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 1vpn_1_D DATA FIRST_RESID 32 DATA SEQUENCE GGMEVLDLVT GPDSVTEIEA FLNPRMGQPP TPESLTEGGQ YYGWSRGINL DATA SEQUENCE ATSDTEDSPG NNTLPTWSMA KLQLPMLNED LTCDTLQMWE AVSVKTEVVG DATA SEQUENCE SGSLLDVHGF NKPTDTVNTK GISTPVEGSQ YHVFAVGGEP LDLQGLVTDA DATA SEQUENCE RTKYKEEGVV TIKTITKKDM VNKDQVLNPI SKAKLDKDGM YPVEIWHPDP DATA SEQUENCE AKNENTRYFG NYTGGTTTPP VLQFTNTLTT VLLDENGVGP LCKGEGLYLS DATA SEQUENCE CVDIMGWRVT RNYDVHHWRG LPRYFKITLR KRWVK 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 32 G C 0.000 174.906 174.900 0.010 0.000 0.946 32 G CA 0.000 45.106 45.100 0.010 0.000 0.502 33 G N 0.784 109.590 108.800 0.010 0.000 2.343 33 G HA2 0.449 4.410 3.960 0.000 0.000 0.254 33 G HA3 0.449 4.410 3.960 0.000 0.000 0.254 33 G C 0.479 175.388 174.900 0.014 0.000 1.277 33 G CA -0.246 44.859 45.100 0.009 0.000 0.909 33 G HN 0.219 nan 8.290 nan 0.000 0.502 34 M N 2.310 121.917 119.600 0.012 0.000 3.759 34 M HA 0.104 4.584 4.480 0.000 0.000 0.190 34 M C 0.707 177.018 176.300 0.018 0.000 1.478 34 M CA 0.000 55.310 55.300 0.016 0.000 1.691 34 M CB -1.047 31.560 32.600 0.012 0.000 1.113 34 M HN 0.618 nan 8.290 nan 0.000 0.542 35 E N 1.126 121.339 120.200 0.021 0.000 2.130 35 E HA 0.309 4.659 4.350 0.000 0.000 0.284 35 E C -0.957 175.664 176.600 0.034 0.000 1.018 35 E CA -0.352 56.061 56.400 0.022 0.000 0.817 35 E CB 1.164 30.874 29.700 0.017 0.000 1.078 35 E HN 0.147 nan 8.360 nan 0.000 0.396 36 V N 6.555 126.489 119.914 0.035 0.000 2.530 36 V HA 0.166 4.286 4.120 0.000 0.000 0.282 36 V C 0.739 176.867 176.094 0.057 0.000 1.048 36 V CA -0.021 62.308 62.300 0.048 0.000 0.997 36 V CB 0.738 32.585 31.823 0.040 0.000 0.987 36 V HN 0.698 nan 8.190 nan 0.000 0.477 37 L N 2.185 123.462 121.223 0.091 0.000 2.790 37 L HA 0.604 4.944 4.340 0.000 0.000 0.219 37 L C 0.033 176.981 176.870 0.129 0.000 2.006 37 L CA -0.995 53.903 54.840 0.097 0.000 2.500 37 L CB 0.417 42.539 42.059 0.104 0.000 2.732 37 L HN 0.422 nan 8.230 nan 0.000 0.605 38 D N 0.498 121.004 120.400 0.178 0.000 2.377 38 D HA 0.364 5.004 4.640 0.000 0.000 0.245 38 D C -0.370 176.102 176.300 0.287 0.000 1.196 38 D CA -0.094 54.032 54.000 0.211 0.000 0.962 38 D CB 0.683 41.599 40.800 0.193 0.000 1.127 38 D HN 0.115 nan 8.370 nan 0.000 0.471 39 L N 0.780 122.108 121.223 0.175 0.000 2.349 39 L HA 0.214 4.554 4.340 0.000 0.000 0.275 39 L C 0.046 176.958 176.870 0.069 0.000 1.115 39 L CA -0.843 54.039 54.840 0.070 0.000 0.820 39 L CB 0.909 42.995 42.059 0.045 0.000 1.135 39 L HN -0.009 nan 8.230 nan 0.000 0.445 40 V N 2.113 121.910 119.914 -0.195 0.000 2.637 40 V HA 0.184 4.304 4.120 0.000 0.000 0.296 40 V C 0.711 176.755 176.094 -0.083 0.000 1.046 40 V CA -0.205 61.923 62.300 -0.286 0.000 1.066 40 V CB 1.133 32.528 31.823 -0.714 0.000 0.968 40 V HN 0.961 nan 8.190 nan 0.000 0.483 41 T N 1.272 115.842 114.554 0.025 0.000 2.940 41 T HA 0.918 5.268 4.350 0.000 0.000 0.288 41 T C 0.107 174.816 174.700 0.015 0.000 1.045 41 T CA -0.036 62.079 62.100 0.026 0.000 1.018 41 T CB 1.845 70.750 68.868 0.061 0.000 1.151 41 T HN 1.808 nan 8.240 nan 0.000 0.529 42 G N 0.817 109.626 108.800 0.015 0.000 2.498 42 G HA2 0.154 4.114 3.960 0.000 0.000 0.651 42 G HA3 0.154 4.114 3.960 0.000 0.000 0.651 42 G C -3.112 171.791 174.900 0.006 0.000 1.284 42 G CA -0.994 44.115 45.100 0.014 0.000 0.950 42 G HN 0.849 nan 8.290 nan 0.000 0.511 43 P HA 0.317 nan 4.420 nan 0.000 0.264 43 P C -0.273 177.034 177.300 0.011 0.000 1.193 43 P CA 1.007 64.115 63.100 0.013 0.000 0.763 43 P CB 0.257 31.965 31.700 0.014 0.000 0.810 44 D N 0.925 121.345 120.400 0.032 0.000 2.870 44 D HA -0.147 4.493 4.640 0.000 0.000 0.228 44 D C 0.690 177.031 176.300 0.068 0.000 1.147 44 D CA 1.450 55.489 54.000 0.065 0.000 0.757 44 D CB -1.653 39.188 40.800 0.068 0.000 1.091 44 D HN 0.522 nan 8.370 nan 0.000 0.429 45 S N -2.058 113.657 115.700 0.025 0.000 2.496 45 S HA 0.228 4.698 4.470 0.000 0.000 0.224 45 S C 0.856 175.506 174.600 0.084 0.000 0.996 45 S CA 0.021 58.197 58.200 -0.041 0.000 0.927 45 S CB 0.924 64.079 63.200 -0.074 0.000 0.774 45 S HN 0.170 nan 8.310 nan 0.000 0.524 46 V N 0.632 120.644 119.914 0.163 0.000 2.823 46 V HA 0.787 4.907 4.120 0.000 0.000 0.312 46 V C -0.254 175.952 176.094 0.187 0.000 1.072 46 V CA -0.427 61.998 62.300 0.207 0.000 0.937 46 V CB 1.834 33.721 31.823 0.107 0.000 1.013 46 V HN 0.367 nan 8.190 nan 0.000 0.430 47 T N 2.346 116.968 114.554 0.113 0.000 2.821 47 T HA 0.499 4.849 4.350 0.000 0.000 0.306 47 T C -1.698 172.946 174.700 -0.093 0.000 1.313 47 T CA -0.461 61.620 62.100 -0.031 0.000 1.012 47 T CB 2.109 70.881 68.868 -0.160 0.000 1.298 47 T HN 0.768 nan 8.240 nan 0.000 0.502 48 E N 1.596 121.741 120.200 -0.093 0.000 2.238 48 E HA 0.578 4.928 4.350 0.000 0.000 0.267 48 E C -1.067 175.464 176.600 -0.116 0.000 0.887 48 E CA -0.938 55.412 56.400 -0.083 0.000 0.769 48 E CB 1.852 31.534 29.700 -0.030 0.000 1.187 48 E HN 0.339 nan 8.360 nan 0.000 0.416 49 I N 2.585 123.082 120.570 -0.122 0.000 2.466 49 I HA 0.266 4.436 4.170 0.000 0.000 0.289 49 I C -0.422 175.630 176.117 -0.109 0.000 1.026 49 I CA -0.366 60.853 61.300 -0.136 0.000 1.078 49 I CB 1.821 39.704 38.000 -0.194 0.000 1.249 49 I HN 0.555 nan 8.210 nan 0.000 0.429 50 E N 4.254 124.406 120.200 -0.080 0.000 2.244 50 E HA 0.874 5.224 4.350 0.000 0.000 0.266 50 E C -1.002 175.558 176.600 -0.066 0.000 0.914 50 E CA -0.854 55.497 56.400 -0.081 0.000 0.794 50 E CB 3.026 32.769 29.700 0.071 0.000 1.210 50 E HN 0.691 nan 8.360 nan 0.000 0.414 51 A N 1.594 124.365 122.820 -0.081 0.000 2.590 51 A HA 0.546 4.866 4.320 0.000 0.000 0.294 51 A C -1.876 175.791 177.584 0.139 0.000 1.046 51 A CA -0.905 51.114 52.037 -0.031 0.000 0.684 51 A CB 0.641 19.534 19.000 -0.178 0.000 1.279 51 A HN 0.552 nan 8.150 nan 0.000 0.415 52 F N -0.170 119.850 119.950 0.118 0.000 2.540 52 F HA 0.876 5.403 4.527 -0.000 0.000 0.317 52 F C -1.486 174.405 175.800 0.152 0.000 1.104 52 F CA -1.385 56.736 58.000 0.201 0.000 0.913 52 F CB 1.286 40.412 39.000 0.210 0.000 1.170 52 F HN 0.269 nan 8.300 nan 0.000 0.450 53 L N 4.333 125.732 121.223 0.294 0.000 2.319 53 L HA 0.403 4.743 4.340 0.000 0.000 0.281 53 L C -0.300 176.721 176.870 0.252 0.000 1.005 53 L CA -0.503 54.441 54.840 0.173 0.000 0.828 53 L CB 1.146 43.328 42.059 0.205 0.000 1.227 53 L HN 0.621 nan 8.230 nan 0.000 0.415 54 N N 4.530 123.368 118.700 0.230 0.000 2.503 54 N HA 0.295 5.035 4.740 0.000 0.000 0.267 54 N C -2.328 173.259 175.510 0.128 0.000 1.214 54 N CA -1.081 52.087 53.050 0.197 0.000 0.959 54 N CB 0.784 39.407 38.487 0.228 0.000 1.142 54 N HN 0.329 nan 8.380 nan 0.000 0.455 55 P HA 0.159 nan 4.420 nan 0.000 0.272 55 P C -0.594 176.754 177.300 0.080 0.000 1.230 55 P CA -0.188 62.933 63.100 0.035 0.000 0.788 55 P CB 0.823 32.493 31.700 -0.049 0.000 0.949 56 R N 2.691 123.240 120.500 0.082 0.000 2.651 56 R HA 0.285 4.625 4.340 0.000 0.000 0.282 56 R C 0.857 177.207 176.300 0.083 0.000 1.565 56 R CA -0.587 55.588 56.100 0.124 0.000 1.661 56 R CB 0.405 30.786 30.300 0.135 0.000 1.189 56 R HN 0.464 nan 8.270 nan 0.000 0.621 57 M N -0.881 118.781 119.600 0.103 0.000 2.558 57 M HA 0.146 4.626 4.480 0.000 0.000 0.255 57 M C 1.141 177.549 176.300 0.180 0.000 1.113 57 M CA 0.929 56.292 55.300 0.106 0.000 1.097 57 M CB 0.053 32.750 32.600 0.162 0.000 1.426 57 M HN 0.638 nan 8.290 nan 0.000 0.488 58 G N -0.573 108.350 108.800 0.204 0.000 4.220 58 G HA2 -0.135 3.825 3.960 0.000 0.000 0.197 58 G HA3 -0.135 3.825 3.960 0.000 0.000 0.197 58 G C 0.055 175.082 174.900 0.211 0.000 1.518 58 G CA -0.524 44.698 45.100 0.204 0.000 0.955 58 G HN 0.365 nan 8.290 nan 0.000 0.353 59 Q N 3.245 123.211 119.800 0.277 0.000 2.286 59 Q HA 0.570 4.910 4.340 0.000 0.000 0.267 59 Q C -2.325 173.835 176.000 0.266 0.000 1.028 59 Q CA -1.461 54.504 55.803 0.270 0.000 0.901 59 Q CB 1.099 30.061 28.738 0.374 0.000 1.183 59 Q HN 0.306 nan 8.270 nan 0.000 0.392 60 P HA 0.103 nan 4.420 nan 0.000 0.273 60 P C -2.174 175.016 177.300 -0.184 0.000 1.250 60 P CA -1.071 62.058 63.100 0.048 0.000 0.793 60 P CB 0.362 32.077 31.700 0.025 0.000 1.011 61 P HA -0.089 nan 4.420 nan 0.000 0.219 61 P C 0.206 177.207 177.300 -0.498 0.000 1.146 61 P CA 1.582 64.087 63.100 -0.991 0.000 0.808 61 P CB -0.142 31.249 31.700 -0.516 0.000 0.779 62 T N -4.694 109.728 114.554 -0.220 0.000 2.908 62 T HA 0.547 4.897 4.350 0.000 0.000 0.290 62 T C -2.859 171.820 174.700 -0.035 0.000 1.034 62 T CA -2.576 59.465 62.100 -0.100 0.000 1.010 62 T CB 1.481 70.314 68.868 -0.058 0.000 1.068 62 T HN -0.213 nan 8.240 nan 0.000 0.481 63 P HA 0.214 nan 4.420 nan 0.000 0.269 63 P C 0.170 177.472 177.300 0.003 0.000 1.209 63 P CA -0.137 62.967 63.100 0.007 0.000 0.776 63 P CB 1.035 32.753 31.700 0.031 0.000 0.876 64 E N 0.158 120.360 120.200 0.002 0.000 2.299 64 E HA -0.030 4.320 4.350 0.000 0.000 0.193 64 E C 0.868 177.491 176.600 0.038 0.000 0.998 64 E CA 0.196 56.605 56.400 0.015 0.000 0.851 64 E CB -0.012 29.696 29.700 0.014 0.000 0.795 64 E HN 0.422 nan 8.360 nan 0.000 0.492 65 S N 0.882 116.601 115.700 0.033 0.000 2.563 65 S HA -0.043 4.427 4.470 0.000 0.000 0.294 65 S C 0.921 175.543 174.600 0.036 0.000 1.279 65 S CA -0.250 57.969 58.200 0.032 0.000 1.069 65 S CB 0.324 63.542 63.200 0.029 0.000 0.828 65 S HN 0.210 nan 8.310 nan 0.000 0.497 66 L N 4.345 125.582 121.223 0.022 0.000 2.650 66 L HA 0.060 4.400 4.340 0.000 0.000 0.235 66 L C 1.908 178.767 176.870 -0.018 0.000 1.149 66 L CA 0.839 55.679 54.840 0.001 0.000 0.887 66 L CB -0.749 41.306 42.059 -0.007 0.000 1.021 66 L HN 0.913 nan 8.230 nan 0.000 0.441 67 T N -6.709 107.849 114.554 0.006 0.000 3.016 67 T HA 0.137 4.487 4.350 0.000 0.000 0.271 67 T C 1.117 175.842 174.700 0.042 0.000 0.968 67 T CA -0.300 61.806 62.100 0.009 0.000 0.891 67 T CB 0.317 69.187 68.868 0.004 0.000 1.149 67 T HN 0.205 nan 8.240 nan 0.000 0.524 68 E N 0.637 120.871 