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 1vps_1_E 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 0.000 174.907 174.900 0.011 0.000 0.946 32 G CA 0.000 45.107 45.100 0.012 0.000 0.502 33 G N -0.897 107.910 108.800 0.011 0.000 2.467 33 G HA2 0.492 4.452 3.960 -0.000 0.000 0.257 33 G HA3 0.492 4.452 3.960 -0.000 0.000 0.257 33 G C 0.256 175.164 174.900 0.014 0.000 1.227 33 G CA -0.396 44.710 45.100 0.010 0.000 0.835 33 G HN 0.534 nan 8.290 nan 0.000 0.556 34 M N 1.573 121.180 119.600 0.012 0.000 3.706 34 M HA 0.180 4.660 4.480 -0.000 0.000 0.204 34 M C 0.441 176.751 176.300 0.017 0.000 1.455 34 M CA -0.373 54.935 55.300 0.014 0.000 1.659 34 M CB -0.930 31.675 32.600 0.009 0.000 1.076 34 M HN 0.575 nan 8.290 nan 0.000 0.577 35 E N 0.757 120.970 120.200 0.022 0.000 2.133 35 E HA 0.354 4.704 4.350 -0.000 0.000 0.274 35 E C -1.232 175.391 176.600 0.038 0.000 0.930 35 E CA -0.575 55.840 56.400 0.024 0.000 0.770 35 E CB 1.195 30.906 29.700 0.019 0.000 1.104 35 E HN 0.224 nan 8.360 nan 0.000 0.403 36 V N 6.469 126.405 119.914 0.037 0.000 2.508 36 V HA 0.141 4.261 4.120 -0.000 0.000 0.281 36 V C 0.733 176.863 176.094 0.060 0.000 1.041 36 V CA 0.138 62.467 62.300 0.049 0.000 1.016 36 V CB 0.595 32.441 31.823 0.040 0.000 0.984 36 V HN 0.714 nan 8.190 nan 0.000 0.478 37 L N 2.350 123.630 121.223 0.095 0.000 2.727 37 L HA 0.601 4.941 4.340 -0.000 0.000 0.210 37 L C 0.050 176.999 176.870 0.132 0.000 1.934 37 L CA -0.867 54.035 54.840 0.104 0.000 2.874 37 L CB 0.367 42.496 42.059 0.117 0.000 2.806 37 L HN 0.423 nan 8.230 nan 0.000 0.676 38 D N 0.230 120.747 120.400 0.195 0.000 2.387 38 D HA 0.418 5.058 4.640 -0.000 0.000 0.251 38 D C -0.468 175.999 176.300 0.278 0.000 1.141 38 D CA -0.197 53.934 54.000 0.218 0.000 0.987 38 D CB 0.837 41.759 40.800 0.203 0.000 1.116 38 D HN 0.093 nan 8.370 nan 0.000 0.491 39 L N 0.767 122.096 121.223 0.177 0.000 2.326 39 L HA 0.250 4.590 4.340 -0.000 0.000 0.278 39 L C -0.043 176.881 176.870 0.090 0.000 1.092 39 L CA -0.888 53.998 54.840 0.077 0.000 0.810 39 L CB 1.025 43.115 42.059 0.051 0.000 1.153 39 L HN -0.011 nan 8.230 nan 0.000 0.439 40 V N 2.115 121.932 119.914 -0.163 0.000 2.637 40 V HA 0.175 4.294 4.120 -0.000 0.000 0.296 40 V C 0.718 176.783 176.094 -0.048 0.000 1.046 40 V CA -0.233 61.933 62.300 -0.224 0.000 1.066 40 V CB 1.082 32.504 31.823 -0.668 0.000 0.968 40 V HN 0.953 nan 8.190 nan 0.000 0.483 41 T N 1.331 115.921 114.554 0.060 0.000 2.949 41 T HA 0.918 5.268 4.350 -0.000 0.000 0.287 41 T C 0.138 174.857 174.700 0.031 0.000 1.034 41 T CA -0.049 62.078 62.100 0.045 0.000 1.018 41 T CB 1.838 70.749 68.868 0.071 0.000 1.135 41 T HN 1.775 nan 8.240 nan 0.000 0.532 42 G N 0.767 109.583 108.800 0.026 0.000 2.434 42 G HA2 0.160 4.120 3.960 -0.000 0.000 0.671 42 G HA3 0.160 4.120 3.960 -0.000 0.000 0.671 42 G C -3.150 171.759 174.900 0.014 0.000 1.280 42 G CA -1.087 44.027 45.100 0.022 0.000 0.975 42 G HN 0.836 nan 8.290 nan 0.000 0.510 43 P HA 0.348 nan 4.420 nan 0.000 0.264 43 P C -0.315 176.995 177.300 0.018 0.000 1.193 43 P CA 1.010 64.121 63.100 0.019 0.000 0.763 43 P CB 0.307 32.019 31.700 0.018 0.000 0.810 44 D N 0.835 121.258 120.400 0.038 0.000 2.945 44 D HA -0.148 4.492 4.640 -0.000 0.000 0.225 44 D C 0.775 177.120 176.300 0.076 0.000 1.158 44 D CA 1.531 55.574 54.000 0.070 0.000 0.805 44 D CB -1.769 39.072 40.800 0.069 0.000 1.098 44 D HN 0.503 nan 8.370 nan 0.000 0.426 45 S N -2.053 113.666 115.700 0.033 0.000 2.496 45 S HA 0.223 4.693 4.470 -0.000 0.000 0.224 45 S C 0.858 175.516 174.600 0.096 0.000 0.996 45 S CA 0.064 58.247 58.200 -0.029 0.000 0.927 45 S CB 0.872 64.037 63.200 -0.058 0.000 0.774 45 S HN 0.167 nan 8.310 nan 0.000 0.524 46 V N 0.540 120.557 119.914 0.171 0.000 2.823 46 V HA 0.783 4.903 4.120 -0.000 0.000 0.312 46 V C -0.216 175.992 176.094 0.189 0.000 1.072 46 V CA -0.421 62.005 62.300 0.210 0.000 0.937 46 V CB 1.876 33.765 31.823 0.110 0.000 1.013 46 V HN 0.380 nan 8.190 nan 0.000 0.430 47 T N 2.337 116.956 114.554 0.108 0.000 2.792 47 T HA 0.518 4.867 4.350 -0.000 0.000 0.303 47 T C -1.750 172.897 174.700 -0.089 0.000 1.310 47 T CA -0.462 61.618 62.100 -0.033 0.000 1.007 47 T CB 2.103 70.868 68.868 -0.172 0.000 1.335 47 T HN 0.764 nan 8.240 nan 0.000 0.504 48 E N 1.472 121.617 120.200 -0.093 0.000 2.266 48 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 48 E C -1.049 175.484 176.600 -0.111 0.000 0.879 48 E CA -0.900 55.452 56.400 -0.080 0.000 0.762 48 E CB 1.690 31.374 29.700 -0.026 0.000 1.199 48 E HN 0.356 nan 8.360 nan 0.000 0.422 49 I N 2.288 122.787 120.570 -0.119 0.000 2.498 49 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 49 I C -0.136 175.917 176.117 -0.106 0.000 1.032 49 I CA -0.468 60.753 61.300 -0.132 0.000 1.073 49 I CB 1.721 39.608 38.000 -0.189 0.000 1.251 49 I HN 0.514 nan 8.210 nan 0.000 0.426 50 E N 3.752 123.905 120.200 -0.079 0.000 2.221 50 E HA 0.886 5.236 4.350 -0.000 0.000 0.268 50 E C -0.940 175.613 176.600 -0.078 0.000 0.933 50 E CA -0.878 55.475 56.400 -0.078 0.000 0.809 50 E CB 3.110 32.853 29.700 0.073 0.000 1.190 50 E HN 0.748 nan 8.360 nan 0.000 0.406 51 A N 1.567 124.331 122.820 -0.094 0.000 2.581 51 A HA 0.503 4.823 4.320 -0.000 0.000 0.294 51 A C -1.855 175.794 177.584 0.107 0.000 1.035 51 A CA -0.917 51.084 52.037 -0.061 0.000 0.684 51 A CB 0.532 19.408 19.000 -0.207 0.000 1.282 51 A HN 0.541 nan 8.150 nan 0.000 0.417 52 F N -0.058 119.960 119.950 0.112 0.000 2.520 52 F HA 0.879 5.406 4.527 -0.000 0.000 0.322 52 F C -1.302 174.592 175.800 0.156 0.000 1.103 52 F CA -1.423 56.694 58.000 0.195 0.000 0.926 52 F CB 1.239 40.356 39.000 0.195 0.000 1.154 52 F HN 0.269 nan 8.300 nan 0.000 0.453 53 L N 4.254 125.666 121.223 0.315 0.000 2.298 53 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 53 L C -0.338 176.686 176.870 0.258 0.000 1.013 53 L CA -0.499 54.457 54.840 0.194 0.000 0.824 53 L CB 1.122 43.322 42.059 0.234 0.000 1.221 53 L HN 0.622 nan 8.230 nan 0.000 0.418 54 N N 4.694 123.535 118.700 0.235 0.000 2.525 54 N HA 0.306 5.045 4.740 -0.000 0.000 0.271 54 N C -2.345 173.238 175.510 0.122 0.000 1.194 54 N CA -1.129 52.036 53.050 0.192 0.000 0.964 54 N CB 0.888 39.510 38.487 0.224 0.000 1.126 54 N HN 0.330 nan 8.380 nan 0.000 0.452 55 P HA 0.143 nan 4.420 nan 0.000 0.272 55 P C -0.588 176.751 177.300 0.064 0.000 1.223 55 P CA -0.173 62.941 63.100 0.024 0.000 0.784 55 P CB 0.816 32.480 31.700 -0.060 0.000 0.923 56 R N 2.888 123.431 120.500 0.071 0.000 2.724 56 R HA 0.281 4.620 4.340 -0.000 0.000 0.284 56 R C 0.913 177.257 176.300 0.072 0.000 1.481 56 R CA -0.619 55.549 56.100 0.113 0.000 1.652 56 R CB 0.374 30.752 30.300 0.129 0.000 1.175 56 R HN 0.462 nan 8.270 nan 0.000 0.613 57 M N -0.854 118.798 119.600 0.086 0.000 2.492 57 M HA 0.123 4.603 4.480 -0.000 0.000 0.262 57 M C 1.158 177.555 176.300 0.161 0.000 1.090 57 M CA 1.040 56.392 55.300 0.086 0.000 1.110 57 M CB -0.001 32.685 32.600 0.143 0.000 1.407 57 M HN 0.638 nan 8.290 nan 0.000 0.470 58 G N -0.752 108.165 108.800 0.195 0.000 4.172 58 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.204 58 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.204 58 G C 0.079 175.109 174.900 0.217 0.000 1.256 58 G CA -0.516 44.705 45.100 0.202 0.000 0.886 58 G HN 0.368 nan 8.290 nan 0.000 0.344 59 Q N 3.107 123.080 119.800 0.288 0.000 2.295 59 Q HA 0.592 4.932 4.340 -0.000 0.000 0.259 59 Q C -2.365 173.809 176.000 0.290 0.000 0.976 59 Q CA -1.748 54.231 55.803 0.294 0.000 0.923 59 Q CB 1.173 30.152 28.738 0.403 0.000 1.185 59 Q HN 0.292 nan 8.270 nan 0.000 0.410 60 P HA 0.095 nan 4.420 nan 0.000 0.273 60 P C -2.168 175.045 177.300 -0.146 0.000 1.250 60 P CA -1.044 62.098 63.100 0.070 0.000 0.793 60 P CB 0.337 32.060 31.700 0.037 0.000 1.011 61 P HA -0.082 nan 4.420 nan 0.000 0.220 61 P C 0.179 177.182 177.300 -0.494 0.000 1.148 61 P CA 1.554 64.083 63.100 -0.951 0.000 0.803 61 P CB -0.126 31.283 31.700 -0.485 0.000 0.782 62 T N -4.568 109.856 114.554 -0.217 0.000 2.908 62 T HA 0.540 4.890 4.350 -0.000 0.000 0.290 62 T C -2.877 171.802 174.700 -0.035 0.000 1.034 62 T CA -2.608 59.431 62.100 -0.101 0.000 1.010 62 T CB 1.486 70.318 68.868 -0.060 0.000 1.068 62 T HN -0.205 nan 8.240 nan 0.000 0.481 63 P HA 0.204 nan 4.420 nan 0.000 0.268 63 P C 0.172 177.470 177.300 -0.003 0.000 1.205 63 P CA -0.105 62.997 63.100 0.004 0.000 0.771 63 P CB 0.984 32.702 31.700 0.030 0.000 0.858 64 E N 0.415 120.610 120.200 -0.008 0.000 2.358 64 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 64 E C 0.860 177.475 176.600 0.026 0.000 1.010 64 E CA 0.216 56.617 56.400 0.001 0.000 0.856 64 E CB 0.049 29.750 29.700 0.001 0.000 0.795 64 E HN 0.412 nan 8.360 nan 0.000 0.504 65 S N 0.798 116.512 115.700 0.025 0.000 2.546 65 S HA -0.007 4.463 4.470 -0.000 0.000 0.290 65 S C 0.922 175.537 174.600 0.025 0.000 1.290 65 S CA -0.295 57.920 58.200 0.024 0.000 1.069 65 S CB 0.365 63.578 63.200 0.023 0.000 0.846 65 S HN 0.211 nan 8.310 nan 0.000 0.495 66 L N 4.373 125.603 121.223 0.011 0.000 2.650 66 L HA 0.056 4.396 4.340 -0.000 0.000 0.235 66 L C 1.857 178.705 176.870 -0.036 0.000 1.149 66 L CA 0.814 55.646 54.840 -0.013 0.000 0.887 66 L CB -0.739 41.310 42.059 -0.016 0.000 1.021 66 L HN 0.897 nan 8.230 nan 0.000 0.441 67 T N -6.638 107.911 114.554 -0.009 0.000 3.016 67 T HA 0.130 4.480 4.350 -0.000 0.000 0.271 67 T C 1.054 175.773 174.700 0.032 0.000 0.968 67 T CA -0.290 61.808 62.100 -0.004 0.000 0.891 67 T CB 0.305 69.171 68.868 -0.003 0.000 1.149 67 T HN 0.179 nan 8.240 nan 0.000 0.524 68 E N 0.733 120.961 120.200 0.047 0.000 2.548 68 E HA 0.495 4.845 4.350 -0.000 0.000 0.206 68 E C 1.321 177.993 176.600 0.120 0.000 1.005 68 E CA 0.160 56.604 56.400 0.073 0.000 0.951 68 E CB 0.617 30.348 29.700 0.052 0.000 1.035 68 E HN 0.597 nan 8.360 nan 0.000 0.470 69 G N 0.049 108.945 108.800 0.161 0.000 2.380 69 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.197 69 