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 2ig2_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSA SGTPGQRVTI ScSGTSIGSS TVNWYQQLPG MAPKLLIYRD DATA SEQUENCE AMRPSGVPDR FSGSKSGASA SLAIGGLQSE DETDYYcAAW DVSLNAYVFG DATA SEQUENCE TGTKVTVLGQ PKANPTVTLF PPSSEELQAN KATLVcLISD FYPGAVTVAW DATA SEQUENCE KADGSPVKAG VETTKPSKQS NNKYAASSYL SLTPEQWKSH RSYScQVTHE DATA SEQUENCE GSTVEKTVAP TECS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.972 176.000 -0.047 0.000 1.003 1 Q CA 0.000 55.776 55.803 -0.046 0.000 1.022 1 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 2 S N 1.420 117.104 115.700 -0.027 0.000 3.208 2 S HA 0.204 4.674 4.470 0.000 0.000 0.195 2 S C 0.079 174.675 174.600 -0.008 0.000 1.394 2 S CA -0.279 57.911 58.200 -0.017 0.000 1.127 2 S CB 0.292 63.494 63.200 0.004 0.000 1.282 2 S HN 0.360 nan 8.310 nan 0.000 0.513 3 V N 3.134 123.036 119.914 -0.021 0.000 2.267 3 V HA 0.298 4.418 4.120 0.000 0.000 0.254 3 V C 0.056 176.138 176.094 -0.022 0.000 1.144 3 V CA 0.108 62.400 62.300 -0.014 0.000 0.992 3 V CB -0.263 31.550 31.823 -0.017 0.000 1.199 3 V HN 0.647 nan 8.190 nan 0.000 0.493 4 L N 3.931 125.149 121.223 -0.008 0.000 2.678 4 L HA 0.289 4.629 4.340 0.000 0.000 0.250 4 L C 0.310 177.191 176.870 0.019 0.000 1.455 4 L CA -0.102 54.732 54.840 -0.010 0.000 0.823 4 L CB 1.259 43.295 42.059 -0.037 0.000 1.107 4 L HN 0.512 nan 8.230 nan 0.000 0.514 5 T N 0.326 114.895 114.554 0.025 0.000 2.769 5 T HA 0.211 4.561 4.350 0.000 0.000 0.293 5 T C 0.088 174.822 174.700 0.056 0.000 0.931 5 T CA -0.018 62.106 62.100 0.040 0.000 1.139 5 T CB 0.643 69.531 68.868 0.033 0.000 0.881 5 T HN 0.372 nan 8.240 nan 0.000 0.532 6 Q N 3.331 123.172 119.800 0.068 0.000 2.306 6 Q HA 0.365 4.705 4.340 0.000 0.000 0.265 6 Q C -2.536 173.509 176.000 0.074 0.000 1.022 6 Q CA -2.624 53.234 55.803 0.092 0.000 0.853 6 Q CB 1.373 30.177 28.738 0.110 0.000 1.327 6 Q HN 0.359 nan 8.270 nan 0.000 0.449 7 P HA 0.053 nan 4.420 nan 0.000 0.270 7 P C -2.155 175.177 177.300 0.053 0.000 1.242 7 P CA -1.174 61.960 63.100 0.055 0.000 0.768 7 P CB 0.377 32.107 31.700 0.050 0.000 0.820 8 P HA -0.117 nan 4.420 nan 0.000 0.219 8 P C 0.304 177.627 177.300 0.039 0.000 1.146 8 P CA 1.403 64.526 63.100 0.038 0.000 0.808 8 P CB 0.180 31.900 31.700 0.033 0.000 0.779 9 S N -2.037 113.684 115.700 0.036 0.000 2.627 9 S HA 0.793 5.263 4.470 0.000 0.000 0.283 9 S C -1.275 173.344 174.600 0.031 0.000 1.127 9 S CA -0.772 57.451 58.200 0.037 0.000 0.863 9 S CB 2.297 65.515 63.200 0.030 0.000 1.121 9 S HN 0.103 nan 8.310 nan 0.000 0.479 10 A N 1.392 124.231 122.820 0.032 0.000 2.414 10 A HA 0.786 5.106 4.320 0.000 0.000 0.286 10 A C -0.108 177.485 177.584 0.015 0.000 1.073 10 A CA -0.631 51.414 52.037 0.014 0.000 0.727 10 A CB 1.261 20.260 19.000 -0.002 0.000 1.215 10 A HN 0.762 nan 8.150 nan 0.000 0.430 11 S N 0.243 115.947 115.700 0.007 0.000 2.647 11 S HA 0.951 5.421 4.470 0.000 0.000 0.284 11 S C 0.383 174.984 174.600 0.003 0.000 1.134 11 S CA 0.062 58.269 58.200 0.013 0.000 1.027 11 S CB 1.325 64.532 63.200 0.011 0.000 1.180 11 S HN 2.218 nan 8.310 nan 0.000 0.521 12 G N 1.002 109.806 108.800 0.007 0.000 2.326 12 G HA2 0.327 4.287 3.960 0.000 0.000 0.299 12 G HA3 0.327 4.287 3.960 0.000 0.000 0.299 12 G C -0.672 174.231 174.900 0.004 0.000 1.643 12 G CA -0.581 44.517 45.100 -0.005 0.000 0.916 12 G HN 0.792 nan 8.290 nan 0.000 0.700 13 T N 0.921 115.474 114.554 -0.003 0.000 2.913 13 T HA 0.726 5.076 4.350 0.000 0.000 0.287 13 T C -2.434 172.259 174.700 -0.010 0.000 1.008 13 T CA -1.772 60.328 62.100 -0.000 0.000 1.067 13 T CB 1.816 70.683 68.868 -0.003 0.000 0.996 13 T HN 0.378 nan 8.240 nan 0.000 0.513 14 P HA 0.232 nan 4.420 nan 0.000 0.258 14 P C 1.105 178.390 177.300 -0.024 0.000 1.187 14 P CA 0.914 64.007 63.100 -0.012 0.000 0.767 14 P CB 0.011 31.709 31.700 -0.003 0.000 0.770 15 G N 2.117 110.894 108.800 -0.039 0.000 2.195 15 G HA2 -0.189 3.771 3.960 0.000 0.000 0.224 15 G HA3 -0.189 3.771 3.960 0.000 0.000 0.224 15 G C 0.106 174.972 174.900 -0.058 0.000 0.990 15 G CA 0.157 45.228 45.100 -0.049 0.000 0.639 15 G HN 0.746 nan 8.290 nan 0.000 0.514 16 Q N -0.049 119.717 119.800 -0.056 0.000 2.212 16 Q HA 0.653 4.993 4.340 0.000 0.000 0.238 16 Q C 0.253 176.205 176.000 -0.080 0.000 0.955 16 Q CA -0.827 54.941 55.803 -0.058 0.000 0.906 16 Q CB 0.994 29.706 28.738 -0.044 0.000 1.215 16 Q HN 0.287 nan 8.270 nan 0.000 0.478 17 R N 1.671 122.125 120.500 -0.077 0.000 2.325 17 R HA 0.275 4.615 4.340 0.000 0.000 0.323 17 R C -1.419 174.825 176.300 -0.093 0.000 1.177 17 R CA -0.202 55.842 56.100 -0.092 0.000 1.018 17 R CB 0.217 30.469 30.300 -0.080 0.000 1.070 17 R HN 0.517 nan 8.270 nan 0.000 0.495 18 V N 4.859 124.702 119.914 -0.117 0.000 2.347 18 V HA 0.206 4.326 4.120 0.000 0.000 0.280 18 V C 0.376 176.383 176.094 -0.146 0.000 1.021 18 V CA -0.481 61.750 62.300 -0.115 0.000 0.847 18 V CB 1.540 33.297 31.823 -0.109 0.000 0.990 18 V HN 0.844 nan 8.190 nan 0.000 0.444 19 T N 4.042 118.524 114.554 -0.120 0.000 2.895 19 T HA 0.772 5.122 4.350 0.000 0.000 0.283 19 T C -0.618 174.012 174.700 -0.116 0.000 1.014 19 T CA -0.622 61.393 62.100 -0.141 0.000 1.037 19 T CB 1.460 70.258 68.868 -0.118 0.000 1.006 19 T HN 0.346 nan 8.240 nan 0.000 0.468 20 I N 3.375 123.856 120.570 -0.149 0.000 2.411 20 I HA 0.326 4.496 4.170 0.000 0.000 0.284 20 I C 0.815 176.949 176.117 0.027 0.000 1.012 20 I CA -0.872 60.397 61.300 -0.051 0.000 1.119 20 I CB 1.864 39.832 38.000 -0.053 0.000 1.261 20 I HN 0.934 nan 8.210 nan 0.000 0.448 21 S N 4.904 120.661 115.700 0.095 0.000 2.671 21 S HA 0.605 5.075 4.470 0.000 0.000 0.272 21 S C -0.065 174.704 174.600 0.282 0.000 1.174 21 S CA -0.532 57.762 58.200 0.157 0.000 1.004 21 S CB 1.884 65.141 63.200 0.095 0.000 1.077 21 S HN 0.884 nan 8.310 nan 0.000 0.553 22 c N 0.240 118.986 118.600 0.242 0.000 3.080 22 c HA 0.643 5.213 4.570 0.000 0.000 0.388 22 c C -0.483 173.667 174.090 0.099 0.000 1.079 22 c CA -0.609 55.823 56.329 0.171 0.000 1.289 22 c CB -0.043 42.557 42.510 0.150 0.000 1.702 22 c HN 0.776 nan 8.230 nan 0.000 0.516 23 S N 2.616 118.357 115.700 0.068 0.000 2.475 23 S HA 0.771 5.241 4.470 0.000 0.000 0.281 23 S C 0.763 175.377 174.600 0.023 0.000 1.198 23 S CA 0.742 58.969 58.200 0.045 0.000 1.063 23 S CB 0.984 64.207 63.200 0.038 0.000 0.972 23 S HN 1.272 nan 8.310 nan 0.000 0.486 24 G N 2.096 110.903 108.800 0.012 0.000 3.247 24 G HA2 0.694 4.654 3.960 0.000 0.000 0.163 24 G HA3 0.694 4.654 3.960 0.000 0.000 0.163 24 G C -0.112 174.783 174.900 -0.008 0.000 1.206 24 G CA 0.060 45.156 45.100 -0.008 0.000 0.918 24 G HN 0.785 nan 8.290 nan 0.000 0.625 25 T N -2.718 111.826 114.554 -0.017 0.000 2.831 25 T HA 0.474 4.824 4.350 0.000 0.000 0.287 25 T C 0.543 175.238 174.700 -0.008 0.000 1.070 25 T CA 0.529 62.622 62.100 -0.012 0.000 1.010 25 T CB 1.163 70.019 68.868 -0.021 0.000 1.264 25 T HN 1.078 nan 8.240 nan 0.000 0.532 26 S N 0.867 116.565 115.700 -0.004 0.000 3.902 26 S HA 0.071 4.541 4.470 0.000 0.000 0.176 26 S C 1.666 176.266 174.600 -0.000 0.000 1.153 26 S CA -0.284 57.917 58.200 0.002 0.000 0.954 26 S CB -1.961 61.240 63.200 0.003 0.000 1.530 26 S HN 0.709 nan 8.310 nan 0.000 0.445 27 I N 0.262 120.823 120.570 -0.015 0.000 2.838 27 I HA -0.433 3.738 4.170 0.000 0.000 0.246 27 I C 2.421 178.551 176.117 0.022 0.000 0.818 27 I CA 1.701 63.003 