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 1o65_1_B DATA FIRST_RESID 3 DATA SEQUENCE KFLVEREQMR YPVDVYTGKX XXXXXXXXXX IAKIQVDGEL MLTELGLEGD DATA SEQUENCE EQAEXXXHGG PDRALCHYPR EHYLYWAREF PEQAELFVAP AFGENLSTDG DATA SEQUENCE LTESNVYMGD IFRWGEALIQ VSQPRSPCYK LNYHFDISDI AQLMQNTGKV DATA SEQUENCE GWLYSVIAPG KVSADAPLEL VSRVSDVTVQ EAAAIAWHMP FDDDQYHRLL DATA SEQUENCE SAAGLSKSWT RTMQKRRLSG KIEDFSRRLW G 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.244 176.600 -0.593 0.000 0.988 3 K CA 0.000 56.079 56.287 -0.347 0.000 0.838 3 K CB 0.000 32.395 32.500 -0.175 0.000 1.064 4 F N 2.992 122.892 119.950 -0.084 0.000 2.732 4 F HA 0.212 4.739 4.527 0.000 0.000 0.312 4 F C 1.541 177.292 175.800 -0.081 0.000 1.240 4 F CA -0.652 57.286 58.000 -0.103 0.000 1.211 4 F CB 0.418 39.356 39.000 -0.104 0.000 1.331 4 F HN 0.627 nan 8.300 nan 0.000 0.537 5 L N -2.118 119.100 121.223 -0.009 0.000 2.492 5 L HA 0.124 4.464 4.340 -0.000 0.000 0.223 5 L C 1.655 178.521 176.870 -0.007 0.000 1.132 5 L CA 1.059 55.898 54.840 -0.003 0.000 0.850 5 L CB -0.966 41.080 42.059 -0.022 0.000 0.966 5 L HN 0.189 nan 8.230 nan 0.000 0.454 6 V N 0.521 120.420 119.914 -0.024 0.000 2.490 6 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 6 V C 2.481 178.575 176.094 0.001 0.000 1.061 6 V CA 2.085 64.375 62.300 -0.017 0.000 1.064 6 V CB -0.255 31.542 31.823 -0.043 0.000 0.670 6 V HN 0.686 nan 8.190 nan 0.000 0.461 7 E N -0.255 119.951 120.200 0.011 0.000 2.085 7 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 7 E C 2.252 178.854 176.600 0.004 0.000 0.994 7 E CA 1.305 57.706 56.400 0.002 0.000 0.801 7 E CB -0.172 29.532 29.700 0.008 0.000 0.743 7 E HN 0.324 nan 8.360 nan 0.000 0.453 8 R N 1.042 121.548 120.500 0.009 0.000 2.323 8 R HA -0.032 4.308 4.340 -0.000 0.000 0.198 8 R C 1.211 177.513 176.300 0.003 0.000 0.988 8 R CA 0.551 56.654 56.100 0.006 0.000 1.041 8 R CB 0.147 30.451 30.300 0.007 0.000 0.926 8 R HN 0.025 nan 8.270 nan 0.000 0.476 9 E N 0.539 120.742 120.200 0.004 0.000 2.478 9 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 9 E C -0.191 176.408 176.600 -0.002 0.000 1.045 9 E CA 0.157 56.558 56.400 0.001 0.000 0.868 9 E CB 0.166 29.868 29.700 0.004 0.000 0.885 9 E HN 0.332 nan 8.360 nan 0.000 0.505 10 Q N 0.345 120.148 119.800 0.005 0.000 2.468 10 Q HA -0.179 4.161 4.340 -0.000 0.000 0.289 10 Q C -0.457 175.536 176.000 -0.012 0.000 1.299 10 Q CA 0.261 56.068 55.803 0.006 0.000 0.838 10 Q CB -1.139 27.600 28.738 0.001 0.000 1.195 10 Q HN 0.196 nan 8.270 nan 0.000 0.456 11 M N 1.252 120.852 119.600 -0.000 0.000 2.252 11 M HA 0.074 4.554 4.480 -0.000 0.000 0.348 11 M C 0.756 176.987 176.300 -0.115 0.000 1.334 11 M CA 1.397 56.650 55.300 -0.078 0.000 1.071 11 M CB -0.185 32.464 32.600 0.082 0.000 1.763 11 M HN 0.263 nan 8.290 nan 0.000 0.452 12 R N 2.998 123.275 120.500 -0.371 0.000 2.574 12 R HA 0.634 4.974 4.340 -0.000 0.000 0.288 12 R C -2.041 173.986 176.300 -0.455 0.000 1.004 12 R CA -0.764 55.210 56.100 -0.210 0.000 0.895 12 R CB 1.165 31.437 30.300 -0.048 0.000 1.191 12 R HN 0.508 nan 8.270 nan 0.000 0.444 13 Y N 2.409 122.762 120.300 0.090 0.000 2.332 13 Y HA 0.386 4.936 4.550 -0.000 0.000 0.326 13 Y C -2.228 173.683 175.900 0.018 0.000 0.978 13 Y CA -2.761 55.374 58.100 0.058 0.000 1.205 13 Y CB 1.979 40.480 38.460 0.068 0.000 1.131 13 Y HN 0.497 nan 8.280 nan 0.000 0.462 14 P HA 0.061 nan 4.420 nan 0.000 0.268 14 P C -0.676 176.656 177.300 0.053 0.000 1.205 14 P CA 0.086 63.233 63.100 0.080 0.000 0.771 14 P CB 1.930 33.672 31.700 0.069 0.000 0.858 15 V N 2.748 122.660 119.914 -0.002 0.000 2.709 15 V HA 0.319 4.439 4.120 -0.000 0.000 0.308 15 V C -1.017 175.053 176.094 -0.040 0.000 1.062 15 V CA -0.803 61.452 62.300 -0.075 0.000 0.901 15 V CB 2.123 33.770 31.823 -0.294 0.000 1.003 15 V HN 0.372 nan 8.190 nan 0.000 0.425 16 D N 4.235 124.621 120.400 -0.023 0.000 2.255 16 D HA 0.457 5.097 4.640 -0.000 0.000 0.249 16 D C -0.467 175.762 176.300 -0.118 0.000 1.078 16 D CA 0.154 54.112 54.000 -0.069 0.000 0.896 16 D CB 2.053 42.842 40.800 -0.019 0.000 1.194 16 D HN 0.371 nan 8.370 nan 0.000 0.429 17 V N 2.888 122.668 119.914 -0.224 0.000 2.459 17 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 17 V C -0.899 175.009 176.094 -0.309 0.000 1.029 17 V CA -0.727 61.510 62.300 -0.104 0.000 0.874 17 V CB 0.828 32.703 31.823 0.087 0.000 0.985 17 V HN 0.372 nan 8.190 nan 0.000 0.438 18 Y N 1.499 121.822 120.300 0.039 0.000 2.391 18 Y HA 0.620 5.170 4.550 -0.000 0.000 0.341 18 Y C 0.433 176.353 175.900 0.034 0.000 0.965 18 Y CA -0.628 57.491 58.100 0.031 0.000 1.067 18 Y CB 2.388 40.861 38.460 0.022 0.000 1.199 18 Y HN 0.500 nan 8.280 nan 0.000 0.450 19 T N 2.553 117.200 114.554 0.154 0.000 2.807 19 T HA 0.605 4.955 4.350 -0.000 0.000 0.279 19 T C 0.198 174.945 174.700 0.079 0.000 0.993 19 T CA -0.728 61.430 62.100 0.097 0.000 0.970 19 T CB 1.056 69.960 68.868 0.060 0.000 0.950 19 T HN 0.892 nan 8.240 nan 0.000 0.441 20 G N 1.579 110.413 108.800 0.057 0.000 2.462 20 G HA2 0.804 4.764 3.960 -0.000 0.000 0.319 20 G HA3 0.804 4.764 3.960 -0.000 0.000 0.319 20 G C -0.638 174.272 174.900 0.017 0.000 1.171 20 G CA -0.431 44.687 45.100 0.031 0.000 0.920 20 G HN 0.948 nan 8.290 nan 0.000 0.499 34 A N 4.247 127.041 122.820 -0.043 0.000 2.267 34 A HA 0.806 5.126 4.320 -0.000 0.000 0.271 34 A C 0.539 178.107 177.584 -0.026 0.000 1.131 34 A CA -0.391 51.613 52.037 -0.056 0.000 0.818 34 A CB 0.276 19.241 19.000 -0.058 0.000 1.118 34 A HN 0.982 nan 8.150 nan 0.000 0.501 35 K N -0.391 119.998 120.400 -0.019 0.000 2.174 35 K HA 0.448 4.768 4.320 -0.000 0.000 0.275 35 K C -0.983 175.692 176.600 0.125 0.000 1.015 35 K CA -0.154 56.163 56.287 0.051 0.000 0.933 35 K CB 1.452 33.999 32.500 0.078 0.000 1.025 35 K HN 0.533 nan 8.250 nan 0.000 0.463 36 I N 1.418 122.075 120.570 0.144 0.000 2.460 36 I HA 0.067 4.237 4.170 -0.000 0.000 0.298 36 I C -0.091 176.121 176.117 0.159 0.000 0.989 36 I CA -0.387 61.004 61.300 0.152 0.000 1.173 36 I CB 1.649 39.689 38.000 0.067 0.000 1.338 36 I HN 0.528 nan 8.210 nan 0.000 0.456 37 Q N 4.890 124.750 119.800 0.101 0.000 2.337 37 Q HA 0.393 4.733 4.340 -0.000 0.000 0.270 37 Q C -1.587 174.325 176.000 -0.147 0.000 1.002 37 Q CA -0.227 55.434 55.803 -0.237 0.000 0.888 37 Q CB 0.917 29.475 28.738 -0.300 0.000 1.222 37 Q HN 0.617 nan 8.270 nan 0.000 0.400 38 V N 4.330 124.134 119.914 -0.183 0.000 2.604 38 V HA 0.169 4.289 4.120 -0.000 0.000 0.305 38 V C -0.232 175.813 176.094 -0.082 0.000 1.043 38 V CA -0.529 61.718 62.300 -0.088 0.000 0.888 38 V CB 1.831 33.627 31.823 -0.044 0.000 0.995 38 V HN 0.950 nan 8.190 nan 0.000 0.429 39 D N 2.543 122.912 120.400 -0.051 0.000 2.379 39 D HA 0.137 4.777 4.640 -0.000 0.000 0.218 39 D C 1.159 177.447 176.300 -0.020 0.000 1.006 39 D CA 0.789 54.768 54.000 -0.035 0.000 0.893 39 D CB 0.800 41.583 40.800 -0.028 0.000 1.019 39 D HN 0.676 nan 8.370 nan 0.000 0.503 40 G N 0.675 109.461 108.800 -0.024 0.000 2.489 40 G HA2 0.074 4.034 3.960 -0.000 0.000 0.271 40 G HA3 0.074 4.034 3.960 -0.000 0.000 0.271 40 G C -0.045 174.833 174.900 -0.038 0.000 1.427 40 G CA -0.342 44.742 45.100 -0.026 0.000 1.057 40 G HN 0.015 nan 8.290 nan 0.000 0.532 41 E N -0.832 119.338 120.200 -0.051 0.000 2.313 41 E HA 0.461 4.811 4.350 -0.000 0.000 0.276 41 E C -0.294 176.253 176.600 -0.090 0.000 1.031 41 E CA -0.436 55.915 56.400 -0.082 0.000 0.857 41 E CB 0.572 30.227 29.700 -0.074 0.000 1.040 41 E HN 0.460 nan 8.360 nan 0.000 0.408 42 L N 0.979 122.122 121.223 -0.134 0.000 2.415 42 L HA 0.600 4.940 