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.197 69 G C 1.159 176.219 174.900 0.266 0.000 1.001 69 G CA -0.233 45.047 45.100 0.301 0.000 0.668 69 G HN 0.384 nan 8.290 nan 0.000 0.483 70 G N 1.182 110.063 108.800 0.136 0.000 2.448 70 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.219 70 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.219 70 G C 1.653 176.631 174.900 0.130 0.000 1.127 70 G CA 1.807 46.985 45.100 0.129 0.000 0.766 70 G HN 0.859 nan 8.290 nan 0.000 0.552 71 Q N -0.096 119.685 119.800 -0.031 0.000 2.437 71 Q HA -0.098 4.242 4.340 -0.000 0.000 0.210 71 Q C 1.128 176.982 176.000 -0.243 0.000 0.972 71 Q CA 0.893 56.586 55.803 -0.184 0.000 0.903 71 Q CB -0.458 28.057 28.738 -0.372 0.000 0.967 71 Q HN 0.607 nan 8.270 nan 0.000 0.486 72 Y N -0.745 119.653 120.300 0.164 0.000 2.457 72 Y HA 0.155 4.705 4.550 -0.000 0.000 0.263 72 Y C 0.321 176.519 175.900 0.496 0.000 1.164 72 Y CA -1.057 57.186 58.100 0.238 0.000 1.274 72 Y CB -0.011 38.575 38.460 0.210 0.000 1.097 72 Y HN 0.031 nan 8.280 nan 0.000 0.523 73 Y N 1.753 122.280 120.300 0.379 0.000 2.632 73 Y HA 0.346 4.896 4.550 -0.000 0.000 0.329 73 Y C 1.255 177.351 175.900 0.327 0.000 1.174 73 Y CA 0.646 58.930 58.100 0.305 0.000 1.469 73 Y CB 0.297 38.875 38.460 0.195 0.000 1.242 73 Y HN 0.400 nan 8.280 nan 0.000 0.540 74 G N 3.067 111.846 108.800 -0.036 0.000 2.195 74 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.224 74 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.224 74 G C -0.457 174.265 174.900 -0.295 0.000 0.990 74 G CA -0.080 44.829 45.100 -0.317 0.000 0.639 74 G HN 0.595 nan 8.290 nan 0.000 0.514 75 W N 0.633 122.039 121.300 0.177 0.000 3.055 75 W HA 0.760 5.420 4.660 -0.000 0.000 0.340 75 W C 0.646 177.367 176.519 0.338 0.000 1.180 75 W CA -0.250 57.259 57.345 0.273 0.000 1.077 75 W CB 0.737 30.380 29.460 0.304 0.000 1.479 75 W HN 0.526 nan 8.180 nan 0.000 0.593 76 S N 0.775 116.887 115.700 0.687 0.000 2.730 76 S HA 0.689 5.158 4.470 -0.000 0.000 0.284 76 S C 0.046 174.949 174.600 0.505 0.000 1.153 76 S CA -0.882 57.637 58.200 0.531 0.000 0.995 76 S CB 1.220 64.799 63.200 0.632 0.000 1.058 76 S HN 0.325 nan 8.310 nan 0.000 0.552 77 R N 0.066 120.723 120.500 0.262 0.000 2.541 77 R HA 0.461 4.801 4.340 -0.000 0.000 0.263 77 R C 0.884 177.089 176.300 -0.158 0.000 1.112 77 R CA -0.241 55.886 56.100 0.045 0.000 1.170 77 R CB -0.367 29.898 30.300 -0.057 0.000 1.167 77 R HN 0.948 nan 8.270 nan 0.000 0.582 78 G N 1.209 109.744 108.800 -0.442 0.000 2.202 78 G HA2 0.046 4.006 3.960 -0.000 0.000 0.251 78 G HA3 0.046 4.006 3.960 -0.000 0.000 0.251 78 G C 0.411 175.169 174.900 -0.237 0.000 1.219 78 G CA -0.289 44.465 45.100 -0.576 0.000 0.943 78 G HN 0.425 nan 8.290 nan 0.000 0.465 79 I N 3.065 123.509 120.570 -0.210 0.000 2.662 79 I HA -0.038 4.132 4.170 -0.000 0.000 0.285 79 I C 0.571 176.625 176.117 -0.105 0.000 1.161 79 I CA -0.174 61.063 61.300 -0.104 0.000 1.415 79 I CB 0.121 38.019 38.000 -0.171 0.000 1.385 79 I HN 0.587 nan 8.210 nan 0.000 0.552 80 N N 8.442 127.108 118.700 -0.056 0.000 2.456 80 N HA 0.425 5.165 4.740 -0.000 0.000 0.288 80 N C -1.023 174.449 175.510 -0.064 0.000 1.059 80 N CA -0.619 52.395 53.050 -0.059 0.000 0.946 80 N CB 1.937 40.401 38.487 -0.037 0.000 1.150 80 N HN 0.432 nan 8.380 nan 0.000 0.479 81 L N 0.850 122.023 121.223 -0.083 0.000 2.375 81 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 81 L C 1.047 177.871 176.870 -0.075 0.000 1.058 81 L CA -1.298 53.489 54.840 -0.088 0.000 0.803 81 L CB 1.074 43.066 42.059 -0.111 0.000 1.212 81 L HN 0.622 nan 8.230 nan 0.000 0.451 82 A N 0.412 123.187 122.820 -0.075 0.000 2.507 82 A HA 0.243 4.563 4.320 -0.000 0.000 0.235 82 A C 1.071 178.615 177.584 -0.067 0.000 1.070 82 A CA 0.363 52.358 52.037 -0.070 0.000 0.768 82 A CB 0.106 19.064 19.000 -0.071 0.000 1.011 82 A HN 0.907 nan 8.150 nan 0.000 0.502 83 T N -1.623 112.895 114.554 -0.060 0.000 3.065 83 T HA 0.360 4.710 4.350 -0.000 0.000 0.252 83 T C 0.602 175.271 174.700 -0.052 0.000 1.099 83 T CA 0.701 62.767 62.100 -0.056 0.000 1.063 83 T CB -0.532 68.307 68.868 -0.049 0.000 0.948 83 T HN 1.769 nan 8.240 nan 0.000 0.506 84 S N -0.102 115.567 115.700 -0.051 0.000 2.661 84 S HA 0.344 4.814 4.470 -0.000 0.000 0.268 84 S C -0.070 174.502 174.600 -0.046 0.000 1.162 84 S CA -0.188 57.985 58.200 -0.046 0.000 0.817 84 S CB 1.013 64.190 63.200 -0.039 0.000 1.141 84 S HN -0.004 nan 8.310 nan 0.000 0.477 85 D N 0.518 120.894 120.400 -0.041 0.000 2.309 85 D HA -0.028 4.612 4.640 -0.000 0.000 0.212 85 D C 1.476 177.751 176.300 -0.041 0.000 0.968 85 D CA 2.055 56.031 54.000 -0.039 0.000 0.882 85 D CB 0.012 40.792 40.800 -0.033 0.000 0.918 85 D HN 0.710 nan 8.370 nan 0.000 0.503 86 T N -3.706 110.824 114.554 -0.041 0.000 3.040 86 T HA 0.222 4.572 4.350 -0.000 0.000 0.266 86 T C 0.251 174.922 174.700 -0.047 0.000 1.005 86 T CA -0.487 61.588 62.100 -0.041 0.000 0.906 86 T CB 0.405 69.253 68.868 -0.032 0.000 1.082 86 T HN -0.128 nan 8.240 nan 0.000 0.531 87 E N 2.354 122.523 120.200 -0.052 0.000 2.593 87 E HA 0.350 4.700 4.350 -0.000 0.000 0.232 87 E C -1.558 175.001 176.600 -0.069 0.000 1.026 87 E CA -0.214 56.152 56.400 -0.056 0.000 0.772 87 E CB 1.322 30.994 29.700 -0.046 0.000 1.310 87 E HN 0.333 nan 8.360 nan 0.000 0.413 88 D N 0.837 121.184 120.400 -0.089 0.000 2.454 88 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 88 D C -1.025 175.190 176.300 -0.142 0.000 1.129 88 D CA -0.506 53.428 54.000 -0.111 0.000 0.877 88 D CB 0.702 41.426 40.800 -0.125 0.000 1.082 88 D HN -0.126 nan 8.370 nan 0.000 0.537 89 S N 5.432 121.070 115.700 -0.104 0.000 2.269 89 S HA 0.370 4.840 4.470 -0.000 0.000 0.194 89 S C -2.414 172.152 174.600 -0.055 0.000 1.547 89 S CA -1.038 57.107 58.200 -0.092 0.000 1.186 89 S CB 1.064 64.231 63.200 -0.055 0.000 1.069 89 S HN 0.445 nan 8.310 nan 0.000 0.473 90 P HA 0.202 nan 4.420 nan 0.000 0.271 90 P C 0.402 177.738 177.300 0.059 0.000 1.216 90 P CA -0.047 63.064 63.100 0.018 0.000 0.776 90 P CB 0.577 32.312 31.700 0.058 0.000 0.881 91 G N 2.408 111.245 108.800 0.061 0.000 2.442 91 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.249 91 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.249 91 G C 0.991 175.951 174.900 0.100 0.000 1.263 91 G CA -0.428 44.712 45.100 0.067 0.000 0.846 91 G HN 0.404 nan 8.290 nan 0.000 0.555 92 N N 1.317 120.074 118.700 0.095 0.000 2.104 92 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 92 N C 1.936 177.512 175.510 0.110 0.000 1.024 92 N CA 1.536 54.649 53.050 0.103 0.000 0.853 92 N CB -0.142 38.393 38.487 0.081 0.000 1.008 92 N HN 0.715 nan 8.380 nan 0.000 0.424 93 N N -0.069 118.694 118.700 0.104 0.000 2.515 93 N HA -0.048 4.692 4.740 -0.000 0.000 0.191 93 N C 0.768 176.375 175.510 0.161 0.000 1.182 93 N CA 0.838 53.962 53.050 0.124 0.000 0.879 93 N CB -0.645 37.904 38.487 0.104 0.000 0.984 93 N HN 0.292 nan 8.380 nan 0.000 0.453 94 T N -3.408 111.248 114.554 0.170 0.000 3.044 94 T HA 0.299 4.649 4.350 -0.000 0.000 0.260 94 T C 0.257 175.145 174.700 0.314 0.000 1.019 94 T CA -0.443 61.805 62.100 0.247 0.000 0.921 94 T CB -0.132 68.845 68.868 0.181 0.000 1.053 94 T HN 0.062 nan 8.240 nan 0.000 0.533 95 L N 2.470 123.809 121.223 0.193 0.000 2.276 95 L HA 0.506 4.846 4.340 -0.000 0.000 0.286 95 L C -2.728 174.133 176.870 -0.015 0.000 1.024 95 L CA -2.518 52.386 54.840 0.106 0.000 0.826 95 L CB 1.501 43.634 42.059 0.124 0.000 1.211 95 L HN -0.112 nan 8.230 nan 0.000 0.422 96 P HA 0.106 nan 4.420 nan 0.000 0.268 96 P C -0.437 176.777 177.300 -0.143 0.000 1.204 96 P CA -0.032 62.919 63.100 -0.248 0.000 0.768 96 P CB 0.907 32.264 31.700 -0.573 0.000 0.842 97 T N -0.859 113.670 114.554 -0.040 0.000 2.926 97 T HA 0.480 4.830 4.350 -0.000 0.000 0.289 97 T C -0.792 173.963 174.700 0.092 0.000 1.054 97 T CA -0.950 61.190 62.100 0.067 0.000 1.015 97 T CB 0.584 69.541 68.868 0.150 0.000 1.167 97 T HN 0.156 nan 8.240 nan 0.000 0.526 98 W N 1.299 122.662 121.300 0.106 0.000 2.181 98 W HA 0.462 5.122 4.660 -0.000 0.000 0.335 98 W C 0.559 177.131 176.519 0.088 0.000 1.310 98 W CA 0.090 57.492 57.345 0.094 0.000 1.226 98 W CB 0.554 30.056 29.460 0.071 0.000 1.155 98 W HN 0.583 nan 8.180 nan 0.000 0.565 99 S N 3.470 119.389 115.700 0.367 0.000 2.525 99 S HA 0.746 5.216 4.470 -0.000 0.000 0.290 99 S C -0.415 174.330 174.600 0.241 0.000 1.152 99 S CA -0.798 57.551 58.200 0.249 0.000 1.072 99 S CB 1.034 64.358 63.200 0.207 0.000 1.027 99 S HN 0.373 nan 8.310 nan 0.000 0.500 100 M N 1.223 120.903 119.600 0.133 0.000 2.534 100 M HA 0.909 5.388 4.480 -0.000 0.000 0.280 100 M C -1.588 174.701 176.300 -0.018 0.000 1.217 100 M CA -0.795 54.540 55.300 0.059 0.000 0.893 100 M CB 1.263 33.891 32.600 0.046 0.000 1.730 100 M HN 0.544 nan 8.290 nan 0.000 0.483 101 A N 1.620 124.383 122.820 -0.095 0.000 2.520 101 A HA 0.835 5.155 4.320 -0.000 0.000 0.298 101 A C -1.714 175.714 177.584 -0.261 0.000 1.051 101 A CA -0.810 51.125 52.037 -0.171 0.000 0.690 101 A CB 1.725 20.593 19.000 -0.220 0.000 1.281 101 A HN 0.984 nan 8.150 nan 0.000 0.402 102 K N 3.005 123.209 120.400 -0.327 0.000 2.425 102 K HA 0.658 4.978 4.320 -0.000 0.000 0.259 102 K C -1.538 174.833 176.600 -0.381 0.000 0.978 102 K CA -0.387 55.571 56.287 -0.547 0.000 0.883 102 K CB 0.582 32.700 32.500 -0.637 0.000 1.110 102 K HN 0.688 nan 8.250 nan 0.000 0.436 103 L N 3.544 124.550 121.223 -0.361 0.000 2.317 103 L HA 0.360 4.700 4.340 -0.000 0.000 0.281 103 L C 0.160 176.886 176.870 -0.241 0.000 1.024 103 L CA -1.214 53.465 54.840 -0.269 0.000 0.810 103 L CB 1.650 43.557 42.059 -0.255 0.000 1.240 103 L HN 0.512 nan 8.230 nan 0.000 0.427 104 Q N 3.025 122.712 119.800 -0.189 0.000 2.293 104 Q HA 0.534 4.874 4.340 -0.000 0.000 0.251 104 Q C -0.635 175.263 176.000 -0.171 0.000 0.930 104 Q CA -0.105 55.608 55.803 -0.151 0.000 0.893 104 Q CB 1.966 30.641 28.738 -0.105 0.000 1.215 104 Q HN 0.479 nan 8.270 nan 0.000 0.425 105 L N 