120.200 0.057 0.000 2.498 68 E HA 0.449 4.799 4.350 0.000 0.000 0.203 68 E C 1.393 178.065 176.600 0.121 0.000 1.013 68 E CA 0.235 56.681 56.400 0.075 0.000 0.927 68 E CB 0.659 30.392 29.700 0.055 0.000 1.012 68 E HN 0.626 nan 8.360 nan 0.000 0.482 69 G N 0.191 109.091 108.800 0.166 0.000 2.624 69 G HA2 -0.206 3.754 3.960 0.000 0.000 0.190 69 G HA3 -0.206 3.754 3.960 0.000 0.000 0.190 69 G C 1.130 176.204 174.900 0.289 0.000 1.008 69 G CA -0.223 45.054 45.100 0.296 0.000 0.731 69 G HN 0.346 nan 8.290 nan 0.000 0.478 70 G N 1.227 110.122 108.800 0.158 0.000 2.470 70 G HA2 -0.039 3.921 3.960 0.000 0.000 0.220 70 G HA3 -0.039 3.921 3.960 0.000 0.000 0.220 70 G C 1.651 176.647 174.900 0.159 0.000 1.121 70 G CA 1.773 46.963 45.100 0.150 0.000 0.766 70 G HN 0.808 nan 8.290 nan 0.000 0.553 71 Q N -0.089 119.724 119.800 0.021 0.000 2.437 71 Q HA -0.098 4.242 4.340 0.000 0.000 0.210 71 Q C 1.092 176.971 176.000 -0.202 0.000 0.972 71 Q CA 0.880 56.598 55.803 -0.142 0.000 0.903 71 Q CB -0.468 28.072 28.738 -0.330 0.000 0.967 71 Q HN 0.608 nan 8.270 nan 0.000 0.486 72 Y N -0.644 119.749 120.300 0.156 0.000 2.457 72 Y HA 0.151 4.701 4.550 -0.000 0.000 0.263 72 Y C 0.253 176.441 175.900 0.480 0.000 1.164 72 Y CA -0.965 57.271 58.100 0.227 0.000 1.274 72 Y CB 0.052 38.631 38.460 0.199 0.000 1.097 72 Y HN 0.030 nan 8.280 nan 0.000 0.523 73 Y N 1.700 122.228 120.300 0.380 0.000 2.650 73 Y HA 0.369 4.919 4.550 0.000 0.000 0.331 73 Y C 1.192 177.292 175.900 0.335 0.000 1.165 73 Y CA 0.477 58.764 58.100 0.310 0.000 1.473 73 Y CB 0.297 38.878 38.460 0.202 0.000 1.224 73 Y HN 0.387 nan 8.280 nan 0.000 0.533 74 G N 3.156 111.969 108.800 0.022 0.000 2.201 74 G HA2 -0.251 3.709 3.960 0.000 0.000 0.212 74 G HA3 -0.251 3.709 3.960 0.000 0.000 0.212 74 G C -0.531 174.221 174.900 -0.246 0.000 0.994 74 G CA -0.129 44.810 45.100 -0.268 0.000 0.644 74 G HN 0.577 nan 8.290 nan 0.000 0.508 75 W N 0.637 122.051 121.300 0.189 0.000 3.017 75 W HA 0.754 5.414 4.660 0.000 0.000 0.341 75 W C 0.606 177.332 176.519 0.346 0.000 1.180 75 W CA -0.271 57.243 57.345 0.282 0.000 1.097 75 W CB 0.796 30.443 29.460 0.313 0.000 1.468 75 W HN 0.527 nan 8.180 nan 0.000 0.584 76 S N 0.876 116.991 115.700 0.692 0.000 2.713 76 S HA 0.689 5.159 4.470 0.000 0.000 0.283 76 S C 0.051 174.954 174.600 0.505 0.000 1.161 76 S CA -0.872 57.649 58.200 0.536 0.000 0.999 76 S CB 1.222 64.804 63.200 0.636 0.000 1.039 76 S HN 0.329 nan 8.310 nan 0.000 0.548 77 R N 0.154 120.813 120.500 0.266 0.000 2.541 77 R HA 0.456 4.796 4.340 0.000 0.000 0.263 77 R C 0.918 177.165 176.300 -0.089 0.000 1.112 77 R CA -0.246 55.891 56.100 0.062 0.000 1.170 77 R CB -0.382 29.885 30.300 -0.055 0.000 1.167 77 R HN 0.961 nan 8.270 nan 0.000 0.582 78 G N 1.281 109.899 108.800 -0.304 0.000 2.202 78 G HA2 0.023 3.983 3.960 0.000 0.000 0.251 78 G HA3 0.023 3.983 3.960 0.000 0.000 0.251 78 G C 0.399 175.172 174.900 -0.211 0.000 1.219 78 G CA -0.251 44.566 45.100 -0.472 0.000 0.943 78 G HN 0.429 nan 8.290 nan 0.000 0.465 79 I N 3.050 123.493 120.570 -0.212 0.000 2.587 79 I HA -0.026 4.144 4.170 0.000 0.000 0.284 79 I C 0.564 176.614 176.117 -0.112 0.000 1.134 79 I CA -0.193 61.040 61.300 -0.112 0.000 1.410 79 I CB 0.176 38.065 38.000 -0.187 0.000 1.392 79 I HN 0.586 nan 8.210 nan 0.000 0.545 80 N N 8.433 127.095 118.700 -0.063 0.000 2.438 80 N HA 0.380 5.120 4.740 0.000 0.000 0.282 80 N C -0.952 174.514 175.510 -0.073 0.000 1.037 80 N CA -0.622 52.388 53.050 -0.067 0.000 0.942 80 N CB 1.873 40.334 38.487 -0.044 0.000 1.136 80 N HN 0.446 nan 8.380 nan 0.000 0.481 81 L N 1.022 122.189 121.223 -0.093 0.000 2.399 81 L HA 0.468 4.808 4.340 0.000 0.000 0.266 81 L C 1.133 177.955 176.870 -0.081 0.000 1.114 81 L CA -1.133 53.650 54.840 -0.096 0.000 0.804 81 L CB 0.883 42.873 42.059 -0.115 0.000 1.146 81 L HN 0.616 nan 8.230 nan 0.000 0.451 82 A N 0.634 123.407 122.820 -0.078 0.000 2.483 82 A HA 0.244 4.564 4.320 0.000 0.000 0.238 82 A C 1.070 178.612 177.584 -0.070 0.000 1.070 82 A CA 0.292 52.285 52.037 -0.073 0.000 0.770 82 A CB 0.151 19.107 19.000 -0.073 0.000 1.008 82 A HN 0.899 nan 8.150 nan 0.000 0.497 83 T N -1.655 112.861 114.554 -0.063 0.000 3.065 83 T HA 0.369 4.719 4.350 0.000 0.000 0.252 83 T C 0.558 175.226 174.700 -0.053 0.000 1.099 83 T CA 0.679 62.744 62.100 -0.059 0.000 1.063 83 T CB -0.591 68.244 68.868 -0.054 0.000 0.948 83 T HN 1.799 nan 8.240 nan 0.000 0.506 84 S N -0.190 115.479 115.700 -0.052 0.000 2.636 84 S HA 0.327 4.797 4.470 0.000 0.000 0.266 84 S C -0.141 174.431 174.600 -0.047 0.000 1.147 84 S CA -0.225 57.947 58.200 -0.046 0.000 0.815 84 S CB 0.943 64.119 63.200 -0.040 0.000 1.119 84 S HN -0.001 nan 8.310 nan 0.000 0.470 85 D N 0.501 120.876 120.400 -0.041 0.000 2.310 85 D HA -0.010 4.630 4.640 0.000 0.000 0.212 85 D C 1.462 177.737 176.300 -0.042 0.000 0.965 85 D CA 1.960 55.936 54.000 -0.040 0.000 0.879 85 D CB 0.049 40.829 40.800 -0.033 0.000 0.921 85 D HN 0.715 nan 8.370 nan 0.000 0.510 86 T N -3.766 110.763 114.554 -0.042 0.000 3.084 86 T HA 0.229 4.579 4.350 0.000 0.000 0.270 86 T C 0.205 174.876 174.700 -0.049 0.000 1.008 86 T CA -0.508 61.567 62.100 -0.042 0.000 0.900 86 T CB 0.399 69.247 68.868 -0.034 0.000 1.084 86 T HN -0.144 nan 8.240 nan 0.000 0.538 87 E N 2.256 122.424 120.200 -0.054 0.000 2.675 87 E HA 0.347 4.697 4.350 0.000 0.000 0.236 87 E C -1.592 174.965 176.600 -0.072 0.000 1.059 87 E CA -0.213 56.152 56.400 -0.059 0.000 0.775 87 E CB 1.279 30.950 29.700 -0.049 0.000 1.356 87 E HN 0.367 nan 8.360 nan 0.000 0.403 88 D N 0.924 121.268 120.400 -0.093 0.000 2.440 88 D HA 0.161 4.801 4.640 0.000 0.000 0.252 88 D C -1.197 175.013 176.300 -0.151 0.000 1.180 88 D CA -0.345 53.586 54.000 -0.116 0.000 0.894 88 D CB 0.909 41.631 40.800 -0.130 0.000 1.111 88 D HN 0.002 nan 8.370 nan 0.000 0.544 89 S N 4.920 120.551 115.700 -0.114 0.000 2.395 89 S HA 0.434 4.904 4.470 0.000 0.000 0.207 89 S C -2.664 171.898 174.600 -0.063 0.000 1.454 89 S CA -1.170 56.967 58.200 -0.105 0.000 1.211 89 S CB 0.634 63.796 63.200 -0.064 0.000 1.093 89 S HN 0.340 nan 8.310 nan 0.000 0.472 90 P HA 0.266 nan 4.420 nan 0.000 0.275 90 P C 0.412 177.747 177.300 0.058 0.000 1.227 90 P CA -0.098 63.011 63.100 0.015 0.000 0.781 90 P CB 0.609 32.343 31.700 0.057 0.000 0.906 91 G N 2.345 111.180 108.800 0.059 0.000 2.442 91 G HA2 -0.021 3.939 3.960 0.000 0.000 0.249 91 G HA3 -0.021 3.939 3.960 0.000 0.000 0.249 91 G C 0.990 175.950 174.900 0.100 0.000 1.263 91 G CA -0.449 44.691 45.100 0.066 0.000 0.846 91 G HN 0.414 nan 8.290 nan 0.000 0.555 92 N N 1.353 120.110 118.700 0.095 0.000 2.149 92 N HA -0.154 4.586 4.740 0.000 0.000 0.188 92 N C 1.916 177.492 175.510 0.111 0.000 1.019 92 N CA 1.447 54.559 53.050 0.104 0.000 0.857 92 N CB -0.115 38.422 38.487 0.082 0.000 0.997 92 N HN 0.720 nan 8.380 nan 0.000 0.426 93 N N 0.092 118.854 118.700 0.103 0.000 2.515 93 N HA -0.052 4.688 4.740 0.000 0.000 0.191 93 N C 0.832 176.437 175.510 0.159 0.000 1.182 93 N CA 0.878 54.000 53.050 0.121 0.000 0.879 93 N CB -0.615 37.929 38.487 0.094 0.000 0.984 93 N HN 0.281 nan 8.380 nan 0.000 0.453 94 T N -3.390 111.266 114.554 0.171 0.000 3.044 94 T HA 0.300 4.650 4.350 0.000 0.000 0.260 94 T C 0.305 175.198 174.700 0.320 0.000 1.019 94 T CA -0.443 61.806 62.100 0.248 0.000 0.921 94 T CB -0.117 68.860 68.868 0.182 0.000 1.053 94 T HN 0.055 nan 8.240 nan 0.000 0.533 95 L N 2.558 123.901 121.223 0.201 0.000 2.276 95 L HA 0.499 4.839 4.340 0.000 0.000 0.286 95 L C -2.732 174.140 176.870 0.003 0.000 1.024 95 L CA -2.495 52.416 54.840 0.118 0.000 0.826 95 L CB 1.377 43.513 42.059 0.129 0.000 1.211 95 L HN -0.107 nan 8.230 nan 0.000 0.422 96 P HA 0.106 nan 4.420 nan 0.000 0.268 96 P C -0.426 176.795 177.300 -0.132 0.000 1.204 96 P CA -0.037 62.932 63.100 -0.218 0.000 0.768 96 P CB 0.902 32.290 31.700 -0.519 0.000 0.842 97 T N -0.801 113.734 114.554 -0.031 0.000 2.926 97 T HA 0.476 4.826 4.350 0.000 0.000 0.289 97 T C -0.753 174.001 174.700 0.089 0.000 1.054 97 T CA -0.946 61.195 62.100 0.068 0.000 1.015 97 T CB 0.589 69.549 68.868 0.155 0.000 1.167 97 T HN 0.163 nan 8.240 nan 0.000 0.526 98 W N 1.271 122.637 121.300 0.110 0.000 2.181 98 W HA 0.456 5.116 4.660 0.000 0.000 0.335 98 W C 0.562 177.130 176.519 0.083 0.000 1.310 98 W CA 0.055 57.454 57.345 0.091 0.000 1.226 98 W CB 0.524 30.016 29.460 0.053 0.000 1.155 98 W HN 0.568 nan 8.180 nan 0.000 0.565 99 S N 3.485 119.401 115.700 0.359 0.000 2.525 99 S HA 0.741 5.211 4.470 0.000 0.000 0.290 99 S C -0.404 174.332 174.600 0.225 0.000 1.152 99 S CA -0.795 57.549 58.200 0.241 0.000 1.072 99 S CB 0.991 64.314 63.200 0.204 0.000 1.027 99 S HN 0.374 nan 8.310 nan 0.000 0.500 100 M N 1.304 120.976 119.600 0.120 0.000 2.534 100 M HA 0.912 5.392 4.480 0.000 0.000 0.280 100 M C -1.593 174.691 176.300 -0.027 0.000 1.217 100 M CA -0.811 54.516 55.300 0.044 0.000 0.893 100 M CB 1.254 33.870 32.600 0.026 0.000 1.730 100 M HN 0.539 nan 8.290 nan 0.000 0.483 101 A N 1.565 124.324 122.820 -0.101 0.000 2.520 101 A HA 0.837 5.157 4.320 0.000 0.000 0.298 101 A C -1.735 175.693 177.584 -0.259 0.000 1.051 101 A CA -0.812 51.123 52.037 -0.170 0.000 0.690 101 A CB 1.704 20.574 19.000 -0.217 0.000 1.281 101 A HN 1.005 nan 8.150 nan 0.000 0.402 102 K N 2.667 122.873 120.400 -0.322 0.000 2.307 102 K HA 0.712 5.032 4.320 0.000 0.000 0.263 102 K C -1.595 174.775 176.600 -0.382 0.000 0.973 102 K CA -0.426 55.529 56.287 -0.552 0.000 0.846 102 K CB 0.750 32.874 32.500 -0.627 0.000 1.100 102 K HN 0.676 nan 8.250 nan 0.000 0.438 103 L N 3.587 124.587 121.223 -0.372 0.000 2.329 103 L HA 0.371 4.711 4.340 0.000 0.000 0.279 103 L C -0.109 176.614 176.870 -0.245 0.000 1.014 103 L CA -1.238 53.439 54.840 -0.272 0.000 0.814 103 L CB 1.831 43.736 42.059 -0.255 0.000 1.257 103 L HN 0.537 nan 8.230 nan 0.000 0.424 104 Q N 3.171 122.857 119.800 -0.189 0.000 2.259 104 Q HA 