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 1qse_1_D DATA FIRST_RESID 1 DATA SEQUENCE KEVEQNSGPL SVPEGAIASL NcTYSDRGSQ SFFWYRQYSG KSPELIMSIY DATA SEQUENCE SNGDKEDGXX RFTAQLNKAS QYVSLLIRDS QPSDSATYLc AVTXXXXTDS DATA SEQUENCE WGKLQFGAGT QVVVTPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKTVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.628 176.600 0.047 0.000 0.988 1 K CA 0.000 56.310 56.287 0.038 0.000 0.838 1 K CB 0.000 32.523 32.500 0.038 0.000 1.064 2 E N 1.096 121.325 120.200 0.048 0.000 2.107 2 E HA -0.022 4.328 4.350 0.000 0.000 0.191 2 E C 0.195 176.847 176.600 0.087 0.000 0.982 2 E CA 0.967 57.404 56.400 0.062 0.000 0.809 2 E CB 0.362 30.088 29.700 0.042 0.000 0.756 2 E HN 0.283 nan 8.360 nan 0.000 0.459 3 V N 2.446 122.404 119.914 0.074 0.000 2.525 3 V HA 0.189 4.309 4.120 0.000 0.000 0.299 3 V C -0.379 175.760 176.094 0.075 0.000 1.034 3 V CA -0.724 61.628 62.300 0.087 0.000 0.863 3 V CB 2.293 34.151 31.823 0.058 0.000 0.999 3 V HN -0.043 nan 8.190 nan 0.000 0.423 4 E N 3.622 123.870 120.200 0.080 0.000 2.166 4 E HA 0.506 4.856 4.350 0.000 0.000 0.275 4 E C -0.866 175.782 176.600 0.080 0.000 0.941 4 E CA -0.444 56.000 56.400 0.073 0.000 0.784 4 E CB 2.569 32.310 29.700 0.067 0.000 1.115 4 E HN 0.606 nan 8.360 nan 0.000 0.399 5 Q N 2.004 121.854 119.800 0.084 0.000 2.342 5 Q HA 0.202 4.542 4.340 0.000 0.000 0.267 5 Q C 0.628 176.691 176.000 0.104 0.000 1.038 5 Q CA -0.750 55.115 55.803 0.103 0.000 0.832 5 Q CB 1.798 30.605 28.738 0.115 0.000 1.323 5 Q HN 0.393 nan 8.270 nan 0.000 0.448 6 N N 0.738 119.509 118.700 0.119 0.000 1.156 6 N HA -0.304 4.436 4.740 0.000 0.000 0.125 6 N C 0.502 176.062 175.510 0.083 0.000 0.332 6 N CA 2.446 55.558 53.050 0.103 0.000 0.861 6 N CB -0.225 38.324 38.487 0.102 0.000 1.035 6 N HN 0.779 nan 8.380 nan 0.000 1.307 7 S N -4.152 111.595 115.700 0.078 0.000 3.407 7 S HA 0.634 5.104 4.470 0.000 0.000 0.315 7 S C 0.556 175.195 174.600 0.065 0.000 1.211 7 S CA -0.148 58.091 58.200 0.065 0.000 1.148 7 S CB 0.619 63.852 63.200 0.055 0.000 1.511 7 S HN 0.575 nan 8.310 nan 0.000 0.604 8 G N 1.657 110.491 108.800 0.056 0.000 2.873 8 G HA2 0.569 4.529 3.960 0.000 0.000 0.170 8 G HA3 0.569 4.529 3.960 0.000 0.000 0.170 8 G C -2.465 172.471 174.900 0.060 0.000 1.608 8 G CA -0.922 44.212 45.100 0.055 0.000 1.084 8 G HN 0.729 nan 8.290 nan 0.000 0.563 9 P HA 0.201 nan 4.420 nan 0.000 0.271 9 P C -1.170 176.164 177.300 0.056 0.000 1.220 9 P CA -0.038 63.099 63.100 0.062 0.000 0.768 9 P CB 1.526 