -0.004 0.000 2.099 308 I HA -0.295 3.874 4.170 -0.001 0.000 0.239 308 I C 2.298 178.418 176.117 0.004 0.000 1.066 308 I CA 1.284 62.586 61.300 0.004 0.000 1.324 308 I CB -0.174 37.832 38.000 0.010 0.000 1.037 308 I HN -0.026 nan 8.210 nan 0.000 0.401 309 K N 0.607 121.011 120.400 0.006 0.000 2.173 309 K HA -0.256 4.063 4.320 -0.001 0.000 0.207 309 K C 2.099 178.702 176.600 0.005 0.000 1.046 309 K CA 1.611 57.906 56.287 0.012 0.000 0.929 309 K CB -0.149 32.356 32.500 0.008 0.000 0.720 309 K HN 0.286 nan 8.250 nan 0.000 0.453 310 K N 0.786 121.177 120.400 -0.016 0.000 2.007 310 K HA -0.031 4.288 4.320 -0.001 0.000 0.206 310 K C 2.075 178.646 176.600 -0.047 0.000 1.047 310 K CA 0.680 56.946 56.287 -0.035 0.000 0.937 310 K CB -0.149 32.323 32.500 -0.047 0.000 0.718 310 K HN 0.060 nan 8.250 nan 0.000 0.438 311 L N 1.479 122.674 121.223 -0.047 0.000 1.978 311 L HA -0.284 4.055 4.340 -0.001 0.000 0.218 311 L C 2.171 179.025 176.870 -0.026 0.000 1.075 311 L CA 1.770 56.566 54.840 -0.073 0.000 0.767 311 L CB -0.493 41.553 42.059 -0.022 0.000 0.890 311 L HN 0.307 nan 8.230 nan 0.000 0.434 312 L N -0.463 120.787 121.223 0.045 0.000 1.956 312 L HA -0.226 4.113 4.340 -0.001 0.000 0.216 312 L C 2.661 179.661 176.870 0.216 0.000 1.073 312 L CA 1.703 56.606 54.840 0.105 0.000 0.762 312 L CB -1.433 40.628 42.059 0.005 0.000 0.889 312 L HN 0.451 nan 8.230 nan 0.000 0.433 313 G N -0.619 108.264 108.800 0.138 0.000 2.649 313 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.220 313 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.220 313 G C 1.680 176.627 174.900 0.079 0.000 1.189 313 G CA 1.173 46.344 45.100 0.118 0.000 0.777 313 G HN 0.259 nan 8.290 nan 0.000 0.602 314 R N -0.492 119.988 120.500 -0.033 0.000 2.133 314 R HA -0.165 4.174 4.340 -0.001 0.000 0.245 314 R C 2.066 178.312 176.300 -0.091 0.000 1.137 314 R CA 1.802 57.818 56.100 -0.141 0.000 0.947 314 R CB -0.600 29.509 30.300 -0.318 0.000 0.865 314 R HN 0.557 nan 8.270 nan 0.000 0.437 315 Y N 0.176 120.519 120.300 0.070 0.000 2.497 315 Y HA 0.084 4.634 4.550 -0.001 0.000 0.345 315 Y C 0.935 176.958 175.900 0.206 0.000 1.204 315 Y CA 0.215 58.396 58.100 0.134 0.000 1.265 315 Y CB -0.052 38.516 38.460 0.179 0.000 1.121 315 Y HN 0.388 nan 8.280 nan 0.000 0.493 316 G N 0.446 109.384 108.800 0.230 0.000 2.531 316 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.283 316 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.283 316 G C -0.983 173.937 174.900 0.033 0.000 1.068 316 G CA -0.532 44.623 45.100 0.093 0.000 1.273 316 G HN 0.486 nan 8.290 nan 0.000 0.532 317 Y N -0.654 119.758 120.300 0.187 0.000 2.520 317 Y HA 0.491 5.040 4.550 -0.001 0.000 0.339 317 Y C 1.339 177.347 175.900 0.180 0.000 1.113 317 Y CA 0.047 58.293 58.100 0.244 0.000 1.255 317 Y CB 0.654 39.243 38.460 0.215 0.000 1.099 317 Y HN 0.586 nan 8.280 nan 0.000 0.628 318 A N 0.788 123.760 122.820 0.253 0.000 1.978 318 A HA -0.151 4.168 4.320 -0.001 0.000 0.220 318 A C 0.129 177.632 177.584 -0.135 0.000 1.170 318 A CA 1.691 53.711 52.037 -0.029 0.000 0.636 318 A CB -0.338 18.557 19.000 -0.175 0.000 0.810 318 A HN 0.591 nan 8.150 nan 0.000 0.448 319 Y N -0.476 119.946 120.300 0.204 0.000 2.470 319 Y HA 0.349 4.899 4.550 -0.001 0.000 0.352 319 Y C -2.723 173.295 175.900 0.198 0.000 0.967 319 Y CA -3.530 54.676 58.100 0.177 0.000 1.121 319 Y CB 0.023 38.595 38.460 0.187 0.000 1.149 319 Y HN 0.133 nan 8.280 nan 0.000 0.641 320 P HA 0.255 nan 4.420 nan 0.000 0.279 320 P C -0.008 177.382 177.300 0.149 0.000 1.239 320 P CA -0.413 62.814 63.100 0.213 0.000 0.789 320 P CB 1.208 32.994 31.700 0.142 0.000 0.933 321 R N 1.609 122.184 120.500 0.124 0.000 2.428 321 R HA 0.622 4.961 4.340 -0.001 0.000 0.294 321 R C -1.281 175.057 176.300 0.062 0.000 1.000 321 R CA -0.804 55.352 56.100 0.093 0.000 0.960 321 R CB 1.024 31.378 30.300 0.089 0.000 1.076 321 R HN 0.285 nan 8.270 nan 0.000 0.475 322 V N 3.844 123.790 119.914 0.052 0.000 2.655 322 V HA 0.266 4.386 4.120 -0.001 0.000 0.301 322 V C -1.193 174.923 176.094 0.038 0.000 1.082 322 V CA -0.770 61.553 62.300 0.039 0.000 0.899 322 V CB 2.025 33.867 31.823 0.032 0.000 1.014 322 V HN 0.791 nan 8.190 nan 0.000 0.429 323 Q N 2.385 122.206 119.800 0.035 0.000 2.305 323 Q HA 0.688 5.027 4.340 -0.001 0.000 0.271 323 Q C -0.763 175.258 176.000 0.036 0.000 1.046 323 Q CA -0.520 55.305 55.803 0.036 0.000 0.798 323 Q CB 2.722 31.481 28.738 0.035 0.000 1.286 323 Q HN 0.845 nan 8.270 nan 0.000 0.435 324 S N 2.152 117.878 115.700 0.043 0.000 2.501 324 S HA 0.808 5.277 4.470 -0.001 0.000 0.301 324 S C -0.464 174.169 174.600 0.055 0.000 1.096 324 S CA -0.892 57.337 58.200 0.049 0.000 1.063 324 S CB 1.484 64.718 63.200 0.057 0.000 1.042 324 S HN 0.733 nan 8.310 nan 0.000 0.494 325 M N 2.645 122.274 119.600 0.048 0.000 2.204 325 M HA 0.470 4.950 4.480 -0.001 0.000 0.293 325 M C -3.098 173.219 176.300 0.029 0.000 0.994 325 M CA -2.019 53.301 55.300 0.035 0.000 0.925 325 M CB 2.444 35.054 32.600 0.018 0.000 1.577 325 M HN 0.355 nan 8.290 nan 0.000 0.439 326 P HA 0.089 nan 4.420 nan 0.000 0.271 326 P C -1.376 175.884 177.300 -0.067 0.000 1.220 326 P CA 0.339 63.419 63.100 -0.035 0.000 0.768 326 P CB 0.542 32.147 31.700 -0.159 0.000 0.848 327 E N 4.212 124.380 120.200 -0.052 0.000 2.042 327 E HA 0.234 4.584 4.350 -0.001 0.000 0.260 327 E C -0.320 176.223 176.600 -0.096 0.000 0.975 327 E CA -0.642 55.724 56.400 -0.057 0.000 0.799 327 E CB -0.395 29.291 29.700 -0.022 0.000 1.131 327 E HN 0.358 nan 8.360 nan 0.000 0.423 328 I N 3.539 124.012 120.570 -0.161 0.000 2.406 328 I HA 0.108 4.278 4.170 -0.001 0.000 0.293 328 I C 0.443 176.483 176.117 -0.128 0.000 1.101 328 I CA -0.467 60.676 61.300 -0.262 0.000 1.334 328 I CB 0.128 37.869 38.000 -0.432 0.000 1.421 328 I HN 0.399 nan 8.210 nan 0.000 0.513 329 N N 6.107 124.781 118.700 -0.045 0.000 2.437 329 N HA 