61.300 0.004 0.000 1.336 27 I CB -1.404 36.597 38.000 0.002 0.000 1.019 27 I HN 0.670 nan 8.210 nan 0.000 0.422 28 G N -0.667 108.143 108.800 0.016 0.000 2.432 28 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 28 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 28 G C 1.550 176.468 174.900 0.029 0.000 1.135 28 G CA 1.126 46.239 45.100 0.021 0.000 0.767 28 G HN 0.500 nan 8.290 nan 0.000 0.550 29 S N -0.369 115.351 115.700 0.034 0.000 2.324 29 S HA 0.187 4.657 4.470 0.000 0.000 0.210 29 S C 1.390 176.034 174.600 0.073 0.000 1.027 29 S CA 0.220 58.452 58.200 0.054 0.000 0.945 29 S CB -0.019 63.219 63.200 0.065 0.000 0.908 29 S HN 0.269 nan 8.310 nan 0.000 0.496 30 S N 1.015 116.769 115.700 0.090 0.000 2.745 30 S HA 0.512 4.982 4.470 0.000 0.000 0.292 30 S C 0.140 174.792 174.600 0.088 0.000 1.133 30 S CA -0.735 57.535 58.200 0.117 0.000 0.998 30 S CB 1.146 64.474 63.200 0.213 0.000 1.087 30 S HN 0.618 nan 8.310 nan 0.000 0.551 31 T N -0.380 114.231 114.554 0.095 0.000 2.868 31 T HA 0.518 4.868 4.350 0.000 0.000 0.292 31 T C -0.123 174.616 174.700 0.066 0.000 1.028 31 T CA -0.666 61.483 62.100 0.082 0.000 1.059 31 T CB 0.295 69.220 68.868 0.095 0.000 0.991 31 T HN 0.233 nan 8.240 nan 0.000 0.531 32 V N 2.255 122.202 119.914 0.055 0.000 2.532 32 V HA 0.418 4.539 4.120 0.000 0.000 0.295 32 V C 0.276 176.376 176.094 0.011 0.000 1.041 32 V CA -0.955 61.338 62.300 -0.010 0.000 0.926 32 V CB 1.135 32.949 31.823 -0.014 0.000 0.992 32 V HN 0.962 nan 8.190 nan 0.000 0.457 33 N N 1.792 120.431 118.700 -0.103 0.000 2.335 33 N HA 0.571 5.312 4.740 0.000 0.000 0.304 33 N C -1.736 173.542 175.510 -0.388 0.000 1.135 33 N CA -0.676 52.306 53.050 -0.114 0.000 0.817 33 N CB 1.980 40.369 38.487 -0.164 0.000 1.294 33 N HN 0.570 nan 8.380 nan 0.000 0.497 34 W N 1.542 122.717 121.300 -0.207 0.000 2.532 34 W HA 0.416 5.076 4.660 0.000 0.000 0.321 34 W C -1.012 175.348 176.519 -0.264 0.000 1.037 34 W CA -0.444 56.827 57.345 -0.123 0.000 1.220 34 W CB 0.622 30.086 29.460 0.007 0.000 1.361 34 W HN 0.384 nan 8.180 nan 0.000 0.468 35 Y N 1.312 121.825 120.300 0.356 0.000 2.446 35 Y HA 0.430 4.980 4.550 0.000 0.000 0.338 35 Y C 0.069 176.083 175.900 0.190 0.000 1.055 35 Y CA -1.367 56.891 58.100 0.263 0.000 1.101 35 Y CB 1.942 40.563 38.460 0.268 0.000 1.221 35 Y HN 0.275 nan 8.280 nan 0.000 0.460 36 Q N 2.638 122.579 119.800 0.236 0.000 2.363 36 Q HA 0.278 4.618 4.340 0.000 0.000 0.265 36 Q C -1.445 174.556 176.000 0.002 0.000 1.032 36 Q CA -0.624 55.146 55.803 -0.055 0.000 0.746 36 Q CB 1.380 30.047 28.738 -0.119 0.000 1.237 36 Q HN 0.707 nan 8.270 nan 0.000 0.475 37 Q N 4.094 123.899 119.800 0.008 0.000 2.333 37 Q HA 0.316 4.656 4.340 0.000 0.000 0.268 37 Q C -1.456 174.553 176.000 0.016 0.000 1.007 37 Q CA -0.818 55.025 55.803 0.066 0.000 0.810 37 Q CB 1.361 30.225 28.738 0.211 0.000 1.264 37 Q HN 0.560 nan 8.270 nan 0.000 0.452 38 L N 7.551 128.777 121.223 0.005 0.000 2.325 38 L HA 0.354 4.694 4.340 0.000 0.000 0.284 38 L C -2.298 174.580 176.870 0.013 0.000 1.089 38 L CA -1.596 53.248 54.840 0.007 0.000 0.836 38 L CB 0.630 42.692 42.059 0.005 0.000 1.184 38 L HN 0.495 nan 8.230 nan 0.000 0.444 39 P HA 0.100 nan 4.420 nan 0.000 0.260 39 P C 0.838 178.143 177.300 0.008 0.000 1.172 39 P CA 1.120 64.239 63.100 0.031 0.000 0.760 39 P CB 0.513 32.238 31.700 0.041 0.000 0.773 40 G N 2.236 111.035 108.800 -0.002 0.000 2.299 40 G HA2 -0.262 3.698 3.960 0.000 0.000 0.237 40 G HA3 -0.262 3.698 3.960 0.000 0.000 0.237 40 G C 0.075 174.951 174.900 -0.039 0.000 1.027 40 G CA 0.095 45.181 45.100 -0.023 0.000 0.619 40 G HN 0.493 nan 8.290 nan 0.000 0.513 41 M N 1.048 120.630 119.600 -0.030 0.000 2.528 41 M HA 0.713 5.193 4.480 0.000 0.000 0.318 41 M C 0.929 177.204 176.300 -0.041 0.000 1.195 41 M CA -0.214 55.068 55.300 -0.031 0.000 1.000 41 M CB 1.746 34.336 32.600 -0.018 0.000 1.615 41 M HN 0.734 nan 8.290 nan 0.000 0.469 42 A N 2.898 125.693 122.820 -0.040 0.000 2.568 42 A HA 0.104 4.424 4.320 0.000 0.000 0.273 42 A C -2.173 175.391 177.584 -0.033 0.000 0.978 42 A CA -0.544 51.467 52.037 -0.043 0.000 0.946 42 A CB -1.561 17.424 19.000 -0.026 0.000 0.842 42 A HN 0.485 nan 8.150 nan 0.000 0.484 43 P HA 0.429 nan 4.420 nan 0.000 0.296 43 P C -0.606 176.718 177.300 0.040 0.000 1.295 43 P CA -0.235 62.854 63.100 -0.018 0.000 0.754 43 P CB 0.354 31.996 31.700 -0.097 0.000 1.311 44 K N -1.452 119.031 120.400 0.137 0.000 2.600 44 K HA 0.333 4.653 4.320 0.000 0.000 0.262 44 K C -1.439 175.351 176.600 0.316 0.000 0.935 44 K CA -1.002 55.395 56.287 0.183 0.000 0.866 44 K CB 0.468 33.024 32.500 0.093 0.000 1.354 44 K HN 0.153 nan 8.250 nan 0.000 0.419 45 L N 3.412 124.818 121.223 0.305 0.000 2.638 45 L HA 0.034 4.374 4.340 0.000 0.000 0.273 45 L C 0.476 177.391 176.870 0.074 0.000 1.147 45 L CA -0.052 54.901 54.840 0.188 0.000 0.941 45 L CB 0.216 42.360 42.059 0.142 0.000 1.251 45 L HN 0.857 nan 8.230 nan 0.000 0.479 46 L N 6.818 128.053 121.223 0.019 0.000 2.286 46 L HA 0.427 4.767 4.340 0.000 0.000 0.203 46 L C 0.312 177.184 176.870 0.003 0.000 1.068 46 L CA 0.948 55.765 54.840 -0.039 0.000 0.811 46 L CB 0.233 42.244 42.059 -0.081 0.000 0.989 46 L HN 0.653 nan 8.230 nan 0.000 0.467 47 I N -2.902 117.720 120.570 0.087 0.000 2.722 47 I HA 0.426 4.596 4.170 0.000 0.000 0.292 47 I C -0.888 175.364 176.117 0.225 0.000 1.267 47 I CA -0.994 60.401 61.300 0.160 0.000 1.036 47 I CB 1.604 39.665 38.000 0.102 0.000 1.281 47 I HN 0.098 nan 8.210 nan 0.000 0.423 48 Y N 2.417 122.742 120.300 0.040 0.000 2.782 48 Y HA 0.645 5.195 4.550 0.000 0.000 0.329 48 Y C 0.396 176.335 175.900 0.065 0.000 1.192 48 Y CA -1.969 56.153 58.100 0.038 0.000 1.216 48 Y CB 0.136 38.610 38.460 0.022 0.000 1.447 48 Y HN 0.642 nan 8.280 nan 0.000 0.616 49 R N 2.327 122.890 120.500 0.105 0.000 1.869 49 R HA -0.299 4.041 4.340 0.000 0.000 0.198 49 R C -0.753 175.537 176.300 -0.016 0.000 0.622 49 R CA 1.266 57.383 56.100 0.028 0.000 0.411 49 R CB -1.703 28.594 30.300 -0.005 0.000 1.485 49 R HN 0.878 nan 8.270 nan 0.000 0.558 50 D N -2.182 118.253 120.400 0.057 0.000 3.587 50 D HA -0.325 4.315 4.640 0.000 0.000 0.199 50 D C 0.879 177.230 176.300 0.085 0.000 1.393 50 D CA 2.746 56.799 54.000 0.090 0.000 2.278 50 D CB -1.274 39.559 40.800 0.055 0.000 1.271 50 D HN 0.569 nan 8.370 nan 0.000 0.427 51 A N -1.263 121.554 122.820 -0.005 0.000 2.141 51 A HA 0.326 4.646 4.320 0.000 0.000 0.196 51 A C 0.701 178.233 177.584 -0.087 0.000 1.502 51 A CA -0.009 52.010 52.037 -0.029 0.000 1.075 51 A CB 0.345 19.325 19.000 -0.033 0.000 1.217 51 A HN 0.116 nan 8.150 nan 0.000 0.477 52 M N 1.502 120.973 119.600 -0.214 0.000 2.245 52 M HA 0.230 4.710 4.480 0.000 0.000 0.344 52 M C -0.181 175.958 176.300 -0.268 0.000 1.170 52 M CA 0.556 55.646 55.300 -0.350 0.000 1.135 52 M CB 0.030 32.179 32.600 -0.752 0.000 1.574 52 M HN 0.230 nan 8.290 nan 0.000 0.452 53 R N 2.721 123.161 120.500 -0.101 0.000 2.368 53 R HA 0.434 4.774 4.340 0.000 0.000 0.302 53 R C -2.214 174.239 176.300 0.256 0.000 1.002 53 R CA -1.688 54.459 56.100 0.079 0.000 0.929 53 R CB 0.101 30.452 30.300 0.086 0.000 1.073 53 R HN 0.370 nan 8.270 nan 0.000 0.464 54 P HA -0.058 nan 4.420 nan 0.000 0.262 54 P C -0.395 176.997 177.300 0.153 0.000 1.199 54 P CA -0.066 63.193 63.100 0.264 0.000 0.763 54 P CB 0.587 32.376 31.700 0.148 0.000 0.790 55 S N 2.261 118.037 