4.340 -0.000 0.000 0.256 42 L C -0.958 175.820 176.870 -0.152 0.000 1.010 42 L CA -1.410 53.361 54.840 -0.115 0.000 0.826 42 L CB 1.580 43.590 42.059 -0.081 0.000 1.405 42 L HN 0.530 nan 8.230 nan 0.000 0.410 43 M N 2.938 122.475 119.600 -0.105 0.000 2.144 43 M HA 0.480 4.960 4.480 -0.000 0.000 0.356 43 M C -1.117 175.126 176.300 -0.096 0.000 1.217 43 M CA -0.453 54.784 55.300 -0.104 0.000 1.087 43 M CB 1.202 33.763 32.600 -0.065 0.000 1.609 43 M HN 0.636 nan 8.290 nan 0.000 0.467 44 L N 6.296 127.446 121.223 -0.122 0.000 2.257 44 L HA 0.562 4.902 4.340 -0.000 0.000 0.290 44 L C -0.495 176.361 176.870 -0.023 0.000 1.044 44 L CA 0.514 55.313 54.840 -0.068 0.000 0.810 44 L CB 0.787 42.793 42.059 -0.088 0.000 1.193 44 L HN 0.862 nan 8.230 nan 0.000 0.425 45 T N 3.241 117.798 114.554 0.005 0.000 2.849 45 T HA 0.199 4.549 4.350 -0.000 0.000 0.276 45 T C 1.084 175.807 174.700 0.038 0.000 0.971 45 T CA 0.142 62.252 62.100 0.016 0.000 0.949 45 T CB 1.012 69.892 68.868 0.019 0.000 1.093 45 T HN 0.734 nan 8.240 nan 0.000 0.545 46 E N -0.016 120.208 120.200 0.040 0.000 2.285 46 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 46 E C 1.342 177.980 176.600 0.062 0.000 0.997 46 E CA 0.512 56.944 56.400 0.054 0.000 0.845 46 E CB -0.001 29.727 29.700 0.046 0.000 0.782 46 E HN 0.224 nan 8.360 nan 0.000 0.491 47 L N 0.402 121.657 121.223 0.054 0.000 2.529 47 L HA 0.337 4.677 4.340 -0.000 0.000 0.223 47 L C 0.971 177.880 176.870 0.065 0.000 1.113 47 L CA 1.207 56.081 54.840 0.057 0.000 0.861 47 L CB -0.183 41.902 42.059 0.044 0.000 1.012 47 L HN 0.387 nan 8.230 nan 0.000 0.461 48 G N -0.835 108.005 108.800 0.067 0.000 2.369 48 G HA2 0.041 4.001 3.960 -0.000 0.000 0.295 48 G HA3 0.041 4.001 3.960 -0.000 0.000 0.295 48 G C -1.188 173.750 174.900 0.064 0.000 1.298 48 G CA -0.959 44.188 45.100 0.078 0.000 0.940 48 G HN -0.085 nan 8.290 nan 0.000 0.536 49 L N 1.209 122.477 121.223 0.075 0.000 2.426 49 L HA 0.342 4.682 4.340 -0.000 0.000 0.271 49 L C 1.289 178.177 176.870 0.031 0.000 1.169 49 L CA -0.455 54.418 54.840 0.054 0.000 0.836 49 L CB 0.787 42.897 42.059 0.083 0.000 1.112 49 L HN 0.798 nan 8.230 nan 0.000 0.465 50 E N 1.867 122.072 120.200 0.008 0.000 2.414 50 E HA 0.292 4.642 4.350 -0.000 0.000 0.263 50 E C 0.950 177.555 176.600 0.009 0.000 1.000 50 E CA 0.251 56.653 56.400 0.003 0.000 0.914 50 E CB 0.488 30.180 29.700 -0.012 0.000 0.948 50 E HN 0.787 nan 8.360 nan 0.000 0.444 51 G N 2.724 111.530 108.800 0.011 0.000 2.279 51 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.223 51 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.223 51 G C -0.032 174.881 174.900 0.021 0.000 1.015 51 G CA 0.053 45.161 45.100 0.013 0.000 0.621 51 G HN 0.697 nan 8.290 nan 0.000 0.506 52 D N 1.280 121.698 120.400 0.030 0.000 2.345 52 D HA 0.478 5.118 4.640 -0.000 0.000 0.247 52 D C 0.717 177.034 176.300 0.027 0.000 1.108 52 D CA -0.132 53.890 54.000 0.035 0.000 0.894 52 D CB 0.867 41.698 40.800 0.052 0.000 1.203 52 D HN 0.416 nan 8.370 nan 0.000 0.430 53 E N 2.072 122.285 120.200 0.021 0.000 2.752 53 E HA -0.112 4.237 4.350 -0.000 0.000 0.241 53 E C -1.037 175.575 176.600 0.021 0.000 1.016 53 E CA 0.731 57.140 56.400 0.015 0.000 0.952 53 E CB 0.080 29.784 29.700 0.007 0.000 0.921 53 E HN 0.296 nan 8.360 nan 0.000 0.515 54 Q N 3.131 122.942 119.800 0.019 0.000 2.331 54 Q HA 0.530 4.870 4.340 -0.000 0.000 0.267 54 Q C -0.789 175.222 176.000 0.019 0.000 1.006 54 Q CA -0.815 55.001 55.803 0.022 0.000 0.818 54 Q CB 1.964 30.715 28.738 0.022 0.000 1.276 54 Q HN 0.778 nan 8.270 nan 0.000 0.450 55 A N 2.455 125.288 122.820 0.022 0.000 2.563 55 A HA 0.274 4.594 4.320 -0.000 0.000 0.256 55 A C 0.453 178.047 177.584 0.017 0.000 1.056 55 A CA 0.855 52.904 52.037 0.019 0.000 0.775 55 A CB -0.497 18.517 19.000 0.024 0.000 0.973 55 A HN 0.804 nan 8.150 nan 0.000 0.516 61 G N -2.039 106.803 108.800 0.071 0.000 3.611 61 G HA2 0.662 4.622 3.960 -0.000 0.000 0.207 61 G HA3 0.662 4.622 3.960 -0.000 0.000 0.207 61 G C 1.274 176.221 174.900 0.078 0.000 1.548 61 G CA 1.941 47.092 45.100 0.085 0.000 0.855 61 G HN 2.509 nan 8.290 nan 0.000 0.804 62 G N 0.366 109.209 108.800 0.072 0.000 2.337 62 G HA2 0.131 4.091 3.960 -0.000 0.000 0.197 62 G HA3 0.131 4.091 3.960 -0.000 0.000 0.197 62 G C -1.751 173.193 174.900 0.073 0.000 1.238 62 G CA 0.312 45.452 45.100 0.067 0.000 1.119 62 G HN 0.350 nan 8.290 nan 0.000 0.514 63 P HA 0.022 nan 4.420 nan 0.000 0.218 63 P C 0.899 178.255 177.300 0.093 0.000 1.148 63 P CA 1.733 64.879 63.100 0.078 0.000 0.822 63 P CB -0.058 31.682 31.700 0.068 0.000 0.784 64 D N -0.297 120.158 120.400 0.091 0.000 2.312 64 D HA -0.048 4.592 4.640 -0.000 0.000 0.211 64 D C 1.102 177.465 176.300 0.105 0.000 0.964 64 D CA 0.733 54.790 54.000 0.096 0.000 0.877 64 D CB 0.013 40.864 40.800 0.086 0.000 0.924 64 D HN 0.324 nan 8.370 nan 0.000 0.515 65 R N 0.060 120.624 120.500 0.107 0.000 2.767 65 R HA 0.427 4.767 4.340 -0.000 0.000 0.377 65 R C 1.073 177.445 176.300 0.120 0.000 1.151 65 R CA -0.184 55.982 56.100 0.111 0.000 1.046 65 R CB 0.828 31.188 30.300 0.099 0.000 1.404 65 R HN -0.095 nan 8.270 nan 0.000 0.580 66 A N 0.884 123.787 122.820 0.139 0.000 1.969 66 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 66 A C 0.869 178.545 177.584 0.155 0.000 1.169 66 A CA 0.968 53.087 52.037 0.135 0.000 0.635 66 A CB 0.179 19.263 19.000 0.139 0.000 0.810 66 A HN 0.267 nan 8.150 nan 0.000 0.445 67 L N -1.673 119.675 121.223 0.209 0.000 2.431 67 L HA 0.422 4.762 4.340 -0.000 0.000 0.266 67 L C -1.074 175.949 176.870 0.255 0.000 0.978 67 L CA -0.811 54.171 54.840 0.235 0.000 0.822 67 L CB 2.325 44.558 42.059 0.290 0.000 1.310 67 L HN 0.229 nan 8.230 nan 0.000 0.409 68 C N 1.854 121.251 119.300 0.161 0.000 2.417 68 C HA 0.614 5.074 4.460 -0.000 0.000 0.324 68 C C -0.509 174.493 174.990 0.019 0.000 1.240 68 C CA -0.326 58.740 59.018 0.081 0.000 1.632 68 C CB 0.790 28.563 27.740 0.055 0.000 2.241 68 C HN 0.889 nan 8.230 nan 0.000 0.499 69 H N 2.552 121.457 119.070 -0.276 0.000 2.524 69 H HA 0.624 5.180 4.556 -0.000 0.000 0.353 69 H C -1.822 173.199 175.328 -0.511 0.000 1.136 69 H CA -0.382 55.364 56.048 -0.504 0.000 1.193 69 H CB 1.493 30.578 29.762 -1.129 0.000 1.558 69 H HN 0.747 nan 8.280 nan 0.000 0.515 70 Y N 4.853 125.004 120.300 -0.249 0.000 2.361 70 Y HA 0.286 4.836 4.550 0.000 0.000 0.328 70 Y C -2.765 173.048 175.900 -0.145 0.000 1.044 70 Y CA -2.651 55.319 58.100 -0.217 0.000 1.085 70 Y CB 1.707 40.110 38.460 -0.096 0.000 1.194 70 Y HN 0.580 nan 8.280 nan 0.000 0.438 71 P HA 0.245 nan 4.420 nan 0.000 0.271 71 P C 0.356 177.430 177.300 -0.377 0.000 1.216 71 P CA 0.060 62.852 63.100 -0.512 0.000 0.771 71 P CB 0.974 32.170 31.700 -0.840 0.000 0.864 72 R N 1.916 122.387 120.500 -0.047 0.000 2.120 72 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 72 R C 1.523 177.881 176.300 0.098 0.000 1.123 72 R CA 1.478 57.695 56.100 0.195 0.000 0.975 72 R CB -0.173 30.264 30.300 0.229 0.000 0.866 72 R HN 0.535 nan 8.270 nan 0.000 0.446 73 E N -0.411 119.731 120.200 -0.097 0.000 2.147 73 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 73 E C 1.610 178.189 176.600 -0.034 0.000 1.005 73 E CA 1.612 57.961 56.400 -0.085 0.000 0.810 73 E CB -0.292 29.301 29.700 -0.179 0.000 0.736 73 E HN 0.608 nan 8.360 nan 0.000 0.460 74 H N -1.804 117.151 119.070 -0.192 0.000 2.456 74 H HA -0.116 4.440 4.556 -0.000 0.000 0.296 74 H C 1.379 176.708 175.328 0.003 0.000 1.079 74 H CA 0.827 56.726 56.048 -0.248 0.000 1.322 74 H CB -0.034 29.470 29.762 -0.431 