3.641 124.770 121.223 -0.156 0.000 2.330 105 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 105 L C -1.989 174.856 176.870 -0.042 0.000 1.013 105 L CA -2.159 52.531 54.840 -0.250 0.000 0.816 105 L CB 1.608 43.395 42.059 -0.453 0.000 1.287 105 L HN 0.410 nan 8.230 nan 0.000 0.435 106 P HA 0.044 nan 4.420 nan 0.000 0.266 106 P C -0.466 177.020 177.300 0.311 0.000 1.195 106 P CA -0.087 63.109 63.100 0.161 0.000 0.768 106 P CB 0.678 32.490 31.700 0.187 0.000 0.838 107 M N 2.093 121.791 119.600 0.164 0.000 2.240 107 M HA 0.035 4.515 4.480 -0.000 0.000 0.317 107 M C 1.212 177.550 176.300 0.063 0.000 1.087 107 M CA 0.797 56.167 55.300 0.116 0.000 1.176 107 M CB 0.155 32.787 32.600 0.054 0.000 1.439 107 M HN 0.351 nan 8.290 nan 0.000 0.452 108 L N -0.034 121.177 121.223 -0.021 0.000 3.383 108 L HA 0.221 4.561 4.340 -0.000 0.000 0.169 108 L C 0.321 177.132 176.870 -0.099 0.000 1.161 108 L CA -0.434 54.325 54.840 -0.135 0.000 0.847 108 L CB -0.477 41.408 42.059 -0.291 0.000 1.514 108 L HN 0.553 nan 8.230 nan 0.000 0.582 109 N N 2.370 121.021 118.700 -0.082 0.000 2.438 109 N HA -0.008 4.732 4.740 -0.000 0.000 0.267 109 N C 0.474 175.974 175.510 -0.016 0.000 1.222 109 N CA 0.188 53.212 53.050 -0.044 0.000 0.930 109 N CB 1.467 39.935 38.487 -0.031 0.000 1.083 109 N HN 0.288 nan 8.380 nan 0.000 0.476 110 E N 0.879 121.075 120.200 -0.006 0.000 2.042 110 E HA -0.078 4.272 4.350 -0.000 0.000 0.189 110 E C -0.208 176.397 176.600 0.008 0.000 0.974 110 E CA 0.990 57.392 56.400 0.003 0.000 0.806 110 E CB 0.109 29.814 29.700 0.007 0.000 0.769 110 E HN 0.557 nan 8.360 nan 0.000 0.451 111 D N 0.116 120.524 120.400 0.013 0.000 2.427 111 D HA 0.174 4.814 4.640 -0.000 0.000 0.226 111 D C 0.876 177.186 176.300 0.017 0.000 1.076 111 D CA -0.085 53.924 54.000 0.015 0.000 0.849 111 D CB 0.748 41.560 40.800 0.019 0.000 1.052 111 D HN -0.120 nan 8.370 nan 0.000 0.515 112 L N 2.207 123.437 121.223 0.012 0.000 2.156 112 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 112 L C 1.943 178.821 176.870 0.014 0.000 1.095 112 L CA 0.975 55.822 54.840 0.012 0.000 0.770 112 L CB -0.379 41.684 42.059 0.008 0.000 0.914 112 L HN 0.501 nan 8.230 nan 0.000 0.439 113 T N -3.523 111.039 114.554 0.012 0.000 3.317 113 T HA 0.026 4.376 4.350 -0.000 0.000 0.250 113 T C 0.549 175.257 174.700 0.013 0.000 1.106 113 T CA -0.371 61.736 62.100 0.011 0.000 0.986 113 T CB -1.006 67.866 68.868 0.007 0.000 1.010 113 T HN 0.186 nan 8.240 nan 0.000 0.560 114 C N 1.676 120.988 119.300 0.020 0.000 2.539 114 C HA 0.279 4.739 4.460 -0.000 0.000 0.392 114 C C 2.043 177.048 174.990 0.024 0.000 1.269 114 C CA -0.246 58.786 59.018 0.024 0.000 2.250 114 C CB 0.458 28.222 27.740 0.040 0.000 2.584 114 C HN 0.727 nan 8.230 nan 0.000 0.589 115 D N 1.004 121.413 120.400 0.014 0.000 2.117 115 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 115 D C 0.425 176.740 176.300 0.024 0.000 0.987 115 D CA 1.454 55.460 54.000 0.009 0.000 0.829 115 D CB 0.300 41.095 40.800 -0.008 0.000 0.961 115 D HN 0.687 nan 8.370 nan 0.000 0.460 116 T N 0.085 114.662 114.554 0.039 0.000 2.829 116 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 116 T C -0.362 174.447 174.700 0.183 0.000 0.999 116 T CA -0.708 61.448 62.100 0.093 0.000 0.983 116 T CB 1.801 70.687 68.868 0.031 0.000 0.968 116 T HN -0.029 nan 8.240 nan 0.000 0.446 117 L N 1.617 122.961 121.223 0.202 0.000 2.257 117 L HA 0.588 4.928 4.340 -0.000 0.000 0.257 117 L C -0.241 176.679 176.870 0.083 0.000 1.033 117 L CA -1.269 53.659 54.840 0.145 0.000 0.835 117 L CB 1.871 43.960 42.059 0.050 0.000 1.398 117 L HN 0.433 nan 8.230 nan 0.000 0.429 118 Q N 0.889 120.608 119.800 -0.135 0.000 2.274 118 Q HA 0.696 5.036 4.340 -0.000 0.000 0.260 118 Q C -1.280 174.546 176.000 -0.288 0.000 0.974 118 Q CA -0.432 55.144 55.803 -0.379 0.000 0.876 118 Q CB 2.872 31.234 28.738 -0.626 0.000 1.297 118 Q HN 0.446 nan 8.270 nan 0.000 0.446 119 M N 1.011 120.434 119.600 -0.295 0.000 2.446 119 M HA 0.365 4.845 4.480 -0.000 0.000 0.294 119 M C -1.641 174.544 176.300 -0.191 0.000 1.158 119 M CA -0.555 54.638 55.300 -0.178 0.000 0.899 119 M CB 2.214 34.781 32.600 -0.054 0.000 1.687 119 M HN 0.590 nan 8.290 nan 0.000 0.455 120 W N 1.966 123.227 121.300 -0.064 0.000 2.238 120 W HA 0.276 4.936 4.660 -0.000 0.000 0.321 120 W C 0.266 176.764 176.519 -0.035 0.000 1.293 120 W CA 0.115 57.426 57.345 -0.057 0.000 1.204 120 W CB 0.500 29.931 29.460 -0.047 0.000 1.167 120 W HN 0.451 nan 8.180 nan 0.000 0.553 121 E N 2.558 122.935 120.200 0.295 0.000 2.218 121 E HA 0.534 4.884 4.350 -0.000 0.000 0.263 121 E C -1.031 175.662 176.600 0.155 0.000 0.879 121 E CA -0.843 55.656 56.400 0.165 0.000 0.762 121 E CB 1.283 31.042 29.700 0.099 0.000 1.166 121 E HN 0.476 nan 8.360 nan 0.000 0.415 122 A N 4.073 126.959 122.820 0.112 0.000 2.404 122 A HA 0.271 4.591 4.320 -0.000 0.000 0.273 122 A C 0.694 178.331 177.584 0.089 0.000 1.144 122 A CA -0.364 51.725 52.037 0.088 0.000 0.806 122 A CB 0.733 19.781 19.000 0.080 0.000 1.080 122 A HN 0.536 nan 8.150 nan 0.000 0.509 123 V N 2.364 122.327 119.914 0.082 0.000 2.492 123 V HA 0.089 4.209 4.120 -0.000 0.000 0.241 123 V C 1.143 177.284 176.094 0.079 0.000 1.041 123 V CA 1.789 64.135 62.300 0.077 0.000 1.057 123 V CB -0.615 31.250 31.823 0.069 0.000 0.711 123 V HN 1.094 nan 8.190 nan 0.000 0.468 124 S N -1.751 113.994 115.700 0.076 0.000 2.636 124 S HA 0.698 5.168 4.470 -0.000 0.000 0.268 124 S C -1.376 173.270 174.600 0.077 0.000 1.159 124 S CA -0.429 57.818 58.200 0.079 0.000 0.815 124 S CB 2.225 65.458 63.200 0.054 0.000 1.130 124 S HN 0.291 nan 8.310 nan 0.000 0.471 125 V N 0.354 120.312 119.914 0.072 0.000 2.932 125 V HA 0.647 4.767 4.120 -0.000 0.000 0.307 125 V C -1.782 174.304 176.094 -0.014 0.000 1.147 125 V CA -0.604 61.730 62.300 0.057 0.000 0.951 125 V CB 2.044 33.955 31.823 0.147 0.000 1.031 125 V HN 0.967 nan 8.190 nan 0.000 0.426 126 K N 3.591 123.973 120.400 -0.030 0.000 2.316 126 K HA 0.556 4.876 4.320 -0.000 0.000 0.267 126 K C -0.691 175.839 176.600 -0.117 0.000 1.025 126 K CA -0.221 56.040 56.287 -0.045 0.000 0.896 126 K CB 1.638 34.164 32.500 0.045 0.000 1.124 126 K HN 0.768 nan 8.250 nan 0.000 0.451 127 T N 2.025 116.412 114.554 -0.278 0.000 2.908 127 T HA 0.370 4.720 4.350 -0.000 0.000 0.290 127 T C -1.572 172.927 174.700 -0.335 0.000 1.034 127 T CA -0.557 61.252 62.100 -0.486 0.000 1.010 127 T CB 1.334 69.566 68.868 -1.060 0.000 1.068 127 T HN 0.677 nan 8.240 nan 0.000 0.481 128 E N 2.267 122.309 120.200 -0.263 0.000 2.354 128 E HA 0.475 4.825 4.350 -0.000 0.000 0.283 128 E C -1.786 174.727 176.600 -0.146 0.000 0.938 128 E CA -0.699 55.610 56.400 -0.151 0.000 0.777 128 E CB 1.851 31.531 29.700 -0.033 0.000 1.222 128 E HN 0.445 nan 8.360 nan 0.000 0.423 129 V N 3.900 123.727 119.914 -0.146 0.000 2.406 129 V HA 0.285 4.405 4.120 -0.000 0.000 0.272 129 V C -0.032 175.958 176.094 -0.174 0.000 1.043 129 V CA -0.535 61.687 62.300 -0.130 0.000 0.915 129 V CB 1.149 32.901 31.823 -0.118 0.000 0.988 129 V HN 0.444 nan 8.190 nan 0.000 0.466 130 V N 4.059 123.870 119.914 -0.172 0.000 2.532 130 V HA 0.810 4.930 4.120 -0.000 0.000 0.295 130 V C 1.093 177.033 176.094 -0.255 0.000 1.041 130 V CA 0.609 62.758 62.300 -0.252 0.000 0.926 130 V CB 0.975 32.680 31.823 -0.196 0.000 0.992 130 V HN 1.130 nan 8.190 nan 0.000 0.457 131 G N 3.205 111.805 108.800 -0.334 0.000 2.168 131 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.197 131 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.197 131 G C 1.023 175.782 174.900 -0.234 0.000 0.997 131 G CA 0.648 45.594 45.100 -0.256 0.000 0.658 131 G HN 1.069 nan 8.290 nan 0.000 0.513 132 S N -0.045 115.479 115.700 -0.293 0.000 2.419 132 S HA 0.084 4.554 4.470 -0.000 0.000 0.235 132 S C 2.466 177.002 174.600 -0.107 0.000 1.019 132 S CA 1.736 59.835 58.200 -0.169 0.000 0.982 132 S CB -0.637 62.494 63.200 -0.116 0.000 0.789 132 S HN 1.566 nan 8.310 nan 0.000 0.490 133 G N 1.997 110.709 108.800 -0.146 0.000 2.448 133 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 133 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 133 G C 1.661 176.540 174.900 -0.036 0.000 1.127 133 G CA 1.094 46.160 45.100 -0.056 0.000 0.766 133 G HN 0.804 nan 8.290 nan 0.000 0.552 134 S N 0.485 116.150 115.700 -0.058 0.000 2.442 134 S HA 0.042 4.512 4.470 -0.000 0.000 0.236 134 S C 2.118 176.718 174.600 0.000 0.000 1.007 134 S CA 0.623 58.808 58.200 -0.025 0.000 0.965 134 S CB -0.301 62.875 63.200 -0.039 0.000 0.773 134 S HN 0.316 nan 8.310 nan 0.000 0.504 135 L N 0.399 121.618 121.223 -0.006 0.000 2.551 135 L HA 0.177 4.517 4.340 -0.000 0.000 0.228 135 L C 1.782 178.666 176.870 0.022 0.000 1.153 135 L CA 0.442 55.295 54.840 0.020 0.000 0.851 135 L CB -0.552 41.516 42.059 0.015 0.000 0.959 135 L HN 0.338 nan 8.230 nan 0.000 0.451 136 L N -0.506 120.727 121.223 0.017 0.000 2.610 136 L HA -0.020 4.320 4.340 -0.000 0.000 0.232 136 L C 0.730 177.606 176.870 0.011 0.000 1.149 136 L CA 0.018 54.872 54.840 0.023 0.000 0.872 136 L CB -0.328 41.751 42.059 0.033 0.000 0.992 136 L HN 0.149 nan 8.230 nan 0.000 0.447 137 D N 1.111 121.495 120.400 -0.026 0.000 2.359 137 D HA 0.059 4.699 4.640 -0.000 0.000 0.250 137 D C 0.595 176.777 176.300 -0.197 0.000 1.264 137 D CA 0.048 53.952 54.000 -0.161 0.000 0.911 137 D CB 1.077 41.760 40.800 -0.196 0.000 1.056 137 D HN 0.032 nan 8.370 nan 0.000 0.499 138 V N 2.166 121.995 119.914 -0.142 0.000 2.940 138 V HA 0.320 4.440 4.120 -0.000 0.000 0.366 138 V C 0.301 176.378 176.094 -0.029 0.000 1.353 138 V CA -0.188 62.069 62.300 -0.071 0.000 1.232 138 V CB -0.710 31.113 31.823 -0.000 0.000 1.278 138 V HN 0.545 nan 8.190 nan 0.000 0.546 139 H N -1.353 117.739 119.070 0.036 0.000 2.592 139 H HA 0.706 5.262 4.556 -0.000 0.000 0.279 139 H C 0.938 176.296 175.328 0.051 0.000 1.089 139 H CA 0.082 56.152 56.048 0.037 0.000 1.150 139 H CB 0.049 29.828 29.762 0.029 0.000 1.575 139 H HN 0.418 nan 8.280 