115.700 0.127 0.000 2.498 55 S HA 0.417 4.887 4.470 0.000 0.000 0.281 55 S C 1.284 175.929 174.600 0.074 0.000 1.265 55 S CA 0.387 58.641 58.200 0.090 0.000 1.071 55 S CB -0.155 63.089 63.200 0.073 0.000 0.894 55 S HN 0.912 nan 8.310 nan 0.000 0.491 56 G N 1.960 110.805 108.800 0.075 0.000 2.380 56 G HA2 -0.185 3.775 3.960 0.000 0.000 0.197 56 G HA3 -0.185 3.775 3.960 0.000 0.000 0.197 56 G C -0.095 174.856 174.900 0.084 0.000 1.001 56 G CA -0.236 44.906 45.100 0.070 0.000 0.668 56 G HN 1.102 nan 8.290 nan 0.000 0.483 57 V N 3.597 123.567 119.914 0.094 0.000 2.530 57 V HA 0.462 4.582 4.120 0.000 0.000 0.282 57 V C -1.468 174.722 176.094 0.160 0.000 1.048 57 V CA -1.303 61.067 62.300 0.117 0.000 0.997 57 V CB 1.089 32.961 31.823 0.081 0.000 0.987 57 V HN 0.226 nan 8.190 nan 0.000 0.477 58 P HA 0.110 nan 4.420 nan 0.000 0.264 58 P C 0.098 177.518 177.300 0.200 0.000 1.193 58 P CA -0.078 63.141 63.100 0.198 0.000 0.763 58 P CB 0.523 32.353 31.700 0.216 0.000 0.810 59 D N 1.643 122.106 120.400 0.105 0.000 2.357 59 D HA -0.179 4.462 4.640 0.000 0.000 0.216 59 D C 1.793 178.114 176.300 0.035 0.000 0.973 59 D CA 0.949 54.989 54.000 0.068 0.000 0.912 59 D CB -0.209 40.608 40.800 0.029 0.000 0.900 59 D HN 0.528 nan 8.370 nan 0.000 0.501 60 R N -0.475 120.020 120.500 -0.008 0.000 2.280 60 R HA 0.005 4.345 4.340 0.000 0.000 0.207 60 R C -0.100 176.061 176.300 -0.231 0.000 1.043 60 R CA 0.346 56.352 56.100 -0.157 0.000 1.006 60 R CB -0.222 29.922 30.300 -0.261 0.000 0.885 60 R HN 0.004 nan 8.270 nan 0.000 0.467 61 F N 1.614 121.541 119.950 -0.037 0.000 2.420 61 F HA 0.378 4.905 4.527 0.000 0.000 0.342 61 F C 0.259 176.009 175.800 -0.084 0.000 1.113 61 F CA -0.492 57.467 58.000 -0.069 0.000 1.059 61 F CB 1.902 40.884 39.000 -0.031 0.000 1.128 61 F HN 0.083 nan 8.300 nan 0.000 0.475 62 S N 1.288 117.024 115.700 0.060 0.000 2.588 62 S HA 0.964 5.434 4.470 0.000 0.000 0.275 62 S C -0.631 173.905 174.600 -0.105 0.000 1.130 62 S CA -0.735 57.454 58.200 -0.018 0.000 0.855 62 S CB 1.855 65.033 63.200 -0.037 0.000 1.116 62 S HN 0.901 nan 8.310 nan 0.000 0.472 63 G N -0.376 108.373 108.800 -0.086 0.000 2.816 63 G HA2 0.768 4.728 3.960 0.000 0.000 0.288 63 G HA3 0.768 4.728 3.960 0.000 0.000 0.288 63 G C -1.101 173.782 174.900 -0.027 0.000 1.334 63 G CA -0.694 44.346 45.100 -0.100 0.000 0.978 63 G HN 1.554 nan 8.290 nan 0.000 0.493 64 S N -0.892 114.823 115.700 0.024 0.000 2.582 64 S HA 0.373 4.843 4.470 0.000 0.000 0.296 64 S C -0.926 173.723 174.600 0.082 0.000 1.118 64 S CA -0.683 57.538 58.200 0.036 0.000 0.947 64 S CB 1.115 64.318 63.200 0.006 0.000 1.131 64 S HN 0.622 nan 8.310 nan 0.000 0.453 65 K N 1.420 121.865 120.400 0.075 0.000 2.102 65 K HA 0.630 4.950 4.320 0.000 0.000 0.244 65 K C -0.527 176.106 176.600 0.056 0.000 1.021 65 K CA -0.436 55.898 56.287 0.080 0.000 0.913 65 K CB 1.294 33.834 32.500 0.066 0.000 1.062 65 K HN 0.507 nan 8.250 nan 0.000 0.485 66 S N 0.623 116.356 115.700 0.054 0.000 2.387 66 S HA 0.386 4.856 4.470 0.000 0.000 0.211 66 S C 0.095 174.716 174.600 0.034 0.000 1.055 66 S CA 0.208 58.431 58.200 0.038 0.000 1.133 66 S CB 0.048 63.267 63.200 0.032 0.000 1.235 66 S HN 1.008 nan 8.310 nan 0.000 0.425 67 G N 3.926 112.745 108.800 0.031 0.000 2.620 67 G HA2 -0.255 3.705 3.960 0.000 0.000 0.315 67 G HA3 -0.255 3.705 3.960 0.000 0.000 0.315 67 G C 0.836 175.753 174.900 0.028 0.000 1.179 67 G CA 0.229 45.344 45.100 0.026 0.000 0.971 67 G HN 1.907 nan 8.290 nan 0.000 0.544 68 A N 0.021 122.855 122.820 0.025 0.000 2.532 68 A HA 0.735 5.055 4.320 0.000 0.000 0.273 68 A C 0.663 178.263 177.584 0.026 0.000 1.342 68 A CA 1.552 53.601 52.037 0.021 0.000 0.929 68 A CB -0.216 18.793 19.000 0.016 0.000 1.051 68 A HN 1.765 nan 8.150 nan 0.000 0.521 69 S N -2.219 113.505 115.700 0.039 0.000 2.627 69 S HA 0.767 5.237 4.470 0.000 0.000 0.268 69 S C -0.878 173.772 174.600 0.083 0.000 1.130 69 S CA -0.124 58.110 58.200 0.057 0.000 0.819 69 S CB 1.413 64.645 63.200 0.054 0.000 1.100 69 S HN 1.569 nan 8.310 nan 0.000 0.465 70 A N 0.732 123.629 122.820 0.129 0.000 2.590 70 A HA 0.853 5.173 4.320 0.000 0.000 0.294 70 A C -1.359 176.401 177.584 0.295 0.000 1.046 70 A CA -0.642 51.509 52.037 0.191 0.000 0.684 70 A CB 1.303 20.437 19.000 0.223 0.000 1.279 70 A HN 0.802 nan 8.150 nan 0.000 0.415 71 S N -0.300 115.539 115.700 0.232 0.000 2.546 71 S HA 0.710 5.180 4.470 0.000 0.000 0.274 71 S C -1.428 173.003 174.600 -0.281 0.000 1.121 71 S CA -0.491 57.747 58.200 0.064 0.000 0.887 71 S CB 1.671 64.864 63.200 -0.012 0.000 1.094 71 S HN 1.382 nan 8.310 nan 0.000 0.474 72 L N 2.555 123.326 121.223 -0.754 0.000 2.313 72 L HA 0.875 5.215 4.340 0.000 0.000 0.283 72 L C -0.587 175.985 176.870 -0.497 0.000 1.013 72 L CA -0.250 53.987 54.840 -1.006 0.000 0.816 72 L CB 0.910 41.842 42.059 -1.878 0.000 1.236 72 L HN 0.805 nan 8.230 nan 0.000 0.419 73 A N 6.361 128.990 122.820 -0.318 0.000 2.330 73 A HA 0.724 5.044 4.320 0.000 0.000 0.313 73 A C -0.755 176.722 177.584 -0.179 0.000 1.124 73 A CA -0.493 51.415 52.037 -0.215 0.000 0.774 73 A CB 0.586 19.491 19.000 -0.158 0.000 1.198 73 A HN 0.680 nan 8.150 nan 0.000 0.465 74 I N 2.832 123.264 120.570 -0.231 0.000 2.287 74 I HA 0.368 4.538 4.170 0.000 0.000 0.290 74 I C 0.926 176.866 176.117 -0.294 0.000 1.069 74 I CA -0.241 60.839 61.300 -0.368 0.000 1.237 74 I CB 1.365 39.131 38.000 -0.390 0.000 1.418 74 I HN 0.702 nan 8.210 nan 0.000 0.481 75 G N 4.021 112.651 108.800 -0.283 0.000 3.727 75 G HA2 0.508 4.468 3.960 0.000 0.000 0.301 75 G HA3 0.508 4.468 3.960 0.000 0.000 0.301 75 G C 0.595 175.386 174.900 -0.183 0.000 1.128 75 G CA -0.275 44.711 45.100 -0.189 0.000 1.545 75 G HN 0.951 nan 8.290 nan 0.000 0.555 76 G N 1.154 109.846 108.800 -0.180 0.000 2.925 76 G HA2 -0.141 3.819 3.960 0.000 0.000 0.224 76 G HA3 -0.141 3.819 3.960 0.000 0.000 0.224 76 G C 0.266 175.087 174.900 -0.131 0.000 1.015 76 G CA -0.904 44.113 45.100 -0.139 0.000 1.026 76 G HN 0.559 nan 8.290 nan 0.000 0.608 77 L N 1.219 122.363 121.223 -0.132 0.000 3.251 77 L HA -0.062 4.278 4.340 0.000 0.000 0.310 77 L C 1.169 178.004 176.870 -0.058 0.000 1.016 77 L CA 0.757 55.533 54.840 -0.106 0.000 1.151 77 L CB 0.028 42.041 42.059 -0.077 0.000 1.626 77 L HN 0.569 nan 8.230 nan 0.000 0.401 78 Q N 0.904 120.672 119.800 -0.053 0.000 2.396 78 Q HA 0.018 4.358 4.340 0.000 0.000 0.221 78 Q C 1.126 177.145 176.000 0.031 0.000 1.025 78 Q CA 0.113 55.912 55.803 -0.007 0.000 0.946 78 Q CB 1.635 30.372 28.738 -0.002 0.000 1.224 78 Q HN 0.560 nan 8.270 nan 0.000 0.539 79 S N 0.290 116.016 115.700 0.043 0.000 2.436 79 S HA -0.135 4.335 4.470 0.000 0.000 0.228 79 S C 1.287 175.941 174.600 0.090 0.000 1.014 79 S CA 1.287 59.526 58.200 0.065 0.000 0.950 79 S CB -0.099 63.135 63.200 0.055 0.000 0.784 79 S HN 0.709 nan 8.310 nan 0.000 0.504 80 E N 0.472 120.726 120.200 0.089 0.000 2.267 80 E HA -0.188 4.162 4.350 0.000 0.000 0.197 80 E C 0.581 177.279 176.600 0.163 0.000 0.998 80 E CA 1.351 57.819 56.400 0.112 0.000 0.830 80 E CB -0.405 29.358 29.700 0.107 0.000 0.751 80 E HN 0.364 nan 8.360 nan 0.000 0.491 81 D N 1.633 122.139 120.400 0.177 0.000 2.392 81 D HA -0.057 4.583 4.640 0.000 0.000 0.228 81 D C -0.114 176.367 176.300 0.302 0.000 1.003 81 D CA 0.547 54.712 54.000 0.275 0.000 0.917 81 D CB -0.146 40.759 40.800 0.175 0.000 0.890 81 D HN 0.392 nan 8.370 nan 0.000 