0.000 1.388 74 H HN 0.202 nan 8.280 nan 0.000 0.538 75 Y N 0.883 121.444 120.300 0.434 0.000 2.274 75 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 75 Y C 2.230 178.284 175.900 0.256 0.000 1.145 75 Y CA 0.822 59.205 58.100 0.471 0.000 1.203 75 Y CB -0.304 38.423 38.460 0.446 0.000 0.984 75 Y HN 0.223 nan 8.280 nan 0.000 0.533 76 L N -2.550 118.846 121.223 0.288 0.000 2.156 76 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 76 L C 2.011 178.910 176.870 0.048 0.000 1.095 76 L CA 1.362 56.297 54.840 0.158 0.000 0.770 76 L CB -2.034 40.097 42.059 0.120 0.000 0.914 76 L HN 0.165 nan 8.230 nan 0.000 0.439 77 Y N -0.433 119.785 120.300 -0.135 0.000 2.163 77 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 77 Y C 2.125 177.793 175.900 -0.387 0.000 1.136 77 Y CA 1.354 59.257 58.100 -0.327 0.000 1.147 77 Y CB -0.551 37.594 38.460 -0.526 0.000 0.987 77 Y HN 0.129 nan 8.280 nan 0.000 0.509 78 W N 0.096 121.294 121.300 -0.171 0.000 2.363 78 W HA -0.141 4.519 4.660 0.000 0.000 0.296 78 W C 2.669 178.834 176.519 -0.590 0.000 1.212 78 W CA 1.200 58.212 57.345 -0.555 0.000 1.260 78 W CB -0.557 28.228 29.460 -1.125 0.000 1.131 78 W HN 0.153 nan 8.180 nan 0.000 0.530 79 A N 0.394 123.149 122.820 -0.107 0.000 1.930 79 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 79 A C 1.882 179.461 177.584 -0.009 0.000 1.175 79 A CA 1.636 53.728 52.037 0.090 0.000 0.627 79 A CB -0.565 18.553 19.000 0.197 0.000 0.815 79 A HN 0.154 nan 8.150 nan 0.000 0.443 80 R N -0.001 120.411 120.500 -0.147 0.000 2.066 80 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 80 R C 2.066 178.178 176.300 -0.315 0.000 1.131 80 R CA 1.534 57.510 56.100 -0.208 0.000 0.955 80 R CB -0.297 29.846 30.300 -0.261 0.000 0.851 80 R HN 0.496 nan 8.270 nan 0.000 0.432 81 E N -0.677 119.204 120.200 -0.532 0.000 2.153 81 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 81 E C -0.091 175.978 176.600 -0.884 0.000 0.988 81 E CA 1.023 56.964 56.400 -0.765 0.000 0.811 81 E CB 0.094 29.200 29.700 -0.990 0.000 0.746 81 E HN 0.244 nan 8.360 nan 0.000 0.466 82 F N 0.317 120.255 119.950 -0.021 0.000 2.584 82 F HA 0.247 4.774 4.527 0.000 0.000 0.328 82 F C -1.696 174.183 175.800 0.132 0.000 1.407 82 F CA -2.136 55.924 58.000 0.100 0.000 1.145 82 F CB 1.375 40.520 39.000 0.242 0.000 1.440 82 F HN -0.123 nan 8.300 nan 0.000 0.580 83 P HA -0.181 nan 4.420 nan 0.000 0.218 83 P C 0.890 178.279 177.300 0.147 0.000 1.148 83 P CA 1.573 64.747 63.100 0.123 0.000 0.822 83 P CB 0.400 32.128 31.700 0.047 0.000 0.784 84 E N -0.446 119.845 120.200 0.152 0.000 2.274 84 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 84 E C 1.710 178.389 176.600 0.132 0.000 0.996 84 E CA 0.822 57.294 56.400 0.120 0.000 0.840 84 E CB -0.431 29.330 29.700 0.102 0.000 0.772 84 E HN 0.434 nan 8.360 nan 0.000 0.491 85 Q N -0.666 119.265 119.800 0.218 0.000 2.198 85 Q HA 0.330 4.670 4.340 -0.000 0.000 0.209 85 Q C 1.512 177.678 176.000 0.278 0.000 0.848 85 Q CA 0.145 56.062 55.803 0.190 0.000 0.974 85 Q CB 0.787 29.637 28.738 0.185 0.000 1.115 85 Q HN 0.238 nan 8.270 nan 0.000 0.494 86 A N 1.096 124.111 122.820 0.324 0.000 1.997 86 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 86 A C 1.625 179.369 177.584 0.267 0.000 1.172 86 A CA 1.796 54.056 52.037 0.372 0.000 0.645 86 A CB -0.173 18.964 19.000 0.228 0.000 0.813 86 A HN 0.302 nan 8.150 nan 0.000 0.454 87 E N -0.013 120.261 120.200 0.123 0.000 2.338 87 E HA -0.033 4.317 4.350 -0.000 0.000 0.197 87 E C 1.615 178.194 176.600 -0.035 0.000 1.007 87 E CA 0.658 57.082 56.400 0.039 0.000 0.849 87 E CB -0.294 29.406 29.700 -0.000 0.000 0.774 87 E HN 0.683 nan 8.360 nan 0.000 0.506 88 L N -0.568 120.588 121.223 -0.112 0.000 2.341 88 L HA 0.074 4.414 4.340 -0.000 0.000 0.214 88 L C 0.204 176.917 176.870 -0.262 0.000 1.115 88 L CA 0.056 54.716 54.840 -0.299 0.000 0.820 88 L CB 0.070 41.839 42.059 -0.483 0.000 0.944 88 L HN 0.071 nan 8.230 nan 0.000 0.452 89 F N 1.534 121.590 119.950 0.176 0.000 2.541 89 F HA 0.291 4.818 4.527 0.000 0.000 0.351 89 F C 0.151 175.905 175.800 -0.078 0.000 1.209 89 F CA -0.715 57.450 58.000 0.276 0.000 1.277 89 F CB 0.024 39.316 39.000 0.487 0.000 1.632 89 F HN -0.261 nan 8.300 nan 0.000 0.619 90 V N -0.936 118.779 119.914 -0.332 0.000 2.971 90 V HA 0.904 5.024 4.120 -0.000 0.000 0.309 90 V C -0.034 175.592 176.094 -0.780 0.000 1.130 90 V CA -1.768 60.171 62.300 -0.601 0.000 0.964 90 V CB 1.089 32.781 31.823 -0.219 0.000 1.029 90 V HN 0.452 nan 8.190 nan 0.000 0.427 91 A N 3.897 126.312 122.820 -0.675 0.000 2.531 91 A HA 0.619 4.939 4.320 -0.000 0.000 0.236 91 A C -1.907 175.398 177.584 -0.465 0.000 1.062 91 A CA -0.416 51.403 52.037 -0.364 0.000 0.760 91 A CB -0.311 18.595 19.000 -0.157 0.000 0.995 91 A HN 0.904 nan 8.150 nan 0.000 0.501 92 P HA 0.387 nan 4.420 nan 0.000 0.195 92 P C 0.363 177.571 177.300 -0.153 0.000 1.882 92 P CA 0.069 62.923 63.100 -0.410 0.000 1.111 92 P CB 0.757 32.018 31.700 -0.733 0.000 1.795 93 A N 0.666 123.454 122.820 -0.053 0.000 2.019 93 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 93 A C 1.204 178.657 177.584 -0.218 0.000 1.164 93 A CA 1.193 53.165 52.037 -0.109 0.000 0.644 93 A CB -1.218 17.759 19.000 -0.039 0.000 0.805 93 A HN 0.268 nan 8.150 nan 0.000 0.449 94 F N -0.461 119.551 119.950 0.103 0.000 2.731 94 F HA 0.340 4.867 4.527 -0.000 0.000 0.304 94 F C 1.813 177.508 175.800 -0.174 0.000 1.133 94 F CA 0.501 58.438 58.000 -0.105 0.000 1.380 94 F CB -0.103 38.593 39.000 -0.507 0.000 1.079 94 F HN 0.353 nan 8.300 nan 0.000 0.550 95 G N 0.186 108.953 108.800 -0.055 0.000 2.162 95 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 95 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 95 G C 0.309 175.204 174.900 -0.008 0.000 0.976 95 G CA 0.306 45.365 45.100 -0.069 0.000 0.655 95 G HN 0.425 nan 8.290 nan 0.000 0.533 96 E N 0.519 120.733 120.200 0.024 0.000 2.398 96 E HA 0.202 4.552 4.350 -0.000 0.000 0.263 96 E C 0.812 177.447 176.600 0.057 0.000 1.046 96 E CA 0.437 56.862 56.400 0.041 0.000 0.908 96 E CB 0.387 30.137 29.700 0.083 0.000 0.963 96 E HN 0.427 nan 8.360 nan 0.000 0.431 97 N N 0.742 119.482 118.700 0.067 0.000 2.305 97 N HA 0.039 4.779 4.740 -0.000 0.000 0.179 97 N C -0.432 175.135 175.510 0.093 0.000 1.019 97 N CA 0.227 53.347 53.050 0.117 0.000 0.869 97 N CB 0.134 38.681 38.487 0.101 0.000 1.000 97 N HN 0.229 nan 8.380 nan 0.000 0.431 98 L N 0.261 121.424 121.223 -0.101 0.000 2.307 98 L HA 0.450 4.790 4.340 -0.000 0.000 0.284 98 L C -0.379 176.258 176.870 -0.389 0.000 1.023 98 L CA -0.418 54.214 54.840 -0.347 0.000 0.810 98 L CB 1.541 43.184 42.059 -0.693 0.000 1.231 98 L HN -0.166 nan 8.230 nan 0.000 0.423 99 S N 1.739 117.340 115.700 -0.165 0.000 2.561 99 S HA 0.899 5.369 4.470 -0.000 0.000 0.303 99 S C -0.336 174.260 174.600 -0.007 0.000 1.110 99 S CA -0.160 58.041 58.200 0.001 0.000 1.034 99 S CB 0.846 64.208 63.200 0.270 0.000 1.010 99 S HN 0.833 nan 8.310 nan 0.000 0.482 100 T N 1.051 115.634 114.554 0.047 0.000 2.696 100 T HA 0.647 4.997 4.350 -0.000 0.000 0.291 100 T C -1.785 172.981 174.700 0.111 0.000 1.095 100 T CA -0.780 61.380 62.100 0.100 0.000 1.026 100 T CB 1.640 70.606 68.868 0.164 0.000 1.390 100 T HN 0.439 nan 8.240 nan 0.000 0.513 101 D N -1.360 119.119 120.400 0.132 0.000 2.671 101 D HA 0.607 5.247 4.640 -0.000 0.000 0.232 101 D C 0.893 177.295 176.300 0.170 0.000 1.114 101 D CA 0.457 54.525 54.000 0.112 0.000 0.858 101 D CB 1.810 42.674 40.800 0.107 0.000 1.544 101 D HN 1.195 nan 8.370 nan 0.000 0.471 102 G N 0.792 