0.563 4.903 4.340 0.000 0.000 0.249 104 Q C -0.645 175.256 176.000 -0.165 0.000 0.914 104 Q CA -0.150 55.563 55.803 -0.149 0.000 0.904 104 Q CB 2.093 30.768 28.738 -0.104 0.000 1.213 104 Q HN 0.483 nan 8.270 nan 0.000 0.428 105 L N 3.357 124.488 121.223 -0.154 0.000 2.322 105 L HA 0.519 4.859 4.340 0.000 0.000 0.269 105 L C -1.933 174.915 176.870 -0.036 0.000 1.012 105 L CA -2.164 52.535 54.840 -0.235 0.000 0.815 105 L CB 1.374 43.159 42.059 -0.456 0.000 1.295 105 L HN 0.422 nan 8.230 nan 0.000 0.438 106 P HA 0.045 nan 4.420 nan 0.000 0.265 106 P C -0.457 177.011 177.300 0.280 0.000 1.193 106 P CA -0.029 63.169 63.100 0.163 0.000 0.765 106 P CB 0.664 32.484 31.700 0.200 0.000 0.823 107 M N 2.623 122.309 119.600 0.143 0.000 2.252 107 M HA 0.001 4.481 4.480 0.000 0.000 0.321 107 M C 1.185 177.524 176.300 0.065 0.000 1.070 107 M CA 0.781 56.142 55.300 0.102 0.000 1.143 107 M CB 0.265 32.895 32.600 0.049 0.000 1.498 107 M HN 0.374 nan 8.290 nan 0.000 0.445 108 L N 0.538 121.760 121.223 -0.002 0.000 2.738 108 L HA 0.192 4.532 4.340 0.000 0.000 0.175 108 L C 0.350 177.171 176.870 -0.080 0.000 1.125 108 L CA -0.129 54.652 54.840 -0.098 0.000 0.857 108 L CB -0.161 41.755 42.059 -0.237 0.000 1.300 108 L HN 0.595 nan 8.230 nan 0.000 0.499 109 N N 1.762 120.427 118.700 -0.057 0.000 2.430 109 N HA 0.060 4.800 4.740 0.000 0.000 0.265 109 N C 0.376 175.881 175.510 -0.008 0.000 1.100 109 N CA -0.010 53.023 53.050 -0.029 0.000 0.961 109 N CB 2.027 40.503 38.487 -0.018 0.000 1.075 109 N HN 0.217 nan 8.380 nan 0.000 0.478 110 E N 0.989 121.188 120.200 -0.001 0.000 2.021 110 E HA -0.118 4.232 4.350 0.000 0.000 0.189 110 E C -0.205 176.400 176.600 0.009 0.000 0.980 110 E CA 1.123 57.526 56.400 0.005 0.000 0.803 110 E CB 0.061 29.766 29.700 0.008 0.000 0.766 110 E HN 0.570 nan 8.360 nan 0.000 0.449 111 D N 0.261 120.669 120.400 0.013 0.000 2.380 111 D HA 0.102 4.742 4.640 0.000 0.000 0.230 111 D C 0.752 177.062 176.300 0.015 0.000 1.154 111 D CA -0.032 53.976 54.000 0.014 0.000 0.859 111 D CB 0.572 41.382 40.800 0.016 0.000 1.045 111 D HN -0.068 nan 8.370 nan 0.000 0.495 112 L N 2.617 123.847 121.223 0.012 0.000 2.478 112 L HA 0.025 4.365 4.340 0.000 0.000 0.223 112 L C 1.460 178.338 176.870 0.013 0.000 1.140 112 L CA 0.724 55.571 54.840 0.012 0.000 0.842 112 L CB -0.334 41.731 42.059 0.009 0.000 0.953 112 L HN 0.512 nan 8.230 nan 0.000 0.452 113 T N -3.973 110.589 114.554 0.012 0.000 3.240 113 T HA 0.193 4.543 4.350 0.000 0.000 0.248 113 T C -0.025 174.682 174.700 0.012 0.000 0.929 113 T CA -0.489 61.617 62.100 0.010 0.000 0.939 113 T CB -0.509 68.363 68.868 0.007 0.000 1.114 113 T HN 0.102 nan 8.240 nan 0.000 0.558 114 C N 0.860 120.171 119.300 0.018 0.000 2.391 114 C HA 0.459 4.919 4.460 0.000 0.000 0.339 114 C C 1.819 176.821 174.990 0.021 0.000 1.205 114 C CA -0.318 58.712 59.018 0.021 0.000 1.937 114 C CB 1.185 28.946 27.740 0.035 0.000 2.341 114 C HN 0.786 nan 8.230 nan 0.000 0.516 115 D N 0.899 121.305 120.400 0.010 0.000 2.117 115 D HA -0.044 4.596 4.640 0.000 0.000 0.197 115 D C 0.385 176.695 176.300 0.017 0.000 0.987 115 D CA 1.475 55.477 54.000 0.004 0.000 0.829 115 D CB 0.331 41.123 40.800 -0.013 0.000 0.961 115 D HN 0.652 nan 8.370 nan 0.000 0.460 116 T N 0.506 115.076 114.554 0.027 0.000 2.786 116 T HA 0.512 4.862 4.350 0.000 0.000 0.283 116 T C -0.236 174.572 174.700 0.180 0.000 0.992 116 T CA -0.642 61.503 62.100 0.075 0.000 0.954 116 T CB 1.425 70.284 68.868 -0.016 0.000 0.934 116 T HN -0.024 nan 8.240 nan 0.000 0.440 117 L N 2.109 123.442 121.223 0.184 0.000 2.341 117 L HA 0.621 4.961 4.340 0.000 0.000 0.267 117 L C 0.106 177.045 176.870 0.115 0.000 1.022 117 L CA -1.258 53.668 54.840 0.143 0.000 0.844 117 L CB 1.282 43.374 42.059 0.054 0.000 1.436 117 L HN 0.405 nan 8.230 nan 0.000 0.483 118 Q N 0.807 120.559 119.800 -0.080 0.000 2.353 118 Q HA 0.677 5.017 4.340 0.000 0.000 0.268 118 Q C -1.374 174.473 176.000 -0.256 0.000 1.045 118 Q CA -0.427 55.199 55.803 -0.295 0.000 0.811 118 Q CB 3.064 31.480 28.738 -0.536 0.000 1.305 118 Q HN 0.465 nan 8.270 nan 0.000 0.447 119 M N 1.027 120.466 119.600 -0.268 0.000 2.501 119 M HA 0.385 4.865 4.480 0.000 0.000 0.293 119 M C -1.608 174.572 176.300 -0.199 0.000 1.192 119 M CA -0.566 54.630 55.300 -0.173 0.000 0.886 119 M CB 2.276 34.850 32.600 -0.045 0.000 1.710 119 M HN 0.572 nan 8.290 nan 0.000 0.457 120 W N 1.891 123.158 121.300 -0.056 0.000 2.238 120 W HA 0.266 4.926 4.660 0.000 0.000 0.321 120 W C 0.290 176.790 176.519 -0.030 0.000 1.293 120 W CA 0.138 57.453 57.345 -0.051 0.000 1.204 120 W CB 0.462 29.895 29.460 -0.044 0.000 1.167 120 W HN 0.457 nan 8.180 nan 0.000 0.553 121 E N 2.617 122.995 120.200 0.297 0.000 2.191 121 E HA 0.543 4.893 4.350 0.000 0.000 0.263 121 E C -0.976 175.722 176.600 0.164 0.000 0.881 121 E CA -0.850 55.652 56.400 0.170 0.000 0.757 121 E CB 1.231 30.992 29.700 0.100 0.000 1.147 121 E HN 0.476 nan 8.360 nan 0.000 0.414 122 A N 4.242 127.133 122.820 0.119 0.000 2.396 122 A HA 0.261 4.581 4.320 0.000 0.000 0.279 122 A C 0.722 178.361 177.584 0.092 0.000 1.165 122 A CA -0.391 51.701 52.037 0.092 0.000 0.824 122 A CB 0.657 19.708 19.000 0.084 0.000 1.100 122 A HN 0.549 nan 8.150 nan 0.000 0.516 123 V N 2.448 122.413 119.914 0.084 0.000 2.426 123 V HA 0.071 4.191 4.120 0.000 0.000 0.242 123 V C 1.191 177.331 176.094 0.077 0.000 1.036 123 V CA 1.822 64.168 62.300 0.077 0.000 1.044 123 V CB -0.708 31.156 31.823 0.068 0.000 0.688 123 V HN 1.079 nan 8.190 nan 0.000 0.462 124 S N -1.753 113.991 115.700 0.072 0.000 2.643 124 S HA 0.706 5.176 4.470 0.000 0.000 0.270 124 S C -1.360 173.281 174.600 0.068 0.000 1.166 124 S CA -0.429 57.814 58.200 0.072 0.000 0.815 124 S CB 2.228 65.457 63.200 0.048 0.000 1.139 124 S HN 0.316 nan 8.310 nan 0.000 0.472 125 V N 0.378 120.328 119.914 0.060 0.000 2.851 125 V HA 0.645 4.765 4.120 0.000 0.000 0.307 125 V C -1.783 174.292 176.094 -0.031 0.000 1.129 125 V CA -0.596 61.730 62.300 0.043 0.000 0.932 125 V CB 2.037 33.939 31.823 0.132 0.000 1.024 125 V HN 0.979 nan 8.190 nan 0.000 0.426 126 K N 3.500 123.870 120.400 -0.050 0.000 2.316 126 K HA 0.579 4.899 4.320 0.000 0.000 0.267 126 K C -0.696 175.812 176.600 -0.152 0.000 1.025 126 K CA -0.220 56.025 56.287 -0.070 0.000 0.896 126 K CB 1.659 34.171 32.500 0.019 0.000 1.124 126 K HN 0.770 nan 8.250 nan 0.000 0.451 127 T N 2.067 116.435 114.554 -0.309 0.000 2.887 127 T HA 0.356 4.706 4.350 0.000 0.000 0.288 127 T C -1.574 172.913 174.700 -0.354 0.000 1.021 127 T CA -0.576 61.213 62.100 -0.518 0.000 1.000 127 T CB 1.299 69.503 68.868 -1.105 0.000 1.034 127 T HN 0.669 nan 8.240 nan 0.000 0.467 128 E N 2.547 122.593 120.200 -0.257 0.000 2.335 128 E HA 0.493 4.843 4.350 0.000 0.000 0.280 128 E C -1.692 174.828 176.600 -0.133 0.000 0.918 128 E CA -0.720 55.596 56.400 -0.141 0.000 0.765 128 E CB 1.896 31.582 29.700 -0.022 0.000 1.218 128 E HN 0.453 nan 8.360 nan 0.000 0.425 129 V N 4.175 124.008 119.914 -0.134 0.000 2.385 129 V HA 0.249 4.369 4.120 0.000 0.000 0.269 129 V C -0.025 175.972 176.094 -0.162 0.000 1.043 129 V CA -0.503 61.728 62.300 -0.115 0.000 0.906 129 V CB 1.094 32.857 31.823 -0.099 0.000 0.995 129 V HN 0.447 nan 8.190 nan 0.000 0.467 130 V N 4.213 124.030 119.914 -0.163 0.000 2.539 130 V HA 0.793 4.913 4.120 0.000 0.000 0.292 130 V C 1.109 177.048 176.094 -0.257 0.000 1.045 130 V CA 0.654 62.804 62.300 -0.251 0.000 0.945 130 V CB 0.962 32.665 31.823 -0.200 0.000 0.993 130 V HN 1.126 nan 8.190 nan 0.000 0.464 131 G N 3.269 111.863 108.800 -0.343 0.000 2.168 131 G HA2 -0.260 3.700 3.960 0.000 0.000 0.197 131 G HA3 -0.260 3.700 3.960 0.000 0.000 0.197 131 G C 1.043 175.802 174.900 -0.235 0.000 0.997 131 G CA 0.678 45.621 45.100 -0.263 0.000 0.658 131 G HN 1.075 nan 8.290 nan 0.000 0.513 132 S N -0.029 115.499 115.700 -0.286 0.000 2.419 132 S HA 0.063 4.533 4.470 0.000 0.000 0.235 132 S C 2.492 177.032 174.600 -0.100 0.000 1.019 132 S CA 1.766 59.872 58.200 -0.157 0.000 0.982 132 S CB -0.707 62.437 63.200 -0.094 0.000 0.789 132 S HN 1.600 nan 8.310 nan 0.000 0.490 133 G N 1.985 110.702 108.800 -0.139 0.000 2.462 133 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 133 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 133 G C 1.673 176.552 174.900 -0.035 0.000 1.121 133 G CA 1.164 46.231 45.100 -0.055 0.000 0.758 133 G HN 0.821 nan 8.290 nan 0.000 0.559 134 S N 0.448 116.114 115.700 -0.058 0.000 2.442 134 S HA 0.047 4.517 4.470 0.000 0.000 0.236 134 S C 2.125 176.725 174.600 -0.001 0.000 1.007 134 S CA 0.635 58.820 58.200 -0.025 0.000 0.965 134 S CB -0.298 62.879 63.200 -0.039 0.000 0.773 134 S HN 0.315 nan 8.310 nan 0.000 0.504 135 L N 0.436 121.654 121.223 -0.008 0.000 2.551 135 L HA 0.172 4.512 4.340 0.000 0.000 0.228 135 L C 1.767 178.649 176.870 0.020 0.000 1.153 135 L CA 0.457 55.308 54.840 0.018 0.000 0.851 135 L CB -0.534 41.533 42.059 0.012 0.000 0.959 135 L HN 0.340 nan 8.230 nan 0.000 0.451 136 L N -0.453 120.779 121.223 0.015 0.000 2.610 136 L HA -0.021 4.319 4.340 0.000 0.000 0.232 136 L C 0.651 177.527 176.870 0.010 0.000 1.149 136 L CA 0.001 54.854 54.840 0.022 0.000 0.872 136 L CB -0.341 41.737 42.059 0.033 0.000 0.992 136 L HN 0.152 nan 8.230 nan 0.000 0.447 137 D N 0.975 121.357 120.400 -0.029 0.000 2.374 137 D HA 0.089 4.729 4.640 0.000 0.000 0.240 137 D C 0.570 176.752 176.300 -0.197 0.000 1.229 137 D CA -0.044 53.854 54.000 -0.170 0.000 0.895 137 D CB 1.165 41.834 40.800 -0.217 0.000 1.046 137 D HN 0.014 nan 8.370 nan 0.000 0.498 138 V N 2.195 122.021 119.914 -0.146 0.000 2.915 138 V HA 0.338 4.457 4.120 0.000 0.000 0.364 138 V C 0.222 176.296 176.094 -0.034 0.000 1.354 138 V CA -0.182 62.075 62.300 -0.071 0.000 1.213 138 V CB -0.714 31.108 31.823 -0.001 0.000 1.268 138 V HN 0.568 nan 8.190 nan 0.000 0.557 139 H N -1.401 117.690 119.070 0.035 0.000 2.674 139 H HA 0.707 5.263 4.556 -0.000 0.000 0.274 139 H C 0.911 176.268 175.328 0.049 0.000 1.121 139 H CA 0.044 56.113 56.048 0.036 0.000 1.132 139 H CB 0.044 29.823 29.762 0.028 0.000 1.606 139 H HN 0.408 nan 8.280 nan 0.000 0.558 140 G N -0.045 108.728 108.800 -0.045 0.000 2.504 140 G HA2 0.115 4.075 3.960 0.000 0.000 0.257 140 G HA3 0.115 4.075 3.960 0.000 0.000 0.257 140 G C -0.511 174.486 174.900 0.162 0.000 1.451 140 G CA -0.584 44.549 45.100 0.055 0.000 1.059 140 G HN 0.319 nan 8.290 nan 0.000 0.550 141 F N 0.882 120.795 119.950 -0.062 0.000 2.684 141 F HA 0.373 4.900 4.527 -0.000 0.000 0.298 141 F C 0.768 176.526 175.800 -0.070 0.000 1.120 141 F CA -1.204 56.762 58.000 -0.057 0.000 1.332 141 F CB -0.356 38.607 39.000 -0.061 0.000 0.986 141 F HN 0.085 nan 8.300 nan 0.000 0.524 142 N N 1.256 119.907 118.700 -0.081 0.000 2.317 142 N HA -0.012 4.728 4.740 0.000 0.000 0.245 142 N C -0.027 175.362 175.510 -0.202 0.000 1.294 142 N CA -0.242 52.729 53.050 -0.131 0.000 0.924 142 N CB 0.277 38.714 38.487 -0.083 0.000 1.186 142 N HN 0.135 nan 8.380 nan 0.000 0.495 143 K N 1.954 122.251 120.400 -0.171 0.000 2.491 143 K HA 0.013 4.333 4.320 0.000 0.000 0.279 143 K C -2.150 174.370 176.600 -0.134 0.000 1.026 143 K CA -0.792 55.395 56.287 -0.167 0.000 1.070 143 K CB 0.133 32.558 32.500 -0.125 0.000 0.887 143 K HN 0.333 nan 8.250 nan 0.000 0.481 144 P HA -0.005 nan 4.420 nan 0.000 0.274 144 P C 0.339 177.602 177.300 -0.062 0.000 1.231 144 P CA -0.244 62.800 63.100 -0.094 0.000 0.790 144 P CB 1.070 32.709 31.700 -0.102 0.000 0.951 145 T N -2.675 111.856 114.554 -0.038 0.000 2.915 145 T HA -0.111 4.239 4.350 0.000 0.000 0.269 145 T C 0.579 175.265 174.700 -0.023 0.000 1.071 145 T CA 0.969 63.054 62.100 -0.024 0.000 1.132 145 T CB -0.600 68.262 68.868 -0.011 0.000 0.878 145 T HN 0.367 nan 8.240 nan 0.000 0.479 146 D N 2.075 122.459 120.400 -0.027 0.000 2.477 146 D HA 0.253 4.893 4.640 0.000 0.000 0.239 146 D C 1.326 177.605 176.300 -0.035 0.000 1.102 146 D CA -0.227 53.759 54.000 -0.024 0.000 0.901 146 D CB 1.162 41.952 40.800 -0.017 0.000 1.026 146 D HN 0.261 nan 8.370 nan 0.000 0.515 147 T N -0.524 114.007 114.554 -0.038 0.000 2.951 147 T HA -0.092 4.258 4.350 0.000 0.000 0.268 147 T C 1.969 176.646 174.700 -0.038 0.000 1.073 147 T CA 0.609 62.681 62.100 -0.047 0.000 1.134 147 T CB -0.183 68.658 68.868 -0.045 0.000 0.884 147 T HN 0.160 nan 8.240 nan 0.000 0.479 148 V N 3.030 122.928 119.914 -0.027 0.000 2.255 148 V HA -0.158 3.962 4.120 0.000 0.000 0.247 148 V C 2.223 178.304 176.094 -0.022 0.000 1.051 148 V CA 1.942 64.229 62.300 -0.021 0.000 1.018 148 V CB -0.511 31.303 31.823 -0.015 0.000 0.641 148 V HN 0.593 nan 8.190 nan 0.000 0.445 149 N N -1.494 117.193 118.700 -0.021 0.000 2.236 149 N HA 0.036 4.776 4.740 0.000 0.000 0.196 149 N C 0.347 175.843 175.510 -0.023 0.000 1.114 149 N CA 0.703 53.742 53.050 -0.018 0.000 0.859 149 N CB 0.725 39.206 38.487 -0.011 0.000 0.982 149 N HN 0.498 nan 8.380 nan 0.000 0.493 150 T N 0.958 115.490 114.554 -0.037 0.000 3.886 150 T HA -0.129 4.221 4.350 0.000 0.000 0.371 150 T C 0.086 174.764 174.700 -0.038 0.000 0.760 150 T CA 1.058 63.125 62.100 -0.054 0.000 1.966 150 T CB -0.783 68.050 68.868 -0.057 0.000 1.793 150 T HN 0.227 nan 8.240 nan 0.000 0.798 151 K N -0.700 119.682 120.400 -0.029 0.000 2.047 151 K HA 0.856 5.176 4.320 0.000 0.000 0.244 151 K C 1.198 177.790 176.600 -0.014 0.000 1.048 151 K CA -0.020 56.258 56.287 -0.014 0.000 0.871 151 K CB 0.904 33.400 32.500 -0.006 0.000 1.445 151 K HN 0.540 nan 8.250 nan 0.000 0.514 152 G N 0.704 109.502 108.800 -0.003 0.000 2.554 152 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 152 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 152 G C -0.348 174.557 174.900 0.008 0.000 1.172 152 G CA 0.056 45.156 45.100 0.001 0.000 0.950 152 G HN 0.716 nan 8.290 nan 0.000 0.557 153 I N -2.264 118.308 120.570 0.004 0.000 3.002 153 I HA 0.794 4.964 4.170 0.000 0.000 0.310 153 I C 0.315 176.430 176.117 -0.005 0.000 1.087 153 I CA -0.488 60.820 61.300 0.013 0.000 1.017 153 I CB 2.180 40.191 38.000 0.019 0.000 1.226 153 I HN 0.759 nan 8.210 nan 0.000 0.443 154 S N 1.941 117.640 115.700 -0.002 0.000 2.465 154 S HA 0.177 4.647 4.470 0.000 0.000 0.280 154 S C 0.193 174.779 174.600 -0.023 0.000 1.232 154 S CA -0.247 57.938 58.200 -0.026 0.000 1.066 154 S CB -0.358 62.828 63.200 -0.023 0.000 0.929 154 S HN 0.664 nan 8.310 nan 0.000 0.494 155 T N 8.970 123.507 114.554 -0.029 0.000 2.822 155 T HA 0.128 4.478 4.350 0.000 0.000 0.288 155 T C -1.960 172.747 174.700 0.011 0.000 0.991 155 T CA -0.469 61.625 62.100 -0.011 0.000 1.176 155 T CB 0.105 68.960 68.868 -0.021 0.000 0.951 155 T HN 0.592 nan 8.240 nan 0.000 0.526 156 P HA 0.173 nan 4.420 nan 0.000 0.274 156 P C -0.117 177.234 177.300 0.085 0.000 1.256 156 P CA -0.552 62.579 63.100 0.052 0.000 0.795 156 P CB 0.545 32.270 31.700 0.042 0.000 1.038 157 V N 1.588 121.575 119.914 0.120 0.000 2.617 157 V HA -0.014 4.106 4.120 0.000 0.000 0.304 157 V C 0.879 177.037 176.094 0.107 0.000 1.040 157 V CA 1.127 63.517 62.300 0.150 0.000 1.149 157 V CB -0.854 31.060 31.823 0.151 0.000 0.914 157 V HN 0.597 nan 8.190 nan 0.000 0.487 158 E N 2.090 122.370 120.200 0.134 0.000 2.454 158 E HA 0.725 5.075 4.350 0.000 0.000 0.279 158 E C 0.091 176.780 176.600 0.148 0.000 1.029 158 E CA -0.255 56.215 56.400 0.117 0.000 0.831 158 E CB 2.290 32.069 29.700 0.131 0.000 1.405 158 E HN 0.961 nan 8.360 nan 0.000 0.463 159 G N 0.373 109.238 108.800 0.108 0.000 2.378 159 G HA2 -0.165 3.795 3.960 0.000 0.000 0.198 159 G HA3 -0.165 3.795 3.960 0.000 0.000 0.198 159 G C -0.745 174.045 174.900 -0.182 0.000 1.223 159 G CA -0.470 44.684 45.100 0.091 0.000 1.088 159 G HN 0.432 nan 8.290 nan 0.000 0.530 160 S N 0.910 116.336 115.700 -0.457 0.000 2.549 160 S HA 0.500 4.970 4.470 0.000 0.000 0.283 160 S C 0.200 174.648 174.600 -0.254 0.000 1.320 160 S CA 0.322 58.353 58.200 -0.282 0.000 1.058 160 S CB 1.039 64.215 63.200 -0.041 0.000 0.882 160 S HN 0.614 nan 8.310 nan 0.000 0.498 161 Q N 1.339 121.020 119.800 -0.198 0.000 2.394 161 Q HA 0.588 4.928 4.340 0.000 0.000 0.273 161 Q C -1.641 174.325 176.000 -0.056 0.000 1.089 161 Q CA -0.696 55.018 55.803 -0.149 0.000 0.812 161 Q CB 2.211 30.903 28.738 -0.076 0.000 1.353 161 Q HN 0.686 nan 8.270 nan 0.000 0.438 162 Y N 1.580 121.659 120.300 -0.368 0.000 2.330 162 Y HA 0.339 4.889 4.550 0.000 0.000 0.324 162 Y C -1.658 173.970 175.900 -0.453 0.000 1.093 162 Y CA -0.595 57.364 58.100 -0.235 0.000 1.103 162 Y CB 1.249 39.620 38.460 -0.149 0.000 1.183 162 Y HN 0.663 nan 8.280 nan 0.000 0.433 163 H N 5.663 124.576 119.070 -0.261 0.000 2.823 163 H HA 0.703 5.259 4.556 0.000 0.000 0.332 163 H C -1.338 173.862 175.328 -0.214 0.000 0.980 163 H CA -0.614 55.325 56.048 -0.181 0.000 1.286 163 H CB 1.797 31.543 29.762 -0.027 0.000 1.541 163 H HN 0.421 nan 8.280 nan 0.000 0.521 164 V N 4.758 124.626 119.914 -0.075 0.000 2.808 164 V HA 0.440 4.560 4.120 0.000 0.000 0.308 164 V C -0.710 175.605 176.094 0.369 0.000 1.099 164 V CA -1.037 61.301 62.300 0.063 0.000 0.920 164 V CB 2.058 33.830 31.823 -0.085 0.000 1.014 164 V HN 0.633 nan 8.190 nan 0.000 0.425 165 F N 1.613 121.763 119.950 0.333 0.000 2.613 165 F HA 1.034 5.561 4.527 -0.000 0.000 0.310 165 F C -0.454 175.644 175.800 0.496 0.000 1.085 165 F CA -1.027 57.222 58.000 0.415 0.000 0.945 165 F CB 1.811 40.962 39.000 0.252 0.000 1.298 165 F HN 0.773 nan 8.300 nan 0.000 0.455 166 A N 1.770 124.944 122.820 0.590 0.000 2.572 166 A HA 0.835 5.155 4.320 0.000 0.000 0.295 166 A C -2.154 175.666 177.584 0.394 0.000 1.072 166 A CA -0.875 51.382 52.037 0.368 0.000 0.691 166 A CB 1.863 20.977 19.000 0.190 0.000 1.291 166 A HN 1.068 nan 8.150 nan 0.000 0.404 167 V N 0.764 120.860 119.914 0.304 0.000 2.623 167 V HA 0.863 4.983 4.120 0.000 0.000 0.304 167 V C 0.426 176.602 176.094 0.136 0.000 1.054 167 V CA 0.376 62.807 62.300 0.218 0.000 0.882 167 V CB 1.648 33.638 31.823 0.278 0.000 1.002 167 V HN 1.752 nan 8.190 nan 0.000 0.424 168 G N 2.209 111.071 108.800 0.104 0.000 2.600 168 G HA2 0.545 4.505 3.960 0.000 0.000 0.293 168 G HA3 0.545 4.505 3.960 0.000 0.000 0.293 168 G C 0.285 175.258 174.900 0.121 0.000 1.408 168 G CA 0.120 45.268 45.100 0.079 0.000 0.782 168 G HN 0.916 nan 8.290 nan 0.000 0.482 169 G N -1.262 107.592 108.800 0.091 0.000 3.189 169 G HA2 0.483 4.443 3.960 0.000 0.000 0.225 169 G HA3 0.483 4.443 3.960 0.000 0.000 0.225 169 G C 0.258 175.237 174.900 0.133 0.000 1.159 169 G CA 0.259 45.440 45.100 0.135 0.000 0.763 169 G HN 0.516 nan 8.290 nan 0.000 0.549 170 E N -0.719 119.447 120.200 -0.056 0.000 2.446 170 E HA 0.343 4.693 4.350 0.000 0.000 0.276 170 E C -2.856 173.181 176.600 -0.939 0.000 0.969 170 E CA -2.074 54.071 56.400 -0.425 0.000 0.800 170 E CB 2.507 32.050 29.700 -0.262 0.000 1.341 170 E HN -0.133 nan 8.360 nan 0.000 0.460 171 P HA 0.005 nan 4.420 nan 0.000 0.269 171 P C -0.855 176.104 177.300 -0.568 0.000 1.209 171 P CA -0.420 62.066 63.100 -1.023 0.000 0.776 171 P CB 0.390 31.647 31.700 -0.738 0.000 0.876 172 L N 3.480 124.414 121.223 -0.481 0.000 2.513 172 L HA 0.060 4.400 4.340 0.000 0.000 0.272 172 L C -0.037 176.554 176.870 -0.464 0.000 1.187 172 L CA 0.678 55.259 54.840 -0.431 0.000 0.895 172 L CB -0.597 41.142 42.059 -0.532 0.000 1.147 172 L HN 0.284 nan 8.230 nan 0.000 0.483 173 D N 6.178 126.373 120.400 -0.343 0.000 2.351 173 D HA 0.277 4.917 4.640 0.000 0.000 0.251 173 D C -0.340 175.777 176.300 -0.304 0.000 1.137 173 D CA 0.232 54.056 54.000 -0.293 0.000 0.879 173 D CB 1.047 41.739 40.800 -0.179 0.000 1.181 173 D HN 0.449 nan 8.370 nan 0.000 0.448 174 L N 1.792 122.845 121.223 -0.284 0.000 2.334 174 L HA 0.357 4.697 4.340 0.000 0.000 0.273 174 L C -0.058 176.867 176.870 0.091 0.000 1.013 174 L CA -0.932 53.818 54.840 -0.151 0.000 0.816 174 L CB 1.707 43.605 42.059 -0.269 0.000 1.278 174 L HN 0.158 nan 