0.061 4.800 4.740 -0.001 0.000 0.243 329 N C 0.316 175.903 175.510 0.129 0.000 1.041 329 N CA -0.069 53.002 53.050 0.035 0.000 0.940 329 N CB 1.078 39.591 38.487 0.043 0.000 1.133 329 N HN 0.478 nan 8.380 nan 0.000 0.506 330 D N 2.996 123.471 120.400 0.124 0.000 2.149 330 D HA -0.035 4.604 4.640 -0.001 0.000 0.201 330 D C 1.685 178.055 176.300 0.116 0.000 0.972 330 D CA 0.829 54.944 54.000 0.191 0.000 0.835 330 D CB -0.067 40.815 40.800 0.136 0.000 0.966 330 D HN 0.670 nan 8.370 nan 0.000 0.476 331 A N 1.989 124.852 122.820 0.072 0.000 1.859 331 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 331 A C 1.366 178.974 177.584 0.039 0.000 1.209 331 A CA 2.220 54.284 52.037 0.045 0.000 0.639 331 A CB -0.581 18.439 19.000 0.033 0.000 0.835 331 A HN 0.297 nan 8.150 nan 0.000 0.450 332 D N -1.043 119.386 120.400 0.049 0.000 2.460 332 D HA 0.096 4.735 4.640 -0.001 0.000 0.229 332 D C -0.478 175.852 176.300 0.051 0.000 1.170 332 D CA -0.210 53.813 54.000 0.038 0.000 0.827 332 D CB -0.100 40.721 40.800 0.036 0.000 0.973 332 D HN 0.125 nan 8.370 nan 0.000 0.496 333 K N 0.581 121.022 120.400 0.069 0.000 3.834 333 K HA -0.193 4.126 4.320 -0.001 0.000 0.276 333 K C -0.277 176.426 176.600 0.172 0.000 0.850 333 K CA 0.731 57.043 56.287 0.042 0.000 0.704 333 K CB -2.008 30.375 32.500 -0.196 0.000 1.644 333 K HN 0.421 nan 8.250 nan 0.000 0.440 334 T N -1.169 113.582 114.554 0.329 0.000 2.894 334 T HA 0.566 4.915 4.350 -0.001 0.000 0.309 334 T C -1.246 173.558 174.700 0.174 0.000 1.208 334 T CA -0.603 61.640 62.100 0.238 0.000 1.016 334 T CB 1.763 70.701 68.868 0.118 0.000 1.192 334 T HN -0.032 nan 8.240 nan 0.000 0.491 335 V N 4.244 124.227 119.914 0.115 0.000 2.540 335 V HA 0.561 4.680 4.120 -0.001 0.000 0.302 335 V C -0.109 176.017 176.094 0.054 0.000 1.035 335 V CA -0.889 61.416 62.300 0.008 0.000 0.873 335 V CB 1.810 33.585 31.823 -0.080 0.000 0.992 335 V HN 0.817 nan 8.190 nan 0.000 0.428 336 K N 5.037 125.453 120.400 0.026 0.000 2.211 336 K HA 0.471 4.790 4.320 -0.001 0.000 0.275 336 K C -0.850 175.777 176.600 0.045 0.000 1.024 336 K CA -0.583 55.728 56.287 0.039 0.000 0.887 336 K CB 1.050 33.565 32.500 0.025 0.000 1.084 336 K HN 0.604 nan 8.250 nan 0.000 0.463 337 L N 6.171 127.434 121.223 0.067 0.000 2.312 337 L HA 0.235 4.574 4.340 -0.001 0.000 0.287 337 L C -0.040 176.860 176.870 0.050 0.000 1.091 337 L CA -0.231 54.657 54.840 0.079 0.000 0.846 337 L CB 0.377 42.495 42.059 0.097 0.000 1.219 337 L HN 0.663 nan 8.230 nan 0.000 0.439 338 R N 3.925 124.449 120.500 0.040 0.000 2.593 338 R HA 0.261 4.601 4.340 -0.001 0.000 0.282 338 R C -0.647 175.672 176.300 0.031 0.000 1.300 338 R CA -0.342 55.776 56.100 0.028 0.000 1.221 338 R CB 0.736 31.047 30.300 0.019 0.000 1.157 338 R HN 0.357 nan 8.270 nan 0.000 0.555 339 V N 3.192 123.124 119.914 0.031 0.000 2.649 339 V HA 0.122 4.241 4.120 -0.001 0.000 0.292 339 V C 0.470 176.578 176.094 0.023 0.000 1.055 