109.669 108.800 0.128 0.000 2.254 102 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 102 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 102 G C -0.023 174.907 174.900 0.050 0.000 1.003 102 G CA -0.194 45.032 45.100 0.211 0.000 0.622 102 G HN 0.395 nan 8.290 nan 0.000 0.507 103 L N 1.369 122.543 121.223 -0.082 0.000 2.341 103 L HA 0.803 5.143 4.340 -0.000 0.000 0.278 103 L C 0.123 176.999 176.870 0.010 0.000 1.005 103 L CA -0.618 54.133 54.840 -0.148 0.000 0.818 103 L CB 2.296 44.235 42.059 -0.200 0.000 1.259 103 L HN 0.131 nan 8.230 nan 0.000 0.418 104 T N 0.012 114.543 114.554 -0.038 0.000 2.812 104 T HA 0.174 4.524 4.350 -0.000 0.000 0.294 104 T C 0.500 175.145 174.700 -0.093 0.000 1.159 104 T CA -0.555 61.549 62.100 0.006 0.000 1.008 104 T CB 2.033 70.871 68.868 -0.050 0.000 1.289 104 T HN 0.511 nan 8.240 nan 0.000 0.514 105 E N 0.781 120.984 120.200 0.006 0.000 2.209 105 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 105 E C 1.977 178.430 176.600 -0.245 0.000 0.993 105 E CA 1.469 57.793 56.400 -0.127 0.000 0.819 105 E CB -0.055 29.642 29.700 -0.004 0.000 0.745 105 E HN 0.553 nan 8.360 nan 0.000 0.477 106 S N 0.298 115.887 115.700 -0.185 0.000 2.558 106 S HA -0.013 4.457 4.470 -0.000 0.000 0.217 106 S C 1.214 175.671 174.600 -0.238 0.000 0.975 106 S CA 0.534 58.607 58.200 -0.212 0.000 0.912 106 S CB -0.096 63.027 63.200 -0.128 0.000 0.776 106 S HN 0.342 nan 8.310 nan 0.000 0.526 107 N N 0.432 119.001 118.700 -0.219 0.000 2.143 107 N HA 0.119 4.859 4.740 -0.000 0.000 0.222 107 N C -0.474 174.966 175.510 -0.117 0.000 1.264 107 N CA -0.274 52.714 53.050 -0.103 0.000 0.897 107 N CB 0.482 38.961 38.487 -0.013 0.000 1.092 107 N HN 0.278 nan 8.380 nan 0.000 0.516 108 V N 1.673 121.370 119.914 -0.361 0.000 2.417 108 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 108 V C -1.376 174.465 176.094 -0.423 0.000 1.024 108 V CA -0.644 61.403 62.300 -0.422 0.000 0.861 108 V CB 0.720 31.947 31.823 -0.993 0.000 0.985 108 V HN 0.078 nan 8.190 nan 0.000 0.436 109 Y N 5.536 125.657 120.300 -0.298 0.000 2.419 109 Y HA 0.548 5.098 4.550 -0.000 0.000 0.328 109 Y C 0.685 176.440 175.900 -0.242 0.000 1.162 109 Y CA -1.164 56.796 58.100 -0.234 0.000 1.174 109 Y CB 1.433 39.808 38.460 -0.142 0.000 1.228 109 Y HN 0.435 nan 8.280 nan 0.000 0.473 110 M N 1.874 121.423 119.600 -0.084 0.000 2.260 110 M HA 0.111 4.591 4.480 -0.000 0.000 0.348 110 M C 1.174 177.450 176.300 -0.039 0.000 1.342 110 M CA 1.021 56.255 55.300 -0.111 0.000 1.040 110 M CB -0.740 31.793 32.600 -0.113 0.000 1.810 110 M HN 1.034 nan 8.290 nan 0.000 0.453 111 G N 2.690 111.463 108.800 -0.045 0.000 2.175 111 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 111 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 111 G C -0.118 174.774 174.900 -0.014 0.000 0.982 111 G CA -0.190 44.902 45.100 -0.014 0.000 0.641 111 G HN 0.633 nan 8.290 nan 0.000 0.527 112 D N 0.506 120.892 120.400 -0.024 0.000 2.493 112 D HA 0.341 4.981 4.640 -0.000 0.000 0.240 112 D C 0.939 177.206 176.300 -0.056 0.000 1.142 112 D CA 0.565 54.504 54.000 -0.101 0.000 0.872 112 D CB 0.593 41.305 40.800 -0.146 0.000 1.173 112 D HN 0.393 nan 8.370 nan 0.000 0.467 113 I N 2.738 123.199 120.570 -0.181 0.000 2.378 113 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 113 I C -0.421 175.582 176.117 -0.190 0.000 0.992 113 I CA -0.708 60.561 61.300 -0.051 0.000 1.154 113 I CB 0.868 38.856 38.000 -0.020 0.000 1.315 113 I HN 0.078 nan 8.210 nan 0.000 0.448 114 F N 4.841 124.862 119.950 0.119 0.000 2.482 114 F HA 0.484 5.011 4.527 -0.000 0.000 0.331 114 F C 0.434 176.305 175.800 0.119 0.000 1.115 114 F CA -0.685 57.385 58.000 0.117 0.000 0.955 114 F CB 1.515 40.582 39.000 0.110 0.000 1.136 114 F HN 0.352 nan 8.300 nan 0.000 0.452 115 R N 2.544 123.214 120.500 0.284 0.000 2.340 115 R HA 0.228 4.568 4.340 -0.000 0.000 0.300 115 R C -1.685 174.822 176.300 0.345 0.000 1.069 115 R CA -0.387 55.858 56.100 0.242 0.000 0.984 115 R CB 0.676 31.070 30.300 0.158 0.000 1.003 115 R HN 0.730 nan 8.270 nan 0.000 0.459 116 W N 6.544 127.893 121.300 0.082 0.000 2.563 116 W HA 0.371 5.031 4.660 -0.000 0.000 0.301 116 W C 0.053 176.589 176.519 0.028 0.000 1.006 116 W CA 0.012 57.388 57.345 0.051 0.000 1.382 116 W CB 0.510 29.975 29.460 0.008 0.000 1.262 116 W HN 0.969 nan 8.180 nan 0.000 0.403 117 G N 3.899 112.756 108.800 0.094 0.000 2.574 117 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.301 117 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.301 117 G C 0.641 175.514 174.900 -0.046 0.000 1.166 117 G CA 1.128 46.177 45.100 -0.085 0.000 0.971 117 G HN 0.439 nan 8.290 nan 0.000 0.542 118 E N 1.530 121.670 120.200 -0.101 0.000 2.472 118 E HA 0.601 4.951 4.350 -0.000 0.000 0.196 118 E C 1.329 177.914 176.600 -0.026 0.000 1.033 118 E CA 0.978 57.346 56.400 -0.052 0.000 0.886 118 E CB 0.413 30.071 29.700 -0.070 0.000 0.944 118 E HN 0.898 nan 8.360 nan 0.000 0.492 119 A N 0.119 122.923 122.820 -0.027 0.000 2.269 119 A HA 0.690 5.010 4.320 -0.000 0.000 0.319 119 A C -0.793 176.852 177.584 0.102 0.000 1.110 119 A CA -0.518 51.534 52.037 0.025 0.000 0.847 119 A CB 0.681 19.681 19.000 -0.000 0.000 1.161 119 A HN 0.165 nan 8.150 nan 0.000 0.497 120 L N 1.645 122.930 121.223 0.104 0.000 2.356 120 L HA 0.607 4.947 4.340 -0.000 0.000 0.277 120 L C -0.540 176.417 176.870 0.146 0.000 0.996 120 L CA -0.371 54.547 54.840 0.129 0.000 0.822 120 L CB 1.485 43.599 42.059 0.091 0.000 1.256 120 L HN 0.775 nan 8.230 nan 0.000 0.413 121 I N 0.353 121.037 120.570 0.190 0.000 2.892 121 I HA 0.696 4.866 4.170 -0.000 0.000 0.306 121 I C -1.188 175.117 176.117 0.313 0.000 1.078 121 I CA -0.694 60.728 61.300 0.204 0.000 1.032 121 I CB 2.299 40.335 38.000 0.059 0.000 1.229 121 I HN 0.661 nan 8.210 nan 0.000 0.435 122 Q N 3.055 123.083 119.800 0.379 0.000 2.331 122 Q HA 0.481 4.821 4.340 -0.000 0.000 0.272 122 Q C -1.725 174.510 176.000 0.391 0.000 1.062 122 Q CA -0.825 55.190 55.803 0.353 0.000 0.806 122 Q CB 2.918 31.762 28.738 0.176 0.000 1.312 122 Q HN 0.722 nan 8.270 nan 0.000 0.431 123 V N 3.513 123.591 119.914 0.273 0.000 2.450 123 V HA 0.007 4.127 4.120 -0.000 0.000 0.281 123 V C 0.993 177.063 176.094 -0.040 0.000 1.019 123 V CA 1.144 63.441 62.300 -0.006 0.000 1.062 123 V CB 0.662 32.373 31.823 -0.186 0.000 0.979 123 V HN 0.945 nan 8.190 nan 0.000 0.477 124 S N 3.017 118.681 115.700 -0.061 0.000 2.505 124 S HA 0.239 4.709 4.470 -0.000 0.000 0.216 124 S C 0.320 174.780 174.600 -0.234 0.000 1.018 124 S CA -0.144 58.007 58.200 -0.082 0.000 0.911 124 S CB 0.215 63.411 63.200 -0.006 0.000 0.818 124 S HN 0.928 nan 8.310 nan 0.000 0.497 125 Q N -1.089 118.512 119.800 -0.333 0.000 2.848 125 Q HA 0.443 4.783 4.340 -0.000 0.000 0.288 125 Q C -3.605 172.092 176.000 -0.506 0.000 0.907 125 Q CA -1.864 53.532 55.803 -0.680 0.000 0.792 125 Q CB 0.156 28.237 28.738 -1.095 0.000 1.534 125 Q HN -0.067 nan 8.270 nan 0.000 0.419 126 P HA 0.076 nan 4.420 nan 0.000 0.275 126 P C -0.955 176.330 177.300 -0.024 0.000 1.228 126 P CA -0.360 62.594 63.100 -0.242 0.000 0.786 126 P CB 0.567 32.116 31.700 -0.251 0.000 0.927 127 R N 2.291 122.881 120.500 0.149 0.000 2.543 127 R HA 0.207 4.547 4.340 -0.000 0.000 0.277 127 R C -0.577 175.929 176.300 0.342 0.000 1.074 127 R CA 0.262 56.477 56.100 0.192 0.000 1.076 127 R CB 0.068 30.446 30.300 0.129 0.000 0.993 127 R HN 0.367 nan 8.270 nan 0.000 0.459 128 S N 5.494 121.400 115.700 0.343 0.000 2.475 128 S HA 0.335 4.805 4.470 -0.000 0.000 0.281 128 S C -2.307 172.349 174.600 0.092 0.000 