33.261 31.700 0.059 0.000 0.848 10 L N 3.577 124.834 121.223 0.057 0.000 2.301 10 L HA 0.290 4.630 4.340 0.000 0.000 0.278 10 L C -0.257 176.637 176.870 0.041 0.000 1.022 10 L CA -0.052 54.813 54.840 0.042 0.000 0.854 10 L CB 0.872 42.948 42.059 0.028 0.000 1.226 10 L HN 0.232 nan 8.230 nan 0.000 0.429 11 S N 4.050 119.774 115.700 0.040 0.000 2.499 11 S HA 0.761 5.231 4.470 0.000 0.000 0.279 11 S C -0.524 174.094 174.600 0.030 0.000 1.219 11 S CA -0.565 57.659 58.200 0.041 0.000 1.062 11 S CB 1.207 64.434 63.200 0.045 0.000 0.978 11 S HN 0.556 nan 8.310 nan 0.000 0.489 12 V N 0.833 120.764 119.914 0.028 0.000 2.777 12 V HA 0.679 4.799 4.120 0.000 0.000 0.306 12 V C -2.908 173.198 176.094 0.020 0.000 1.112 12 V CA -2.591 59.720 62.300 0.018 0.000 0.917 12 V CB 1.843 33.670 31.823 0.007 0.000 1.018 12 V HN 0.618 nan 8.190 nan 0.000 0.426 13 P HA 0.156 nan 4.420 nan 0.000 0.272 13 P C -0.097 177.208 177.300 0.008 0.000 1.230 13 P CA -0.035 63.072 63.100 0.012 0.000 0.788 13 P CB 0.899 32.605 31.700 0.009 0.000 0.949 14 E N 0.641 120.844 120.200 0.005 0.000 2.568 14 E HA 0.029 4.379 4.350 0.000 0.000 0.262 14 E C 1.127 177.727 176.600 0.000 0.000 0.961 14 E CA 1.037 57.439 56.400 0.003 0.000 0.945 14 E CB -0.604 29.093 29.700 -0.005 0.000 0.924 14 E HN 0.795 nan 8.360 nan 0.000 0.467 15 G N 2.420 111.220 108.800 -0.000 0.000 2.234 15 G HA2 -0.370 3.590 3.960 0.000 0.000 0.260 15 G HA3 -0.370 3.590 3.960 0.000 0.000 0.260 15 G C 0.531 175.428 174.900 -0.006 0.000 0.987 15 G CA 0.519 45.616 45.100 -0.005 0.000 0.625 15 G HN 0.927 nan 8.290 nan 0.000 0.532 16 A N 0.093 122.911 122.820 -0.004 0.000 2.398 16 A HA 0.689 5.009 4.320 0.000 0.000 0.264 16 A C 0.561 178.138 177.584 -0.012 0.000 1.564 16 A CA 0.533 52.567 52.037 -0.006 0.000 0.828 16 A CB 0.209 19.208 19.000 -0.002 0.000 1.444 16 A HN 0.695 nan 8.150 nan 0.000 0.565 17 I N -0.507 120.054 120.570 -0.015 0.000 2.436 17 I HA 0.484 4.654 4.170 0.000 0.000 0.289 17 I C -0.014 176.081 176.117 -0.036 0.000 1.010 17 I CA -0.048 61.237 61.300 -0.025 0.000 1.098 17 I CB 1.066 39.052 38.000 -0.023 0.000 1.266 17 I HN 0.601 nan 8.210 nan 0.000 0.434 18 A N 5.354 128.138 122.820 -0.060 0.000 2.328 18 A HA 0.609 4.929 4.320 0.000 0.000 0.318 18 A C -0.003 177.497 177.584 -0.139 0.000 1.347 18 A CA -0.456 51.527 52.037 -0.091 0.000 0.842 18 A CB 0.498 19.431 19.000 -0.113 0.000 1.148 18 A HN 0.692 nan 8.150 nan 0.000 0.499 19 S N 2.948 118.582 115.700 -0.110 0.000 2.475 19 S HA 0.823 5.293 4.470 0.000 