nan 0.000 0.547 140 G N -0.063 108.721 108.800 -0.027 0.000 2.504 140 G HA2 0.125 4.085 3.960 -0.000 0.000 0.257 140 G HA3 0.125 4.085 3.960 -0.000 0.000 0.257 140 G C -0.555 174.447 174.900 0.170 0.000 1.451 140 G CA -0.608 44.532 45.100 0.065 0.000 1.059 140 G HN 0.315 nan 8.290 nan 0.000 0.550 141 F N 0.920 120.836 119.950 -0.057 0.000 2.750 141 F HA 0.386 4.913 4.527 -0.000 0.000 0.297 141 F C 0.729 176.490 175.800 -0.066 0.000 1.138 141 F CA -1.253 56.715 58.000 -0.053 0.000 1.346 141 F CB -0.423 38.544 39.000 -0.056 0.000 0.965 141 F HN 0.081 nan 8.300 nan 0.000 0.514 142 N N 1.124 119.766 118.700 -0.095 0.000 2.327 142 N HA 0.017 4.757 4.740 -0.000 0.000 0.257 142 N C -0.081 175.302 175.510 -0.213 0.000 1.281 142 N CA -0.312 52.651 53.050 -0.145 0.000 0.942 142 N CB 0.289 38.722 38.487 -0.090 0.000 1.199 142 N HN 0.121 nan 8.380 nan 0.000 0.532 143 K N 1.997 122.292 120.400 -0.176 0.000 2.491 143 K HA 0.024 4.344 4.320 -0.000 0.000 0.279 143 K C -2.166 174.356 176.600 -0.130 0.000 1.026 143 K CA -0.805 55.383 56.287 -0.166 0.000 1.070 143 K CB 0.136 32.561 32.500 -0.124 0.000 0.887 143 K HN 0.327 nan 8.250 nan 0.000 0.481 144 P HA -0.003 nan 4.420 nan 0.000 0.274 144 P C 0.349 177.615 177.300 -0.056 0.000 1.237 144 P CA -0.261 62.787 63.100 -0.087 0.000 0.793 144 P CB 1.068 32.713 31.700 -0.092 0.000 0.977 145 T N -2.844 111.689 114.554 -0.034 0.000 2.915 145 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 145 T C 0.627 175.316 174.700 -0.019 0.000 1.071 145 T CA 1.005 63.094 62.100 -0.020 0.000 1.132 145 T CB -0.587 68.276 68.868 -0.007 0.000 0.878 145 T HN 0.356 nan 8.240 nan 0.000 0.479 146 D N 2.101 122.488 120.400 -0.022 0.000 2.479 146 D HA 0.235 4.875 4.640 -0.000 0.000 0.247 146 D C 1.363 177.645 176.300 -0.029 0.000 1.119 146 D CA -0.150 53.838 54.000 -0.019 0.000 0.922 146 D CB 1.165 41.958 40.800 -0.013 0.000 1.014 146 D HN 0.302 nan 8.370 nan 0.000 0.510 147 T N -0.636 113.899 114.554 -0.032 0.000 2.904 147 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 147 T C 2.015 176.695 174.700 -0.032 0.000 1.059 147 T CA 0.755 62.830 62.100 -0.040 0.000 1.137 147 T CB -0.262 68.583 68.868 -0.039 0.000 0.879 147 T HN 0.132 nan 8.240 nan 0.000 0.467 148 V N 3.012 122.913 119.914 -0.022 0.000 2.282 148 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 148 V C 2.228 178.312 176.094 -0.017 0.000 1.057 148 V CA 2.000 64.290 62.300 -0.016 0.000 1.032 148 V CB -0.566 31.251 31.823 -0.011 0.000 0.645 148 V HN 0.621 nan 8.190 nan 0.000 0.447 149 N N -1.692 116.999 118.700 -0.017 0.000 2.205 149 N HA 0.044 4.784 4.740 -0.000 0.000 0.201 149 N C 0.245 175.744 175.510 -0.018 0.000 1.128 149 N CA 0.733 53.775 53.050 -0.013 0.000 0.867 149 N CB 0.874 39.357 38.487 -0.008 0.000 0.996 149 N HN 0.498 nan 8.380 nan 0.000 0.503 150 T N 1.194 115.730 114.554 -0.030 0.000 3.860 150 T HA -0.127 4.223 4.350 -0.000 0.000 0.378 150 T C -0.029 174.655 174.700 -0.028 0.000 0.761 150 T CA 1.028 63.102 62.100 -0.044 0.000 2.004 150 T CB -0.844 67.996 68.868 -0.047 0.000 1.778 150 T HN 0.233 nan 8.240 nan 0.000 0.801 151 K N -0.770 119.617 120.400 -0.022 0.000 2.054 151 K HA 0.845 5.164 4.320 -0.000 0.000 0.248 151 K C 1.137 177.732 176.600 -0.008 0.000 1.019 151 K CA -0.103 56.180 56.287 -0.008 0.000 0.855 151 K CB 1.050 33.549 32.500 -0.001 0.000 1.473 151 K HN 0.576 nan 8.250 nan 0.000 0.483 152 G N 0.701 109.502 108.800 0.002 0.000 2.596 152 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.258 152 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.258 152 G C -0.333 174.574 174.900 0.011 0.000 1.207 152 G CA 0.083 45.185 45.100 0.004 0.000 0.954 152 G HN 0.738 nan 8.290 nan 0.000 0.551 153 I N -2.303 118.271 120.570 0.007 0.000 3.145 153 I HA 0.794 4.964 4.170 -0.000 0.000 0.313 153 I C 0.254 176.369 176.117 -0.003 0.000 1.122 153 I CA -0.484 60.825 61.300 0.015 0.000 0.987 153 I CB 2.138 40.150 38.000 0.021 0.000 1.236 153 I HN 0.759 nan 8.210 nan 0.000 0.453 154 S N 1.730 117.430 115.700 -0.001 0.000 2.455 154 S HA 0.197 4.666 4.470 -0.000 0.000 0.278 154 S C 0.166 174.752 174.600 -0.024 0.000 1.216 154 S CA -0.229 57.955 58.200 -0.026 0.000 1.055 154 S CB -0.309 62.877 63.200 -0.024 0.000 0.939 154 S HN 0.655 nan 8.310 nan 0.000 0.494 155 T N 8.921 123.457 114.554 -0.030 0.000 2.822 155 T HA 0.140 4.490 4.350 -0.000 0.000 0.288 155 T C -1.967 172.738 174.700 0.009 0.000 0.991 155 T CA -0.446 61.647 62.100 -0.011 0.000 1.176 155 T CB 0.177 69.032 68.868 -0.022 0.000 0.951 155 T HN 0.594 nan 8.240 nan 0.000 0.526 156 P HA 0.185 nan 4.420 nan 0.000 0.274 156 P C -0.155 177.196 177.300 0.085 0.000 1.246 156 P CA -0.560 62.572 63.100 0.052 0.000 0.795 156 P CB 0.561 32.287 31.700 0.043 0.000 1.006 157 V N 1.670 121.658 119.914 0.123 0.000 2.617 157 V HA -0.038 4.082 4.120 -0.000 0.000 0.304 157 V C 0.888 177.049 176.094 0.112 0.000 1.040 157 V CA 1.171 63.563 62.300 0.154 0.000 1.149 157 V CB -0.968 30.948 31.823 0.156 0.000 0.914 157 V HN 0.586 nan 8.190 nan 0.000 0.487 158 E N 2.319 122.603 120.200 0.140 0.000 2.449 158 E HA 0.741 5.091 4.350 -0.000 0.000 0.278 158 E C 0.101 176.797 176.600 0.160 0.000 0.992 158 E CA -0.267 56.207 56.400 0.123 0.000 0.807 158 E CB 2.353 32.133 29.700 0.133 0.000 1.350 158 E HN 0.955 nan 8.360 nan 0.000 0.462 159 G N 0.398 109.266 108.800 0.113 0.000 2.378 159 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.198 159 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.198 159 G C -0.745 174.051 174.900 -0.174 0.000 1.223 159 G CA -0.528 44.627 45.100 0.092 0.000 1.088 159 G HN 0.423 nan 8.290 nan 0.000 0.530 160 S N 0.870 116.310 115.700 -0.433 0.000 2.549 160 S HA 0.478 4.948 4.470 -0.000 0.000 0.286 160 S C 0.236 174.688 174.600 -0.246 0.000 1.314 160 S CA 0.398 58.433 58.200 -0.274 0.000 1.062 160 S CB 0.938 64.105 63.200 -0.054 0.000 0.865 160 S HN 0.614 nan 8.310 nan 0.000 0.498 161 Q N 1.328 121.026 119.800 -0.170 0.000 2.394 161 Q HA 0.618 4.958 4.340 -0.000 0.000 0.273 161 Q C -1.618 174.365 176.000 -0.029 0.000 1.089 161 Q CA -0.719 55.005 55.803 -0.132 0.000 0.812 161 Q CB 2.242 30.940 28.738 -0.066 0.000 1.353 161 Q HN 0.685 nan 8.270 nan 0.000 0.438 162 Y N 1.395 121.474 120.300 -0.368 0.000 2.358 162 Y HA 0.328 4.877 4.550 -0.000 0.000 0.324 162 Y C -1.733 173.882 175.900 -0.475 0.000 1.123 162 Y CA -0.574 57.388 58.100 -0.229 0.000 1.067 162 Y CB 1.294 39.680 38.460 -0.123 0.000 1.230 162 Y HN 0.672 nan 8.280 nan 0.000 0.429 163 H N 5.739 124.666 119.070 -0.239 0.000 2.823 163 H HA 0.699 5.255 4.556 -0.000 0.000 0.332 163 H C -1.327 173.870 175.328 -0.217 0.000 0.980 163 H CA -0.640 55.300 56.048 -0.178 0.000 1.286 163 H CB 1.804 31.549 29.762 -0.030 0.000 1.541 163 H HN 0.418 nan 8.280 nan 0.000 0.521 164 V N 4.668 124.520 119.914 -0.102 0.000 2.841 164 V HA 0.459 4.579 4.120 -0.000 0.000 0.310 164 V C -0.665 175.634 176.094 0.341 0.000 1.090 164 V CA -1.037 61.286 62.300 0.038 0.000 0.930 164 V CB 2.064 33.808 31.823 -0.132 0.000 1.014 164 V HN 0.640 nan 8.190 nan 0.000 0.425 165 F N 1.629 121.764 119.950 0.308 0.000 2.601 165 F HA 1.024 5.551 4.527 -0.000 0.000 0.309 165 F C -0.480 175.611 175.800 0.486 0.000 1.089 165 F CA -0.977 57.258 58.000 0.391 0.000 0.940 165 F CB 1.735 40.873 39.000 0.229 0.000 1.273 165 F HN 0.768 nan 8.300 nan 0.000 0.450 166 A N 1.954 125.107 122.820 0.555 0.000 2.572 166 A HA 0.857 5.176 4.320 -0.000 0.000 0.295 166 A C -2.117 175.692 177.584 0.375 0.000 1.072 166 A CA -0.895 51.351 52.037 0.349 0.000 0.691 166 A CB 1.903 21.025 19.000 0.203 0.000 1.291 166 A HN 1.084 nan 8.150 nan 0.000 0.404 167 V N 0.620 120.703 119.914 0.282 0.000 2.623 167 V HA 0.857 4.977 4.120 -0.000 0.000 0.304 167 V C 0.396 176.565 176.094 0.126 0.000 1.054 167 V CA 0.323 62.746 62.300 0.205 0.000 0.882 167 V CB 1.650 33.630 31.823 0.262 0.000 1.002 167 V HN 1.728 nan 8.190 nan 0.000 0.424 168 G N 2.081 110.940 108.800 0.097 0.000 2.608 168 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 168 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 168 G C 0.267 175.232 174.900 0.109 0.000 1.425 168 G CA 0.101 45.242 45.100 0.069 0.000 0.787 168 G HN 0.929 nan 8.290 nan 0.000 0.484 169 G N -1.182 107.661 108.800 0.072 0.000 3.189 169 G HA2 0.491 4.451 3.960 -0.000 0.000 0.225 169 G HA3 0.491 4.451 3.960 -0.000 0.000 0.225 169 G C 0.238 175.187 174.900 0.083 0.000 1.159 169 G CA 0.195 45.362 45.100 0.113 0.000 0.763 169 G HN 0.548 nan 8.290 nan 0.000 0.549 170 E N -0.674 119.457 120.200 -0.115 0.000 2.445 170 E HA 0.284 4.634 4.350 -0.000 0.000 0.279 170 E C -2.983 173.038 176.600 -0.965 0.000 1.018 170 E CA -2.118 54.003 56.400 -0.465 0.000 0.816 170 E CB 2.112 31.646 29.700 -0.275 0.000 1.356 170 E HN -0.138 nan 8.360 nan 0.000 0.462 171 P HA 0.016 nan 4.420 nan 0.000 0.269 171 P C -0.725 176.239 177.300 -0.560 0.000 1.209 171 P CA -0.451 62.046 63.100 -1.006 0.000 0.776 171 P CB 0.384 31.657 31.700 -0.711 0.000 0.876 172 L N 3.385 124.327 121.223 -0.468 0.000 2.513 172 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 172 L C -0.059 176.534 176.870 -0.460 0.000 1.187 172 L CA 0.731 55.318 54.840 -0.421 0.000 0.895 172 L CB -0.554 41.201 42.059 -0.507 0.000 1.147 172 L HN 0.281 nan 8.230 nan 0.000 0.483 173 D N 6.289 126.482 120.400 -0.345 0.000 2.348 173 D HA 0.271 4.911 4.640 -0.000 0.000 0.253 173 D C -0.292 175.822 176.300 -0.311 0.000 1.161 173 D CA 0.194 54.014 54.000 -0.299 0.000 0.876 173 D CB 1.040 41.728 40.800 -0.186 0.000 1.160 173 D HN 0.458 nan 8.370 nan 0.000 0.459 174 L N 1.852 122.894 121.223 -0.303 0.000 2.331 174 L HA 0.368 4.708 4.340 -0.000 0.000 0.275 174 L C 0.002 176.919 176.870 0.079 0.000 1.022 174 L CA -0.881 53.858 54.840 -0.169 0.000 0.812 174 L CB 1.586 43.467 42.059 -0.297 0.000 1.257 174 L HN 0.169 nan 8.230 nan 0.000 0.435 175 Q N 1.200 121.121 119.800 0.202 0.000 2.325 175 Q HA 0.550 4.890 4.340 -0.000 0.000 