0.532 82 E N 1.145 121.469 120.200 0.207 0.000 1.775 82 E HA 0.110 4.460 4.350 0.000 0.000 0.266 82 E C 0.295 176.989 176.600 0.155 0.000 1.191 82 E CA 0.128 56.642 56.400 0.189 0.000 1.048 82 E CB -0.041 29.748 29.700 0.150 0.000 1.081 82 E HN 0.231 nan 8.360 nan 0.000 0.434 83 T N -1.262 113.392 114.554 0.167 0.000 2.681 83 T HA 0.311 4.661 4.350 0.000 0.000 0.296 83 T C -0.592 174.048 174.700 -0.101 0.000 1.157 83 T CA -1.135 60.958 62.100 -0.013 0.000 1.025 83 T CB 1.590 70.376 68.868 -0.137 0.000 1.441 83 T HN -0.079 nan 8.240 nan 0.000 0.504 84 D N 0.332 120.605 120.400 -0.213 0.000 2.175 84 D HA 0.458 5.098 4.640 0.000 0.000 0.248 84 D C -1.256 174.712 176.300 -0.553 0.000 1.047 84 D CA 0.002 53.851 54.000 -0.252 0.000 0.883 84 D CB 0.864 41.572 40.800 -0.154 0.000 1.180 84 D HN 0.497 nan 8.370 nan 0.000 0.438 85 Y N 1.332 121.517 120.300 -0.191 0.000 2.345 85 Y HA 0.299 4.849 4.550 0.000 0.000 0.331 85 Y C -0.568 175.218 175.900 -0.190 0.000 0.959 85 Y CA -0.866 57.228 58.100 -0.010 0.000 1.204 85 Y CB 0.770 39.348 38.460 0.197 0.000 1.135 85 Y HN 0.206 nan 8.280 nan 0.000 0.477 86 Y N 2.262 122.730 120.300 0.281 0.000 2.360 86 Y HA 0.538 5.088 4.550 0.000 0.000 0.337 86 Y C 0.497 176.384 175.900 -0.021 0.000 1.039 86 Y CA -1.353 56.843 58.100 0.160 0.000 1.109 86 Y CB 1.123 39.672 38.460 0.148 0.000 1.201 86 Y HN 0.709 nan 8.280 nan 0.000 0.458 87 c N 0.903 119.391 118.600 -0.188 0.000 2.399 87 c HA 1.033 5.604 4.570 0.000 0.000 0.348 87 c C -0.131 173.813 174.090 -0.243 0.000 1.183 87 c CA -0.745 55.146 56.329 -0.730 0.000 2.023 87 c CB 0.614 42.362 42.510 -1.270 0.000 2.361 87 c HN 1.077 nan 8.230 nan 0.000 0.521 88 A N 0.984 123.609 122.820 -0.325 0.000 2.589 88 A HA 0.978 5.298 4.320 0.000 0.000 0.296 88 A C -0.788 176.504 177.584 -0.487 0.000 1.062 88 A CA 0.173 51.953 52.037 -0.429 0.000 0.686 88 A CB 1.107 19.728 19.000 -0.630 0.000 1.282 88 A HN 2.704 nan 8.150 nan 0.000 0.404 89 A N 1.015 123.474 122.820 -0.602 0.000 2.513 89 A HA 0.558 4.878 4.320 0.000 0.000 0.296 89 A C -1.014 176.445 177.584 -0.209 0.000 1.052 89 A CA -0.239 51.621 52.037 -0.294 0.000 0.714 89 A CB 0.714 19.632 19.000 -0.136 0.000 1.279 89 A HN 1.694 nan 8.150 nan 0.000 0.397 90 W N 4.642 125.884 121.300 -0.096 0.000 2.774 90 W HA 0.082 4.742 4.660 0.000 0.000 0.353 90 W C -0.885 175.624 176.519 -0.015 0.000 1.373 90 W CA 0.564 57.930 57.345 0.035 0.000 1.432 90 W CB 0.404 29.945 29.460 0.135 0.000 1.545 90 W HN 0.755 nan 8.180 nan 0.000 0.531 91 D N 5.624 125.765 120.400 -0.432 0.000 2.359 91 D HA -0.028 4.612 4.640 0.000 0.000 0.250 91 D C 1.504 177.537 176.300 -0.444 0.000 1.264 91 D CA 0.079 53.873 54.000 -0.343 0.000 0.911 91 D CB 1.101 41.718 40.800 -0.305 0.000 1.056 91 D HN 0.378 nan 8.370 nan 0.000 0.499 92 V N 1.894 121.711 119.914 -0.161 0.000 2.867 92 V HA -0.146 3.974 4.120 0.000 0.000 0.260 92 V C 1.924 177.987 176.094 -0.051 0.000 1.099 92 V CA 1.085 63.377 62.300 -0.012 0.000 1.122 92 V CB -0.367 31.532 31.823 0.126 0.000 0.708 92 V HN 0.287 nan 8.190 nan 0.000 0.490 93 S N 0.951 116.596 115.700 -0.091 0.000 2.329 93 S HA 0.064 4.534 4.470 0.000 0.000 0.215 93 S C 1.748 176.292 174.600 -0.094 0.000 1.031 93 S CA 1.680 59.840 58.200 -0.068 0.000 0.985 93 S CB -0.377 62.785 63.200 -0.062 0.000 0.917 93 S HN 0.507 nan 8.310 nan 0.000 0.441 94 L N 1.818 122.951 121.223 -0.150 0.000 2.141 94 L HA 0.112 4.453 4.340 0.000 0.000 0.209 94 L C 0.507 177.254 176.870 -0.205 0.000 1.094 94 L CA 0.901 55.644 54.840 -0.162 0.000 0.763 94 L CB -0.693 41.252 42.059 -0.191 0.000 0.908 94 L HN 0.345 nan 8.230 nan 0.000 0.437 95 N N -0.347 118.150 118.700 -0.339 0.000 2.791 95 N HA -0.112 4.628 4.740 0.000 0.000 0.250 95 N C -0.437 174.613 175.510 -0.766 0.000 1.082 95 N CA 0.671 53.461 53.050 -0.433 0.000 0.680 95 N CB -0.904 37.551 38.487 -0.053 0.000 0.918 95 N HN 0.357 nan 8.380 nan 0.000 0.555 96 A N 0.737 122.858 122.820 -1.164 0.000 2.549 96 A HA 0.499 4.819 4.320 0.000 0.000 0.297 96 A C -1.094 176.015 177.584 -0.793 0.000 1.061 96 A CA -0.571 50.939 52.037 -0.879 0.000 0.690 96 A CB 1.137 19.913 19.000 -0.374 0.000 1.287 96 A HN 0.290 nan 8.150 nan 0.000 0.402 97 Y N 2.037 122.089 120.300 -0.413 0.000 2.584 97 Y HA 0.395 4.945 4.550 0.000 0.000 0.351 97 Y C -0.189 175.573 175.900 -0.230 0.000 1.030 97 Y CA 0.245 58.257 58.100 -0.146 0.000 1.332 97 Y CB 0.479 38.932 38.460 -0.013 0.000 1.148 97 Y HN 0.436 nan 8.280 nan 0.000 0.528 98 V N 7.828 127.450 119.914 -0.487 0.000 2.370 98 V HA 0.216 4.336 4.120 0.000 0.000 0.279 98 V C -0.181 175.666 176.094 -0.411 0.000 1.029 98 V CA -0.782 61.322 62.300 -0.328 0.000 0.870 98 V CB 0.692 32.375 31.823 -0.234 0.000 0.984 98 V HN 0.576 nan 8.190 nan 0.000 0.451 99 F N 2.028 121.868 119.950 -0.184 0.000 2.378 99 F HA 0.658 5.185 4.527 0.000 0.000 0.325 99 F C 1.310 177.073 175.800 -0.061 0.000 1.097 99 F CA -0.047 57.875 58.000 -0.131 0.000 1.079 99 F CB 1.307 40.258 39.000 -0.080 0.000 1.240 99 F HN 0.622 nan 8.300 nan 0.000 0.519 100 G N -0.225 108.751 108.800 0.295 0.000 2.616 100 G HA2 0.298 4.258 3.960 0.000 0.000 0.268 100 G HA3 0.298 4.258 3.960 0.000 0.000 0.268 100 G C 0.682 175.719 174.900 0.228 0.000 1.213 100 G CA 0.045 45.255 45.100 0.183 0.000 0.926 100 G HN 0.719 nan 8.290 nan 0.000 0.523 101 T N -3.071 111.575 114.554 0.154 0.000 3.081 101 T HA 0.439 4.789 4.350 0.000 0.000 0.250 101 T C 1.139 175.919 174.700 0.133 0.000 1.100 101 T CA 0.929 63.111 62.100 0.137 0.000 1.038 101 T CB -0.400 68.517 68.868 0.082 0.000 0.962 101 T HN 2.303 nan 8.240 nan 0.000 0.516 102 G N 0.348 109.198 108.800 0.084 0.000 2.777 102 G HA2 0.060 4.020 3.960 0.000 0.000 0.686 102 G HA3 0.060 4.020 3.960 0.000 0.000 0.686 102 G C -0.610 174.239 174.900 -0.084 0.000 1.177 102 G CA -0.551 44.446 45.100 -0.171 0.000 0.775 102 G HN 0.590 nan 8.290 nan 0.000 0.613 103 T N 2.094 116.585 114.554 -0.106 0.000 2.840 103 T HA 0.559 4.909 4.350 0.000 0.000 0.287 103 T C 0.052 174.798 174.700 0.077 0.000 0.991 103 T CA -0.665 61.458 62.100 0.038 0.000 0.964 103 T CB 1.843 70.793 68.868 0.136 0.000 0.954 103 T HN 0.716 nan 8.240 nan 0.000 0.438 104 K N 3.419 123.863 120.400 0.072 0.000 2.281 104 K HA 0.511 4.831 4.320 0.000 0.000 0.272 104 K C -0.738 175.940 176.600 0.131 0.000 1.048 104 K CA -0.538 55.810 56.287 0.102 0.000 0.898 104 K CB 0.666 33.205 32.500 0.066 0.000 1.128 104 K HN 0.356 nan 8.250 nan 0.000 0.460 105 V N 4.530 124.570 119.914 0.209 0.000 2.455 105 V HA 0.116 4.236 4.120 0.000 0.000 0.273 105 V C 0.232 176.410 176.094 0.140 0.000 1.045 105 V CA -0.238 62.161 62.300 0.165 0.000 0.976 105 V CB 1.019 32.969 31.823 0.211 0.000 0.993 105 V HN 0.908 nan 8.190 nan 0.000 0.475 106 T N 2.984 117.594 114.554 0.094 0.000 2.779 106 T HA 0.639 4.989 4.350 0.000 0.000 0.280 106 T C -0.722 174.030 174.700 0.086 0.000 0.987 106 T CA -0.680 61.475 62.100 0.093 0.000 0.966 106 T CB 1.489 70.396 68.868 0.066 0.000 0.933 106 T HN 0.218 nan 8.240 nan 0.000 0.442 107 V N 5.566 125.544 119.914 0.108 0.000 2.350 107 V HA 0.301 4.421 4.120 0.000 0.000 0.276 107 V C 0.512 176.666 176.094 0.100 0.000 1.028 107 V CA -0.768 61.586 62.300 0.089 0.000 0.860 107 V CB 1.041 32.915 31.823 0.085 0.000 0.990 107 V HN 0.870 nan 8.190 nan 0.000 0.453 108 L N 5.552 126.817 121.223 0.070 0.000 2.583 108 L HA 0.350 4.691 4.340 0.000 