0.000 0.298 19 S C -0.595 173.926 174.600 -0.131 0.000 1.119 19 S CA -0.589 57.535 58.200 -0.127 0.000 1.085 19 S CB 0.851 64.015 63.200 -0.059 0.000 1.028 19 S HN 0.540 nan 8.310 nan 0.000 0.489 20 L N 2.628 123.727 121.223 -0.206 0.000 2.365 20 L HA 0.592 4.932 4.340 0.000 0.000 0.273 20 L C -0.732 176.105 176.870 -0.056 0.000 1.000 20 L CA -0.940 53.812 54.840 -0.146 0.000 0.819 20 L CB 1.904 43.780 42.059 -0.304 0.000 1.284 20 L HN 0.610 nan 8.230 nan 0.000 0.418 21 N N 0.943 119.682 118.700 0.064 0.000 2.370 21 N HA 0.644 5.384 4.740 0.000 0.000 0.303 21 N C -1.352 174.216 175.510 0.096 0.000 1.103 21 N CA -0.367 52.692 53.050 0.016 0.000 0.848 21 N CB 2.196 40.766 38.487 0.138 0.000 1.235 21 N HN 0.503 nan 8.380 nan 0.000 0.496 22 c N 0.491 119.051 118.600 -0.066 0.000 2.782 22 c HA 0.751 5.321 4.570 0.000 0.000 0.328 22 c C -0.908 173.181 174.090 -0.002 0.000 1.145 22 c CA -0.121 56.210 56.329 0.004 0.000 1.358 22 c CB 0.943 43.417 42.510 -0.060 0.000 1.841 22 c HN 0.716 nan 8.230 nan 0.000 0.477 23 T N 4.349 118.958 114.554 0.091 0.000 2.916 23 T HA 0.691 5.041 4.350 0.000 0.000 0.298 23 T C -1.375 173.416 174.700 0.153 0.000 1.031 23 T CA -0.182 61.977 62.100 0.100 0.000 0.993 23 T CB 0.979 69.901 68.868 0.090 0.000 1.045 23 T HN 0.687 nan 8.240 nan 0.000 0.454 24 Y N 0.240 120.564 120.300 0.040 0.000 2.630 24 Y HA 0.755 5.306 4.550 0.000 0.000 0.337 24 Y C 1.119 177.046 175.900 0.046 0.000 1.051 24 Y CA -1.016 57.111 58.100 0.043 0.000 1.121 24 Y CB 0.780 39.279 38.460 0.066 0.000 1.299 24 Y HN 0.494 nan 8.280 nan 0.000 0.498 25 S N -1.555 114.283 115.700 0.229 0.000 2.517 25 S HA 0.027 4.497 4.470 0.000 0.000 0.228 25 S C 0.213 174.913 174.600 0.167 0.000 1.060 25 S CA 0.470 58.743 58.200 0.122 0.000 0.937 25 S CB -0.364 62.888 63.200 0.086 0.000 0.840 25 S HN 0.742 nan 8.310 nan 0.000 0.546 26 D N 2.137 122.663 120.400 0.211 0.000 2.426 26 D HA 0.096 4.736 4.640 0.000 0.000 0.261 26 D C 0.936 177.381 176.300 0.241 0.000 1.245 26 D CA 0.101 54.203 54.000 0.170 0.000 0.917 26 D CB 0.505 41.370 40.800 0.108 0.000 1.123 26 D HN 0.245 nan 8.370 nan 0.000 0.508 27 R N 2.424 123.021 120.500 0.161 0.000 2.159 27 R HA -0.124 4.216 4.340 0.000 0.000 0.237 27 R C 1.859 178.263 176.300 0.173 0.000 1.131 27 R CA 1.242 57.438 56.100 0.161 0.000 0.982 27 R CB -0.027 30.326 30.300 0.090 0.000 0.868 27 R HN 0.451 nan 8.270 nan 0.000 0.453 28 G N 0.218 109.091 108.800 0.121 0.000 2.880 28 G HA2 -0.054 3.906 3.960 0.000 0.000 0.209 28 G HA3 -0.054 