0.270 175 Q C -0.516 175.657 176.000 0.287 0.000 1.020 175 Q CA -0.369 55.575 55.803 0.235 0.000 0.785 175 Q CB 2.106 30.931 28.738 0.145 0.000 1.259 175 Q HN 0.688 nan 8.270 nan 0.000 0.452 176 G N 3.152 112.050 108.800 0.163 0.000 2.415 176 G HA2 0.579 4.539 3.960 -0.000 0.000 0.269 176 G HA3 0.579 4.539 3.960 -0.000 0.000 0.269 176 G C -1.322 173.544 174.900 -0.057 0.000 1.209 176 G CA -0.428 44.505 45.100 -0.278 0.000 0.835 176 G HN 0.728 nan 8.290 nan 0.000 0.534 177 L N 2.347 123.567 121.223 -0.005 0.000 2.641 177 L HA 0.531 4.871 4.340 -0.000 0.000 0.261 177 L C -0.603 176.314 176.870 0.079 0.000 0.926 177 L CA -0.892 53.979 54.840 0.053 0.000 0.917 177 L CB 1.882 43.954 42.059 0.022 0.000 1.361 177 L HN 0.628 nan 8.230 nan 0.000 0.417 178 V N 0.224 120.136 119.914 -0.003 0.000 3.113 178 V HA 0.583 4.703 4.120 -0.000 0.000 0.316 178 V C 0.704 176.803 176.094 0.009 0.000 1.125 178 V CA -0.039 62.270 62.300 0.016 0.000 1.026 178 V CB 1.444 33.289 31.823 0.036 0.000 1.080 178 V HN 0.729 nan 8.190 nan 0.000 0.444 179 T N 0.556 115.123 114.554 0.021 0.000 2.812 179 T HA 0.023 4.373 4.350 -0.000 0.000 0.264 179 T C 0.230 174.929 174.700 -0.001 0.000 1.042 179 T CA 2.116 64.219 62.100 0.005 0.000 1.140 179 T CB -0.252 68.626 68.868 0.016 0.000 0.870 179 T HN 0.906 nan 8.240 nan 0.000 0.445 180 D N -0.717 119.685 120.400 0.004 0.000 2.736 180 D HA 0.526 5.166 4.640 -0.000 0.000 0.243 180 D C 0.295 176.590 176.300 -0.009 0.000 1.304 180 D CA -0.422 53.569 54.000 -0.014 0.000 0.934 180 D CB 1.457 42.234 40.800 -0.037 0.000 1.382 180 D HN 0.048 nan 8.370 nan 0.000 0.571 181 A N 3.867 126.683 122.820 -0.006 0.000 2.216 181 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 181 A C 1.682 179.260 177.584 -0.010 0.000 1.160 181 A CA 0.849 52.888 52.037 0.003 0.000 0.725 181 A CB -0.081 18.918 19.000 -0.001 0.000 0.784 181 A HN 0.567 nan 8.150 nan 0.000 0.472 182 R N -0.607 119.873 120.500 -0.034 0.000 2.300 182 R HA 0.065 4.405 4.340 -0.000 0.000 0.199 182 R C -0.090 176.153 176.300 -0.095 0.000 0.920 182 R CA 0.186 56.256 56.100 -0.049 0.000 1.046 182 R CB -0.103 30.170 30.300 -0.045 0.000 0.984 182 R HN 0.290 nan 8.270 nan 0.000 0.493 183 T N 2.245 116.709 114.554 -0.149 0.000 2.908 183 T HA 0.008 4.358 4.350 -0.000 0.000 0.301 183 T C 0.217 174.703 174.700 -0.357 0.000 1.019 183 T CA 0.588 62.492 62.100 -0.325 0.000 1.152 183 T CB 0.600 69.128 68.868 -0.566 0.000 0.966 183 T HN 0.053 nan 8.240 nan 0.000 0.540 184 K N 3.704 123.914 120.400 -0.316 0.000 2.229 184 K HA 0.226 4.546 4.320 -0.000 0.000 0.247 184 K C -0.707 175.787 176.600 -0.177 0.000 1.117 184 K CA -0.322 55.857 56.287 -0.180 0.000 1.036 184 K CB 0.247 32.689 32.500 -0.097 0.000 1.654 184 K HN 0.515 nan 8.250 nan 0.000 0.405 185 Y N 1.361 121.661 120.300 -0.000 0.000 2.326 185 Y HA 0.058 4.608 4.550 -0.000 0.000 0.333 185 Y C 1.054 176.960 175.900 0.009 0.000 1.240 185 Y CA -0.404 57.700 58.100 0.007 0.000 1.365 185 Y CB 0.497 38.961 38.460 0.006 0.000 1.289 185 Y HN 0.135 nan 8.280 nan 0.000 0.548 186 K N 1.662 122.171 120.400 0.183 0.000 2.355 186 K HA -0.012 4.308 4.320 -0.000 0.000 0.270 186 K C 0.572 177.228 176.600 0.093 0.000 1.003 186 K CA 0.118 56.467 56.287 0.103 0.000 0.957 186 K CB 0.484 33.033 32.500 0.081 0.000 0.939 186 K HN 0.783 nan 8.250 nan 0.000 0.482 187 E N 1.134 121.371 120.200 0.062 0.000 2.371 187 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 187 E C -0.340 176.277 176.600 0.028 0.000 1.012 187 E CA 0.700 57.128 56.400 0.047 0.000 0.860 187 E CB 0.379 30.101 29.700 0.037 0.000 0.811 187 E HN 0.476 nan 8.360 nan 0.000 0.502 188 E N -1.359 118.857 120.200 0.027 0.000 2.288 188 E HA 0.427 4.777 4.350 -0.000 0.000 0.268 188 E C 0.077 176.687 176.600 0.017 0.000 0.885 188 E CA -0.134 56.274 56.400 0.014 0.000 0.767 188 E CB 2.067 31.775 29.700 0.014 0.000 1.220 188 E HN 0.087 nan 8.360 nan 0.000 0.427 189 G N 0.686 109.488 108.800 0.004 0.000 2.254 189 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.225 189 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.225 189 G C -0.022 174.876 174.900 -0.003 0.000 1.003 189 G CA 0.094 45.200 45.100 0.010 0.000 0.622 189 G HN 0.798 nan 8.290 nan 0.000 0.507 190 V N -2.161 117.740 119.914 -0.021 0.000 3.012 190 V HA 0.853 4.973 4.120 -0.000 0.000 0.307 190 V C -0.099 175.928 176.094 -0.112 0.000 1.166 190 V CA -1.165 61.101 62.300 -0.057 0.000 0.974 190 V CB 2.136 33.950 31.823 -0.016 0.000 1.040 190 V HN 0.656 nan 8.190 nan 0.000 0.428 191 V N 3.287 123.059 119.914 -0.237 0.000 2.333 191 V HA 0.659 4.779 4.120 -0.000 0.000 0.274 191 V C 0.741 176.851 176.094 0.027 0.000 1.028 191 V CA 0.631 62.756 62.300 -0.292 0.000 0.851 191 V CB 0.885 32.170 31.823 -0.897 0.000 1.000 191 V HN 1.271 nan 8.190 nan 0.000 0.456 192 T N 1.661 116.283 114.554 0.114 0.000 0.000 192 T HA 0.584 4.934 4.350 -0.000 0.000 0.000 192 T C 1.206 176.084 174.700 0.298 0.000 0.000 192 T CA -0.727 61.460 62.100 0.146 0.000 0.000 192 T CB 1.336 70.121 68.868 -0.137 0.000 0.000 192 T HN 0.174 nan 8.240 nan 0.000 0.000 193 I N 0.510 121.117 120.570 0.061 0.000 2.194 193 I HA -0.156 4.014 4.170 -0.000 0.000 0.246 193 I C 2.819 179.018 176.117 0.136 0.000 1.093 193 I CA 1.661 63.022 61.300 0.102 0.000 1.355 193 I CB -0.375 37.570 38.000 -0.091 0.000 1.046 193 I HN 0.769 nan 8.210 nan 0.000 0.413 194 K N 0.660 121.115 120.400 0.091 0.000 2.103 194 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 194 K C 1.998 178.645 176.600 0.079 0.000 1.048 194 K CA 1.890 58.224 56.287 0.079 0.000 0.930 194 K CB -0.068 32.477 32.500 0.075 0.000 0.716 194 K HN 0.262 nan 8.250 nan 0.000 0.444 195 T N 1.722 116.328 114.554 0.087 0.000 2.759 195 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 195 T C 1.714 176.452 174.700 0.062 0.000 1.042 195 T CA 1.305 63.439 62.100 0.058 0.000 1.140 195 T CB -0.053 68.834 68.868 0.032 0.000 0.864 195 T HN 0.143 nan 8.240 nan 0.000 0.455 196 I N 2.001 122.638 120.570 0.111 0.000 2.235 196 I HA -0.055 4.115 4.170 -0.000 0.000 0.241 196 I C 2.943 179.106 176.117 0.077 0.000 1.085 196 I CA 1.701 63.060 61.300 0.099 0.000 1.378 196 I CB -1.942 36.161 38.000 0.172 0.000 1.076 196 I HN 0.391 nan 8.210 nan 0.000 0.415 197 T N -2.098 112.508 114.554 0.088 0.000 3.055 197 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 197 T C 1.032 175.759 174.700 0.045 0.000 1.111 197 T CA 0.303 62.441 62.100 0.062 0.000 1.118 197 T CB 0.073 68.978 68.868 0.062 0.000 0.909 197 T HN 0.137 nan 8.240 nan 0.000 0.501 198 K N 0.043 120.470 120.400 0.045 0.000 3.407 198 K HA -0.114 4.205 4.320 -0.000 0.000 0.312 198 K C -0.260 176.359 176.600 0.031 0.000 1.302 198 K CA 1.042 57.349 56.287 0.034 0.000 0.931 198 K CB -1.914 30.601 32.500 0.025 0.000 1.257 198 K HN 0.593 nan 8.250 nan 0.000 0.454 199 K N 0.208 120.629 120.400 0.035 0.000 2.466 199 K HA 0.341 4.661 4.320 -0.000 0.000 0.260 199 K C -0.556 176.065 176.600 0.034 0.000 1.011 199 K CA -1.032 55.272 56.287 0.030 0.000 0.871 199 K CB 1.494 34.009 32.500 0.026 0.000 1.404 199 K HN -0.159 nan 8.250 nan 0.000 0.450 200 D N 1.282 121.699 120.400 0.028 0.000 2.357 200 D HA 0.100 4.740 4.640 -0.000 0.000 0.242 200 D C 0.260 176.577 176.300 0.028 0.000 1.153 200 D CA 0.324 54.342 54.000 0.029 0.000 0.918 200 D CB 0.620 41.432 40.800 0.020 0.000 1.181 200 D HN 0.251 nan 8.370 nan 0.000 0.435 201 M N 0.735 120.353 119.600 0.030 0.000 2.245 201 M HA 0.102 4.582 4.480 -0.000 0.000 0.330 201 M C 0.226 176.533 176.300 0.013 0.000 1.098 201 M CA -0.184 55.129 55.300 0.022 0.000 1.172 201 M CB 0.796 33.412 32.600 0.027 0.000 1.467 201 M HN 0.152 nan 8.290 nan 0.000 0.454 202 V N 0.197 120.116 119.914 0.008 0.000 3.096 202 V HA 0.398 4.518 4.120 -0.000 0.000 0.319 202 V C 0.819 176.913 176.094 0.000 0.000 1.103 202 V CA -0.830 61.473 62.300 0.005 0.000 1.016 202 V CB 1.385 33.212 31.823 0.006 0.000 1.090 202 V HN 0.956 nan 8.190 nan 0.000 0.449 203 N N 1.044 119.743 118.700 -0.001 0.000 2.272 203 N HA -0.215 4.525 4.740 -0.000 0.000 0.185 203 N C 1.221 176.728 175.510 -0.005 0.000 1.014 203 N CA 1.881 54.929 53.050 -0.004 0.000 0.870 203 N CB -0.586 37.898 38.487 -0.004 0.000 0.975 203 N HN 0.852 nan 8.380 nan 0.000 0.433 204 K N 0.033 120.432 120.400 -0.003 0.000 2.280 204 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 204 K C 0.599 177.195 176.600 -0.006 0.000 1.047 204 K CA 1.034 57.320 56.287 -0.003 0.000 0.942 204 K CB 0.026 32.527 32.500 0.001 0.000 0.739 204 K HN 0.222 nan 8.250 nan 0.000 0.457 205 D N 1.075 121.470 120.400 -0.009 0.000 2.371 205 D HA -0.097 4.543 4.640 -0.000 0.000 0.221 205 D C 1.294 177.582 176.300 -0.021 0.000 0.986 205 D CA 0.885 54.873 54.000 -0.019 0.000 0.899 205 D CB 0.197 40.982 40.800 -0.025 0.000 0.902 205 D HN 0.328 nan 8.370 nan 0.000 0.530 206 Q N 0.020 119.810 119.800 -0.016 0.000 2.425 206 Q HA 0.060 4.400 4.340 -0.000 0.000 0.204 206 Q C 1.130 177.115 176.000 -0.025 0.000 0.933 206 Q CA 0.172 55.964 55.803 -0.019 0.000 0.939 206 Q CB 0.956 29.685 28.738 -0.015 0.000 1.044 206 Q HN 0.230 nan 8.270 nan 0.000 0.513 207 V N -3.364 116.537 119.914 -0.021 0.000 3.998 207 V HA 0.445 4.565 4.120 -0.000 0.000 0.297 207 V C -0.595 175.489 176.094 -0.017 0.000 1.378 207 V CA -1.209 61.077 62.300 -0.023 0.000 0.949 207 V CB 0.664 32.478 31.823 -0.015 0.000 1.258 207 V HN 0.012 nan 8.190 nan 0.000 0.471 208 L N 2.581 123.798 121.223 -0.010 0.000 2.261 208 L HA 0.554 4.894 4.340 -0.000 0.000 0.289 208 L C -0.500 176.375 176.870 0.008 0.000 1.059 208 L CA 0.030 54.871 54.840 0.002 0.000 0.816 208 L CB 0.418 42.479 42.059 0.005 0.000 1.191 208 L HN 0.848 nan 8.230 nan 0.000 0.431 209 N N 6.258 124.966 118.700 0.013 0.000 2.511 209 N HA 0.387 5.127 4.740 -0.000 0.000 0.249 209 N C -2.110 173.417 175.510 0.029 0.000 0.971 209 N CA -2.302 50.758 53.050 0.017 0.000 0.938 209 N CB 1.846 40.340 38.487 0.012 0.000 1.131 209 N HN 0.236 nan 8.380 