8.230 nan 0.000 0.431 175 Q N 1.282 121.203 119.800 0.201 0.000 2.333 175 Q HA 0.572 4.912 4.340 0.000 0.000 0.268 175 Q C -0.466 175.705 176.000 0.285 0.000 1.007 175 Q CA -0.356 55.587 55.803 0.233 0.000 0.810 175 Q CB 2.101 30.928 28.738 0.149 0.000 1.264 175 Q HN 0.696 nan 8.270 nan 0.000 0.452 176 G N 3.106 112.009 108.800 0.171 0.000 2.444 176 G HA2 0.595 4.555 3.960 0.000 0.000 0.268 176 G HA3 0.595 4.555 3.960 0.000 0.000 0.268 176 G C -1.358 173.507 174.900 -0.059 0.000 1.203 176 G CA -0.462 44.484 45.100 -0.257 0.000 0.835 176 G HN 0.740 nan 8.290 nan 0.000 0.543 177 L N 2.128 123.334 121.223 -0.029 0.000 2.751 177 L HA 0.519 4.859 4.340 0.000 0.000 0.261 177 L C -0.671 176.247 176.870 0.080 0.000 0.927 177 L CA -0.880 53.997 54.840 0.061 0.000 0.968 177 L CB 1.805 43.915 42.059 0.086 0.000 1.432 177 L HN 0.644 nan 8.230 nan 0.000 0.439 178 V N 0.238 120.153 119.914 0.002 0.000 3.046 178 V HA 0.581 4.701 4.120 0.000 0.000 0.316 178 V C 0.761 176.865 176.094 0.017 0.000 1.104 178 V CA -0.003 62.310 62.300 0.022 0.000 1.006 178 V CB 1.416 33.266 31.823 0.045 0.000 1.058 178 V HN 0.730 nan 8.190 nan 0.000 0.440 179 T N 0.547 115.118 114.554 0.028 0.000 2.777 179 T HA -0.008 4.342 4.350 0.000 0.000 0.266 179 T C 0.296 174.997 174.700 0.001 0.000 1.040 179 T CA 2.205 64.310 62.100 0.009 0.000 1.141 179 T CB -0.255 68.624 68.868 0.019 0.000 0.868 179 T HN 0.904 nan 8.240 nan 0.000 0.444 180 D N -0.700 119.703 120.400 0.004 0.000 2.686 180 D HA 0.524 5.164 4.640 0.000 0.000 0.249 180 D C 0.341 176.634 176.300 -0.010 0.000 1.260 180 D CA -0.402 53.589 54.000 -0.016 0.000 0.910 180 D CB 1.462 42.237 40.800 -0.041 0.000 1.323 180 D HN 0.061 nan 8.370 nan 0.000 0.561 181 A N 3.907 126.723 122.820 -0.006 0.000 2.178 181 A HA -0.098 4.222 4.320 0.000 0.000 0.218 181 A C 1.703 179.280 177.584 -0.011 0.000 1.157 181 A CA 0.924 52.962 52.037 0.002 0.000 0.689 181 A CB -0.092 18.907 19.000 -0.002 0.000 0.787 181 A HN 0.571 nan 8.150 nan 0.000 0.465 182 R N -0.673 119.805 120.500 -0.035 0.000 2.300 182 R HA 0.060 4.400 4.340 0.000 0.000 0.199 182 R C -0.072 176.170 176.300 -0.097 0.000 0.920 182 R CA 0.215 56.284 56.100 -0.051 0.000 1.046 182 R CB -0.137 30.135 30.300 -0.047 0.000 0.984 182 R HN 0.289 nan 8.270 nan 0.000 0.493 183 T N 2.453 116.914 114.554 -0.155 0.000 2.871 183 T HA -0.004 4.346 4.350 0.000 0.000 0.296 183 T C 0.280 174.776 174.700 -0.340 0.000 0.998 183 T CA 0.606 62.505 62.100 -0.335 0.000 1.162 183 T CB 0.539 69.038 68.868 -0.616 0.000 0.947 183 T HN 0.070 nan 8.240 nan 0.000 0.536 184 K N 3.970 124.201 120.400 -0.282 0.000 2.222 184 K HA 0.167 4.487 4.320 0.000 0.000 0.243 184 K C -0.567 175.948 176.600 -0.142 0.000 1.160 184 K CA -0.280 55.915 56.287 -0.152 0.000 1.090 184 K CB 0.046 32.493 32.500 -0.089 0.000 1.694 184 K HN 0.532 nan 8.250 nan 0.000 0.361 185 Y N 1.603 121.898 120.300 -0.008 0.000 2.480 185 Y HA -0.041 4.509 4.550 0.000 0.000 0.338 185 Y C 1.078 176.980 175.900 0.003 0.000 1.220 185 Y CA -0.125 57.975 58.100 -0.001 0.000 1.430 185 Y CB 0.402 38.859 38.460 -0.005 0.000 1.311 185 Y HN 0.130 nan 8.280 nan 0.000 0.575 186 K N 2.197 122.701 120.400 0.173 0.000 2.414 186 K HA -0.046 4.274 4.320 0.000 0.000 0.272 186 K C 0.567 177.219 176.600 0.087 0.000 0.993 186 K CA 0.149 56.495 56.287 0.097 0.000 0.964 186 K CB 0.411 32.958 32.500 0.078 0.000 0.925 186 K HN 0.772 nan 8.250 nan 0.000 0.487 187 E N 0.888 121.122 120.200 0.056 0.000 2.371 187 E HA -0.090 4.260 4.350 0.000 0.000 0.194 187 E C 0.360 176.976 176.600 0.027 0.000 1.012 187 E CA 0.468 56.893 56.400 0.042 0.000 0.860 187 E CB 0.387 30.107 29.700 0.033 0.000 0.811 187 E HN 0.506 nan 8.360 nan 0.000 0.502 188 E N -0.186 120.031 120.200 0.028 0.000 2.212 188 E HA 0.265 4.615 4.350 0.000 0.000 0.270 188 E C 0.683 177.295 176.600 0.019 0.000 0.956 188 E CA -0.247 56.164 56.400 0.018 0.000 0.825 188 E CB 1.338 31.049 29.700 0.019 0.000 1.167 188 E HN 0.097 nan 8.360 nan 0.000 0.400 189 G N 0.850 109.655 108.800 0.008 0.000 2.175 189 G HA2 -0.261 3.699 3.960 0.000 0.000 0.265 189 G HA3 -0.261 3.699 3.960 0.000 0.000 0.265 189 G C 0.130 175.029 174.900 -0.002 0.000 0.979 189 G CA 0.742 45.847 45.100 0.008 0.000 0.663 189 G HN 1.216 nan 8.290 nan 0.000 0.533 190 V N -3.949 115.952 119.914 -0.022 0.000 3.178 190 V HA 0.818 4.938 4.120 0.000 0.000 0.302 190 V C -0.153 175.871 176.094 -0.116 0.000 1.262 190 V CA -1.216 61.051 62.300 -0.056 0.000 1.030 190 V CB 2.175 33.990 31.823 -0.014 0.000 1.074 190 V HN 0.582 nan 8.190 nan 0.000 0.438 191 V N 2.474 122.246 119.914 -0.237 0.000 2.328 191 V HA 0.696 4.816 4.120 0.000 0.000 0.278 191 V C 0.615 176.716 176.094 0.011 0.000 1.021 191 V CA 0.551 62.667 62.300 -0.306 0.000 0.838 191 V CB 0.994 32.249 31.823 -0.946 0.000 0.999 191 V HN 1.282 nan 8.190 nan 0.000 0.447 192 T N 1.577 116.191 114.554 0.100 0.000 2.841 192 T HA 0.590 4.940 4.350 0.000 0.000 0.276 192 T C 1.207 176.067 174.700 0.265 0.000 1.003 192 T CA -0.703 61.464 62.100 0.113 0.000 0.995 192 T CB 1.351 70.132 68.868 -0.144 0.000 1.260 192 T HN 0.171 nan 8.240 nan 0.000 0.581 193 I N 0.487 121.060 120.570 0.004 0.000 2.208 193 I HA -0.128 4.042 4.170 0.000 0.000 0.245 193 I C 2.806 178.989 176.117 0.110 0.000 1.097 193 I CA 1.580 62.913 61.300 0.056 0.000 1.363 193 I CB -0.355 37.563 38.000 -0.137 0.000 1.051 193 I HN 0.760 nan 8.210 nan 0.000 0.413 194 K N 0.622 121.064 120.400 0.070 0.000 2.147 194 K HA -0.168 4.152 4.320 0.000 0.000 0.205 194 K C 1.975 178.615 176.600 0.067 0.000 1.049 194 K CA 1.749 58.075 56.287 0.065 0.000 0.936 194 K CB -0.033 32.504 32.500 0.061 0.000 0.722 194 K HN 0.257 nan 8.250 nan 0.000 0.446 195 T N 1.673 116.273 114.554 0.077 0.000 2.746 195 T HA -0.121 4.229 4.350 0.000 0.000 0.267 195 T C 1.706 176.440 174.700 0.056 0.000 1.039 195 T CA 1.238 63.368 62.100 0.050 0.000 1.142 195 T CB -0.036 68.846 68.868 0.024 0.000 0.866 195 T HN 0.130 nan 8.240 nan 0.000 0.444 196 I N 2.063 122.697 120.570 0.106 0.000 2.277 196 I HA -0.060 4.110 4.170 0.000 0.000 0.243 196 I C 2.934 179.097 176.117 0.075 0.000 1.094 196 I CA 1.682 63.040 61.300 0.097 0.000 1.393 196 I CB -1.920 36.186 38.000 0.177 0.000 1.078 196 I HN 0.398 nan 8.210 nan 0.000 0.417 197 T N -2.136 112.468 114.554 0.083 0.000 3.067 197 T HA -0.032 4.318 4.350 0.000 0.000 0.261 197 T C 1.008 175.732 174.700 0.041 0.000 1.110 197 T CA 0.257 62.391 62.100 0.058 0.000 1.113 197 T CB 0.074 68.976 68.868 0.056 0.000 0.917 197 T HN 0.151 nan 8.240 nan 0.000 0.499 198 K N 0.250 120.674 120.400 0.040 0.000 3.341 198 K HA -0.115 4.205 4.320 0.000 0.000 0.305 198 K C -0.339 176.277 176.600 0.027 0.000 1.270 198 K CA 0.976 57.281 56.287 0.029 0.000 0.897 198 K CB -1.965 30.548 32.500 0.022 0.000 1.264 198 K HN 0.591 nan 8.250 nan 0.000 0.468 199 K N 0.372 120.791 120.400 0.031 0.000 2.512 199 K HA 0.303 4.623 4.320 0.000 0.000 0.263 199 K C -0.624 175.993 176.600 0.028 0.000 0.966 199 K CA -1.017 55.286 56.287 0.026 0.000 0.851 199 K CB 1.720 34.233 32.500 0.022 0.000 1.395 199 K HN -0.124 nan 8.250 nan 0.000 0.440 200 D N 1.615 122.029 120.400 0.023 0.000 2.400 200 D HA 0.050 4.690 4.640 0.000 0.000 0.238 200 D C 0.366 176.679 176.300 0.022 0.000 1.157 200 D CA 0.543 54.558 54.000 0.024 0.000 0.889 200 D CB 0.624 41.433 40.800 0.016 0.000 1.199 200 D HN 0.235 nan 8.370 nan 0.000 0.436 201 M N 0.842 120.456 119.600 0.024 0.000 2.245 201 M HA 0.089 4.569 4.480 0.000 0.000 0.330 201 M C 0.255 176.560 176.300 0.009 0.000 1.098 201 M CA -0.101 55.208 55.300 0.015 0.000 1.172 201 M CB 0.853 33.465 32.600 0.020 0.000 1.467 201 M HN 0.172 nan 8.290 nan 0.000 0.454 202 V N 0.000 119.917 119.914 0.005 0.000 3.103 202 V HA 0.412 4.532 4.120 0.000 0.000 0.318 202 V C 0.745 176.838 176.094 -0.001 0.000 1.114 202 V CA -0.847 61.454 62.300 0.002 0.000 1.020 202 V CB 1.450 33.276 31.823 0.004 0.000 1.085 202 V HN 0.954 nan 8.190 nan 0.000 0.446 203 N N 1.096 119.795 118.700 -0.002 0.000 2.272 203 N HA -0.232 4.508 4.740 0.000 0.000 0.185 203 N C 1.220 176.728 175.510 -0.004 0.000 1.014 203 N CA 1.987 55.035 53.050 -0.004 0.000 0.870 203 N CB -0.603 37.881 38.487 -0.004 0.000 0.975 203 N HN 0.856 nan 8.380 nan 0.000 0.433 204 K N 0.022 120.420 120.400 -0.002 0.000 2.280 204 K HA -0.060 4.260 4.320 0.000 0.000 0.202 204 K C 0.712 177.310 176.600 -0.005 0.000 1.047 204 K CA 1.087 57.373 56.287 -0.002 0.000 0.942 204 K CB 0.018 32.519 32.500 0.002 0.000 0.739 204 K HN 0.216 nan 8.250 nan 0.000 0.457 205 D N 1.010 121.405 120.400 -0.008 0.000 2.350 205 D HA -0.106 4.534 4.640 0.000 0.000 0.216 205 D C 1.342 177.632 176.300 -0.018 0.000 0.968 205 D CA 0.931 54.919 54.000 -0.018 0.000 0.894 205 D CB 0.168 40.952 40.800 -0.027 0.000 0.909 205 D HN 0.334 nan 8.370 nan 0.000 0.520 206 Q N 0.036 119.829 119.800 -0.012 0.000 2.424 206 Q HA 0.050 4.390 4.340 0.000 0.000 0.204 206 Q C 1.179 177.168 176.000 -0.018 0.000 0.933 206 Q CA 0.221 56.016 55.803 -0.014 0.000 0.929 206 Q CB 0.868 29.599 28.738 -0.012 0.000 1.037 206 Q HN 0.235 nan 8.270 nan 0.000 0.511 207 V N -3.231 116.675 119.914 -0.014 0.000 4.114 207 V HA 0.431 4.551 4.120 0.000 0.000 0.293 207 V C -0.452 175.638 176.094 -0.008 0.000 1.371 207 V CA -1.201 61.090 62.300 -0.015 0.000 0.929 207 V CB 0.620 32.437 31.823 -0.010 0.000 1.281 207 V HN 0.029 nan 8.190 nan 0.000 0.468 208 L N 2.528 123.751 121.223 -0.002 0.000 2.261 208 L HA 0.544 4.884 4.340 0.000 0.000 0.289 208 L C -0.544 176.334 176.870 0.013 0.000 1.059 208 L CA -0.032 54.814 54.840 0.010 0.000 0.816 208 L CB 0.426 42.493 42.059 0.013 0.000 1.191 208 L HN 0.847 nan 8.230 nan 0.000 0.431 209 N N 6.335 125.046 118.700 0.018 0.000 2.511 209 N HA 0.376 5.116 4.740 0.000 0.000 0.249 209 N C -2.096 173.433 175.510 0.031 0.000 0.971 209 N CA -2.304 50.758 53.050 0.019 0.000 0.938 209 N CB 1.863 40.358 38.487 