1.198 128 S CA -1.230 57.160 58.200 0.318 0.000 1.063 128 S CB 1.464 64.891 63.200 0.378 0.000 0.972 128 S HN 0.500 nan 8.310 nan 0.000 0.486 129 P HA 0.203 nan 4.420 nan 0.000 0.271 129 P C -0.670 176.627 177.300 -0.005 0.000 1.220 129 P CA -0.376 62.688 63.100 -0.060 0.000 0.768 129 P CB 0.298 31.903 31.700 -0.157 0.000 0.848 130 C N 4.800 124.122 119.300 0.037 0.000 2.493 130 C HA 0.432 4.892 4.460 -0.000 0.000 0.326 130 C C 1.731 176.763 174.990 0.069 0.000 1.200 130 C CA -0.580 58.482 59.018 0.072 0.000 1.739 130 C CB -0.134 27.608 27.740 0.003 0.000 2.300 130 C HN 0.797 nan 8.230 nan 0.000 0.500 131 Y N 2.741 123.069 120.300 0.047 0.000 2.384 131 Y HA -0.004 4.546 4.550 -0.000 0.000 0.289 131 Y C 1.848 177.742 175.900 -0.010 0.000 1.152 131 Y CA 1.737 59.866 58.100 0.048 0.000 1.258 131 Y CB -0.838 37.672 38.460 0.084 0.000 0.979 131 Y HN 0.703 nan 8.280 nan 0.000 0.549 132 K N 0.058 119.994 120.400 -0.774 0.000 2.280 132 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 132 K C 1.664 178.134 176.600 -0.216 0.000 1.047 132 K CA 1.140 57.062 56.287 -0.608 0.000 0.942 132 K CB -0.232 31.899 32.500 -0.616 0.000 0.739 132 K HN 0.281 nan 8.250 nan 0.000 0.457 133 L N 1.844 123.002 121.223 -0.109 0.000 2.083 133 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 133 L C 1.723 178.661 176.870 0.114 0.000 1.083 133 L CA 1.545 56.404 54.840 0.031 0.000 0.752 133 L CB -1.135 41.015 42.059 0.151 0.000 0.899 133 L HN 0.184 nan 8.230 nan 0.000 0.433 134 N N -0.940 117.814 118.700 0.090 0.000 2.037 134 N HA -0.297 4.443 4.740 -0.000 0.000 0.196 134 N C 1.934 177.491 175.510 0.078 0.000 1.034 134 N CA 1.743 54.851 53.050 0.097 0.000 0.861 134 N CB -0.655 37.914 38.487 0.136 0.000 1.039 134 N HN 0.416 nan 8.380 nan 0.000 0.427 135 Y N 0.557 120.829 120.300 -0.046 0.000 2.200 135 Y HA -0.175 4.375 4.550 -0.000 0.000 0.290 135 Y C 2.667 178.488 175.900 -0.132 0.000 1.137 135 Y CA 1.810 59.862 58.100 -0.079 0.000 1.163 135 Y CB -0.580 37.824 38.460 -0.093 0.000 0.988 135 Y HN 0.226 nan 8.280 nan 0.000 0.518 136 H N -0.874 118.090 119.070 -0.176 0.000 2.353 136 H HA -0.211 4.345 4.556 -0.000 0.000 0.298 136 H C 1.242 176.184 175.328 -0.644 0.000 1.103 136 H CA 2.573 58.353 56.048 -0.446 0.000 1.293 136 H CB -0.522 28.903 29.762 -0.562 0.000 1.372 136 H HN 0.348 nan 8.280 nan 0.000 0.501 137 F N -0.199 119.544 119.950 -0.345 0.000 2.727 137 F HA 0.133 4.660 4.527 0.000 0.000 0.302 137 F C 0.737 176.286 175.800 -0.419 0.000 1.097 137 F CA 0.554 58.261 58.000 -0.489 0.000 1.330 137 F CB 0.238 38.948 39.000 -0.482 0.000 1.084 137 F HN 0.088 nan 8.300 nan 0.000 0.578 138 D N 1.509 121.769 120.400 -0.233 0.000 2.699 138 D HA -0.234 4.406 4.640 -0.000 0.000 0.239 138 D C -0.520 175.696 176.300 -0.140 0.000 1.136 138 D CA 0.598 54.467 54.000 -0.219 0.000 0.668 138 D CB -1.206 39.449 40.800 -0.243 0.000 1.060 138 D HN 0.281 nan 8.370 nan 0.000 0.429 139 I N 0.765 121.263 120.570 -0.119 0.000 2.468 139 I HA 0.105 4.275 4.170 -0.000 0.000 0.284 139 I C 1.496 177.588 176.117 -0.042 0.000 1.038 139 I CA -0.262 60.947 61.300 -0.152 0.000 1.083 139 I CB 1.672 39.432 38.000 -0.401 0.000 1.223 139 I HN 0.014 nan 8.210 nan 0.000 0.443 140 S N 2.638 118.348 115.700 0.017 0.000 2.469 140 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 140 S C 0.779 175.435 174.600 0.093 0.000 0.998 140 S CA 1.374 59.617 58.200 0.072 0.000 0.957 140 S CB -0.270 62.981 63.200 0.086 0.000 0.764 140 S HN 0.778 nan 8.310 nan 0.000 0.514 141 D N -0.488 119.959 120.400 0.079 0.000 2.740 141 D HA 0.243 4.883 4.640 -0.000 0.000 0.301 141 D C 0.711 177.058 176.300 0.079 0.000 1.408 141 D CA -0.540 53.522 54.000 0.102 0.000 0.808 141 D CB -0.969 39.906 40.800 0.125 0.000 1.128 141 D HN 0.433 nan 8.370 nan 0.000 0.465 142 I N 0.400 120.974 120.570 0.006 0.000 2.394 142 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 142 I C 2.062 178.157 176.117 -0.036 0.000 1.136 142 I CA 1.045 62.291 61.300 -0.091 0.000 1.425 142 I CB 0.281 38.114 38.000 -0.279 0.000 1.079 142 I HN 0.156 nan 8.210 nan 0.000 0.425 143 A N 0.075 122.914 122.820 0.032 0.000 1.877 143 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 143 A C 2.200 179.790 177.584 0.012 0.000 1.186 143 A CA 1.931 53.986 52.037 0.030 0.000 0.620 143 A CB -0.724 18.317 19.000 0.069 0.000 0.822 143 A HN 0.534 nan 8.150 nan 0.000 0.443 144 Q N 0.009 119.840 119.800 0.052 0.000 2.084 144 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 144 Q C 1.816 177.869 176.000 0.088 0.000 0.978 144 Q CA 1.772 57.607 55.803 0.054 0.000 0.844 144 Q CB -0.509 28.283 28.738 0.090 0.000 0.898 144 Q HN 0.661 nan 8.270 nan 0.000 0.426 145 L N -0.685 120.628 121.223 0.150 0.000 2.083 145 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 145 L C 2.501 179.574 176.870 0.338 0.000 1.083 145 L CA 1.083 56.090 54.840 0.278 0.000 0.752 145 L CB -0.405 41.918 42.059 0.440 0.000 0.899 145 L HN 0.352 nan 8.230 nan 0.000 0.433 146 M N -0.842 118.895 119.600 0.229 0.000 2.132 146 M HA -0.230 4.250 4.480 -0.000 0.000 0.263 146 M C 2.428 178.772 176.300 0.074 0.000 1.065 146 M CA 1.708 57.131 55.300 0.205 0.000 1.122 146 M CB -0.250 32.378 32.600 0.047 0.000 1.365 146 M HN 0.280 nan 8.290 nan 0.000 0.411 147 Q N 0.680 120.444 119.800 -0.059 0.000 2.049 147 Q HA -0.162 4.178 4.340 -0.000 0.000 0.198 147 Q C 1.457 177.564 176.000 0.178 0.000 0.971 147 Q CA 1.684 57.373 55.803 -0.190 0.000 0.833 147 Q CB -0.083 28.307 28.738 -0.581 0.000 0.896 147 Q HN 0.609 nan 8.270 nan 0.000 0.434 148 N N -0.582 118.196 118.700 0.129 0.000 2.104 148 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 148 N C 1.752 177.253 175.510 -0.015 0.000 1.024 148 N CA 1.647 54.736 53.050 0.065 0.000 0.853 148 N CB -0.203 38.303 38.487 0.032 0.000 1.008 148 N HN 0.220 nan 8.380 nan 0.000 0.424 149 T N -1.082 113.502 114.554 0.051 0.000 2.985 149 T HA 0.079 4.429 4.350 -0.000 0.000 0.266 149 T C 1.386 176.097 174.700 0.018 0.000 1.076 149 T CA 1.256 63.328 62.100 -0.047 0.000 1.135 149 T CB -0.352 68.412 68.868 -0.174 0.000 0.890 149 T HN 0.473 nan 8.240 nan 0.000 0.480 150 G N 1.317 110.216 108.800 0.165 0.000 2.159 150 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.256 150 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.256 150 G C 0.161 175.059 174.900 -0.004 0.000 0.977 150 G CA 0.317 45.525 45.100 0.180 0.000 0.652 150 G HN 0.591 nan 8.290 nan 0.000 0.531 151 K N 0.870 121.164 120.400 -0.176 0.000 2.307 151 K HA 0.435 4.755 4.320 -0.000 0.000 0.240 151 K C 1.445 177.995 176.600 -0.082 0.000 1.214 151 K CA 0.301 56.260 56.287 -0.546 0.000 1.149 151 K CB 0.639 32.524 32.500 -1.024 0.000 1.668 151 K HN 0.617 nan 8.250 nan 0.000 0.314 152 V N -2.020 117.949 119.914 0.092 0.000 3.556 152 V HA 0.329 4.448 4.120 -0.000 0.000 0.287 152 V C 0.815 177.078 176.094 0.282 0.000 1.422 152 V CA 0.128 62.561 62.300 0.221 0.000 1.038 152 V CB -0.454 31.508 31.823 0.232 0.000 0.850 152 V HN 0.653 nan 8.190 nan 0.000 0.437 153 G N 0.883 109.801 108.800 0.197 0.000 2.750 153 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.228 153 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.228 153 G C -0.638 174.346 174.900 0.140 0.000 1.367 153 G CA 0.403 45.509 45.100 0.009 0.000 0.871 153 G HN 1.912 nan 8.290 nan 0.000 0.560 154 W N -2.230 119.039 121.300 -0.051 0.000 3.042 154 W HA 0.791 5.451 4.660 -0.000 0.000 0.342 154 W C -0.890 175.506 176.519 -0.204 0.000 1.240 154 W CA -1.538 55.694 57.345 -0.190 0.000 1.166 154 W CB 0.748 30.003 29.460 -0.340 