0.000 0.239 108 L C 1.367 178.272 176.870 0.058 0.000 1.347 108 L CA 0.231 55.114 54.840 0.073 0.000 1.246 108 L CB -0.238 41.850 42.059 0.048 0.000 1.496 108 L HN 0.831 nan 8.230 nan 0.000 0.413 109 G N -0.113 108.723 108.800 0.060 0.000 2.649 109 G HA2 0.060 4.021 3.960 0.000 0.000 0.199 109 G HA3 0.060 4.021 3.960 0.000 0.000 0.199 109 G C 0.479 175.377 174.900 -0.004 0.000 1.085 109 G CA -0.195 44.920 45.100 0.024 0.000 0.804 109 G HN 0.380 nan 8.290 nan 0.000 0.671 110 Q N 2.020 121.805 119.800 -0.025 0.000 2.296 110 Q HA 0.301 4.641 4.340 0.000 0.000 0.262 110 Q C -2.327 173.580 176.000 -0.154 0.000 0.981 110 Q CA -1.639 54.054 55.803 -0.183 0.000 0.905 110 Q CB 0.917 29.356 28.738 -0.498 0.000 1.186 110 Q HN 0.128 nan 8.270 nan 0.000 0.399 111 P HA -0.014 nan 4.420 nan 0.000 0.268 111 P C -0.840 176.458 177.300 -0.004 0.000 1.204 111 P CA 0.002 63.072 63.100 -0.050 0.000 0.768 111 P CB 0.470 32.145 31.700 -0.042 0.000 0.842 112 K N 1.876 122.338 120.400 0.102 0.000 2.319 112 K HA 0.276 4.596 4.320 0.000 0.000 0.277 112 K C 0.365 177.079 176.600 0.190 0.000 1.111 112 K CA -0.018 56.402 56.287 0.221 0.000 1.093 112 K CB -0.167 32.448 32.500 0.193 0.000 0.910 112 K HN 0.481 nan 8.250 nan 0.000 0.452 113 A N 4.397 127.348 122.820 0.218 0.000 2.289 113 A HA 0.212 4.532 4.320 0.000 0.000 0.298 113 A C -0.372 177.260 177.584 0.080 0.000 1.208 113 A CA -0.846 51.271 52.037 0.133 0.000 0.845 113 A CB 0.216 19.286 19.000 0.117 0.000 1.125 113 A HN 0.756 nan 8.150 nan 0.000 0.517 114 N N 2.898 121.615 118.700 0.029 0.000 2.530 114 N HA 0.439 5.179 4.740 0.000 0.000 0.277 114 N C -2.704 172.763 175.510 -0.072 0.000 1.168 114 N CA -1.054 51.961 53.050 -0.059 0.000 0.979 114 N CB 0.535 39.027 38.487 0.009 0.000 1.141 114 N HN 0.413 nan 8.380 nan 0.000 0.459 115 P HA 0.019 nan 4.420 nan 0.000 0.266 115 P C -0.517 176.780 177.300 -0.005 0.000 1.195 115 P CA 0.053 63.130 63.100 -0.038 0.000 0.768 115 P CB 0.390 31.970 31.700 -0.201 0.000 0.838 116 T N 0.954 115.534 114.554 0.042 0.000 3.255 116 T HA 0.192 4.542 4.350 0.000 0.000 0.243 116 T C 0.217 174.910 174.700 -0.012 0.000 1.057 116 T CA -0.406 61.701 62.100 0.011 0.000 1.121 116 T CB -0.573 68.312 68.868 0.027 0.000 1.104 116 T HN 0.108 nan 8.240 nan 0.000 0.571 117 V N 2.288 122.176 119.914 -0.042 0.000 2.539 117 V HA 0.157 4.278 4.120 0.000 0.000 0.300 117 V C 0.902 176.924 176.094 -0.120 0.000 1.019 117 V CA 0.163 62.414 62.300 -0.082 0.000 1.160 117 V CB -0.068 31.685 31.823 -0.116 0.000 0.901 117 V HN 0.589 nan 8.190 nan 0.000 0.481 118 T N 6.405 120.866 114.554 -0.156 0.000 2.881 118 T HA 0.587 4.938 4.350 0.000 0.000 0.291 118 T C -1.116 173.324 174.700 -0.433 0.000 0.990 118 T CA -0.603 61.331 62.100 -0.276 0.000 0.976 118 T CB 1.064 69.784 68.868 -0.246 0.000 0.970 118 T HN 0.555 nan 8.240 nan 0.000 0.438 119 L N 6.401 127.341 121.223 -0.471 0.000 2.313 119 L HA 0.765 5.105 4.340 0.000 0.000 0.283 119 L C -1.718 174.886 176.870 -0.442 0.000 1.013 119 L CA -0.574 54.052 54.840 -0.358 0.000 0.816 119 L CB 0.630 42.574 42.059 -0.192 0.000 1.236 119 L HN 0.661 nan 8.230 nan 0.000 0.419 120 F N 6.066 126.032 119.950 0.025 0.000 2.469 120 F HA 0.669 5.196 4.527 0.000 0.000 0.332 120 F C -1.856 173.953 175.800 0.015 0.000 1.103 120 F CA -1.930 56.082 58.000 0.020 0.000 0.979 120 F CB 1.359 40.356 39.000 -0.004 0.000 1.137 120 F HN 0.434 nan 8.300 nan 0.000 0.463 121 P HA 0.198 nan 4.420 nan 0.000 0.275 121 P C -2.663 174.527 177.300 -0.184 0.000 1.266 121 P CA -1.668 61.422 63.100 -0.018 0.000 0.793 121 P CB -0.323 31.411 31.700 0.057 0.000 1.074 122 P HA 0.013 nan 4.420 nan 0.000 0.265 122 P C 0.117 177.255 177.300 -0.271 0.000 1.193 122 P CA 0.322 63.164 63.100 -0.430 0.000 0.765 122 P CB 0.066 31.356 31.700 -0.683 0.000 0.823 123 S N 1.994 117.592 115.700 -0.170 0.000 2.549 123 S HA 0.083 4.553 4.470 0.000 0.000 0.279 123 S C 1.379 175.916 174.600 -0.104 0.000 1.321 123 S CA -0.294 57.839 58.200 -0.111 0.000 1.054 123 S CB -0.107 63.038 63.200 -0.091 0.000 0.899 123 S HN 0.351 nan 8.310 nan 0.000 0.497 124 S N 4.121 119.781 115.700 -0.066 0.000 2.399 124 S HA -0.115 4.355 4.470 0.000 0.000 0.231 124 S C 1.571 176.147 174.600 -0.040 0.000 1.022 124 S CA 1.262 59.437 58.200 -0.042 0.000 0.983 124 S CB -0.317 62.876 63.200 -0.011 0.000 0.803 124 S HN 0.856 nan 8.310 nan 0.000 0.480 125 E N 1.009 121.183 120.200 -0.043 0.000 2.106 125 E HA -0.135 4.215 4.350 0.000 0.000 0.192 125 E C 2.122 178.693 176.600 -0.047 0.000 0.984 125 E CA 0.742 57.119 56.400 -0.038 0.000 0.806 125 E CB -0.087 29.591 29.700 -0.036 0.000 0.750 125 E HN 0.575 nan 8.360 nan 0.000 0.458 126 E N 0.751 120.912 120.200 -0.065 0.000 2.268 126 E HA -0.143 4.207 4.350 0.000 0.000 0.195 126 E C 1.951 178.506 176.600 -0.074 0.000 0.995 126 E CA 0.371 56.727 56.400 -0.072 0.000 0.836 126 E CB 0.137 29.782 29.700 -0.091 0.000 0.763 126 E HN 0.247 nan 8.360 nan 0.000 0.491 127 L N 0.312 121.489 121.223 -0.078 0.000 2.240 127 L HA -0.127 4.213 4.340 0.000 0.000 0.211 127 L C 2.371 179.224 176.870 -0.029 0.000 1.106 127 L CA 0.799 55.602 54.840 -0.062 0.000 0.793 127 L CB -0.076 41.947 42.059 -0.060 0.000 0.927 127 L HN 0.131 nan 8.230 nan 0.000 0.446 128 Q N -0.231 119.553 119.800 -0.026 0.000 2.230 128 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 128 Q C 1.806 177.795 176.000 -0.017 0.000 0.963 128 Q CA 1.085 56.879 55.803 -0.015 0.000 0.866 128 Q CB -0.077 28.654 28.738 -0.012 0.000 0.931 128 Q HN 0.460 nan 8.270 nan 0.000 0.452 129 A N 0.827 123.632 122.820 -0.026 0.000 2.359 129 A HA 0.070 4.390 4.320 0.000 0.000 0.240 129 A C 0.101 177.672 177.584 -0.023 0.000 1.306 129 A CA 0.087 52.110 52.037 -0.024 0.000 0.898 129 A CB -0.396 18.586 19.000 -0.029 0.000 0.956 129 A HN 0.481 nan 8.150 nan 0.000 0.497 130 N N -1.502 117.186 118.700 -0.019 0.000 2.782 130 N HA -0.151 4.589 4.740 0.000 0.000 0.251 130 N C -0.494 175.003 175.510 -0.022 0.000 1.101 130 N CA 1.643 54.685 53.050 -0.014 0.000 0.764 130 N CB -1.020 37.464 38.487 -0.006 0.000 1.122 130 N HN 0.718 nan 8.380 nan 0.000 0.561 131 K N -0.694 119.681 120.400 -0.041 0.000 2.444 131 K HA 0.836 5.156 4.320 0.000 0.000 0.252 131 K C -1.044 175.495 176.600 -0.101 0.000 0.993 131 K CA -0.519 55.733 56.287 -0.058 0.000 0.847 131 K CB 1.988 34.453 32.500 -0.059 0.000 1.340 131 K HN 0.046 nan 8.250 nan 0.000 0.446 132 A N 1.356 124.102 122.820 -0.123 0.000 2.545 132 A HA 0.384 4.704 4.320 0.000 0.000 0.300 132 A C -1.027 176.429 177.584 -0.213 0.000 1.252 132 A CA -0.530 51.375 52.037 -0.220 0.000 0.753 132 A CB 0.722 19.602 19.000 -0.200 0.000 1.144 132 A HN 0.480 nan 8.150 nan 0.000 0.457 133 T N 3.545 117.977 114.554 -0.205 0.000 2.788 133 T HA 0.438 4.788 4.350 0.000 0.000 0.296 133 T C -0.096 174.512 174.700 -0.153 0.000 1.009 133 T CA -0.048 61.967 62.100 -0.142 0.000 0.949 133 T CB 0.242 69.087 68.868 -0.039 0.000 0.946 133 T HN 0.488 nan 8.240 nan 0.000 0.453 134 L N 3.981 125.096 121.223 -0.180 0.000 2.360 134 L HA 0.457 4.797 4.340 0.000 0.000 0.276 134 L C -0.244 176.655 176.870 0.048 0.000 1.121 134 L CA -0.460 54.343 54.840 -0.062 0.000 0.845 134 L CB 0.787 42.840 42.059 -0.011 0.000 1.143 134 L HN 0.324 nan 8.230 nan 0.000 0.452 135 V N 2.918 122.897 119.914 0.110 0.000 2.448 135 V HA 0.274 4.394 4.120 0.000 0.000 0.295 135 V C -0.401 175.738 