nan 0.000 0.505 210 P HA -0.067 nan 4.420 nan 0.000 0.220 210 P C 1.194 178.518 177.300 0.039 0.000 1.144 210 P CA 1.001 64.120 63.100 0.031 0.000 0.800 210 P CB 0.365 32.078 31.700 0.021 0.000 0.772 211 I N -1.692 118.901 120.570 0.039 0.000 2.439 211 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 211 I C 0.625 176.787 176.117 0.074 0.000 1.139 211 I CA 0.969 62.296 61.300 0.045 0.000 1.438 211 I CB -0.393 37.629 38.000 0.036 0.000 1.085 211 I HN -0.177 nan 8.210 nan 0.000 0.427 212 S N 3.068 118.818 115.700 0.083 0.000 3.919 212 S HA 0.222 4.692 4.470 -0.000 0.000 0.245 212 S C -0.074 174.677 174.600 0.251 0.000 1.344 212 S CA -0.066 58.216 58.200 0.138 0.000 0.896 212 S CB -0.473 62.756 63.200 0.048 0.000 1.557 212 S HN 0.212 nan 8.310 nan 0.000 0.468 213 K N 1.334 121.881 120.400 0.245 0.000 2.385 213 K HA 0.875 5.195 4.320 -0.000 0.000 0.248 213 K C -0.445 176.206 176.600 0.084 0.000 0.955 213 K CA -0.769 55.642 56.287 0.207 0.000 0.816 213 K CB 2.239 34.782 32.500 0.073 0.000 1.250 213 K HN 0.416 nan 8.250 nan 0.000 0.434 214 A N 1.498 124.234 122.820 -0.140 0.000 2.515 214 A HA 0.655 4.975 4.320 -0.000 0.000 0.299 214 A C -1.724 175.584 177.584 -0.460 0.000 1.179 214 A CA -0.847 50.956 52.037 -0.390 0.000 0.656 214 A CB 1.422 19.908 19.000 -0.857 0.000 1.306 214 A HN 0.584 nan 8.150 nan 0.000 0.459 215 K N -0.090 119.988 120.400 -0.537 0.000 2.427 215 K HA 0.483 4.803 4.320 -0.000 0.000 0.252 215 K C -1.465 174.632 176.600 -0.837 0.000 0.931 215 K CA -0.825 55.122 56.287 -0.567 0.000 0.793 215 K CB 2.360 34.631 32.500 -0.380 0.000 1.211 215 K HN 0.435 nan 8.250 nan 0.000 0.426 216 L N 4.573 125.263 121.223 -0.889 0.000 2.415 216 L HA 0.075 4.415 4.340 -0.000 0.000 0.269 216 L C -0.078 176.495 176.870 -0.495 0.000 1.244 216 L CA 0.489 54.748 54.840 -0.969 0.000 1.113 216 L CB -0.673 40.872 42.059 -0.858 0.000 1.352 216 L HN 0.623 nan 8.230 nan 0.000 0.433 217 D N 1.054 121.249 120.400 -0.343 0.000 2.398 217 D HA 0.107 4.747 4.640 -0.000 0.000 0.210 217 D C -0.186 176.143 176.300 0.048 0.000 1.094 217 D CA 0.087 54.042 54.000 -0.074 0.000 0.839 217 D CB 0.158 40.924 40.800 -0.057 0.000 0.963 217 D HN 0.376 nan 8.370 nan 0.000 0.506 218 K N -0.036 120.436 120.400 0.120 0.000 2.498 218 K HA 0.335 4.655 4.320 -0.000 0.000 0.254 218 K C -1.635 175.062 176.600 0.161 0.000 0.933 218 K CA -0.864 55.508 56.287 0.140 0.000 0.806 218 K CB 2.428 35.018 32.500 0.150 0.000 1.301 218 K HN -0.145 nan 8.250 nan 0.000 0.432 219 D N 0.361 120.827 120.400 0.110 0.000 2.302 219 D HA 0.306 4.946 4.640 -0.000 0.000 0.248 219 D C 0.727 177.110 176.300 0.139 0.000 1.094 219 D CA 0.780 54.855 54.000 0.125 0.000 0.897 219 D CB 0.807 41.656 40.800 0.081 0.000 1.200 219 D HN 0.656 nan 8.370 nan 0.000 0.429 220 G N 3.471 112.374 108.800 0.171 0.000 2.305 220 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.287 220 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.287 220 G C 0.634 175.606 174.900 0.120 0.000 1.036 220 G CA 0.679 45.869 45.100 0.150 0.000 0.887 220 G HN 0.421 nan 8.290 nan 0.000 0.505 221 M N -2.264 117.420 119.600 0.141 0.000 2.279 221 M HA 0.272 4.752 4.480 -0.000 0.000 0.278 221 M C 0.110 176.363 176.300 -0.077 0.000 1.142 221 M CA 0.283 55.582 55.300 -0.003 0.000 1.119 221 M CB 0.327 32.860 32.600 -0.113 0.000 1.741 221 M HN 0.182 nan 8.290 nan 0.000 0.601 222 Y N 2.260 122.625 120.300 0.109 0.000 2.454 222 Y HA 0.374 4.924 4.550 -0.000 0.000 0.345 222 Y C -2.084 174.045 175.900 0.382 0.000 0.970 222 Y CA -2.530 55.694 58.100 0.208 0.000 1.204 222 Y CB -0.014 38.434 38.460 -0.018 0.000 1.122 222 Y HN 0.004 nan 8.280 nan 0.000 0.514 223 P HA -0.069 nan 4.420 nan 0.000 0.268 223 P C 0.903 178.302 177.300 0.165 0.000 1.204 223 P CA 0.109 63.306 63.100 0.161 0.000 0.768 223 P CB 0.935 32.621 31.700 -0.024 0.000 0.842 224 V N 1.915 121.802 119.914 -0.046 0.000 2.970 224 V HA -0.165 3.955 4.120 -0.000 0.000 0.260 224 V C 1.373 177.347 176.094 -0.200 0.000 1.100 224 V CA 1.659 63.851 62.300 -0.180 0.000 1.122 224 V CB -1.463 30.108 31.823 -0.421 0.000 0.721 224 V HN 0.589 nan 8.190 nan 0.000 0.483 225 E N 0.232 120.334 120.200 -0.164 0.000 2.502 225 E HA 0.108 4.458 4.350 -0.000 0.000 0.194 225 E C 1.676 178.218 176.600 -0.097 0.000 1.062 225 E CA 0.858 57.199 56.400 -0.099 0.000 0.867 225 E CB -0.045 29.645 29.700 -0.017 0.000 0.888 225 E HN 0.664 nan 8.360 nan 0.000 0.510 226 I N -1.132 119.271 120.570 -0.279 0.000 3.673 226 I HA 0.155 4.325 4.170 -0.000 0.000 0.281 226 I C 0.203 175.798 176.117 -0.870 0.000 1.182 226 I CA -0.293 60.675 61.300 -0.554 0.000 1.391 226 I CB 0.340 37.830 38.000 -0.850 0.000 1.383 226 I HN 0.041 nan 8.210 nan 0.000 0.456 227 W N 2.952 124.043 121.300 -0.349 0.000 2.349 227 W HA 0.416 5.076 4.660 -0.000 0.000 0.309 227 W C -0.142 176.146 176.519 -0.385 0.000 1.083 227 W CA -0.396 56.764 57.345 -0.308 0.000 1.224 227 W CB 0.510 29.974 29.460 0.006 0.000 1.256 227 W HN -0.011 nan 8.180 nan 0.000 0.461 228 H N 2.058 121.345 119.070 0.361 0.000 2.731 228 H HA 0.361 4.917 4.556 -0.000 0.000 0.368 228 H C -2.379 172.981 175.328 0.054 0.000 1.168 228 H CA -2.664 53.544 56.048 0.267 0.000 1.181 228 H CB 1.277 31.123 29.762 0.141 0.000 1.743 228 H HN -0.038 nan 8.280 nan 0.000 0.547 229 P HA -0.074 nan 4.420 nan 0.000 0.264 229 P C -0.009 177.126 177.300 -0.274 0.000 1.193 229 P CA 0.236 63.054 63.100 -0.469 0.000 0.763 229 P CB 0.471 31.431 31.700 -1.234 0.000 0.810 230 D N 5.383 125.662 120.400 -0.202 0.000 2.365 230 D HA 0.074 4.714 4.640 -0.000 0.000 0.237 230 D C -1.308 175.006 176.300 0.023 0.000 1.190 230 D CA -2.302 51.669 54.000 -0.049 0.000 0.867 230 D CB 0.593 41.367 40.800 -0.043 0.000 1.050 230 D HN 0.217 nan 8.370 nan 0.000 0.491 231 P HA -0.045 nan 4.420 nan 0.000 0.229 231 P C 0.788 178.131 177.300 0.072 0.000 1.160 231 P CA 0.349 63.540 63.100 0.152 0.000 0.777 231 P CB 0.312 32.095 31.700 0.139 0.000 0.814 232 A N -0.693 122.152 122.820 0.042 0.000 2.167 232 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 232 A C 1.508 179.096 177.584 0.008 0.000 1.151 232 A CA 0.881 52.930 52.037 0.021 0.000 0.735 232 A CB -0.371 18.638 19.000 0.016 0.000 0.802 232 A HN 0.199 nan 8.150 nan 0.000 0.467 233 K N -2.288 118.116 120.400 0.008 0.000 1.908 233 K HA 0.322 4.642 4.320 -0.000 0.000 0.286 233 K C -0.471 176.128 176.600 -0.001 0.000 0.951 233 K CA -0.745 55.534 56.287 -0.013 0.000 0.966 233 K CB 0.278 32.754 32.500 -0.040 0.000 3.230 233 K HN 0.022 nan 8.250 nan 0.000 1.118 234 N N 1.761 120.446 118.700 -0.025 0.000 2.727 234 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 234 N C 0.125 175.626 175.510 -0.014 0.000 1.048 234 N CA 0.742 53.786 53.050 -0.010 0.000 0.714 234 N CB -0.670 37.874 38.487 0.095 0.000 0.959 234 N HN 0.456 nan 8.380 nan 0.000 0.544 235 E N 0.255 120.438 120.200 -0.029 0.000 2.268 235 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 235 E C 1.005 177.588 176.600 -0.028 0.000 0.995 235 E CA 0.857 57.240 56.400 -0.029 0.000 0.836 235 E CB 0.044 29.729 29.700 -0.025 0.000 0.763 235 E HN 0.332 nan 8.360 nan 0.000 0.491 236 N N -0.681 118.000 118.700 -0.031 0.000 2.275 236 N HA 0.122 4.862 4.740 -0.000 0.000 0.236 236 N C -1.411 174.089 175.510 -0.016 0.000 1.154 236 N CA 0.070 53.108 53.050 -0.020 0.000 0.866 236 N CB 0.798 39.271 38.487 -0.023 0.000 1.093 236 N HN -0.139 nan 8.380 nan 0.000 0.515 237 T N 0.063 114.604 114.554 -0.021 0.000 2.933 237 T HA 0.478 4.828 4.350 -0.000 0.000 0.305 237 T C -1.004 173.671 174.700 -0.041 0.000 1.092 237 T CA -0.717 61.380 62.100 -0.005 0.000 1.008 237 T CB 1.829 70.695 68.868 -0.004 0.000 1.102 237 T HN -0.145 nan 8.240 nan 0.000 0.469 238 R N 2.381 122.850 120.500 -0.051 0.000 2.393 238 R HA 0.511 4.851 4.340 -0.000 0.000 0.315 238 R C -1.226 174.885 176.300 -0.314 0.000 0.952 238 R CA -0.782 55.159 56.100 -0.265 0.000 0.842 238 R CB 0.813 31.035 30.300 -0.130 0.000 1.163 238 R HN 0.812 nan 8.270 nan 0.000 0.450 239 Y N -0.013 119.938 120.300 -0.582 0.000 2.536 239 Y HA 0.805 5.355 4.550 -0.000 0.000 0.347 239 Y C -1.096 174.291 175.900 -0.855 0.000 1.000 239 Y CA -1.815 55.984 58.100 -0.502 0.000 1.051 239 Y CB 1.406 39.740 38.460 -0.210 0.000 1.259 239 Y HN 0.295 nan 8.280 nan 0.000 0.468 240 F N 1.450 121.231 119.950 -0.282 0.000 2.562 240 F HA 0.779 5.306 4.527 -0.000 0.000 0.319 240 F C 0.213 175.957 175.800 -0.093 0.000 1.154 240 F CA -1.062 56.775 58.000 -0.272 0.000 0.931 240 F CB 2.303 40.987 39.000 -0.527 0.000 1.198 240 F HN 0.944 nan 8.300 nan 0.000 0.444 241 G N 1.987 110.899 108.800 0.187 0.000 2.619 241 G HA2 0.664 4.624 3.960 -0.000 0.000 0.296 241 G HA3 0.664 4.624 3.960 -0.000 0.000 0.296 241 G C -1.870 173.108 174.900 0.129 0.000 1.334 241 G CA -1.063 44.106 45.100 0.115 0.000 0.934 241 G HN 0.742 nan 8.290 nan 0.000 0.476 242 N N -1.373 117.384 118.700 0.095 0.000 2.405 242 N HA 0.564 5.304 4.740 -0.000 0.000 0.274 242 N C -1.768 173.894 175.510 0.253 0.000 1.170 242 N CA -0.935 52.221 53.050 0.177 0.000 0.848 242 N CB 2.146 40.732 38.487 0.164 0.000 1.629 242 N HN 0.635 nan 8.380 nan 0.000 0.481 243 Y N 0.008 120.414 120.300 0.177 0.000 2.477 243 Y HA 0.735 5.285 4.550 -0.000 0.000 0.347 243 Y C -1.569 174.422 175.900 0.152 0.000 0.981 243 Y CA -0.423 57.815 58.100 0.231 0.000 1.033 243 Y CB 2.451 41.083 38.460 0.287 0.000 1.245 243 Y HN 0.696 nan 8.280 nan 0.000 0.455 244 T N 5.059 119.207 114.554 -0.678 0.000 2.949 244 T HA 0.545 4.895 4.350 -0.000 0.000 0.300 244 T C 0.062 174.246 174.700 -0.861 0.000 0.988 244 T CA -0.277 61.480 62.100 -0.572 0.000 0.993 244 T CB 1.160 69.909 68.868 -0.199 0.000 0.984 244 T HN 0.996 nan 8.240 nan 0.000 0.442 245 G N 1.078 109.433 108.800 -0.741 0.000 2.630 245 G HA2 0.806 4.766 3.960 -0.000 0.000 0.223 245 G HA3 0.806 4.766 3.960 -0.000 0.000 0.223 245 G C 0.410 175.286 174.900 -0.040 0.000 1.434 245 G CA -0.037 44.879 45.100 -0.307 0.000 1.057 