0.000 1.469 154 W HN 0.559 nan 8.180 nan 0.000 0.579 155 L N 1.637 122.861 121.223 0.002 0.000 2.334 155 L HA 0.617 4.957 4.340 -0.000 0.000 0.270 155 L C -1.113 175.722 176.870 -0.060 0.000 1.018 155 L CA -1.332 53.500 54.840 -0.014 0.000 0.811 155 L CB 1.192 43.266 42.059 0.025 0.000 1.271 155 L HN 0.502 nan 8.230 nan 0.000 0.443 156 Y N -0.482 119.922 120.300 0.173 0.000 2.499 156 Y HA 0.424 4.974 4.550 -0.000 0.000 0.347 156 Y C 0.269 176.246 175.900 0.129 0.000 0.987 156 Y CA -0.744 57.462 58.100 0.177 0.000 1.044 156 Y CB 2.354 40.937 38.460 0.205 0.000 1.245 156 Y HN 0.539 nan 8.280 nan 0.000 0.461 157 S N 0.664 116.545 115.700 0.302 0.000 2.549 157 S HA 0.699 5.169 4.470 -0.000 0.000 0.297 157 S C -1.106 173.615 174.600 0.200 0.000 1.115 157 S CA -0.753 57.567 58.200 0.200 0.000 1.059 157 S CB 1.283 64.566 63.200 0.138 0.000 1.046 157 S HN 0.385 nan 8.310 nan 0.000 0.506 158 V N 4.806 124.811 119.914 0.151 0.000 2.353 158 V HA 0.180 4.300 4.120 -0.000 0.000 0.264 158 V C 0.917 177.073 176.094 0.102 0.000 1.049 158 V CA -0.547 61.830 62.300 0.128 0.000 0.896 158 V CB 0.231 32.117 31.823 0.105 0.000 1.025 158 V HN 0.881 nan 8.190 nan 0.000 0.475 159 I N 3.571 124.203 120.570 0.104 0.000 2.333 159 I HA 0.135 4.305 4.170 -0.000 0.000 0.246 159 I C 1.193 177.347 176.117 0.061 0.000 1.106 159 I CA 1.092 62.440 61.300 0.080 0.000 1.411 159 I CB -0.361 37.689 38.000 0.083 0.000 1.082 159 I HN 0.668 nan 8.210 nan 0.000 0.420 160 A N 2.487 125.344 122.820 0.061 0.000 2.414 160 A HA 0.637 4.957 4.320 -0.000 0.000 0.286 160 A C -2.642 174.963 177.584 0.035 0.000 1.073 160 A CA -1.051 51.011 52.037 0.042 0.000 0.727 160 A CB 1.038 20.060 19.000 0.036 0.000 1.215 160 A HN -0.121 nan 8.150 nan 0.000 0.430 161 P HA 0.571 nan 4.420 nan 0.000 0.274 161 P C 0.410 177.699 177.300 -0.018 0.000 1.237 161 P CA 0.299 63.403 63.100 0.006 0.000 0.793 161 P CB 1.556 33.260 31.700 0.006 0.000 0.977 162 G N 0.279 109.049 108.800 -0.050 0.000 2.313 162 G HA2 0.173 4.133 3.960 -0.000 0.000 0.296 162 G HA3 0.173 4.133 3.960 -0.000 0.000 0.296 162 G C -1.576 173.244 174.900 -0.135 0.000 1.356 162 G CA -0.858 44.197 45.100 -0.075 0.000 0.833 162 G HN 0.337 nan 8.290 nan 0.000 0.552 163 K N 0.136 120.452 120.400 -0.139 0.000 2.416 163 K HA 0.440 4.760 4.320 -0.000 0.000 0.283 163 K C 0.458 176.872 176.600 -0.310 0.000 1.037 163 K CA -0.070 56.106 56.287 -0.184 0.000 0.995 163 K CB 1.151 33.572 32.500 -0.131 0.000 0.938 163 K HN 0.763 nan 8.250 nan 0.000 0.475 164 V N -1.243 118.397 119.914 -0.458 0.000 3.155 164 V HA 0.786 4.906 4.120 -0.000 0.000 0.313 164 V C -0.552 175.184 176.094 -0.596 0.000 1.162 164 V CA -0.806 60.988 62.300 -0.843 0.000 1.048 164 V CB 2.027 32.806 31.823 -1.739 0.000 1.092 164 V HN 0.685 nan 8.190 nan 0.000 0.447 165 S N -0.554 114.801 115.700 -0.575 0.000 2.547 165 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 165 S C 0.617 175.351 174.600 0.224 0.000 1.150 165 S CA 0.112 58.241 58.200 -0.119 0.000 0.850 165 S CB 1.684 64.839 63.200 -0.075 0.000 1.118 165 S HN 1.990 nan 8.310 nan 0.000 0.461 166 A N 1.877 124.809 122.820 0.187 0.000 2.121 166 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 166 A C 1.215 178.888 177.584 0.148 0.000 1.154 166 A CA 1.523 53.675 52.037 0.191 0.000 0.679 166 A CB -0.415 18.623 19.000 0.063 0.000 0.795 166 A HN 0.806 nan 8.150 nan 0.000 0.458 167 D N -0.288 120.182 120.400 0.117 0.000 2.354 167 D HA 0.243 4.883 4.640 -0.000 0.000 0.209 167 D C 0.668 177.044 176.300 0.127 0.000 1.015 167 D CA 0.799 54.853 54.000 0.091 0.000 0.867 167 D CB 0.161 40.990 40.800 0.048 0.000 0.933 167 D HN 0.391 nan 8.370 nan 0.000 0.520 168 A N 2.344 125.288 122.820 0.205 0.000 2.290 168 A HA 0.506 4.826 4.320 -0.000 0.000 0.310 168 A C -2.393 175.423 177.584 0.386 0.000 1.202 168 A CA -1.226 50.962 52.037 0.252 0.000 0.837 168 A CB 1.071 20.182 19.000 0.185 0.000 1.139 168 A HN -0.128 nan 8.150 nan 0.000 0.509 169 P HA 0.331 nan 4.420 nan 0.000 0.278 169 P C -0.639 176.773 177.300 0.187 0.000 1.258 169 P CA -0.361 62.842 63.100 0.172 0.000 0.811 169 P CB 0.777 32.550 31.700 0.122 0.000 1.063 170 L N 1.527 122.787 121.223 0.062 0.000 2.331 170 L HA 0.248 4.588 4.340 -0.000 0.000 0.278 170 L C 0.807 177.890 176.870 0.354 0.000 1.106 170 L CA 0.126 55.022 54.840 0.093 0.000 0.824 170 L CB -0.012 41.966 42.059 -0.135 0.000 1.142 170 L HN 0.339 nan 8.230 nan 0.000 0.443 171 E N 3.722 124.178 120.200 0.427 0.000 2.185 171 E HA 0.301 4.651 4.350 -0.000 0.000 0.261 171 E C -1.043 175.769 176.600 0.354 0.000 0.879 171 E CA -0.912 55.700 56.400 0.354 0.000 0.756 171 E CB 2.555 32.379 29.700 0.206 0.000 1.152 171 E HN 0.285 nan 8.360 nan 0.000 0.416 172 L N 4.619 125.999 121.223 0.261 0.000 2.433 172 L HA 0.038 4.378 4.340 -0.000 0.000 0.275 172 L C 0.458 177.269 176.870 -0.098 0.000 1.128 172 L CA 0.403 55.141 54.840 -0.170 0.000 0.875 172 L CB 0.840 42.811 42.059 -0.146 0.000 1.171 172 L HN 0.623 nan 8.230 nan 0.000 0.463 173 V N 0.388 120.215 119.914 -0.145 0.000 3.455 173 V HA 0.457 4.577 4.120 -0.000 0.000 0.250 173 V C 0.656 176.693 176.094 -0.095 0.000 1.230 173 V CA 0.480 62.738 62.300 -0.069 0.000 1.105 173 V CB 0.017 31.830 31.823 -0.018 0.000 0.850 173 V HN 0.696 nan 8.190 nan 0.000 0.461 174 S N 1.130 116.741 115.700 -0.147 0.000 2.571 174 S HA 0.759 5.229 4.470 -0.000 0.000 0.284 174 S C -0.873 173.631 174.600 -0.159 0.000 1.128 174 S CA -0.551 57.567 58.200 -0.137 0.000 0.970 174 S CB 2.373 65.500 63.200 -0.122 0.000 1.039 174 S HN 0.544 nan 8.310 nan 0.000 0.485 175 R N 1.983 122.418 120.500 -0.107 0.000 2.275 175 R HA 0.542 4.882 4.340 -0.000 0.000 0.326 175 R C -0.286 175.986 176.300 -0.047 0.000 0.973 175 R CA -0.591 55.474 56.100 -0.059 0.000 0.854 175 R CB 0.111 30.421 30.300 0.017 0.000 1.156 175 R HN 0.513 nan 8.270 nan 0.000 0.487 176 V N 0.941 120.812 119.914 -0.073 0.000 3.078 176 V HA 0.445 4.565 4.120 -0.000 0.000 0.344 176 V C -0.121 175.962 176.094 -0.019 0.000 1.409 176 V CA 0.229 62.455 62.300 -0.124 0.000 1.146 176 V CB -0.502 31.237 31.823 -0.140 0.000 1.126 176 V HN 0.620 nan 8.190 nan 0.000 0.513 177 S N 0.011 115.749 115.700 0.063 0.000 2.625 177 S HA 0.512 4.982 4.470 -0.000 0.000 0.271 177 S C -0.729 173.947 174.600 0.127 0.000 1.161 177 S CA 0.210 58.463 58.200 0.088 0.000 0.820 177 S CB 2.117 65.353 63.200 0.060 0.000 1.137 177 S HN 0.454 nan 8.310 nan 0.000 0.470 178 D N 0.640 121.124 120.400 0.141 0.000 2.559 178 D HA 0.201 4.841 4.640 -0.000 0.000 0.234 178 D C -0.412 176.033 176.300 0.243 0.000 1.226 178 D CA -0.143 53.969 54.000 0.187 0.000 0.830 178 D CB 0.221 41.073 40.800 0.086 0.000 1.028 178 D HN 0.276 nan 8.370 nan 0.000 0.492 179 V N 1.085 121.126 119.914 0.210 0.000 2.293 179 V HA 0.216 4.336 4.120 -0.000 0.000 0.275 179 V C 0.684 176.717 176.094 -0.100 0.000 1.021 179 V CA -0.576 61.745 62.300 0.036 0.000 0.815 179 V CB 1.066 32.883 31.823 -0.011 0.000 1.025 179 V HN 0.064 nan 8.190 nan 0.000 0.448 180 T N 3.653 117.989 114.554 -0.363 0.000 2.856 180 T HA 0.138 4.488 4.350 -0.000 0.000 0.306 180 T C 1.456 175.911 174.700 -0.408 0.000 1.062 180 T CA -0.097 61.594 62.100 -0.681 0.000 1.083 180 T CB 1.559 70.008 68.868 -0.699 0.000 0.984 180 T HN 0.377 nan 8.240 nan 0.000 0.542 181 V N 2.563 122.217 119.914 -0.433 0.000 2.287 181 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 181 V C 2.692 178.645 176.094 -0.235 0.000 1.053 181 V CA 2.155 64.251 62.300 -0.339 0.000 1.027 181 V CB -0.755 30.839 31.823 -0.381 0.000 0.646 181 V HN 