0.013 0.000 1.131 209 N HN 0.237 nan 8.380 nan 0.000 0.505 210 P HA -0.117 nan 4.420 nan 0.000 0.218 210 P C 1.306 178.630 177.300 0.041 0.000 1.146 210 P CA 0.753 63.873 63.100 0.034 0.000 0.813 210 P CB 0.344 32.058 31.700 0.023 0.000 0.778 211 I N -1.418 119.176 120.570 0.039 0.000 2.394 211 I HA -0.087 4.083 4.170 0.000 0.000 0.251 211 I C 0.710 176.871 176.117 0.073 0.000 1.136 211 I CA 1.299 62.627 61.300 0.046 0.000 1.425 211 I CB -1.502 36.519 38.000 0.036 0.000 1.079 211 I HN -0.119 nan 8.210 nan 0.000 0.425 212 S N 3.216 118.965 115.700 0.082 0.000 4.139 212 S HA 0.220 4.690 4.470 0.000 0.000 0.215 212 S C 0.292 175.040 174.600 0.247 0.000 1.390 212 S CA -0.195 58.083 58.200 0.131 0.000 0.885 212 S CB -0.285 62.939 63.200 0.040 0.000 1.560 212 S HN 0.270 nan 8.310 nan 0.000 0.449 213 K N 1.276 121.823 120.400 0.246 0.000 2.395 213 K HA 0.881 5.201 4.320 0.000 0.000 0.247 213 K C -0.410 176.256 176.600 0.111 0.000 0.973 213 K CA -0.771 55.648 56.287 0.220 0.000 0.828 213 K CB 2.221 34.770 32.500 0.082 0.000 1.272 213 K HN 0.405 nan 8.250 nan 0.000 0.439 214 A N 1.438 124.195 122.820 -0.106 0.000 2.515 214 A HA 0.648 4.968 4.320 0.000 0.000 0.299 214 A C -1.707 175.626 177.584 -0.417 0.000 1.179 214 A CA -0.832 50.996 52.037 -0.348 0.000 0.656 214 A CB 1.394 19.919 19.000 -0.791 0.000 1.306 214 A HN 0.578 nan 8.150 nan 0.000 0.459 215 K N -0.101 120.006 120.400 -0.489 0.000 2.427 215 K HA 0.486 4.806 4.320 0.000 0.000 0.252 215 K C -1.456 174.644 176.600 -0.832 0.000 0.931 215 K CA -0.824 55.137 56.287 -0.543 0.000 0.793 215 K CB 2.319 34.597 32.500 -0.371 0.000 1.211 215 K HN 0.428 nan 8.250 nan 0.000 0.426 216 L N 4.670 125.361 121.223 -0.886 0.000 2.415 216 L HA 0.071 4.411 4.340 0.000 0.000 0.269 216 L C -0.003 176.532 176.870 -0.558 0.000 1.244 216 L CA 0.494 54.734 54.840 -0.999 0.000 1.113 216 L CB -0.663 40.867 42.059 -0.882 0.000 1.352 216 L HN 0.624 nan 8.230 nan 0.000 0.433 217 D N 1.148 121.291 120.400 -0.429 0.000 2.398 217 D HA 0.102 4.742 4.640 0.000 0.000 0.210 217 D C -0.153 176.154 176.300 0.011 0.000 1.094 217 D CA 0.070 53.993 54.000 -0.127 0.000 0.839 217 D CB 0.177 40.923 40.800 -0.090 0.000 0.963 217 D HN 0.371 nan 8.370 nan 0.000 0.506 218 K N -0.046 120.393 120.400 0.066 0.000 2.498 218 K HA 0.321 4.641 4.320 0.000 0.000 0.254 218 K C -1.689 175.002 176.600 0.151 0.000 0.933 218 K CA -0.852 55.516 56.287 0.135 0.000 0.806 218 K CB 2.416 35.031 32.500 0.191 0.000 1.301 218 K HN -0.137 nan 8.250 nan 0.000 0.432 219 D N 0.209 120.675 120.400 0.110 0.000 2.302 219 D HA 0.312 4.952 4.640 0.000 0.000 0.248 219 D C 0.770 177.157 176.300 0.145 0.000 1.094 219 D CA 0.774 54.849 54.000 0.124 0.000 0.897 219 D CB 0.853 41.701 40.800 0.080 0.000 1.200 219 D HN 0.657 nan 8.370 nan 0.000 0.429 220 G N 3.471 112.376 108.800 0.175 0.000 2.283 220 G HA2 -0.244 3.716 3.960 0.000 0.000 0.280 220 G HA3 -0.244 3.716 3.960 0.000 0.000 0.280 220 G C 0.668 175.651 174.900 0.138 0.000 1.029 220 G CA 0.696 45.890 45.100 0.157 0.000 0.840 220 G HN 0.430 nan 8.290 nan 0.000 0.505 221 M N -2.220 117.487 119.600 0.178 0.000 2.279 221 M HA 0.290 4.770 4.480 0.000 0.000 0.278 221 M C 0.028 176.323 176.300 -0.010 0.000 1.142 221 M CA 0.284 55.619 55.300 0.058 0.000 1.119 221 M CB 0.343 32.930 32.600 -0.022 0.000 1.741 221 M HN 0.173 nan 8.290 nan 0.000 0.601 222 Y N 2.098 122.469 120.300 0.117 0.000 2.434 222 Y HA 0.397 4.947 4.550 0.000 0.000 0.341 222 Y C -2.109 174.017 175.900 0.376 0.000 0.965 222 Y CA -2.747 55.482 58.100 0.215 0.000 1.205 222 Y CB 0.087 38.549 38.460 0.002 0.000 1.121 222 Y HN -0.006 nan 8.280 nan 0.000 0.507 223 P HA -0.065 nan 4.420 nan 0.000 0.267 223 P C 0.923 178.309 177.300 0.143 0.000 1.205 223 P CA 0.129 63.322 63.100 0.154 0.000 0.765 223 P CB 0.917 32.601 31.700 -0.027 0.000 0.828 224 V N 1.986 121.858 119.914 -0.071 0.000 2.970 224 V HA -0.167 3.953 4.120 0.000 0.000 0.260 224 V C 1.364 177.332 176.094 -0.210 0.000 1.100 224 V CA 1.680 63.851 62.300 -0.214 0.000 1.122 224 V CB -1.475 30.074 31.823 -0.456 0.000 0.721 224 V HN 0.593 nan 8.190 nan 0.000 0.483 225 E N 0.179 120.276 120.200 -0.172 0.000 2.489 225 E HA 0.130 4.480 4.350 0.000 0.000 0.193 225 E C 1.614 178.150 176.600 -0.107 0.000 1.057 225 E CA 0.749 57.087 56.400 -0.102 0.000 0.866 225 E CB -0.016 29.672 29.700 -0.019 0.000 0.916 225 E HN 0.669 nan 8.360 nan 0.000 0.500 226 I N -1.230 119.162 120.570 -0.297 0.000 3.873 226 I HA 0.173 4.343 4.170 0.000 0.000 0.284 226 I C 0.148 175.724 176.117 -0.901 0.000 1.186 226 I CA -0.324 60.622 61.300 -0.590 0.000 1.362 226 I CB 0.364 37.820 38.000 -0.907 0.000 1.432 226 I HN 0.045 nan 8.210 nan 0.000 0.454 227 W N 2.934 124.010 121.300 -0.374 0.000 2.349 227 W HA 0.436 5.096 4.660 -0.000 0.000 0.309 227 W C -0.191 176.135 176.519 -0.322 0.000 1.083 227 W CA -0.409 56.759 57.345 -0.294 0.000 1.224 227 W CB 0.590 30.087 29.460 0.062 0.000 1.256 227 W HN -0.023 nan 8.180 nan 0.000 0.461 228 H N 1.969 121.280 119.070 0.401 0.000 2.679 228 H HA 0.360 4.916 4.556 0.000 0.000 0.367 228 H C -2.381 172.989 175.328 0.070 0.000 1.162 228 H CA -2.686 53.540 56.048 0.295 0.000 1.181 228 H CB 1.265 31.121 29.762 0.157 0.000 1.693 228 H HN -0.031 nan 8.280 nan 0.000 0.538 229 P HA -0.079 nan 4.420 nan 0.000 0.264 229 P C 0.003 177.129 177.300 -0.290 0.000 1.193 229 P CA 0.261 63.072 63.100 -0.483 0.000 0.763 229 P CB 0.474 31.414 31.700 -1.267 0.000 0.810 230 D N 5.300 125.576 120.400 -0.206 0.000 2.365 230 D HA 0.081 4.721 4.640 0.000 0.000 0.237 230 D C -1.327 174.993 176.300 0.032 0.000 1.190 230 D CA -2.340 51.632 54.000 -0.046 0.000 0.867 230 D CB 0.600 41.378 40.800 -0.037 0.000 1.050 230 D HN 0.215 nan 8.370 nan 0.000 0.491 231 P HA -0.041 nan 4.420 nan 0.000 0.230 231 P C 0.744 178.089 177.300 0.075 0.000 1.158 231 P CA 0.348 63.542 63.100 0.156 0.000 0.769 231 P CB 0.330 32.114 31.700 0.141 0.000 0.807 232 A N -0.773 122.075 122.820 0.046 0.000 2.169 232 A HA 0.038 4.358 4.320 0.000 0.000 0.212 232 A C 1.519 179.110 177.584 0.011 0.000 1.153 232 A CA 0.803 52.854 52.037 0.024 0.000 0.756 232 A CB -0.319 18.692 19.000 0.019 0.000 0.813 232 A HN 0.180 nan 8.150 nan 0.000 0.471 233 K N -2.119 118.288 120.400 0.011 0.000 1.908 233 K HA 0.318 4.638 4.320 0.000 0.000 0.286 233 K C -0.468 176.133 176.600 0.002 0.000 0.951 233 K CA -0.735 55.546 56.287 -0.009 0.000 0.966 233 K CB 0.288 32.767 32.500 -0.035 0.000 3.230 233 K HN 0.040 nan 8.250 nan 0.000 1.118 234 N N 1.784 120.471 118.700 -0.022 0.000 2.727 234 N HA -0.180 4.560 4.740 0.000 0.000 0.249 234 N C 0.094 175.594 175.510 -0.016 0.000 1.048 234 N CA 0.750 53.796 53.050 -0.007 0.000 0.714 234 N CB -0.692 37.855 38.487 0.100 0.000 0.959 234 N HN 0.458 nan 8.380 nan 0.000 0.544 235 E N 0.234 120.418 120.200 -0.028 0.000 2.338 235 E HA 0.036 4.386 4.350 0.000 0.000 0.197 235 E C 0.869 177.454 176.600 -0.026 0.000 1.007 235 E CA 0.801 57.184 56.400 -0.028 0.000 0.849 235 E CB 0.066 29.752 29.700 -0.023 0.000 0.774 235 E HN 0.320 nan 8.360 nan 0.000 0.506 236 N N -0.646 118.037 118.700 -0.028 0.000 2.351 236 N HA 0.139 4.879 4.740 0.000 0.000 0.254 236 N C -1.510 173.994 175.510 -0.010 0.000 1.241 236 N CA 0.039 53.081 53.050 -0.015 0.000 0.883 236 N CB 0.889 39.367 38.487 -0.014 0.000 1.202 236 N HN -0.153 nan 8.380 nan 0.000 0.512 237 T N 0.007 114.549 114.554 -0.020 0.000 2.956 237 T HA 0.472 4.822 4.350 0.000 0.000 0.312 237 T C -1.082 173.587 174.700 -0.052 0.000 1.151 237 T CA -0.713 61.384 62.100 -0.005 0.000 1.024 237 T CB 1.815 70.680 68.868 -0.005 0.000 1.140 237 T HN -0.134 nan 8.240 nan 0.000 0.473 238 R N 2.395 122.857 120.500 -0.063 0.000 2.393 238 R HA 0.521 4.861 4.340 0.000 0.000 0.315 238 R C -1.233 174.839 176.300 -0.380 0.000 0.952 238 R CA -0.780 55.145 56.100 -0.292 0.000 0.842 238 R CB 0.890 31.112 30.300 -0.130 0.000 1.163 238 R HN 0.808 nan 8.270 nan 0.000 0.450 239 Y N 0.000 119.903 120.300 -0.662 0.000 2.485 239 Y HA 0.800 5.350 4.550 0.000 0.000 0.345 239 Y C -1.118 174.175 175.900 -1.011 0.000 0.998 239 Y CA -1.878 55.860 58.100 -0.604 0.000 1.059 239 Y CB 1.371 39.676 38.460 -0.258 0.000 1.234 239 Y HN 0.305 nan 8.280 nan 0.000 0.461 240 F N 1.550 121.325 119.950 -0.290 0.000 2.562 240 F HA 0.786 5.313 4.527 -0.000 0.000 0.319 240 F C 0.209 175.933 175.800 -0.127 0.000 1.154 240 F CA -1.076 56.748 58.000 -0.293 0.000 0.931 240 F CB 2.276 40.933 39.000 -0.572 0.000 1.198 240 F HN 0.947 nan 8.300 nan 0.000 0.444 241 G N 1.978 110.876 108.800 0.163 0.000 2.619 241 G HA2 0.659 4.619 3.960 0.000 0.000 0.296 241 G HA3 0.659 4.619 3.960 0.000 0.000 0.296 241 G C -1.897 173.075 174.900 0.121 0.000 1.334 241 G CA -1.096 44.066 45.100 0.104 0.000 0.934 241 G HN 0.771 nan 8.290 nan 0.000 0.476 242 N N -1.408 117.347 118.700 0.091 0.000 2.405 242 N HA 0.556 5.296 4.740 0.000 0.000 0.274 242 N C -1.757 173.895 175.510 0.236 0.000 1.170 242 N CA -0.943 52.208 53.050 0.168 0.000 0.848 242 N CB 2.206 40.786 38.487 0.155 0.000 1.629 242 N HN 0.643 nan 8.380 nan 0.000 0.481 243 Y N 0.199 120.600 120.300 0.168 0.000 2.477 243 Y HA 0.714 5.264 4.550 -0.000 0.000 0.347 243 Y C -1.535 174.456 175.900 0.150 0.000 0.981 243 Y CA -0.418 57.818 58.100 0.226 0.000 1.033 243 Y CB 2.456 41.085 38.460 0.282 0.000 1.245 243 Y HN 0.683 nan 8.280 nan 0.000 0.455 244 T N 5.304 119.445 114.554 -0.688 0.000 2.949 244 T HA 0.513 4.863 4.350 0.000 0.000 0.300 244 T C 0.132 174.329 174.700 -0.839 0.000 0.988 244 T CA -0.315 61.448 62.100 -0.561 0.000 0.993 244 T CB 1.046 69.796 68.868 -0.195 0.000 0.984 244 T HN 0.998 nan 8.240 nan 0.000 0.442 245 G N 1.166 109.538 108.800 -0.713 0.000 2.531 245 G HA2 0.782 4.742 3.960 0.000 0.000 0.253 245 G HA3 0.782 4.742 3.960 0.000 0.000 0.253 245 G C 0.414 175.300 174.900 -0.024 0.000 1.439 245 G CA 0.024 44.964 45.100 -0.267 0.000 1.056 245 G HN 1.252 