245 G HN 1.278 nan 8.290 nan 0.000 0.570 246 G N -2.903 105.963 108.800 0.110 0.000 2.663 246 G HA2 0.238 4.197 3.960 -0.000 0.000 0.686 246 G HA3 0.238 4.197 3.960 -0.000 0.000 0.686 246 G C 0.683 175.743 174.900 0.267 0.000 1.288 246 G CA 0.693 45.878 45.100 0.141 0.000 0.836 246 G HN 1.628 nan 8.290 nan 0.000 0.584 247 T N -4.302 110.393 114.554 0.235 0.000 3.033 247 T HA 0.280 4.630 4.350 -0.000 0.000 0.248 247 T C 1.795 176.695 174.700 0.334 0.000 1.040 247 T CA 2.111 64.392 62.100 0.303 0.000 1.133 247 T CB 0.090 69.026 68.868 0.115 0.000 0.895 247 T HN 1.981 nan 8.240 nan 0.000 0.465 248 T N 0.096 114.771 114.554 0.202 0.000 3.393 248 T HA 0.287 4.637 4.350 -0.000 0.000 0.298 248 T C 0.066 174.832 174.700 0.110 0.000 1.004 248 T CA -0.479 61.718 62.100 0.161 0.000 0.956 248 T CB -0.329 68.603 68.868 0.108 0.000 1.182 248 T HN 0.207 nan 8.240 nan 0.000 0.497 249 T N 5.035 119.648 114.554 0.100 0.000 2.908 249 T HA 0.244 4.594 4.350 -0.000 0.000 0.301 249 T C -2.552 172.176 174.700 0.045 0.000 1.019 249 T CA -0.465 61.668 62.100 0.054 0.000 1.152 249 T CB 0.376 69.259 68.868 0.025 0.000 0.966 249 T HN 0.183 nan 8.240 nan 0.000 0.540 250 P HA 0.232 nan 4.420 nan 0.000 0.271 250 P C -2.419 174.899 177.300 0.030 0.000 1.220 250 P CA -1.209 61.913 63.100 0.036 0.000 0.768 250 P CB -0.183 31.535 31.700 0.031 0.000 0.848 251 P HA 0.159 nan 4.420 nan 0.000 0.275 251 P C -0.833 176.493 177.300 0.043 0.000 1.227 251 P CA 0.168 63.292 63.100 0.040 0.000 0.781 251 P CB 0.627 32.352 31.700 0.041 0.000 0.906 252 V N 4.326 124.269 119.914 0.049 0.000 2.709 252 V HA 0.608 4.728 4.120 -0.000 0.000 0.308 252 V C -0.537 175.568 176.094 0.019 0.000 1.062 252 V CA -0.521 61.799 62.300 0.033 0.000 0.901 252 V CB 1.887 33.722 31.823 0.021 0.000 1.003 252 V HN 0.364 nan 8.190 nan 0.000 0.425 253 L N 3.901 125.137 121.223 0.021 0.000 2.549 253 L HA 0.685 5.025 4.340 -0.000 0.000 0.259 253 L C -1.080 175.832 176.870 0.069 0.000 0.934 253 L CA -0.064 54.779 54.840 0.006 0.000 0.865 253 L CB 2.523 44.592 42.059 0.016 0.000 1.352 253 L HN 0.696 nan 8.230 nan 0.000 0.410 254 Q N 3.081 122.897 119.800 0.027 0.000 2.345 254 Q HA 0.836 5.176 4.340 -0.000 0.000 0.268 254 Q C -1.621 174.432 176.000 0.089 0.000 1.054 254 Q CA -0.161 55.625 55.803 -0.029 0.000 0.835 254 Q CB 2.307 30.990 28.738 -0.093 0.000 1.339 254 Q HN 0.433 nan 8.270 nan 0.000 0.447 255 F N -2.022 117.870 119.950 -0.097 0.000 2.605 255 F HA 0.839 5.366 4.527 -0.000 0.000 0.320 255 F C -0.752 174.994 175.800 -0.090 0.000 1.159 255 F CA -0.752 57.185 58.000 -0.105 0.000 0.999 255 F CB 1.605 40.542 39.000 -0.105 0.000 1.258 255 F HN 0.393 nan 8.300 nan 0.000 0.464 256 T N 1.311 115.870 114.554 0.008 0.000 2.885 256 T HA 0.304 4.654 4.350 -0.000 0.000 0.322 256 T C -0.663 174.025 174.700 -0.020 0.000 1.387 256 T CA -0.615 61.458 62.100 -0.045 0.000 1.041 256 T CB 1.330 70.139 68.868 -0.099 0.000 1.287 256 T HN 0.909 nan 8.240 nan 0.000 0.491 257 N N 1.196 119.882 118.700 -0.024 0.000 2.276 257 N HA 0.070 4.810 4.740 -0.000 0.000 0.212 257 N C 1.032 176.531 175.510 -0.020 0.000 1.127 257 N CA 0.474 53.512 53.050 -0.021 0.000 0.834 257 N CB 0.032 38.500 38.487 -0.031 0.000 1.014 257 N HN 0.660 nan 8.380 nan 0.000 0.491 258 T N -3.311 111.225 114.554 -0.030 0.000 3.054 258 T HA 0.248 4.598 4.350 -0.000 0.000 0.255 258 T C 0.224 174.905 174.700 -0.031 0.000 1.035 258 T CA -0.455 61.628 62.100 -0.028 0.000 0.941 258 T CB -0.008 68.839 68.868 -0.035 0.000 1.026 258 T HN 0.063 nan 8.240 nan 0.000 0.533 259 L N 2.739 123.938 121.223 -0.039 0.000 2.272 259 L HA 0.598 4.938 4.340 -0.000 0.000 0.289 259 L C -0.729 176.112 176.870 -0.048 0.000 1.032 259 L CA 0.054 54.865 54.840 -0.048 0.000 0.810 259 L CB 1.388 43.407 42.059 -0.066 0.000 1.205 259 L HN 0.043 nan 8.230 nan 0.000 0.422 260 T N 3.079 117.611 114.554 -0.036 0.000 2.794 260 T HA 0.438 4.788 4.350 -0.000 0.000 0.280 260 T C -0.265 174.414 174.700 -0.036 0.000 0.987 260 T CA -0.372 61.711 62.100 -0.028 0.000 0.993 260 T CB 1.037 69.903 68.868 -0.005 0.000 0.939 260 T HN 0.609 nan 8.240 nan 0.000 0.449 261 T N 3.154 117.682 114.554 -0.043 0.000 2.743 261 T HA 0.357 4.707 4.350 -0.000 0.000 0.292 261 T C 0.406 175.121 174.700 0.026 0.000 0.972 261 T CA -0.502 61.565 62.100 -0.054 0.000 0.967 261 T CB 0.613 69.411 68.868 -0.116 0.000 0.926 261 T HN 0.329 nan 8.240 nan 0.000 0.459 262 V N 5.443 125.386 119.914 0.048 0.000 2.572 262 V HA 0.131 4.251 4.120 -0.000 0.000 0.291 262 V C 1.112 177.299 176.094 0.155 0.000 1.039 262 V CA 0.151 62.503 62.300 0.087 0.000 1.055 262 V CB 0.699 32.566 31.823 0.073 0.000 0.969 262 V HN 0.856 nan 8.190 nan 0.000 0.482 263 L N 4.963 126.273 121.223 0.146 0.000 2.693 263 L HA 0.310 4.650 4.340 -0.000 0.000 0.235 263 L C 0.368 177.302 176.870 0.108 0.000 1.127 263 L CA 0.053 54.995 54.840 0.170 0.000 0.914 263 L CB 0.082 42.241 42.059 0.167 0.000 1.193 263 L HN 0.460 nan 8.230 nan 0.000 0.502 264 L N 1.101 122.376 121.223 0.086 0.000 2.426 264 L HA 0.102 4.442 4.340 -0.000 0.000 0.271 264 L C 0.265 177.162 176.870 0.045 0.000 1.169 264 L CA -0.526 54.349 54.840 0.059 0.000 0.836 264 L CB 0.335 42.426 42.059 0.052 0.000 1.112 264 L HN 0.143 nan 8.230 nan 0.000 0.465 265 D N 1.426 121.842 120.400 0.027 0.000 2.447 265 D HA -0.029 4.611 4.640 -0.000 0.000 0.265 265 D C 1.011 177.319 176.300 0.013 0.000 1.250 265 D CA -0.527 53.479 54.000 0.009 0.000 1.046 265 D CB 0.297 41.094 40.800 -0.006 0.000 1.095 265 D HN 0.610 nan 8.370 nan 0.000 0.555 266 E N -0.147 120.055 120.200 0.004 0.000 2.267 266 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 266 E C 0.226 176.832 176.600 0.011 0.000 0.998 266 E CA 0.980 57.384 56.400 0.007 0.000 0.830 266 E CB -0.539 29.162 29.700 0.001 0.000 0.751 266 E HN 0.402 nan 8.360 nan 0.000 0.491 267 N N 0.529 119.235 118.700 0.011 0.000 2.268 267 N HA 0.097 4.837 4.740 -0.000 0.000 0.204 267 N C 0.761 176.283 175.510 0.020 0.000 1.124 267 N CA 0.774 53.832 53.050 0.014 0.000 0.838 267 N CB 0.954 39.449 38.487 0.012 0.000 0.994 267 N HN 0.440 nan 8.380 nan 0.000 0.489 268 G N 0.207 109.021 108.800 0.024 0.000 2.148 268 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 268 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 268 G C -0.136 174.784 174.900 0.034 0.000 0.981 268 G CA 0.280 45.398 45.100 0.030 0.000 0.670 268 G HN 0.188 nan 8.290 nan 0.000 0.528 269 V N 0.302 120.234 119.914 0.031 0.000 2.459 269 V HA 0.818 4.938 4.120 -0.000 0.000 0.295 269 V C 1.055 177.172 176.094 0.037 0.000 1.029 269 V CA -0.084 62.237 62.300 0.034 0.000 0.874 269 V CB 1.497 33.337 31.823 0.028 0.000 0.985 269 V HN 0.647 nan 8.190 nan 0.000 0.438 270 G N 4.392 113.220 108.800 0.048 0.000 2.557 270 G HA2 0.628 4.588 3.960 -0.000 0.000 0.302 270 G HA3 0.628 4.588 3.960 -0.000 0.000 0.302 270 G C -2.915 172.015 174.900 0.051 0.000 1.311 270 G CA -1.747 43.386 45.100 0.055 0.000 1.030 270 G HN 0.552 nan 8.290 nan 0.000 0.509 271 P HA 0.213 nan 4.420 nan 0.000 0.268 271 P C -0.564 176.774 177.300 0.064 0.000 1.204 271 P CA 0.161 63.290 63.100 0.049 0.000 0.768 271 P CB 0.654 32.388 31.700 0.056 0.000 0.842 272 L N 3.325 124.581 121.223 0.055 0.000 2.307 272 L HA 0.359 4.699 4.340 -0.000 0.000 0.284 272 L C -0.128 176.788 176.870 0.078 0.000 1.023 272 L CA -0.752 54.129 54.840 0.068 0.000 0.810 272 L CB 1.338 43.424 42.059 0.046 0.000 1.231 272 L HN 0.338 nan 8.230 nan 0.000 0.423 273 C N 3.200 122.569 119.300 0.114 0.000 2.252 273 C HA 0.090 4.550 4.460 -0.000 0.000 0.342 273 C C 1.768 176.815 174.990 0.095 0.000 1.110 273 C CA -0.809 58.281 59.018 0.119 0.000 1.581 273 C CB -0.829 27.009 27.740 0.163 0.000 2.087 273 C HN 0.866 nan 8.230 nan 0.000 0.500 274 K N 2.032 122.472 120.400 0.067 0.000 2.283 274 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 274 K C 1.191 177.821 176.600 0.050 0.000 1.048 274 K CA 1.487 57.802 56.287 0.046 0.000 0.948 274 K CB 0.142 32.658 32.500 0.028 0.000 0.742 274 K HN 0.642 nan 8.250 nan 0.000 0.458 275 G N 1.130 109.970 108.800 0.068 0.000 4.379 275 G HA2 0.098 4.058 3.960 -0.000 0.000 0.290 275 G HA3 0.098 4.058 3.960 -0.000 0.000 0.290 275 G C -0.934 174.005 174.900 0.064 0.000 1.065 275 G CA -0.544 44.592 45.100 0.061 0.000 0.833 275 G HN 0.291 nan 8.290 nan 0.000 0.512 276 E N -0.713 119.541 120.200 0.091 0.000 2.403 276 E HA -0.178 4.172 4.350 -0.000 0.000 0.241 276 E C 0.626 177.233 176.600 0.012 0.000 1.201 276 E CA 0.581 57.041 56.400 0.100 0.000 0.721 276 E CB -1.214 28.557 29.700 0.117 0.000 1.245 276 E HN 0.587 nan 8.360 nan 0.000 0.392 277 G N 0.896 109.692 108.800 -0.007 0.000 2.737 277 G HA2 0.504 4.464 3.960 -0.000 0.000 0.290 277 G HA3 0.504 4.464 3.960 -0.000 0.000 0.290 277 G C -0.910 173.902 174.900 -0.147 0.000 1.482 277 G CA -0.786 44.235 45.100 -0.132 0.000 1.017 277 G HN 0.051 nan 8.290 nan 0.000 0.529 278 L N 2.475 123.566 121.223 -0.219 0.000 2.305 278 L HA 0.655 4.995 4.340 -0.000 0.000 0.281 278 L C -1.175 175.528 176.870 -0.278 0.000 1.085 278 L CA -0.916 53.831 54.840 -0.154 0.000 0.813 278 L CB 0.367 42.322 42.059 -0.173 0.000 1.157 278 L HN 0.475 nan 8.230 nan 0.000 0.436 279 Y N 5.565 125.793 120.300 -0.120 0.000 2.331 279 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 279 Y C -0.391 175.410 175.900 -0.165 0.000 0.992 279 Y CA -0.510 57.506 58.100 -0.141 0.000 1.121 279 Y CB 1.311 39.696 38.460 -0.125 0.000 1.184 279 Y HN 0.392 nan 8.280 nan 0.000 0.469 280 L N 3.356 124.500 121.223 -0.130 0.000 2.341 280 L HA 0.672 5.012 4.340 -0.000 0.000 0.278 280 L C -0.502 176.303 176.870 -0.108 0.000 1.005 280 L CA -0.511 54.150 54.840 -0.298 0.000 0.818 280 L CB 1.778 43.345 42.059 -0.820 0.000 1.259 280 L HN 0.560 nan 8.230 nan 0.000 0.418 281 S N 1.646 117.400 115.700 0.090 0.000 2.536 281 S HA 0.813 5.283 4.470 -0.000 0.000 0.287 281 S C -0.765 174.151 174.600 0.527 0.000 1.101 281 S CA -0.712 57.632 58.200 0.240 0.000 