0.896 nan 8.190 nan 0.000 0.447 182 Q N 0.130 119.800 119.800 -0.216 0.000 2.077 182 Q HA -0.305 4.035 4.340 -0.000 0.000 0.206 182 Q C 2.210 178.129 176.000 -0.134 0.000 0.989 182 Q CA 2.518 58.241 55.803 -0.133 0.000 0.853 182 Q CB -0.185 28.479 28.738 -0.124 0.000 0.907 182 Q HN 0.750 nan 8.270 nan 0.000 0.418 183 E N 0.002 120.105 120.200 -0.162 0.000 2.077 183 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 183 E C 1.985 178.505 176.600 -0.133 0.000 0.989 183 E CA 0.928 57.252 56.400 -0.127 0.000 0.800 183 E CB -0.202 29.425 29.700 -0.122 0.000 0.746 183 E HN 0.524 nan 8.360 nan 0.000 0.452 184 A N 1.586 124.311 122.820 -0.157 0.000 1.908 184 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 184 A C 2.414 179.888 177.584 -0.185 0.000 1.181 184 A CA 1.783 53.744 52.037 -0.127 0.000 0.627 184 A CB -0.692 18.196 19.000 -0.187 0.000 0.818 184 A HN 0.300 nan 8.150 nan 0.000 0.445 185 A N -0.272 122.385 122.820 -0.271 0.000 1.933 185 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 185 A C 2.483 179.767 177.584 -0.499 0.000 1.175 185 A CA 2.063 53.840 52.037 -0.434 0.000 0.628 185 A CB -0.935 18.031 19.000 -0.057 0.000 0.814 185 A HN 1.055 nan 8.150 nan 0.000 0.444 186 A N -0.118 122.482 122.820 -0.367 0.000 1.930 186 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 186 A C 2.071 179.554 177.584 -0.169 0.000 1.175 186 A CA 1.380 53.210 52.037 -0.345 0.000 0.627 186 A CB -0.548 18.420 19.000 -0.054 0.000 0.815 186 A HN 0.495 nan 8.150 nan 0.000 0.443 187 I N -0.459 120.030 120.570 -0.136 0.000 2.394 187 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 187 I C 2.837 178.929 176.117 -0.042 0.000 1.136 187 I CA 0.984 62.261 61.300 -0.039 0.000 1.425 187 I CB -0.271 37.730 38.000 0.001 0.000 1.079 187 I HN 0.374 nan 8.210 nan 0.000 0.425 188 A N 0.138 122.769 122.820 -0.315 0.000 1.903 188 A HA -0.111 4.209 4.320 -0.000 0.000 0.213 188 A C 1.816 179.226 177.584 -0.290 0.000 1.185 188 A CA 0.899 52.598 52.037 -0.565 0.000 0.628 188 A CB -0.342 17.825 19.000 -1.389 0.000 0.830 188 A HN 0.542 nan 8.150 nan 0.000 0.446 189 W N -1.880 119.366 121.300 -0.089 0.000 2.865 189 W HA 0.285 4.945 4.660 -0.000 0.000 0.300 189 W C 1.487 178.147 176.519 0.235 0.000 1.096 189 W CA 0.290 57.623 57.345 -0.019 0.000 1.524 189 W CB -0.603 28.735 29.460 -0.202 0.000 0.991 189 W HN 0.618 nan 8.180 nan 0.000 0.571 190 H N -0.127 119.115 119.070 0.287 0.000 2.557 190 H HA 0.157 4.713 4.556 -0.000 0.000 0.281 190 H C 1.220 176.646 175.328 0.163 0.000 0.990 190 H CA 0.220 56.396 56.048 0.212 0.000 1.278 190 H CB 0.566 30.419 29.762 0.152 0.000 1.451 190 H HN -0.114 nan 8.280 nan 0.000 0.516 191 M N 1.491 121.234 119.600 0.239 0.000 2.444 191 M HA 0.502 4.982 4.480 -0.000 0.000 0.319 191 M C -2.576 173.819 176.300 0.158 0.000 1.183 191 M CA -2.192 53.200 55.300 0.153 0.000 1.032 191 M CB 1.183 33.824 32.600 0.070 0.000 1.569 191 M HN -0.241 nan 8.290 nan 0.000 0.468 192 P HA 0.165 nan 4.420 nan 0.000 0.274 192 P C -0.801 176.581 177.300 0.137 0.000 1.256 192 P CA -0.324 62.866 63.100 0.149 0.000 0.795 192 P CB 0.307 32.079 31.700 0.119 0.000 1.038 193 F N 1.401 121.402 119.950 0.085 0.000 2.548 193 F HA -0.046 4.481 4.527 -0.000 0.000 0.403 193 F C 0.495 176.227 175.800 -0.114 0.000 1.004 193 F CA 1.240 59.288 58.000 0.079 0.000 1.177 193 F CB -0.124 38.938 39.000 0.103 0.000 0.974 193 F HN 0.152 nan 8.300 nan 0.000 0.541 194 D N 5.242 125.003 120.400 -1.064 0.000 2.337 194 D HA 0.062 4.702 4.640 -0.000 0.000 0.238 194 D C 0.364 175.949 176.300 -1.191 0.000 1.331 194 D CA -0.366 53.154 54.000 -0.801 0.000 0.967 194 D CB 0.675 41.172 40.800 -0.505 0.000 1.382 194 D HN 0.680 nan 8.370 nan 0.000 0.549 195 D N 2.085 122.049 120.400 -0.727 0.000 2.172 195 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 195 D C 0.943 177.123 176.300 -0.200 0.000 0.999 195 D CA 1.570 55.368 54.000 -0.336 0.000 0.856 195 D CB 0.502 41.324 40.800 0.036 0.000 0.934 195 D HN 0.324 nan 8.370 nan 0.000 0.453 196 D N -0.722 119.566 120.400 -0.186 0.000 2.178 196 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 196 D C 2.034 178.297 176.300 -0.060 0.000 0.974 196 D CA 0.653 54.606 54.000 -0.079 0.000 0.841 196 D CB -0.078 40.676 40.800 -0.077 0.000 0.953 196 D HN 0.242 nan 8.370 nan 0.000 0.478 197 Q N -0.540 119.128 119.800 -0.220 0.000 2.123 197 Q HA -0.094 4.246 4.340 -0.000 0.000 0.199 197 Q C 1.918 177.884 176.000 -0.055 0.000 0.966 197 Q CA 0.809 56.512 55.803 -0.166 0.000 0.845 197 Q CB -0.332 28.265 28.738 -0.235 0.000 0.907 197 Q HN 0.465 nan 8.270 nan 0.000 0.439 198 Y N -0.217 120.024 120.300 -0.099 0.000 2.224 198 Y HA -0.189 4.361 4.550 -0.000 0.000 0.289 198 Y C 2.394 178.278 175.900 -0.027 0.000 1.146 198 Y CA 1.186 59.231 58.100 -0.092 0.000 1.182 198 Y CB -1.256 37.115 38.460 -0.148 0.000 0.983 198 Y HN 0.377 nan 8.280 nan 0.000 0.524 199 H N 0.349 119.459 119.070 0.068 0.000 2.353 199 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 199 H C 2.557 177.902 175.328 0.029 0.000 1.090 199 H CA 2.036 58.109 56.048 0.041 0.000 1.327 199 H CB -0.027 29.743 29.762 0.013 0.000 1.383 199 H HN 0.123 nan 8.280 nan 0.000 0.508 200 R N -0.390 120.125 120.500 0.025 0.000 2.081 200 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 200 R C 2.179 178.448 176.300 -0.052 0.000 1.131 200 R CA 1.410 57.496 56.100 -0.024 0.000 0.960 200 R CB -0.314 30.003 30.300 0.027 0.000 0.856 200 R HN 0.401 nan 8.270 nan 0.000 0.436 201 L N 1.100 122.319 121.223 -0.007 0.000 2.093 201 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 201 L C 1.919 178.784 176.870 -0.009 0.000 1.085 201 L CA 1.569 56.415 54.840 0.010 0.000 0.755 201 L CB -0.360 41.737 42.059 0.063 0.000 0.904 201 L HN 0.207 nan 8.230 nan 0.000 0.435 202 L N -1.070 120.132 121.223 -0.035 0.000 2.265 202 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 202 L C 2.136 178.949 176.870 -0.094 0.000 1.117 202 L CA 1.048 55.857 54.840 -0.051 0.000 0.782 202 L CB -0.446 41.579 42.059 -0.057 0.000 0.914 202 L HN 0.227 nan 8.230 nan 0.000 0.441 203 S N -0.315 115.291 115.700 -0.156 0.000 2.527 203 S HA 0.159 4.629 4.470 -0.000 0.000 0.222 203 S C 1.028 175.590 174.600 -0.063 0.000 0.985 203 S CA 0.168 58.286 58.200 -0.135 0.000 0.921 203 S CB -0.135 62.956 63.200 -0.180 0.000 0.772 203 S HN 0.352 nan 8.310 nan 0.000 0.529 204 A N 2.021 124.815 122.820 -0.044 0.000 2.491 204 A HA 0.625 4.945 4.320 -0.000 0.000 0.261 204 A C 0.621 178.193 177.584 -0.021 0.000 1.101 204 A CA -0.377 51.646 52.037 -0.023 0.000 0.772 204 A CB -0.178 18.808 19.000 -0.023 0.000 1.043 204 A HN 0.440 nan 8.150 nan 0.000 0.501 205 A N 2.209 125.018 122.820 -0.018 0.000 2.498 205 A HA 0.487 4.807 4.320 -0.000 0.000 0.239 205 A C 1.652 179.227 177.584 -0.014 0.000 1.068 205 A CA 0.694 52.721 52.037 -0.018 0.000 0.766 205 A CB -0.467 18.518 19.000 -0.025 0.000 1.003 205 A HN 2.729 nan 8.150 nan 0.000 0.497 206 G N 0.273 109.071 108.800 -0.004 0.000 2.179 206 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.260 206 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.260 206 G C 0.228 175.126 174.900 -0.003 0.000 0.977 206 G CA 0.301 45.404 45.100 0.005 0.000 0.641 206 G HN 1.522 nan 8.290 nan 0.000 0.533 207 L N 2.723 123.941 121.223 -0.008 0.000 2.615 207 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 207 L C 1.414 178.301 176.870 0.029 0.000 1.237 207 L CA 0.558 55.396 54.840 -0.003 0.000 0.905 207 L CB 0.274 42.350 42.059 0.029 0.000 1.149 207 L HN 0.829 nan 8.230 nan 0.000 0.499 208 S N 3.907 