176.094 0.074 0.000 1.025 135 V CA -0.670 61.618 62.300 -0.019 0.000 0.859 135 V CB 1.765 33.557 31.823 -0.053 0.000 0.988 135 V HN 0.846 nan 8.190 nan 0.000 0.431 136 c N 7.191 125.831 118.600 0.067 0.000 2.298 136 c HA 0.766 5.336 4.570 0.000 0.000 0.323 136 c C -0.334 173.720 174.090 -0.061 0.000 1.284 136 c CA -0.488 55.838 56.329 -0.005 0.000 1.577 136 c CB -0.500 41.994 42.510 -0.027 0.000 2.249 136 c HN 0.859 nan 8.230 nan 0.000 0.497 137 L N 7.028 128.208 121.223 -0.071 0.000 2.329 137 L HA 0.650 4.990 4.340 0.000 0.000 0.279 137 L C -0.426 176.448 176.870 0.007 0.000 1.014 137 L CA -0.397 54.435 54.840 -0.012 0.000 0.814 137 L CB 1.527 43.603 42.059 0.029 0.000 1.257 137 L HN 0.532 nan 8.230 nan 0.000 0.424 138 I N 1.884 122.507 120.570 0.087 0.000 2.411 138 I HA 0.419 4.589 4.170 0.000 0.000 0.284 138 I C -0.347 175.943 176.117 0.289 0.000 1.012 138 I CA -0.045 61.351 61.300 0.160 0.000 1.119 138 I CB 1.658 39.759 38.000 0.167 0.000 1.261 138 I HN 0.552 nan 8.210 nan 0.000 0.448 139 S N 2.984 118.813 115.700 0.214 0.000 2.726 139 S HA 0.345 4.815 4.470 0.000 0.000 0.308 139 S C -0.315 174.360 174.600 0.126 0.000 1.115 139 S CA -0.759 57.517 58.200 0.126 0.000 0.965 139 S CB 1.175 64.412 63.200 0.060 0.000 1.145 139 S HN 0.723 nan 8.310 nan 0.000 0.532 140 D N 1.094 121.489 120.400 -0.007 0.000 2.730 140 D HA -0.180 4.460 4.640 0.000 0.000 0.227 140 D C -0.413 175.921 176.300 0.056 0.000 1.196 140 D CA 1.000 54.997 54.000 -0.006 0.000 0.620 140 D CB -1.511 39.301 40.800 0.020 0.000 1.012 140 D HN 0.431 nan 8.370 nan 0.000 0.411 141 F N -1.278 118.688 119.950 0.027 0.000 2.523 141 F HA 0.745 5.272 4.527 0.000 0.000 0.329 141 F C -0.655 175.248 175.800 0.173 0.000 1.061 141 F CA -1.554 56.410 58.000 -0.059 0.000 0.967 141 F CB 1.461 40.262 39.000 -0.332 0.000 1.218 141 F HN -0.101 nan 8.300 nan 0.000 0.480 142 Y N 2.019 122.482 120.300 0.271 0.000 2.409 142 Y HA 0.433 4.983 4.550 0.000 0.000 0.321 142 Y C -3.060 173.078 175.900 0.396 0.000 1.209 142 Y CA -2.729 55.553 58.100 0.302 0.000 1.086 142 Y CB 1.913 40.492 38.460 0.200 0.000 1.320 142 Y HN 0.489 nan 8.280 nan 0.000 0.440 143 P HA 0.202 nan 4.420 nan 0.000 0.272 143 P C 0.268 177.465 177.300 -0.171 0.000 1.240 143 P CA 0.115 63.101 63.100 -0.189 0.000 0.791 143 P CB 0.763 32.355 31.700 -0.180 0.000 0.978 144 G N 0.068 108.277 108.800 -0.986 0.000 3.353 144 G HA2 0.358 4.318 3.960 0.000 0.000 0.247 144 G HA3 0.358 4.318 3.960 0.000 0.000 0.247 144 G C 0.024 174.713 174.900 -0.352 0.000 1.025 144 G CA -0.013 44.328 45.100 -1.265 0.000 1.863 144 G HN 0.645 nan 8.290 nan 0.000 0.635 145 A N 0.650 123.424 122.820 -0.077 0.000 2.605 145 A HA 0.616 4.936 4.320 0.000 0.000 0.293 145 A C -0.223 177.335 177.584 -0.043 0.000 1.216 145 A CA -0.507 51.497 52.037 -0.055 0.000 0.742 145 A CB 0.917 19.844 19.000 -0.122 0.000 1.170 145 A HN 0.913 nan 8.150 nan 0.000 0.443 146 V N -0.457 119.412 119.914 -0.074 0.000 2.732 146 V HA 0.905 5.025 4.120 0.000 0.000 0.310 146 V C -0.080 175.951 176.094 -0.105 0.000 1.053 146 V CA -0.492 61.691 62.300 -0.196 0.000 0.957 146 V CB 1.627 33.119 31.823 -0.552 0.000 1.018 146 V HN 0.543 nan 8.190 nan 0.000 0.452 147 T N 2.702 117.195 114.554 -0.101 0.000 2.815 147 T HA 0.573 4.923 4.350 0.000 0.000 0.289 147 T C -0.469 174.191 174.700 -0.067 0.000 1.000 147 T CA -0.305 61.761 62.100 -0.057 0.000 0.958 147 T CB 1.306 70.149 68.868 -0.042 0.000 0.944 147 T HN 0.713 nan 8.240 nan 0.000 0.442 148 V N 2.907 122.802 119.914 -0.032 0.000 2.383 148 V HA 0.791 4.911 4.120 0.000 0.000 0.275 148 V C 0.264 176.349 176.094 -0.015 0.000 1.036 148 V CA -0.831 61.436 62.300 -0.055 0.000 0.889 148 V CB 0.873 32.700 31.823 0.005 0.000 0.985 148 V HN 1.033 nan 8.190 nan 0.000 0.459 149 A N 4.534 127.297 122.820 -0.094 0.000 2.355 149 A HA 0.805 5.125 4.320 0.000 0.000 0.317 149 A C -1.443 176.084 177.584 -0.096 0.000 1.094 149 A CA -0.584 51.447 52.037 -0.009 0.000 0.764 149 A CB 0.881 19.884 19.000 0.005 0.000 1.230 149 A HN 0.790 nan 8.150 nan 0.000 0.448 150 W N 2.085 123.399 121.300 0.025 0.000 2.361 150 W HA 0.580 5.240 4.660 0.000 0.000 0.309 150 W C 0.360 176.898 176.519 0.030 0.000 1.122 150 W CA 0.030 57.403 57.345 0.047 0.000 1.208 150 W CB 1.481 30.985 29.460 0.074 0.000 1.246 150 W HN 0.553 nan 8.180 nan 0.000 0.490 151 K N 2.148 122.667 120.400 0.197 0.000 2.400 151 K HA 0.917 5.237 4.320 0.000 0.000 0.246 151 K C -1.076 175.516 176.600 -0.015 0.000 0.995 151 K CA -1.334 54.997 56.287 0.073 0.000 0.840 151 K CB 2.309 34.808 32.500 -0.002 0.000 1.293 151 K HN 0.387 nan 8.250 nan 0.000 0.445 152 A N 2.069 124.778 122.820 -0.185 0.000 2.442 152 A HA 0.439 4.759 4.320 0.000 0.000 0.284 152 A C -0.412 177.015 177.584 -0.263 0.000 1.058 152 A CA -0.453 51.281 52.037 -0.505 0.000 0.738 152 A CB 0.609 18.932 19.000 -1.128 0.000 1.242 152 A HN 0.847 nan 8.150 nan 0.000 0.421 153 D N 1.690 121.972 120.400 -0.197 0.000 4.516 153 D HA -0.238 4.402 4.640 0.000 0.000 0.194 153 D C 1.198 177.464 176.300 -0.057 0.000 0.740 153 D CA 2.926 56.879 54.000 -0.077 0.000 1.703 153 D CB -1.211 39.582 40.800 -0.010 0.000 1.032 153 D HN 1.366 nan 8.370 nan 0.000 0.438 154 G N 0.086 108.863 108.800 -0.039 0.000 3.651 154 G HA2 0.403 4.363 3.960 0.000 0.000 0.267 154 G HA3 0.403 4.363 3.960 0.000 0.000 0.267 154 G C -0.216 174.670 174.900 -0.023 0.000 1.009 154 G CA 1.081 46.164 45.100 -0.030 0.000 0.866 154 G HN 0.485 nan 8.290 nan 0.000 0.488 155 S N 1.105 116.788 115.700 -0.028 0.000 2.500 155 S HA 0.741 5.211 4.470 0.000 0.000 0.301 155 S C -2.984 171.610 174.600 -0.010 0.000 1.092 155 S CA -1.523 56.669 58.200 -0.013 0.000 1.030 155 S CB 2.416 65.616 63.200 -0.000 0.000 1.031 155 S HN -0.062 nan 8.310 nan 0.000 0.483 156 P HA 0.218 nan 4.420 nan 0.000 0.271 156 P C -1.132 176.196 177.300 0.047 0.000 1.216 156 P CA -0.315 62.809 63.100 0.039 0.000 0.776 156 P CB 0.553 32.277 31.700 0.039 0.000 0.881 157 V N 4.173 124.142 119.914 0.092 0.000 2.350 157 V HA 0.365 4.486 4.120 0.000 0.000 0.285 157 V C 0.288 176.449 176.094 0.112 0.000 1.014 157 V CA -0.333 62.029 62.300 0.102 0.000 0.831 157 V CB 1.130 33.052 31.823 0.166 0.000 1.000 157 V HN 0.490 nan 8.190 nan 0.000 0.433 158 K N 4.161 124.600 120.400 0.065 0.000 2.502 158 K HA 0.826 5.146 4.320 0.000 0.000 0.254 158 K C -0.172 176.441 176.600 0.020 0.000 0.947 158 K CA 0.191 56.506 56.287 0.047 0.000 0.834 158 K CB 1.787 34.314 32.500 0.046 0.000 1.112 158 K HN 0.749 nan 8.250 nan 0.000 0.427 159 A N 2.870 125.686 122.820 -0.006 0.000 1.568 159 A HA 0.331 4.651 4.320 0.000 0.000 0.147 159 A C 0.141 177.699 177.584 -0.044 0.000 1.552 159 A CA 0.163 52.189 52.037 -0.020 0.000 2.807 159 A CB -0.157 18.829 19.000 -0.022 0.000 2.976 159 A HN 0.614 nan 8.150 nan 0.000 1.316 160 G N 0.747 109.496 108.800 -0.086 0.000 4.649 160 G HA2 0.505 4.465 3.960 0.000 0.000 0.312 160 G HA3 0.505 4.465 3.960 0.000 0.000 0.312 160 G C -0.763 174.038 174.900 -0.165 0.000 1.403 160 G CA 0.124 45.163 45.100 -0.102 0.000 1.248 160 G HN 0.686 nan 8.290 nan 0.000 0.581 161 V N 1.152 120.986 119.914 -0.133 0.000 2.239 161 V HA 0.265 4.385 4.120 0.000 0.000 0.267 161 V C -0.119 175.960 176.094 -0.026 0.000 1.056 161 V CA -0.594 61.602 62.300 -0.174 0.000 0.830 161 V CB 0.538 32.282 31.823 -0.131 0.000 1.090 161 V HN 0.489 nan 8.190 nan 0.000 0.459 162 