0.950 281 S CB 2.232 65.479 63.200 0.079 0.000 1.056 281 S HN 0.863 nan 8.310 nan 0.000 0.481 282 C N -0.062 119.600 119.300 0.602 0.000 3.231 282 C HA 0.910 5.370 4.460 -0.000 0.000 0.343 282 C C -1.465 173.679 174.990 0.256 0.000 1.349 282 C CA -0.728 58.605 59.018 0.525 0.000 1.209 282 C CB 0.609 28.669 27.740 0.533 0.000 1.475 282 C HN 0.976 nan 8.230 nan 0.000 0.460 283 V N 1.248 121.174 119.914 0.021 0.000 2.882 283 V HA 0.641 4.761 4.120 -0.000 0.000 0.295 283 V C -2.074 173.950 176.094 -0.117 0.000 1.273 283 V CA 0.068 62.278 62.300 -0.150 0.000 0.949 283 V CB 1.984 33.530 31.823 -0.461 0.000 1.071 283 V HN 1.045 nan 8.190 nan 0.000 0.432 284 D N 7.321 127.671 120.400 -0.082 0.000 2.363 284 D HA 0.402 5.042 4.640 -0.000 0.000 0.258 284 D C -0.424 175.772 176.300 -0.172 0.000 1.259 284 D CA 0.012 53.968 54.000 -0.073 0.000 0.921 284 D CB 1.693 42.576 40.800 0.138 0.000 1.201 284 D HN 0.485 nan 8.370 nan 0.000 0.524 285 I N 2.003 122.391 120.570 -0.303 0.000 2.342 285 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 285 I C 1.566 177.546 176.117 -0.229 0.000 1.010 285 I CA -0.327 60.842 61.300 -0.218 0.000 1.308 285 I CB 1.330 39.204 38.000 -0.210 0.000 1.400 285 I HN 0.117 nan 8.210 nan 0.000 0.488 286 M N 4.066 123.601 119.600 -0.108 0.000 2.465 286 M HA 0.316 4.796 4.480 -0.000 0.000 0.249 286 M C 0.870 177.125 176.300 -0.077 0.000 1.130 286 M CA 0.195 55.464 55.300 -0.052 0.000 1.067 286 M CB -0.335 32.246 32.600 -0.032 0.000 1.394 286 M HN 0.891 nan 8.290 nan 0.000 0.483 287 G N -0.670 108.049 108.800 -0.135 0.000 2.250 287 G HA2 0.010 3.970 3.960 -0.000 0.000 0.252 287 G HA3 0.010 3.970 3.960 -0.000 0.000 0.252 287 G C -1.977 172.760 174.900 -0.271 0.000 1.325 287 G CA -0.945 43.958 45.100 -0.329 0.000 1.091 287 G HN 0.233 nan 8.290 nan 0.000 0.476 288 W N 0.513 121.892 121.300 0.132 0.000 2.962 288 W HA 0.697 5.357 4.660 -0.000 0.000 0.341 288 W C 0.400 176.995 176.519 0.127 0.000 1.155 288 W CA -0.699 56.720 57.345 0.124 0.000 1.165 288 W CB 1.915 31.376 29.460 0.002 0.000 1.435 288 W HN 0.959 nan 8.180 nan 0.000 0.546 289 R N 0.026 120.787 120.500 0.435 0.000 2.732 289 R HA 0.815 5.155 4.340 -0.000 0.000 0.278 289 R C -1.550 174.772 176.300 0.037 0.000 0.976 289 R CA -0.679 55.556 56.100 0.225 0.000 0.963 289 R CB 1.676 32.102 30.300 0.210 0.000 1.150 289 R HN 0.163 nan 8.270 nan 0.000 0.478 290 V N 2.096 121.949 119.914 -0.101 0.000 2.540 290 V HA 0.324 4.444 4.120 -0.000 0.000 0.302 290 V C 0.468 176.492 176.094 -0.116 0.000 1.035 290 V CA -0.704 61.457 62.300 -0.232 0.000 0.873 290 V CB 1.629 33.225 31.823 -0.379 0.000 0.992 290 V HN 1.059 nan 8.190 nan 0.000 0.428 291 T N 2.048 116.568 114.554 -0.056 0.000 2.788 291 T HA 0.330 4.680 4.350 -0.000 0.000 0.280 291 T C 0.791 175.426 174.700 -0.107 0.000 0.984 291 T CA -0.444 61.625 62.100 -0.051 0.000 0.972 291 T CB 0.832 69.726 68.868 0.043 0.000 1.039 291 T HN 0.572 nan 8.240 nan 0.000 0.530 292 R N 0.507 120.909 120.500 -0.163 0.000 2.310 292 R HA 0.178 4.518 4.340 -0.000 0.000 0.202 292 R C -0.098 176.105 176.300 -0.163 0.000 0.933 292 R CA -0.090 55.883 56.100 -0.212 0.000 1.054 292 R CB -0.058 30.016 30.300 -0.377 0.000 0.985 292 R HN 0.520 nan 8.270 nan 0.000 0.489 293 N N 1.027 119.662 118.700 -0.108 0.000 2.621 293 N HA 0.061 4.801 4.740 -0.000 0.000 0.237 293 N C -0.870 174.615 175.510 -0.041 0.000 0.997 293 N CA -0.465 52.492 53.050 -0.154 0.000 0.918 293 N CB 0.878 39.321 38.487 -0.073 0.000 1.122 293 N HN 0.032 nan 8.380 nan 0.000 0.510 294 Y N 0.285 120.571 120.300 -0.022 0.000 3.491 294 Y HA -0.278 4.272 4.550 -0.000 0.000 0.215 294 Y C -0.036 175.851 175.900 -0.022 0.000 1.219 294 Y CA 0.232 58.318 58.100 -0.024 0.000 1.485 294 Y CB -2.428 36.019 38.460 -0.022 0.000 1.450 294 Y HN 0.575 nan 8.280 nan 0.000 0.603 295 D N -2.552 117.906 120.400 0.097 0.000 2.751 295 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 295 D C -0.059 176.309 176.300 0.113 0.000 1.149 295 D CA 1.044 55.081 54.000 0.061 0.000 0.682 295 D CB -1.091 39.763 40.800 0.090 0.000 1.068 295 D HN 0.271 nan 8.370 nan 0.000 0.429 296 V N 0.944 120.908 119.914 0.083 0.000 2.540 296 V HA -0.019 4.101 4.120 -0.000 0.000 0.297 296 V C 0.862 176.986 176.094 0.050 0.000 1.024 296 V CA 0.402 62.740 62.300 0.063 0.000 1.105 296 V CB 0.574 32.423 31.823 0.043 0.000 0.938 296 V HN 0.209 nan 8.190 nan 0.000 0.482 297 H N 3.702 122.637 119.070 -0.225 0.000 2.467 297 H HA 0.551 5.107 4.556 -0.000 0.000 0.331 297 H C -0.095 175.118 175.328 -0.192 0.000 1.120 297 H CA -0.346 55.565 56.048 -0.229 0.000 1.270 297 H CB 0.700 30.085 29.762 -0.629 0.000 1.466 297 H HN 0.641 nan 8.280 nan 0.000 0.504 298 H N 2.446 121.642 119.070 0.210 0.000 2.658 298 H HA 0.027 4.583 4.556 -0.000 0.000 0.337 298 H C -0.569 175.106 175.328 0.578 0.000 1.009 298 H CA -0.771 55.486 56.048 0.349 0.000 1.231 298 H CB 0.877 30.830 29.762 0.319 0.000 1.508 298 H HN 0.625 nan 8.280 nan 0.000 0.517 299 W N 2.406 124.091 121.300 0.641 0.000 2.170 299 W HA 0.134 4.794 4.660 -0.000 0.000 0.342 299 W C 0.855 177.577 176.519 0.339 0.000 1.294 299 W CA 0.017 57.616 57.345 0.423 0.000 1.246 299 W CB 0.473 30.087 29.460 0.256 0.000 1.156 299 W HN 0.343 nan 8.180 nan 0.000 0.572 300 R N 1.776 122.485 120.500 0.348 0.000 2.561 300 R HA 0.683 5.023 4.340 -0.000 0.000 0.297 300 R C -0.527 175.678 176.300 -0.158 0.000 0.969 300 R CA -0.664 55.354 56.100 -0.137 0.000 0.879 300 R CB 1.166 31.257 30.300 -0.348 0.000 1.178 300 R HN 0.558 nan 8.270 nan 0.000 0.445 301 G N 3.067 111.709 108.800 -0.264 0.000 2.533 301 G HA2 0.680 4.640 3.960 -0.000 0.000 0.304 301 G HA3 0.680 4.640 3.960 -0.000 0.000 0.304 301 G C -1.509 173.257 174.900 -0.223 0.000 1.263 301 G CA -0.654 44.335 45.100 -0.185 0.000 0.964 301 G HN 0.438 nan 8.290 nan 0.000 0.479 302 L N 1.219 122.361 121.223 -0.136 0.000 2.354 302 L HA 0.536 4.876 4.340 -0.000 0.000 0.264 302 L C -2.084 174.749 176.870 -0.061 0.000 1.008 302 L CA -2.161 52.602 54.840 -0.127 0.000 0.819 302 L CB 3.224 45.216 42.059 -0.111 0.000 1.339 302 L HN 0.347 nan 8.230 nan 0.000 0.420 303 P HA 0.158 nan 4.420 nan 0.000 0.274 303 P C -1.385 175.943 177.300 0.047 0.000 1.231 303 P CA -0.460 62.663 63.100 0.038 0.000 0.790 303 P CB 1.215 32.944 31.700 0.047 0.000 0.951 304 R N 2.142 122.713 120.500 0.120 0.000 2.534 304 R HA 0.365 4.705 4.340 -0.000 0.000 0.301 304 R C -1.315 175.069 176.300 0.141 0.000 0.961 304 R CA -0.821 55.297 56.100 0.029 0.000 0.871 304 R CB 0.904 31.162 30.300 -0.069 0.000 1.170 304 R HN 0.486 nan 8.270 nan 0.000 0.446 305 Y N 4.573 124.813 120.300 -0.100 0.000 2.334 305 Y HA 0.502 5.052 4.550 -0.000 0.000 0.328 305 Y C -1.660 174.160 175.900 -0.134 0.000 1.130 305 Y CA -0.526 57.593 58.100 0.031 0.000 1.163 305 Y CB 0.892 39.349 38.460 -0.004 0.000 1.207 305 Y HN 0.491 nan 8.280 nan 0.000 0.471 306 F N 4.409 123.874 119.950 -0.809 0.000 2.556 306 F HA 0.473 5.000 4.527 -0.000 0.000 0.314 306 F C -0.682 174.608 175.800 -0.850 0.000 1.106 306 F CA -1.071 56.553 58.000 -0.627 0.000 0.911 306 F CB 2.198 41.019 39.000 -0.298 0.000 1.190 306 F HN 0.372 nan 8.300 nan 0.000 0.448 307 K N 4.150 124.367 120.400 -0.306 0.000 2.656 307 K HA 0.624 4.944 4.320 -0.000 0.000 0.241 307 K C -1.781 174.795 176.600 -0.039 0.000 0.967 307 K CA -0.364 55.824 56.287 -0.164 0.000 0.946 307 K CB 0.729 33.224 32.500 -0.008 0.000 1.164 307 K HN 0.575 nan 8.250 nan 0.000 0.459 308 I N 2.416 122.965 120.570 -0.036 0.000 2.385 308 I HA 0.239 4.409 4.170 -0.000 0.000 0.294 308 I C 0.112 176.212 176.117 -0.030 0.000 0.988 308 I CA -0.283 61.011 61.300 -0.011 0.000 1.265 308 I CB 2.025 40.012 38.000 -0.021 0.000 1.388 308 I HN 0.406 nan 8.210 nan 0.000 0.480 309 T N 7.187 121.741 114.554 -0.000 0.000 2.767 309 T HA 0.729 5.079 4.350 -0.000 0.000 0.284 309 T C -0.346 174.363 174.700 0.015 0.000 0.973 309 T CA -0.386 61.716 62.100 0.003 0.000 0.996 309 T CB 0.499 69.383 68.868 0.027 0.000 0.927 309 T HN 0.195 nan 8.240 nan 0.000 0.456 310 L N 3.507 124.731 121.223 0.001 0.000 2.354 310 L HA 0.776 5.116 4.340 -0.000 0.000 0.264 310 L C 0.092 177.113 176.870 0.251 0.000 1.008 310 L CA -1.057 53.829 54.840 0.077 0.000 0.819 310 L CB 1.860 43.870 42.059 -0.081 0.000 1.339 310 L HN 0.605 nan 8.230 nan 0.000 0.420 311 R N -0.065 120.645 120.500 0.350 0.000 2.771 311 R HA 0.644 4.984 4.340 -0.000 0.000 0.274 311 R C -1.419 174.973 176.300 0.152 0.000 0.987 311 R CA -1.073 55.198 56.100 0.284 0.000 0.908 311 R CB 1.709 32.081 30.300 0.120 0.000 1.213 311 R HN 0.372 nan 8.270 nan 0.000 0.468 312 K N 1.570 121.856 120.400 -0.190 0.000 2.218 312 K HA 0.243 4.563 4.320 -0.000 0.000 0.276 312 K C -0.391 175.993 176.600 -0.361 0.000 1.022 312 K CA -0.554 55.422 56.287 -0.518 0.000 0.946 312 K CB 1.068 33.093 32.500 -0.791 0.000 1.000 312 K HN 0.390 nan 8.250 nan 0.000 0.468 313 R N 2.054 122.346 120.500 -0.347 0.000 2.621 313 R HA 0.252 4.592 4.340 -0.000 0.000 0.292 313 R C -1.704 174.452 176.300 -0.240 0.000 0.969 313 R CA -0.493 55.478 56.100 -0.215 0.000 0.887 313 R CB 0.753 31.013 30.300 -0.067 0.000 1.180 313 R HN 0.529 nan 8.270 nan 0.000 0.450 314 W N 5.338 126.603 121.300 -0.059 0.000 2.356 314 W HA 0.364 5.024 4.660 -0.000 0.000 0.311 314 W C -0.110 176.386 176.519 -0.038 0.000 1.328 314 W CA -0.347 56.966 57.345 -0.054 0.000 1.251 314 W CB 1.184 30.618 29.460 -0.043 0.000 1.280 314 W HN 0.318 nan 8.180 nan 0.000 0.524 315 V N 1.458 121.495 119.914 0.206 0.000 2.823 315 V HA 0.581 4.701 4.120 -0.000 0.000 0.312 315 V C -0.169 175.988 176.094 0.106 0.000 1.072 315 V CA -1.732 60.636 62.300 0.114 0.000 0.937 315 V CB 1.571 33.427 31.823 0.054 0.000 1.013 315 V HN 0.382 nan 8.190 nan 0.000 0.430 316 K N 0.000 120.441 120.400 0.068 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.315 56.287 0.046 0.000 0.838 316 K CB 0.000 32.516 32.500 0.027 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543