119.619 115.700 0.020 0.000 2.576 208 S HA 0.069 4.539 4.470 -0.000 0.000 0.272 208 S C 1.070 175.746 174.600 0.125 0.000 1.352 208 S CA -0.079 58.163 58.200 0.070 0.000 1.021 208 S CB 0.458 63.703 63.200 0.075 0.000 0.887 208 S HN 0.710 nan 8.310 nan 0.000 0.542 209 K N 1.079 121.545 120.400 0.111 0.000 2.097 209 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 209 K C 2.603 179.277 176.600 0.125 0.000 1.049 209 K CA 1.495 57.843 56.287 0.102 0.000 0.933 209 K CB -0.404 32.143 32.500 0.079 0.000 0.717 209 K HN 0.830 nan 8.250 nan 0.000 0.442 210 S N -0.195 115.606 115.700 0.169 0.000 2.402 210 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 210 S C 1.662 176.374 174.600 0.186 0.000 1.021 210 S CA 0.483 58.786 58.200 0.171 0.000 0.974 210 S CB -0.366 62.959 63.200 0.207 0.000 0.800 210 S HN 0.381 nan 8.310 nan 0.000 0.484 211 W N 2.307 123.607 121.300 0.000 0.000 2.576 211 W HA 0.154 4.814 4.660 -0.000 0.000 0.270 211 W C 3.110 179.603 176.519 -0.044 0.000 1.255 211 W CA 1.011 58.337 57.345 -0.033 0.000 1.314 211 W CB -0.953 28.476 29.460 -0.052 0.000 1.101 211 W HN 0.535 nan 8.180 nan 0.000 0.595 212 T N -0.852 113.803 114.554 0.167 0.000 2.904 212 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 212 T C 2.001 176.720 174.700 0.030 0.000 1.059 212 T CA 1.281 63.428 62.100 0.078 0.000 1.137 212 T CB -0.081 68.825 68.868 0.064 0.000 0.879 212 T HN 0.137 nan 8.240 nan 0.000 0.467 213 R N 0.323 120.843 120.500 0.033 0.000 2.070 213 R HA -0.089 4.251 4.340 -0.000 0.000 0.233 213 R C 2.447 178.725 176.300 -0.037 0.000 1.137 213 R CA 2.049 58.154 56.100 0.008 0.000 0.945 213 R CB -0.933 29.380 30.300 0.022 0.000 0.845 213 R HN 0.408 nan 8.270 nan 0.000 0.430 214 T N 1.418 115.924 114.554 -0.081 0.000 2.684 214 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 214 T C 1.828 176.408 174.700 -0.201 0.000 1.036 214 T CA 1.622 63.627 62.100 -0.158 0.000 1.148 214 T CB -0.071 68.621 68.868 -0.294 0.000 0.863 214 T HN 0.182 nan 8.240 nan 0.000 0.436 215 M N 0.897 120.371 119.600 -0.211 0.000 2.175 215 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 215 M C 2.382 178.593 176.300 -0.148 0.000 1.063 215 M CA 1.315 56.456 55.300 -0.265 0.000 1.119 215 M CB -1.224 31.279 32.600 -0.162 0.000 1.377 215 M HN 0.194 nan 8.290 nan 0.000 0.415 216 Q N 1.044 120.808 119.800 -0.059 0.000 2.119 216 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 216 Q C 1.754 177.753 176.000 -0.001 0.000 0.972 216 Q CA 1.751 57.551 55.803 -0.005 0.000 0.847 216 Q CB -0.096 28.650 28.738 0.013 0.000 0.903 216 Q HN 0.439 nan 8.270 nan 0.000 0.433 217 K N -0.563 119.820 120.400 -0.028 0.000 2.217 217 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 217 K C 2.162 178.767 176.600 0.008 0.000 1.051 217 K CA 0.882 57.164 56.287 -0.008 0.000 0.952 217 K CB 0.016 32.507 32.500 -0.016 0.000 0.736 217 K HN 0.148 nan 8.250 nan 0.000 0.453 218 R N 0.636 121.107 120.500 -0.048 0.000 2.075 218 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 218 R C 2.292 178.746 176.300 0.257 0.000 1.126 218 R CA 1.226 57.342 56.100 0.027 0.000 0.963 218 R CB -0.157 29.935 30.300 -0.347 0.000 0.858 218 R HN 0.155 nan 8.270 nan 0.000 0.435 219 R N 0.221 120.831 120.500 0.183 0.000 2.081 219 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 219 R C 2.069 178.499 176.300 0.216 0.000 1.131 219 R CA 1.076 57.343 56.100 0.278 0.000 0.960 219 R CB -0.318 30.097 30.300 0.192 0.000 0.856 219 R HN 0.083 nan 8.270 nan 0.000 0.436 220 L N 0.505 121.805 121.223 0.129 0.000 2.072 220 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 220 L C 2.536 179.444 176.870 0.064 0.000 1.079 220 L CA 1.877 56.767 54.840 0.084 0.000 0.752 220 L CB -0.855 41.236 42.059 0.054 0.000 0.906 220 L HN 0.211 nan 8.230 nan 0.000 0.436 221 S N -1.324 114.413 115.700 0.062 0.000 2.446 221 S HA 0.149 4.619 4.470 -0.000 0.000 0.225 221 S C 1.624 176.207 174.600 -0.029 0.000 1.016 221 S CA 0.509 58.719 58.200 0.017 0.000 0.943 221 S CB -0.191 63.017 63.200 0.013 0.000 0.786 221 S HN 0.496 nan 8.310 nan 0.000 0.508 222 G N 0.583 109.380 108.800 -0.005 0.000 2.137 222 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.237 222 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.237 222 G C -0.165 174.390 174.900 -0.575 0.000 1.002 222 G CA 0.369 45.258 45.100 -0.351 0.000 0.702 222 G HN 0.670 nan 8.290 nan 0.000 0.515 223 K N -0.862 119.472 120.400 -0.109 0.000 2.508 223 K HA 0.669 4.989 4.320 -0.000 0.000 0.260 223 K C -0.032 176.668 176.600 0.168 0.000 0.949 223 K CA -0.958 55.318 56.287 -0.017 0.000 0.834 223 K CB 1.872 34.339 32.500 -0.056 0.000 1.365 223 K HN 0.124 nan 8.250 nan 0.000 0.437 224 I N 3.433 124.098 120.570 0.159 0.000 2.342 224 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 224 I C 0.901 176.984 176.117 -0.057 0.000 1.010 224 I CA -0.578 60.774 61.300 0.087 0.000 1.308 224 I CB 0.824 38.879 38.000 0.093 0.000 1.400 224 I HN 0.639 nan 8.210 nan 0.000 0.488 225 E N 5.228 125.397 120.200 -0.052 0.000 2.410 225 E HA -0.014 4.336 4.350 -0.000 0.000 0.255 225 E C -0.730 175.739 176.600 -0.218 0.000 1.194 225 E CA -0.496 55.861 56.400 -0.072 0.000 0.955 225 E CB 0.621 30.326 29.700 0.008 0.000 0.988 225 E HN 0.583 nan 8.360 nan 0.000 0.461 226 D N -0.442 119.869 120.400 -0.149 0.000 2.414 226 D HA 0.028 4.668 4.640 -0.000 0.000 0.242 226 D C -0.335 175.976 176.300 0.017 0.000 1.129 226 D CA -0.145 53.750 54.000 -0.176 0.000 0.885 226 D CB 0.202 40.957 40.800 -0.074 0.000 1.198 226 D HN 0.322 nan 8.370 nan 0.000 0.437 227 F N 0.954 120.922 119.950 0.030 0.000 2.740 227 F HA 0.082 4.609 4.527 -0.000 0.000 0.304 227 F C 2.562 178.372 175.800 0.015 0.000 1.098 227 F CA 0.259 58.281 58.000 0.036 0.000 1.258 227 F CB -1.221 37.802 39.000 0.039 0.000 1.061 227 F HN 0.483 nan 8.300 nan 0.000 0.598 228 S N 1.267 117.044 115.700 0.130 0.000 2.368 228 S HA -0.331 4.139 4.470 -0.000 0.000 0.226 228 S C 2.265 176.858 174.600 -0.011 0.000 1.044 228 S CA 1.796 60.010 58.200 0.023 0.000 1.062 228 S CB -0.725 62.429 63.200 -0.075 0.000 0.931 228 S HN 0.396 nan 8.310 nan 0.000 0.440 229 R N 1.018 121.507 120.500 -0.017 0.000 2.091 229 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 229 R C 2.842 179.278 176.300 0.227 0.000 1.136 229 R CA 1.742 57.852 56.100 0.016 0.000 0.959 229 R CB -0.270 30.056 30.300 0.043 0.000 0.856 229 R HN 0.657 nan 8.270 nan 0.000 0.437 230 R N -0.170 120.464 120.500 0.224 0.000 2.062 230 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 230 R C 1.848 178.340 176.300 0.320 0.000 1.128 230 R CA 1.052 57.316 56.100 0.274 0.000 0.960 230 R CB -0.112 30.307 30.300 0.198 0.000 0.855 230 R HN 0.118 nan 8.270 nan 0.000 0.432 231 L N 0.077 121.441 121.223 0.235 0.000 2.072 231 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 231 L C 0.733 177.807 176.870 0.341 0.000 1.079 231 L CA 1.188 56.160 54.840 0.220 0.000 0.752 231 L CB -1.137 41.006 42.059 0.139 0.000 0.906 231 L HN 0.479 nan 8.230 nan 0.000 0.436 232 W N 1.245 122.552 121.300 0.013 0.000 5.963 232 W HA -0.114 4.546 4.660 -0.000 0.000 0.400 232 W C 0.420 176.948 176.519 0.015 0.000 1.530 232 W CA 1.046 58.350 57.345 -0.068 0.000 1.004 232 W CB -1.225 28.058 29.460 -0.296 0.000 2.706 232 W HN 0.313 nan 8.180 nan 0.000 1.495 233 G N 0.000 108.895 108.800 0.158 0.000 5.446 233 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 233 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 233 G CA 0.000 45.184 45.100 0.141 0.000 0.502 233 G HN 0.000 nan 8.290 nan 0.000 0.925