E N 2.719 122.925 120.200 0.011 0.000 2.028 162 E HA 0.336 4.687 4.350 0.000 0.000 0.266 162 E C -0.316 176.396 176.600 0.187 0.000 0.962 162 E CA -0.289 56.160 56.400 0.081 0.000 0.784 162 E CB 1.244 30.966 29.700 0.037 0.000 1.114 162 E HN 0.537 nan 8.360 nan 0.000 0.414 163 T N 1.840 116.498 114.554 0.173 0.000 2.837 163 T HA 0.199 4.549 4.350 0.000 0.000 0.285 163 T C 0.603 175.409 174.700 0.176 0.000 0.984 163 T CA -0.781 61.444 62.100 0.207 0.000 1.049 163 T CB 1.205 70.183 68.868 0.182 0.000 0.947 163 T HN 0.444 nan 8.240 nan 0.000 0.472 164 T N 1.109 115.782 114.554 0.198 0.000 2.813 164 T HA 0.361 4.711 4.350 0.000 0.000 0.297 164 T C -0.033 174.760 174.700 0.154 0.000 1.036 164 T CA -0.766 61.432 62.100 0.165 0.000 1.044 164 T CB 0.373 69.350 68.868 0.181 0.000 0.993 164 T HN 0.430 nan 8.240 nan 0.000 0.535 165 K N 1.924 122.405 120.400 0.136 0.000 2.143 165 K HA 0.399 4.719 4.320 0.000 0.000 0.272 165 K C -2.485 174.229 176.600 0.190 0.000 1.001 165 K CA -2.085 54.292 56.287 0.150 0.000 0.915 165 K CB 0.737 33.308 32.500 0.119 0.000 1.047 165 K HN 0.488 nan 8.250 nan 0.000 0.458 166 P HA 0.004 nan 4.420 nan 0.000 0.264 166 P C -0.653 176.822 177.300 0.291 0.000 1.193 166 P CA 0.284 63.611 63.100 0.378 0.000 0.763 166 P CB 0.945 32.986 31.700 0.569 0.000 0.810 167 S N 1.968 117.735 115.700 0.111 0.000 3.124 167 S HA 0.531 5.001 4.470 0.000 0.000 0.234 167 S C -0.297 174.033 174.600 -0.451 0.000 1.045 167 S CA -0.473 57.668 58.200 -0.098 0.000 1.200 167 S CB 0.702 63.869 63.200 -0.055 0.000 1.186 167 S HN 0.395 nan 8.310 nan 0.000 0.617 168 K N 1.574 121.774 120.400 -0.333 0.000 2.670 168 K HA 0.226 4.546 4.320 0.000 0.000 0.274 168 K C -1.775 174.697 176.600 -0.215 0.000 1.068 168 K CA -0.096 55.951 56.287 -0.400 0.000 0.967 168 K CB 1.410 33.710 32.500 -0.334 0.000 1.297 168 K HN 0.520 nan 8.250 nan 0.000 0.477 169 Q N 1.654 121.335 119.800 -0.200 0.000 2.266 169 Q HA 0.318 4.658 4.340 0.000 0.000 0.261 169 Q C -0.816 175.130 176.000 -0.091 0.000 0.985 169 Q CA -0.381 55.353 55.803 -0.115 0.000 0.873 169 Q CB 1.975 30.647 28.738 -0.110 0.000 1.306 169 Q HN 0.447 nan 8.270 nan 0.000 0.447 170 S N 2.660 118.325 115.700 -0.057 0.000 3.149 170 S HA 0.099 4.569 4.470 0.000 0.000 0.228 170 S C 0.281 174.865 174.600 -0.027 0.000 1.393 170 S CA -0.222 57.953 58.200 -0.041 0.000 1.224 170 S CB -0.629 62.555 63.200 -0.027 0.000 1.112 170 S HN 0.658 nan 8.310 nan 0.000 0.502 171 N N 2.509 121.189 118.700 -0.034 0.000 2.336 171 N HA 0.130 4.871 4.740 0.000 0.000 0.189 171 N C 0.605 176.112 175.510 -0.005 0.000 1.113 171 N CA 0.163 53.201 53.050 -0.021 0.000 0.858 171 N CB -0.098 38.372 38.487 -0.028 0.000 0.970 171 N HN 0.449 nan 8.380 nan 0.000 0.471 172 N N -0.942 117.754 118.700 -0.006 0.000 2.900 172 N HA -0.206 4.535 4.740 0.000 0.000 0.240 172 N C -0.811 174.776 175.510 0.129 0.000 0.953 172 N CA 1.167 54.240 53.050 0.039 0.000 0.950 172 N CB -0.757 37.755 38.487 0.042 0.000 1.102 172 N HN 0.491 nan 8.380 nan 0.000 0.593 173 K N -0.817 119.628 120.400 0.075 0.000 2.316 173 K HA 0.506 4.826 4.320 0.000 0.000 0.234 173 K C -0.523 176.008 176.600 -0.115 0.000 1.054 173 K CA -0.597 55.788 56.287 0.163 0.000 0.879 173 K CB 0.833 33.417 32.500 0.139 0.000 1.252 173 K HN -0.114 nan 8.250 nan 0.000 0.471 174 Y N 0.063 120.148 120.300 -0.358 0.000 2.403 174 Y HA 0.546 5.096 4.550 0.000 0.000 0.323 174 Y C -0.043 175.236 175.900 -1.035 0.000 1.226 174 Y CA -0.471 57.233 58.100 -0.661 0.000 1.235 174 Y CB 1.846 39.834 38.460 -0.788 0.000 1.248 174 Y HN 0.610 nan 8.280 nan 0.000 0.489 175 A N 1.012 123.536 122.820 -0.493 0.000 2.449 175 A HA 0.960 5.280 4.320 0.000 0.000 0.302 175 A C -1.399 176.274 177.584 0.149 0.000 1.048 175 A CA -0.149 51.779 52.037 -0.183 0.000 0.708 175 A CB 1.279 20.230 19.000 -0.081 0.000 1.274 175 A HN 0.965 nan 8.150 nan 0.000 0.410 176 A N 0.468 123.482 122.820 0.323 0.000 2.602 176 A HA 0.937 5.257 4.320 0.000 0.000 0.290 176 A C -0.511 177.197 177.584 0.207 0.000 1.114 176 A CA -0.346 51.869 52.037 0.297 0.000 0.683 176 A CB 1.275 20.501 19.000 0.376 0.000 1.281 176 A HN 1.409 nan 8.150 nan 0.000 0.416 177 S N -0.463 115.346 115.700 0.181 0.000 2.569 177 S HA 0.844 5.315 4.470 0.000 0.000 0.280 177 S C -0.788 173.904 174.600 0.153 0.000 1.111 177 S CA -0.498 57.773 58.200 0.119 0.000 0.887 177 S CB 1.781 65.095 63.200 0.191 0.000 1.095 177 S HN 1.279 nan 8.310 nan 0.000 0.476 178 S N 0.999 116.759 115.700 0.100 0.000 2.614 178 S HA 0.569 5.039 4.470 0.000 0.000 0.275 178 S C -2.130 172.586 174.600 0.194 0.000 1.161 178 S CA -0.492 57.871 58.200 0.273 0.000 0.969 178 S CB 0.422 63.917 63.200 0.490 0.000 1.059 178 S HN 0.586 nan 8.310 nan 0.000 0.482 179 Y N 4.050 124.407 120.300 0.095 0.000 2.491 179 Y HA 0.446 4.996 4.550 0.000 0.000 0.334 179 Y C 0.052 175.766 175.900 -0.311 0.000 0.969 179 Y CA -0.839 57.231 58.100 -0.049 0.000 1.241 179 Y CB 0.991 39.431 38.460 -0.033 0.000 1.105 179 Y HN 0.540 nan 8.280 nan 0.000 0.503 180 L N 3.954 124.833 121.223 -0.574 0.000 2.360 180 L HA 0.352 4.692 4.340 0.000 0.000 0.276 180 L C -0.217 176.428 176.870 -0.376 0.000 1.121 180 L CA 0.234 54.595 54.840 -0.799 0.000 0.845 180 L CB 0.389 41.549 42.059 -1.498 0.000 1.143 180 L HN 0.444 nan 8.230 nan 0.000 0.452 181 S N 6.511 122.056 115.700 -0.258 0.000 2.594 181 S HA 0.642 5.112 4.470 0.000 0.000 0.322 181 S C -0.203 174.329 174.600 -0.113 0.000 1.085 181 S CA -0.721 57.388 58.200 -0.152 0.000 1.116 181 S CB 0.588 63.726 63.200 -0.103 0.000 0.979 181 S HN 0.534 nan 8.310 nan 0.000 0.465 182 L N 1.620 122.783 121.223 -0.100 0.000 2.347 182 L HA 0.623 4.963 4.340 0.000 0.000 0.268 182 L C 0.352 177.220 176.870 -0.005 0.000 1.019 182 L CA -1.020 53.801 54.840 -0.030 0.000 0.806 182 L CB 1.006 43.059 42.059 -0.011 0.000 1.339 182 L HN 0.409 nan 8.230 nan 0.000 0.463 183 T N -0.183 114.401 114.554 0.050 0.000 2.882 183 T HA 0.201 4.551 4.350 0.000 0.000 0.287 183 T C -1.980 172.782 174.700 0.104 0.000 0.992 183 T CA -1.298 60.838 62.100 0.060 0.000 1.076 183 T CB 1.412 70.329 68.868 0.082 0.000 0.961 183 T HN 0.381 nan 8.240 nan 0.000 0.490 184 P HA -0.124 nan 4.420 nan 0.000 0.222 184 P C 0.945 178.375 177.300 0.217 0.000 1.142 184 P CA 1.139 64.311 63.100 0.120 0.000 0.788 184 P CB 0.276 32.016 31.700 0.066 0.000 0.767 185 E N -0.546 119.756 120.200 0.169 0.000 2.162 185 E HA -0.038 4.312 4.350 0.000 0.000 0.193 185 E C 2.151 178.862 176.600 0.185 0.000 0.953 185 E CA 0.264 56.754 56.400 0.150 0.000 0.849 185 E CB -0.469 29.290 29.700 0.098 0.000 0.810 185 E HN 0.298 nan 8.360 nan 0.000 0.470 186 Q N 0.769 120.693 119.800 0.207 0.000 2.030 186 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 186 Q C 1.959 178.208 176.000 0.414 0.000 0.986 186 Q CA 1.643 57.613 55.803 0.279 0.000 0.843 186 Q CB -0.265 28.613 28.738 0.234 0.000 0.904 186 Q HN 0.471 nan 8.270 nan 0.000 0.420 187 W N 1.643 123.053 121.300 0.184 0.000 2.317 187 W HA -0.266 4.395 4.660 0.000 0.000 0.318 187 W C 1.038 177.725 176.519 0.279 0.000 1.227 187 W CA 1.534 58.984 57.345 0.175 0.000 1.269 187 W CB -0.121 29.339 29.460 0.000 0.000 1.155 187 W HN 0.037 nan 8.180 nan 0.000 0.484 188 K N 0.601 121.044 120.400 0.073 0.000 2.486 188 K HA -0.029 4.292 4.320 0.000 0.000 0.194 188 K C 2.025 178.605 176.600 -0.033 0.000 1.033 188 K CA 1.008 57.237 