nan 8.290 nan 0.000 0.555 246 G N -3.033 105.842 108.800 0.126 0.000 2.612 246 G HA2 0.256 4.216 3.960 0.000 0.000 0.686 246 G HA3 0.256 4.216 3.960 0.000 0.000 0.686 246 G C 0.636 175.704 174.900 0.280 0.000 1.274 246 G CA 0.685 45.876 45.100 0.152 0.000 0.849 246 G HN 1.614 nan 8.290 nan 0.000 0.595 247 T N -4.329 110.374 114.554 0.248 0.000 3.033 247 T HA 0.265 4.615 4.350 0.000 0.000 0.248 247 T C 1.879 176.786 174.700 0.345 0.000 1.040 247 T CA 2.098 64.392 62.100 0.324 0.000 1.133 247 T CB 0.071 69.014 68.868 0.125 0.000 0.895 247 T HN 1.931 nan 8.240 nan 0.000 0.465 248 T N 0.291 114.967 114.554 0.203 0.000 3.252 248 T HA 0.279 4.629 4.350 0.000 0.000 0.286 248 T C 0.147 174.914 174.700 0.112 0.000 1.013 248 T CA -0.451 61.744 62.100 0.159 0.000 0.914 248 T CB -0.407 68.524 68.868 0.105 0.000 1.131 248 T HN 0.218 nan 8.240 nan 0.000 0.529 249 T N 5.141 119.757 114.554 0.103 0.000 2.871 249 T HA 0.219 4.569 4.350 0.000 0.000 0.296 249 T C -2.545 172.182 174.700 0.045 0.000 0.998 249 T CA -0.485 61.649 62.100 0.056 0.000 1.162 249 T CB 0.341 69.225 68.868 0.028 0.000 0.947 249 T HN 0.197 nan 8.240 nan 0.000 0.536 250 P HA 0.207 nan 4.420 nan 0.000 0.267 250 P C -2.414 174.903 177.300 0.029 0.000 1.205 250 P CA -1.154 61.968 63.100 0.035 0.000 0.765 250 P CB -0.217 31.502 31.700 0.030 0.000 0.828 251 P HA 0.166 nan 4.420 nan 0.000 0.275 251 P C -0.804 176.521 177.300 0.041 0.000 1.227 251 P CA 0.180 63.302 63.100 0.037 0.000 0.781 251 P CB 0.644 32.367 31.700 0.038 0.000 0.906 252 V N 4.392 124.334 119.914 0.046 0.000 2.789 252 V HA 0.624 4.744 4.120 0.000 0.000 0.311 252 V C -0.540 175.565 176.094 0.019 0.000 1.073 252 V CA -0.539 61.780 62.300 0.031 0.000 0.921 252 V CB 1.986 33.820 31.823 0.019 0.000 1.009 252 V HN 0.369 nan 8.190 nan 0.000 0.426 253 L N 3.646 124.881 121.223 0.019 0.000 2.545 253 L HA 0.680 5.020 4.340 0.000 0.000 0.258 253 L C -1.144 175.758 176.870 0.054 0.000 0.942 253 L CA -0.064 54.777 54.840 0.002 0.000 0.855 253 L CB 2.532 44.602 42.059 0.018 0.000 1.374 253 L HN 0.690 nan 8.230 nan 0.000 0.411 254 Q N 2.860 122.669 119.800 0.014 0.000 2.348 254 Q HA 0.839 5.179 4.340 0.000 0.000 0.271 254 Q C -1.632 174.411 176.000 0.072 0.000 1.067 254 Q CA -0.159 55.618 55.803 -0.043 0.000 0.839 254 Q CB 2.293 30.974 28.738 -0.096 0.000 1.354 254 Q HN 0.434 nan 8.270 nan 0.000 0.447 255 F N -2.082 117.811 119.950 -0.096 0.000 2.605 255 F HA 0.819 5.346 4.527 0.000 0.000 0.320 255 F C -0.829 174.918 175.800 -0.088 0.000 1.159 255 F CA -0.710 57.228 58.000 -0.103 0.000 0.999 255 F CB 1.561 40.499 39.000 -0.104 0.000 1.258 255 F HN 0.390 nan 8.300 nan 0.000 0.464 256 T N 1.558 116.117 114.554 0.008 0.000 2.885 256 T HA 0.291 4.641 4.350 0.000 0.000 0.322 256 T C -0.559 174.132 174.700 -0.016 0.000 1.387 256 T CA -0.555 61.520 62.100 -0.043 0.000 1.041 256 T CB 1.283 70.090 68.868 -0.103 0.000 1.287 256 T HN 0.905 nan 8.240 nan 0.000 0.491 257 N N 1.233 119.923 118.700 -0.017 0.000 2.268 257 N HA 0.055 4.795 4.740 0.000 0.000 0.204 257 N C 1.070 176.570 175.510 -0.016 0.000 1.124 257 N CA 0.566 53.609 53.050 -0.013 0.000 0.838 257 N CB 0.008 38.484 38.487 -0.018 0.000 0.994 257 N HN 0.648 nan 8.380 nan 0.000 0.489 258 T N -3.045 111.492 114.554 -0.029 0.000 3.054 258 T HA 0.260 4.610 4.350 0.000 0.000 0.255 258 T C 0.168 174.849 174.700 -0.033 0.000 1.035 258 T CA -0.514 61.569 62.100 -0.029 0.000 0.941 258 T CB -0.123 68.724 68.868 -0.035 0.000 1.026 258 T HN 0.069 nan 8.240 nan 0.000 0.533 259 L N 2.546 123.744 121.223 -0.041 0.000 2.272 259 L HA 0.599 4.939 4.340 0.000 0.000 0.289 259 L C -0.788 176.051 176.870 -0.053 0.000 1.032 259 L CA -0.000 54.809 54.840 -0.051 0.000 0.810 259 L CB 1.513 43.530 42.059 -0.069 0.000 1.205 259 L HN 0.042 nan 8.230 nan 0.000 0.422 260 T N 3.109 117.638 114.554 -0.041 0.000 2.771 260 T HA 0.405 4.755 4.350 0.000 0.000 0.281 260 T C -0.198 174.476 174.700 -0.043 0.000 0.982 260 T CA -0.350 61.729 62.100 -0.035 0.000 0.978 260 T CB 0.949 69.810 68.868 -0.011 0.000 0.930 260 T HN 0.600 nan 8.240 nan 0.000 0.447 261 T N 3.376 117.896 114.554 -0.057 0.000 2.733 261 T HA 0.343 4.693 4.350 0.000 0.000 0.294 261 T C 0.434 175.139 174.700 0.008 0.000 0.956 261 T CA -0.480 61.578 62.100 -0.071 0.000 0.987 261 T CB 0.573 69.354 68.868 -0.146 0.000 0.920 261 T HN 0.323 nan 8.240 nan 0.000 0.470 262 V N 5.638 125.572 119.914 0.033 0.000 2.555 262 V HA 0.145 4.265 4.120 0.000 0.000 0.286 262 V C 1.127 177.304 176.094 0.138 0.000 1.044 262 V CA 0.051 62.395 62.300 0.074 0.000 1.026 262 V CB 0.765 32.625 31.823 0.062 0.000 0.981 262 V HN 0.856 nan 8.190 nan 0.000 0.480 263 L N 5.075 126.380 121.223 0.137 0.000 2.640 263 L HA 0.300 4.640 4.340 0.000 0.000 0.230 263 L C 0.398 177.334 176.870 0.110 0.000 1.123 263 L CA 0.082 55.023 54.840 0.168 0.000 0.900 263 L CB 0.028 42.188 42.059 0.168 0.000 1.146 263 L HN 0.464 nan 8.230 nan 0.000 0.484 264 L N 1.127 122.402 121.223 0.086 0.000 2.416 264 L HA 0.090 4.431 4.340 0.000 0.000 0.272 264 L C 0.315 177.213 176.870 0.047 0.000 1.161 264 L CA -0.524 54.353 54.840 0.060 0.000 0.845 264 L CB 0.346 42.437 42.059 0.052 0.000 1.119 264 L HN 0.150 nan 8.230 nan 0.000 0.464 265 D N 1.598 122.016 120.400 0.030 0.000 2.440 265 D HA -0.030 4.610 4.640 0.000 0.000 0.269 265 D C 1.029 177.338 176.300 0.015 0.000 1.249 265 D CA -0.506 53.502 54.000 0.013 0.000 1.055 265 D CB 0.298 41.097 40.800 -0.001 0.000 1.104 265 D HN 0.601 nan 8.370 nan 0.000 0.561 266 E N -0.173 120.031 120.200 0.006 0.000 2.267 266 E HA -0.254 4.096 4.350 0.000 0.000 0.197 266 E C 0.248 176.855 176.600 0.011 0.000 0.998 266 E CA 1.000 57.405 56.400 0.008 0.000 0.830 266 E CB -0.564 29.137 29.700 0.002 0.000 0.751 266 E HN 0.409 nan 8.360 nan 0.000 0.491 267 N N 0.525 119.233 118.700 0.012 0.000 2.268 267 N HA 0.107 4.847 4.740 0.000 0.000 0.204 267 N C 0.729 176.252 175.510 0.020 0.000 1.124 267 N CA 0.762 53.821 53.050 0.015 0.000 0.838 267 N CB 1.016 39.510 38.487 0.013 0.000 0.994 267 N HN 0.425 nan 8.380 nan 0.000 0.489 268 G N 0.294 109.108 108.800 0.024 0.000 2.147 268 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 268 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 268 G C -0.249 174.672 174.900 0.034 0.000 1.005 268 G CA 0.207 45.325 45.100 0.030 0.000 0.713 268 G HN 0.183 nan 8.290 nan 0.000 0.515 269 V N 0.293 120.226 119.914 0.032 0.000 2.448 269 V HA 0.805 4.925 4.120 0.000 0.000 0.295 269 V C 1.037 177.155 176.094 0.039 0.000 1.025 269 V CA -0.160 62.161 62.300 0.035 0.000 0.859 269 V CB 1.434 33.274 31.823 0.030 0.000 0.988 269 V HN 0.667 nan 8.190 nan 0.000 0.431 270 G N 4.784 113.614 108.800 0.050 0.000 2.537 270 G HA2 0.605 4.565 3.960 0.000 0.000 0.297 270 G HA3 0.605 4.565 3.960 0.000 0.000 0.297 270 G C -2.863 172.071 174.900 0.055 0.000 1.310 270 G CA -1.681 43.454 45.100 0.059 0.000 1.027 270 G HN 0.548 nan 8.290 nan 0.000 0.505 271 P HA 0.193 nan 4.420 nan 0.000 0.268 271 P C -0.596 176.746 177.300 0.070 0.000 1.205 271 P CA 0.213 63.346 63.100 0.056 0.000 0.771 271 P CB 0.595 32.333 31.700 0.063 0.000 0.858 272 L N 3.008 124.268 121.223 0.062 0.000 2.313 272 L HA 0.354 4.694 4.340 0.000 0.000 0.283 272 L C -0.113 176.808 176.870 0.084 0.000 1.013 272 L CA -0.773 54.112 54.840 0.075 0.000 0.816 272 L CB 1.465 43.555 42.059 0.052 0.000 1.236 272 L HN 0.339 nan 8.230 nan 0.000 0.419 273 C N 3.672 123.044 119.300 0.121 0.000 2.423 273 C HA 0.055 4.515 4.460 0.000 0.000 0.378 273 C C 1.878 176.928 174.990 0.100 0.000 1.068 273 C CA -0.664 58.427 59.018 0.123 0.000 1.371 273 C CB -1.215 26.619 27.740 0.158 0.000 1.856 273 C HN 0.869 nan 8.230 nan 0.000 0.523 274 K N 1.813 122.256 120.400 0.072 0.000 2.097 274 K HA -0.063 4.257 4.320 0.000 0.000 0.205 274 K C 1.631 178.263 176.600 0.053 0.000 1.050 274 K CA 1.752 58.069 56.287 0.050 0.000 0.938 274 K CB -0.106 32.413 32.500 0.032 0.000 0.718 274 K HN 0.590 nan 8.250 nan 0.000 0.442 275 G N 0.885 109.726 108.800 0.067 0.000 3.284 275 G HA2 0.024 3.984 3.960 0.000 0.000 0.236 275 G HA3 0.024 3.984 3.960 0.000 0.000 0.236 275 G C -0.632 174.305 174.900 0.062 0.000 1.158 275 G CA -0.306 44.831 45.100 0.061 0.000 0.774 275 G HN 0.423 nan 8.290 nan 0.000 0.545 276 E N -1.361 118.888 120.200 0.083 0.000 2.586 276 E HA -0.157 4.193 4.350 0.000 0.000 0.259 276 E C 0.621 177.236 176.600 0.025 0.000 1.107 276 E CA 0.281 56.741 56.400 0.100 0.000 0.754 276 E CB -1.478 28.289 29.700 0.111 0.000 1.335 276 E HN 0.500 nan 8.360 nan 0.000 0.411 277 G N 0.730 109.528 108.800 -0.002 0.000 2.683 277 G HA2 0.539 4.499 3.960 0.000 0.000 0.299 277 G HA3 0.539 4.499 3.960 0.000 0.000 0.299 277 G C -0.983 173.815 174.900 -0.171 0.000 1.432 277 G CA -0.812 44.208 45.100 -0.134 0.000 0.978 277 G HN 0.031 nan 8.290 nan 0.000 0.513 278 L N 2.473 123.550 121.223 -0.243 0.000 2.290 278 L HA 0.601 4.941 4.340 0.000 0.000 0.284 278 L C -1.099 175.572 176.870 -0.333 0.000 1.078 278 L CA -0.940 53.788 54.840 -0.187 0.000 0.815 278 L CB 0.266 42.215 42.059 -0.184 0.000 1.162 278 L HN 0.481 nan 8.230 nan 0.000 0.435 279 Y N 5.629 125.857 120.300 -0.121 0.000 2.328 279 Y HA 0.546 5.096 4.550 -0.000 0.000 0.337 279 Y C -0.340 175.456 175.900 -0.173 0.000 1.008 279 Y CA -0.456 57.556 58.100 -0.145 0.000 1.129 279 Y CB 1.222 39.604 38.460 -0.130 0.000 1.185 279 Y HN 0.383 nan 8.280 nan 0.000 0.476 280 L N 3.524 124.660 121.223 -0.145 0.000 2.333 280 L HA 0.660 5.000 4.340 0.000 0.000 0.280 280 L C -0.557 176.228 176.870 -0.142 0.000 1.004 280 L CA -0.489 54.150 54.840 -0.335 0.000 0.820 280 L CB 1.750 43.305 42.059 -0.839 0.000 1.247 280 L HN 0.569 nan 8.230 nan 0.000 0.416 281 S N 1.676 117.414 115.700 0.063 0.000 2.549 281 S HA 0.827 5.297 4.470 0.000 0.000 0.280 281 S C -0.786 174.131 174.600 0.529 0.000 1.109 281 S CA -0.737 57.596 58.200 0.223 0.000 0.905 281 S CB 2.280 