339 V CA -0.411 61.906 62.300 0.029 0.000 1.023 339 V CB 1.414 33.253 31.823 0.027 0.000 0.992 339 V HN 0.603 nan 8.190 nan 0.000 0.480 340 N N 3.439 122.153 118.700 0.023 0.000 2.295 340 N HA 0.474 5.213 4.740 -0.001 0.000 0.293 340 N C -1.753 173.770 175.510 0.021 0.000 1.040 340 N CA -0.271 52.791 53.050 0.020 0.000 0.840 340 N CB 2.272 40.771 38.487 0.020 0.000 1.468 340 N HN 0.325 nan 8.380 nan 0.000 0.478 341 V N 2.552 122.476 119.914 0.016 0.000 2.531 341 V HA 0.330 4.449 4.120 -0.001 0.000 0.301 341 V C -0.943 175.158 176.094 0.012 0.000 1.034 341 V CA -0.705 61.604 62.300 0.015 0.000 0.865 341 V CB 1.655 33.481 31.823 0.006 0.000 0.995 341 V HN 0.685 nan 8.190 nan 0.000 0.424 342 D N 4.046 124.461 120.400 0.025 0.000 2.446 342 D HA 0.605 5.244 4.640 -0.001 0.000 0.251 342 D C 0.305 176.637 176.300 0.053 0.000 1.137 342 D CA -0.082 53.938 54.000 0.033 0.000 0.890 342 D CB 1.504 42.332 40.800 0.047 0.000 1.071 342 D HN 0.776 nan 8.370 nan 0.000 0.528 343 A N 2.179 124.997 122.820 -0.004 0.000 2.536 343 A HA 0.483 4.802 4.320 -0.001 0.000 0.234 343 A C 1.307 179.051 177.584 0.266 0.000 1.076 343 A CA 0.567 52.580 52.037 -0.040 0.000 0.769 343 A CB 0.111 18.788 19.000 -0.537 0.000 1.020 343 A HN 0.573 nan 8.150 nan 0.000 0.508 344 G N -0.325 108.847 108.800 0.621 0.000 3.048 344 G HA2 0.230 4.189 3.960 -0.001 0.000 0.151 344 G HA3 0.230 4.189 3.960 -0.001 0.000 0.151 344 G C 0.199 175.313 174.900 0.357 0.000 1.803 344 G CA -0.048 45.358 45.100 0.510 0.000 1.047 344 G HN 0.820 nan 8.290 nan 0.000 0.513 345 N N 0.519 119.344 118.700 0.207 0.000 2.818 345 N HA 0.187 4.927 4.740 -0.001 0.000 0.301 345 N C -0.436 174.926 175.510 -0.246 0.000 1.821 345 N CA -0.337 52.618 53.050 -0.158 0.000 0.930 345 N CB 1.289 39.460 38.487 -0.526 0.000 1.263 345 N HN 0.239 nan 8.380 nan 0.000 0.487 346 R N 0.704 121.058 120.500 -0.244 0.000 3.752 346 R HA -0.172 4.167 4.340 -0.001 0.000 0.227 346 R C 0.204 176.662 176.300 0.263 0.000 0.592 346 R CA 0.479 56.485 56.100 -0.157 0.000 0.981 346 R CB -0.050 30.184 30.300 -0.109 0.000 0.973 346 R HN 0.339 nan 8.270 nan 0.000 0.330 347 F N 3.579 123.628 119.950 0.165 0.000 2.053 347 F HA 0.009 4.536 4.527 -0.001 0.000 0.292 347 F C 0.289 176.302 175.800 0.354 0.000 1.125 347 F CA 0.962 59.074 58.000 0.187 0.000 1.193 347 F CB -0.243 38.816 39.000 0.098 0.000 0.996 347 F HN 0.553 nan 8.300 nan 0.000 0.470 348 Y N -1.535 118.854 120.300 0.149 0.000 2.749 348 Y HA 0.063 4.612 4.550 -0.001 0.000 0.028 348 Y C -0.325 175.614 175.900 0.066 0.000 2.015 348 Y CA -0.686 57.455 58.100 0.069 0.000 1.247 348 Y CB -1.220 37.254 38.460 0.024 0.000 1.919 348 Y HN -0.019 nan 8.280 nan 0.000 0.282 349 V N 0.000 119.989 119.914 0.125 0.000 2.409 349 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 349 V CA 0.000 62.356 62.300 0.093 0.000 1.235 349 V CB 0.000 31.866 31.823 0.072 0.000 1.184 349 V HN 0.000 nan 8.190 nan 0.000 0.556