56.287 -0.095 0.000 1.004 188 K CB -0.023 32.516 32.500 0.064 0.000 0.798 188 K HN -0.019 nan 8.250 nan 0.000 0.495 189 S N 0.079 115.823 115.700 0.072 0.000 2.428 189 S HA -0.036 4.434 4.470 0.000 0.000 0.230 189 S C 0.311 174.734 174.600 -0.295 0.000 1.014 189 S CA 0.821 58.981 58.200 -0.067 0.000 0.957 189 S CB -0.112 63.056 63.200 -0.053 0.000 0.784 189 S HN 0.364 nan 8.310 nan 0.000 0.499 190 H N -0.348 118.672 119.070 -0.084 0.000 2.544 190 H HA 0.460 5.016 4.556 0.000 0.000 0.342 190 H C 1.168 176.385 175.328 -0.184 0.000 1.185 190 H CA -0.652 55.306 56.048 -0.150 0.000 1.264 190 H CB 0.753 30.356 29.762 -0.264 0.000 1.607 190 H HN -0.118 nan 8.280 nan 0.000 0.550 191 R N 0.345 120.813 120.500 -0.052 0.000 2.140 191 R HA 0.118 4.458 4.340 0.000 0.000 0.213 191 R C -0.355 175.899 176.300 -0.076 0.000 1.059 191 R CA 0.736 56.790 56.100 -0.077 0.000 1.000 191 R CB 0.443 30.705 30.300 -0.063 0.000 0.910 191 R HN 0.455 nan 8.270 nan 0.000 0.455 192 S N -0.799 114.852 115.700 -0.082 0.000 2.584 192 S HA 0.315 4.785 4.470 0.000 0.000 0.280 192 S C -1.790 172.768 174.600 -0.070 0.000 1.162 192 S CA -0.695 57.480 58.200 -0.042 0.000 0.951 192 S CB 0.641 63.828 63.200 -0.022 0.000 1.108 192 S HN 0.185 nan 8.310 nan 0.000 0.464 193 Y N 2.142 122.450 120.300 0.014 0.000 2.334 193 Y HA 0.638 5.188 4.550 0.000 0.000 0.328 193 Y C 0.739 176.686 175.900 0.079 0.000 1.130 193 Y CA -0.077 58.087 58.100 0.106 0.000 1.163 193 Y CB 1.976 40.599 38.460 0.272 0.000 1.207 193 Y HN 0.583 nan 8.280 nan 0.000 0.471 194 S N 1.383 117.185 115.700 0.170 0.000 2.575 194 S HA 0.229 4.700 4.470 0.000 0.000 0.278 194 S C -1.485 172.981 174.600 -0.224 0.000 1.139 194 S CA -0.762 57.428 58.200 -0.017 0.000 0.954 194 S CB 1.422 64.594 63.200 -0.047 0.000 1.054 194 S HN 0.763 nan 8.310 nan 0.000 0.483 195 c N 5.537 123.879 118.600 -0.429 0.000 2.135 195 c HA 0.423 4.993 4.570 0.000 0.000 0.345 195 c C 0.252 174.085 174.090 -0.427 0.000 1.067 195 c CA -0.533 55.344 56.329 -0.753 0.000 1.517 195 c CB -1.789 40.188 42.510 -0.888 0.000 1.923 195 c HN 0.866 nan 8.230 nan 0.000 0.466 196 Q N 3.394 122.994 119.800 -0.333 0.000 2.243 196 Q HA 0.665 5.005 4.340 0.000 0.000 0.252 196 Q C -0.869 175.009 176.000 -0.204 0.000 0.909 196 Q CA -0.580 55.096 55.803 -0.211 0.000 0.922 196 Q CB 1.873 30.529 28.738 -0.137 0.000 1.215 196 Q HN 0.446 nan 8.270 nan 0.000 0.427 197 V N 2.602 122.416 119.914 -0.166 0.000 2.524 197 V HA 0.366 4.486 4.120 0.000 0.000 0.297 197 V C -1.250 174.776 176.094 -0.113 0.000 1.035 197 V CA -0.210 61.998 62.300 -0.154 0.000 0.867 197 V CB 2.199 33.910 31.823 -0.187 0.000 1.004 197 V HN 0.965 nan 8.190 nan 0.000 0.426 198 T N 6.559 121.060 114.554 -0.090 0.000 2.753 198 T HA 0.447 4.797 4.350 0.000 0.000 0.297 198 T C -0.687 173.992 174.700 -0.035 0.000 0.981 198 T CA -0.064 62.003 62.100 -0.055 0.000 0.956 198 T CB 0.018 68.853 68.868 -0.054 0.000 0.936 198 T HN 0.744 nan 8.240 nan 0.000 0.463 199 H N 3.583 122.575 119.070 -0.131 0.000 2.970 199 H HA 0.147 4.703 4.556 0.000 0.000 0.315 199 H C -0.442 174.844 175.328 -0.070 0.000 0.992 199 H CA -0.338 55.630 56.048 -0.134 0.000 1.363 199 H CB 0.560 30.206 29.762 -0.193 0.000 1.532 199 H HN 0.771 nan 8.280 nan 0.000 0.514 200 E N 3.746 123.741 120.200 -0.342 0.000 2.240 200 E HA -0.231 4.119 4.350 0.000 0.000 0.194 200 E C 0.954 177.503 176.600 -0.086 0.000 1.385 200 E CA 0.969 57.229 56.400 -0.233 0.000 0.686 200 E CB -1.516 28.009 29.700 -0.292 0.000 1.125 200 E HN 1.170 nan 8.360 nan 0.000 0.359 201 G N -0.275 108.482 108.800 -0.070 0.000 2.347 201 G HA2 -0.376 3.585 3.960 0.000 0.000 0.247 201 G HA3 -0.376 3.585 3.960 0.000 0.000 0.247 201 G C 0.408 175.295 174.900 -0.021 0.000 1.037 201 G CA 0.465 45.542 45.100 -0.039 0.000 0.622 201 G HN 0.478 nan 8.290 nan 0.000 0.521 202 S N 1.622 117.320 115.700 -0.003 0.000 2.475 202 S HA 0.605 5.075 4.470 0.000 0.000 0.281 202 S C 0.199 174.798 174.600 -0.002 0.000 1.198 202 S CA 0.167 58.371 58.200 0.006 0.000 1.063 202 S CB 1.408 64.624 63.200 0.028 0.000 0.972 202 S HN 0.462 nan 8.310 nan 0.000 0.486 203 T N 3.477 118.018 114.554 -0.021 0.000 2.795 203 T HA 0.486 4.836 4.350 0.000 0.000 0.282 203 T C -0.415 174.257 174.700 -0.046 0.000 0.980 203 T CA -0.570 61.506 62.100 -0.040 0.000 1.012 203 T CB 0.890 69.732 68.868 -0.044 0.000 0.936 203 T HN 0.349 nan 8.240 nan 0.000 0.457 204 V N 3.236 123.111 119.914 -0.065 0.000 2.407 204 V HA 0.440 4.560 4.120 0.000 0.000 0.291 204 V C 0.062 176.098 176.094 -0.097 0.000 1.018 204 V CA -1.010 61.248 62.300 -0.071 0.000 0.842 204 V CB 1.379 33.158 31.823 -0.072 0.000 0.996 204 V HN 0.832 nan 8.190 nan 0.000 0.426 205 E N 3.214 123.361 120.200 -0.088 0.000 2.250 205 E HA 0.641 4.991 4.350 0.000 0.000 0.269 205 E C -0.861 175.675 176.600 -0.107 0.000 1.018 205 E CA -1.001 55.334 56.400 -0.107 0.000 0.873 205 E CB 1.473 31.122 29.700 -0.085 0.000 1.134 205 E HN 0.359 nan 8.360 nan 0.000 0.403 206 K N 1.432 121.755 120.400 -0.129 0.000 2.601 206 K HA 0.336 4.656 4.320 0.000 0.000 0.249 206 K C -1.252 175.298 176.600 -0.083 0.000 0.966 206 K CA -0.497 55.724 56.287 -0.110 0.000 0.827 206 K CB 2.046 34.460 32.500 -0.143 0.000 1.178 206 K HN 0.404 nan 8.250 nan 0.000 0.437 207 T N 1.919 116.450 114.554 -0.038 0.000 2.771 207 T HA 0.515 4.865 4.350 0.000 0.000 0.281 207 T C -0.064 174.665 174.700 0.050 0.000 0.982 207 T CA -0.671 61.432 62.100 0.005 0.000 0.978 207 T CB 1.068 69.935 68.868 -0.003 0.000 0.930 207 T HN 0.354 nan 8.240 nan 0.000 0.447 208 V N 0.263 120.249 119.914 0.120 0.000 2.914 208 V HA 1.045 5.165 4.120 0.000 0.000 0.314 208 V C -0.659 175.553 176.094 0.197 0.000 1.084 208 V CA -1.348 61.062 62.300 0.182 0.000 0.963 208 V CB 1.591 33.572 31.823 0.263 0.000 1.025 208 V HN 1.040 nan 8.190 nan 0.000 0.432 209 A N 3.633 126.557 122.820 0.174 0.000 2.398 209 A HA 0.910 5.230 4.320 0.000 0.000 0.301 209 A C -1.835 175.809 177.584 0.100 0.000 1.041 209 A CA -1.585 50.494 52.037 0.070 0.000 0.711 209 A CB 1.682 20.707 19.000 0.042 0.000 1.240 209 A HN 0.682 nan 8.150 nan 0.000 0.420 210 P HA -0.132 nan 4.420 nan 0.000 0.216 210 P C 1.002 178.390 177.300 0.146 0.000 1.153 210 P CA 2.111 65.211 63.100 -0.000 0.000 0.858 210 P CB -0.149 31.252 31.700 -0.499 0.000 0.789 211 T N -2.343 112.244 114.554 0.055 0.000 3.591 211 T HA 0.202 4.552 4.350 0.000 0.000 0.232 211 T C 0.169 174.915 174.700 0.076 0.000 1.116 211 T CA -0.681 61.461 62.100 0.070 0.000 1.063 211 T CB -0.921 67.968 68.868 0.035 0.000 1.227 211 T HN 0.089 nan 8.240 nan 0.000 0.685 212 E N 0.138 120.404 120.200 0.109 0.000 2.415 212 E HA 0.267 4.618 4.350 0.000 0.000 0.263 212 E C 0.055 176.701 176.600 0.076 0.000 0.995 212 E CA -0.111 56.345 56.400 0.092 0.000 0.915 212 E CB 0.153 29.919 29.700 0.110 0.000 0.951 212 E HN 0.720 nan 8.360 nan 0.000 0.449 213 C N 2.313 121.647 119.300 0.057 0.000 5.996 213 C HA -0.168 4.292 4.460 0.000 0.000 0.294 213 C C 0.878 175.890 174.990 0.037 0.000 2.098 213 C CA 0.403 59.448 59.018 0.045 0.000 1.881 213 C CB -1.734 26.035 27.740 0.047 0.000 2.961 213 C HN 0.778 nan 8.230 nan 0.000 0.453 214 S N 0.000 115.723 115.700 0.039 0.000 2.498 214 S HA 0.000 4.470 4.470 0.000 0.000 0.327 214 S CA 0.000 58.218 58.200 0.030 0.000 1.107 214 S CB 0.000 63.220 63.200 0.033 0.000 0.593 214 S HN 0.000 nan 8.310 nan 0.000 0.517