65.511 63.200 0.052 0.000 1.081 281 S HN 0.863 nan 8.310 nan 0.000 0.477 282 C N -0.224 119.440 119.300 0.608 0.000 3.253 282 C HA 0.881 5.341 4.460 0.000 0.000 0.342 282 C C -1.459 173.705 174.990 0.291 0.000 1.306 282 C CA -0.741 58.606 59.018 0.549 0.000 1.207 282 C CB 0.520 28.586 27.740 0.543 0.000 1.479 282 C HN 0.997 nan 8.230 nan 0.000 0.469 283 V N 1.206 121.147 119.914 0.044 0.000 2.817 283 V HA 0.717 4.837 4.120 0.000 0.000 0.303 283 V C -1.954 174.079 176.094 -0.101 0.000 1.151 283 V CA 0.079 62.299 62.300 -0.135 0.000 0.929 283 V CB 2.039 33.602 31.823 -0.432 0.000 1.030 283 V HN 1.036 nan 8.190 nan 0.000 0.427 284 D N 7.201 127.552 120.400 -0.081 0.000 2.405 284 D HA 0.387 5.027 4.640 0.000 0.000 0.264 284 D C -0.459 175.728 176.300 -0.189 0.000 1.240 284 D CA 0.029 53.977 54.000 -0.086 0.000 0.893 284 D CB 1.597 42.473 40.800 0.127 0.000 1.198 284 D HN 0.489 nan 8.370 nan 0.000 0.514 285 I N 2.065 122.439 120.570 -0.327 0.000 2.325 285 I HA 0.120 4.290 4.170 0.000 0.000 0.291 285 I C 1.571 177.539 176.117 -0.248 0.000 1.019 285 I CA -0.318 60.836 61.300 -0.242 0.000 1.302 285 I CB 1.292 39.147 38.000 -0.242 0.000 1.401 285 I HN 0.105 nan 8.210 nan 0.000 0.485 286 M N 4.159 123.686 119.600 -0.121 0.000 2.465 286 M HA 0.307 4.787 4.480 0.000 0.000 0.249 286 M C 0.909 177.162 176.300 -0.079 0.000 1.130 286 M CA 0.206 55.470 55.300 -0.061 0.000 1.067 286 M CB -0.427 32.149 32.600 -0.041 0.000 1.394 286 M HN 0.884 nan 8.290 nan 0.000 0.483 287 G N -0.745 107.980 108.800 -0.124 0.000 2.250 287 G HA2 0.009 3.969 3.960 0.000 0.000 0.252 287 G HA3 0.009 3.969 3.960 0.000 0.000 0.252 287 G C -1.976 172.764 174.900 -0.266 0.000 1.325 287 G CA -0.937 43.973 45.100 -0.317 0.000 1.091 287 G HN 0.230 nan 8.290 nan 0.000 0.476 288 W N 0.676 122.054 121.300 0.130 0.000 2.962 288 W HA 0.694 5.354 4.660 0.000 0.000 0.341 288 W C 0.364 176.952 176.519 0.116 0.000 1.155 288 W CA -0.706 56.704 57.345 0.110 0.000 1.165 288 W CB 1.888 31.333 29.460 -0.025 0.000 1.435 288 W HN 0.941 nan 8.180 nan 0.000 0.546 289 R N 0.484 121.241 120.500 0.428 0.000 2.664 289 R HA 0.773 5.113 4.340 0.000 0.000 0.286 289 R C -1.151 175.173 176.300 0.041 0.000 0.967 289 R CA -0.712 55.525 56.100 0.228 0.000 0.933 289 R CB 2.118 32.552 30.300 0.225 0.000 1.146 289 R HN 0.249 nan 8.270 nan 0.000 0.468 290 V N 0.257 120.104 119.914 -0.112 0.000 2.656 290 V HA 0.516 4.636 4.120 0.000 0.000 0.307 290 V C 0.121 176.151 176.094 -0.106 0.000 1.051 290 V CA -0.288 61.877 62.300 -0.224 0.000 0.893 290 V CB 1.871 33.317 31.823 -0.628 0.000 0.999 290 V HN 1.085 nan 8.190 nan 0.000 0.426 291 T N 3.047 117.582 114.554 -0.031 0.000 2.726 291 T HA 0.351 4.701 4.350 0.000 0.000 0.294 291 T C 0.859 175.501 174.700 -0.095 0.000 1.013 291 T CA -0.066 62.014 62.100 -0.034 0.000 0.996 291 T CB 0.604 69.511 68.868 0.064 0.000 1.016 291 T HN 0.833 nan 8.240 nan 0.000 0.529 292 R N 0.541 120.949 120.500 -0.153 0.000 2.313 292 R HA 0.161 4.501 4.340 0.000 0.000 0.199 292 R C -0.003 176.191 176.300 -0.177 0.000 0.958 292 R CA 0.038 56.009 56.100 -0.214 0.000 1.047 292 R CB -0.040 30.032 30.300 -0.379 0.000 0.955 292 R HN 0.501 nan 8.270 nan 0.000 0.481 293 N N 0.646 119.273 118.700 -0.121 0.000 2.518 293 N HA 0.072 4.812 4.740 0.000 0.000 0.254 293 N C -0.926 174.532 175.510 -0.087 0.000 0.979 293 N CA -0.463 52.472 53.050 -0.192 0.000 0.930 293 N CB 1.059 39.490 38.487 -0.094 0.000 1.152 293 N HN 0.020 nan 8.380 nan 0.000 0.505 294 Y N 0.172 120.465 120.300 -0.012 0.000 3.721 294 Y HA -0.282 4.268 4.550 -0.000 0.000 0.218 294 Y C 0.048 175.942 175.900 -0.010 0.000 1.188 294 Y CA 0.245 58.336 58.100 -0.015 0.000 1.607 294 Y CB -2.380 36.071 38.460 -0.015 0.000 1.496 294 Y HN 0.584 nan 8.280 nan 0.000 0.626 295 D N -2.345 118.104 120.400 0.082 0.000 2.737 295 D HA -0.162 4.478 4.640 0.000 0.000 0.233 295 D C -0.087 176.301 176.300 0.146 0.000 1.155 295 D CA 1.084 55.128 54.000 0.072 0.000 0.667 295 D CB -1.008 39.851 40.800 0.099 0.000 1.060 295 D HN 0.282 nan 8.370 nan 0.000 0.427 296 V N 0.948 120.929 119.914 0.112 0.000 2.529 296 V HA -0.010 4.110 4.120 0.000 0.000 0.292 296 V C 0.874 177.019 176.094 0.085 0.000 1.028 296 V CA 0.348 62.701 62.300 0.089 0.000 1.074 296 V CB 0.600 32.468 31.823 0.075 0.000 0.958 296 V HN 0.218 nan 8.190 nan 0.000 0.481 297 H N 3.616 122.546 119.070 -0.234 0.000 2.467 297 H HA 0.569 5.125 4.556 -0.000 0.000 0.331 297 H C -0.106 175.076 175.328 -0.244 0.000 1.120 297 H CA -0.376 55.530 56.048 -0.236 0.000 1.270 297 H CB 0.738 30.131 29.762 -0.615 0.000 1.466 297 H HN 0.650 nan 8.280 nan 0.000 0.504 298 H N 2.231 121.435 119.070 0.223 0.000 2.744 298 H HA 0.030 4.586 4.556 -0.000 0.000 0.339 298 H C -0.609 175.064 175.328 0.577 0.000 1.004 298 H CA -0.752 55.513 56.048 0.360 0.000 1.257 298 H CB 0.906 30.871 29.762 0.339 0.000 1.552 298 H HN 0.616 nan 8.280 nan 0.000 0.522 299 W N 2.359 124.031 121.300 0.622 0.000 2.158 299 W HA 0.153 4.813 4.660 0.000 0.000 0.339 299 W C 0.856 177.570 176.519 0.326 0.000 1.294 299 W CA -0.055 57.529 57.345 0.398 0.000 1.231 299 W CB 0.501 30.106 29.460 0.241 0.000 1.143 299 W HN 0.340 nan 8.180 nan 0.000 0.571 300 R N 1.922 122.621 120.500 0.331 0.000 2.480 300 R HA 0.670 5.010 4.340 0.000 0.000 0.306 300 R C -0.487 175.709 176.300 -0.174 0.000 0.958 300 R CA -0.644 55.355 56.100 -0.169 0.000 0.861 300 R CB 1.061 31.120 30.300 -0.403 0.000 1.171 300 R HN 0.553 nan 8.270 nan 0.000 0.445 301 G N 3.162 111.799 108.800 -0.270 0.000 2.498 301 G HA2 0.678 4.638 3.960 0.000 0.000 0.312 301 G HA3 0.678 4.638 3.960 0.000 0.000 0.312 301 G C -1.454 173.312 174.900 -0.224 0.000 1.230 301 G CA -0.667 44.320 45.100 -0.188 0.000 0.968 301 G HN 0.446 nan 8.290 nan 0.000 0.481 302 L N 1.297 122.440 121.223 -0.134 0.000 2.354 302 L HA 0.523 4.863 4.340 0.000 0.000 0.264 302 L C -2.089 174.749 176.870 -0.052 0.000 1.008 302 L CA -2.166 52.601 54.840 -0.122 0.000 0.819 302 L CB 3.235 45.230 42.059 -0.106 0.000 1.339 302 L HN 0.349 nan 8.230 nan 0.000 0.420 303 P HA 0.146 nan 4.420 nan 0.000 0.275 303 P C -1.379 175.959 177.300 0.063 0.000 1.228 303 P CA -0.437 62.694 63.100 0.051 0.000 0.786 303 P CB 1.224 32.957 31.700 0.057 0.000 0.927 304 R N 2.368 122.953 120.500 0.142 0.000 2.534 304 R HA 0.364 4.704 4.340 0.000 0.000 0.301 304 R C -1.338 175.074 176.300 0.186 0.000 0.961 304 R CA -0.821 55.319 56.100 0.066 0.000 0.871 304 R CB 0.900 31.193 30.300 -0.012 0.000 1.170 304 R HN 0.476 nan 8.270 nan 0.000 0.446 305 Y N 4.579 124.839 120.300 -0.066 0.000 2.334 305 Y HA 0.496 5.046 4.550 -0.000 0.000 0.328 305 Y C -1.648 174.186 175.900 -0.110 0.000 1.130 305 Y CA -0.523 57.609 58.100 0.053 0.000 1.163 305 Y CB 0.889 39.352 38.460 0.005 0.000 1.207 305 Y HN 0.497 nan 8.280 nan 0.000 0.471 306 F N 4.379 123.892 119.950 -0.730 0.000 2.556 306 F HA 0.473 5.000 4.527 -0.000 0.000 0.314 306 F C -0.657 174.648 175.800 -0.826 0.000 1.106 306 F CA -1.075 56.572 58.000 -0.589 0.000 0.911 306 F CB 2.192 41.023 39.000 -0.282 0.000 1.190 306 F HN 0.369 nan 8.300 nan 0.000 0.448 307 K N 4.092 124.304 120.400 -0.312 0.000 2.664 307 K HA 0.601 4.921 4.320 0.000 0.000 0.234 307 K C -1.763 174.804 176.600 -0.054 0.000 0.980 307 K CA -0.365 55.809 56.287 -0.188 0.000 0.996 307 K CB 0.646 33.113 32.500 -0.056 0.000 1.190 307 K HN 0.558 nan 8.250 nan 0.000 0.479 308 I N 2.432 122.976 120.570 -0.044 0.000 2.365 308 I HA 0.209 4.379 4.170 0.000 0.000 0.291 308 I C 0.191 176.288 176.117 -0.033 0.000 1.004 308 I CA -0.182 61.109 61.300 -0.015 0.000 1.311 308 I CB 1.955 39.943 38.000 -0.021 0.000 1.401 308 I HN 0.399 nan 8.210 nan 0.000 0.491 309 T N 7.320 121.873 114.554 -0.003 0.000 2.767 309 T HA 0.710 5.060 4.350 0.000 0.000 0.284 309 T C -0.264 174.446 174.700 0.017 0.000 0.973 309 T CA -0.351 61.750 62.100 0.002 0.000 0.996 309 T CB 0.412 69.294 68.868 0.024 0.000 0.927 309 T HN 0.206 nan 8.240 nan 0.000 0.456 310 L N 3.527 124.754 121.223 0.007 0.000 2.323 310 L HA 0.790 5.130 4.340 0.000 0.000 0.265 310 L C 0.114 177.142 176.870 0.263 0.000 1.012 310 L CA -1.083 53.811 54.840 0.090 0.000 0.820 310 L CB 1.845 43.863 42.059 -0.068 0.000 1.334 310 L HN 0.608 nan 8.230 nan 0.000 0.427 311 R N -0.229 120.497 120.500 0.376 0.000 2.774 311 R HA 0.620 4.960 4.340 0.000 0.000 0.272 311 R C -1.497 174.880 176.300 0.129 0.000 1.000 311 R CA -1.096 55.180 56.100 0.293 0.000 0.906 311 R CB 1.657 32.029 30.300 0.119 0.000 1.227 311 R HN 0.349 nan 8.270 nan 0.000 0.468 312 K N 1.479 121.740 120.400 -0.232 0.000 2.249 312 K HA 0.266 4.586 4.320 0.000 0.000 0.280 312 K C -0.423 175.954 176.600 -0.371 0.000 1.033 312 K CA -0.595 55.359 56.287 -0.556 0.000 0.946 312 K CB 1.152 33.173 32.500 -0.798 0.000 1.005 312 K HN 0.388 nan 8.250 nan 0.000 0.469 313 R N 2.045 122.338 120.500 -0.346 0.000 2.621 313 R HA 0.267 4.607 4.340 0.000 0.000 0.292 313 R C -1.692 174.484 176.300 -0.208 0.000 0.969 313 R CA -0.495 55.483 56.100 -0.202 0.000 0.887 313 R CB 0.770 31.032 30.300 -0.063 0.000 1.180 313 R HN 0.524 nan 8.270 nan 0.000 0.450 314 W N 5.087 126.348 121.300 -0.066 0.000 2.287 314 W HA 0.395 5.055 4.660 0.000 0.000 0.313 314 W C -0.097 176.396 176.519 -0.042 0.000 1.267 314 W CA -0.326 56.984 57.345 -0.059 0.000 1.201 314 W CB 1.223 30.654 29.460 -0.047 0.000 1.196 314 W HN 0.323 nan 8.180 nan 0.000 0.536 315 V N 0.969 121.015 119.914 0.220 0.000 3.040 315 V HA 0.582 4.702 4.120 0.000 0.000 0.312 315 V C -0.147 176.009 176.094 0.103 0.000 1.115 315 V CA -1.772 60.598 62.300 0.118 0.000 0.998 315 V CB 1.536 33.395 31.823 0.060 0.000 1.042 315 V HN 0.364 nan 8.190 nan 0.000 0.433 316 K N 0.000 120.437 120.400 0.061 0.000 2.780 316 K HA 0.000 4.320 4.320 0.000 0.000 0.191 316 K CA 0.000 56.310 56.287 0.039 0.000 0.838 316 K CB 0.000 32.513 32.500 0.022 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543