3.906 3.960 0.000 0.000 0.209 28 G C 0.194 175.125 174.900 0.051 0.000 1.157 28 G CA -0.260 44.888 45.100 0.079 0.000 0.779 28 G HN 0.126 nan 8.290 nan 0.000 0.539 29 S N -0.013 115.718 115.700 0.051 0.000 2.554 29 S HA 0.066 4.536 4.470 0.000 0.000 0.290 29 S C 0.782 175.318 174.600 -0.107 0.000 1.309 29 S CA 0.384 58.513 58.200 -0.118 0.000 1.047 29 S CB 0.988 64.038 63.200 -0.249 0.000 0.828 29 S HN 0.554 nan 8.310 nan 0.000 0.509 30 Q N -0.267 119.312 119.800 -0.368 0.000 2.089 30 Q HA 0.213 4.553 4.340 0.000 0.000 0.227 30 Q C -0.734 174.959 176.000 -0.512 0.000 0.774 30 Q CA 0.002 55.657 55.803 -0.247 0.000 0.960 30 Q CB 0.983 29.651 28.738 -0.116 0.000 1.179 30 Q HN 0.549 nan 8.270 nan 0.000 0.460 31 S N 0.458 115.520 115.700 -1.063 0.000 2.557 31 S HA 0.682 5.152 4.470 0.000 0.000 0.291 31 S C -1.209 172.308 174.600 -1.806 0.000 1.116 31 S CA -0.567 57.042 58.200 -0.985 0.000 0.992 31 S CB 0.921 63.900 63.200 -0.369 0.000 1.028 31 S HN 0.118 nan 8.310 nan 0.000 0.484 32 F N 1.916 121.324 119.950 -0.903 0.000 2.551 32 F HA 0.775 5.302 4.527 0.000 0.000 0.316 32 F C -0.681 174.430 175.800 -1.149 0.000 1.089 32 F CA -0.910 56.566 58.000 -0.874 0.000 0.915 32 F CB 1.157 39.848 39.000 -0.514 0.000 1.186 32 F HN 0.403 nan 8.300 nan 0.000 0.456 33 F N -0.093 119.777 119.950 -0.132 0.000 2.620 33 F HA 0.612 5.139 4.527 0.000 0.000 0.320 33 F C -1.471 174.147 175.800 -0.304 0.000 1.069 33 F CA -1.710 56.206 58.000 -0.140 0.000 0.953 33 F CB 1.819 40.799 39.000 -0.033 0.000 1.322 33 F HN 0.374 nan 8.300 nan 0.000 0.479 34 W N 1.347 122.753 121.300 0.176 0.000 2.647 34 W HA 0.594 5.254 4.660 0.000 0.000 0.328 34 W C -1.483 175.036 176.519 -0.000 0.000 1.018 34 W CA -0.506 56.906 57.345 0.111 0.000 1.245 34 W CB 1.277 30.722 29.460 -0.026 0.000 1.356 34 W HN 0.276 nan 8.180 nan 0.000 0.443 35 Y N 1.529 122.004 120.300 0.292 0.000 2.534 35 Y HA 0.641 5.191 4.550 0.000 0.000 0.329 35 Y C 0.208 176.097 175.900 -0.019 0.000 1.154 35 Y CA -1.426 56.740 58.100 0.111 0.000 1.192 35 Y CB 1.793 40.292 38.460 0.066 0.000 1.275 35 Y HN 0.225 nan 8.280 nan 0.000 0.491 36 R N 1.801 122.269 120.500 -0.053 0.000 2.502 36 R HA 0.356 4.696 4.340 0.000 0.000 0.300 36 R C -1.655 174.389 176.300 -0.426 0.000 0.984 36 R CA -0.655 55.154 56.100 -0.485 0.000 0.882 36 R CB 1.293 31.236 30.300 -0.596 0.000 1.180 36 R HN 0.821 nan 8.270 nan 0.000 0.444 37 Q N 3.935 123.456 119.800 -0.464 0.000 2.357 37 Q HA 0.260 4.600 4.340 0.000 0.000 0.266 37 Q C -1.616 174.231 176.000 -0.255 0.000 1.021 37 Q CA -0.713 54.918 55.803 -0.286 0.000 0.784 37 Q CB 1.021 29.652 28.738 -0.178 0.000 1.243 37 Q HN 0.542 nan 8.270 nan 0.000 0.465 38 Y N 1.318 121.568 120.300 -0.083 0.000 2.304 38 Y HA 0.144 4.694 4.550 0.000 0.000 0.328 38 Y C 0.770 176.649 175.900 -0.034 0.000 1.123 38 Y CA -0.248 57.821 58.100 -0.052 0.000 1.218 38 Y CB 1.623 40.065 38.460 -0.030 0.000 1.207 38 Y HN 0.552 nan 8.280 nan 0.000 0.495 39 S N 2.505 118.300 115.700 0.159 0.000 2.953 39 S HA 0.111 4.581 4.470 0.000 0.000 0.348 39 S C 1.275 175.913 174.600 0.064 0.000 1.215 39 S CA 1.106 59.356 58.200 0.083 0.000 1.019 39 S CB -0.603 62.642 63.200 0.075 0.000 0.726 39 S HN 1.323 nan 8.310 nan 0.000 0.503 40 G N 3.843 112.665 108.800 0.037 0.000 2.166 40 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 40 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 40 G C 0.029 174.945 174.900 0.026 0.000 0.986 40 G CA 0.957 46.071 45.100 0.025 0.000 0.683 40 G HN 0.769 nan 8.290 nan 0.000 0.527 41 K N -0.389 120.034 120.400 0.038 0.000 2.331 41 K HA 0.706 5.026 4.320 0.000 0.000 0.238 41 K C 0.456 177.061 176.600 0.008 0.000 1.058 41 K CA -0.175 56.137 56.287 0.042 0.000 0.871 41 K CB 1.431 33.991 32.500 0.101 0.000 1.292 41 K HN 0.356 nan 8.250 nan 0.000 0.470 42 S N 0.359 116.063 115.700 0.007 0.000 2.616 42 S HA 0.423 4.893 4.470 0.000 0.000 0.277 42 S C -2.616 171.964 174.600 -0.035 0.000 1.234 42 S CA -1.354 56.830 58.200 -0.026 0.000 1.028 42 S CB 0.892 64.084 63.200 -0.013 0.000 0.988 42 S HN 0.205 nan 8.310 nan 0.000 0.522 43 P HA 0.214 nan 4.420 nan 0.000 0.267 43 P C -0.745 176.608 177.300 0.089 0.000 1.205 43 P CA 0.031 63.090 63.100 -0.068 0.000 0.765 43 P CB 0.318 31.862 31.700 -0.260 0.000 0.828 44 E N 3.087 123.354 120.200 0.113 0.000 2.176 44 E HA 0.280 4.630 4.350 0.000 0.000 0.267 44 E C -0.957 175.701 176.600 0.096 0.000 0.893 44 E CA -1.063 55.406 56.400 0.115 0.000 0.761 44 E CB 0.928 30.648 29.700 0.033 0.000 1.133 44 E HN 0.249 nan 8.360 nan 0.000 0.409 45 L N 6.187 127.386 121.223 -0.039 0.000 2.455 45 L HA 0.125 4.465 4.340 0.000 0.000 0.272 45 L C 0.504 177.264 176.870 -0.184 0.000 1.174 45 L CA 0.832 55.394 54.840 -0.463 0.000 0.869 45 L CB 0.503 42.237 42.059 -0.542 0.000 1.130 45 L HN 0.728 nan 8.230 nan 0.000 0.474 46 I N 1.374 121.854 120.570 -0.150 0.000 4.592 46 I HA 0.389 4.559 4.170 0.000 0.000 0.329 46 I C -0.320 175.809 176.117 0.020 0.000 1.309 46 I CA -0.125 61.161 61.300 -0.024 0.000 1.243 46 I CB 0.556 38.498 38.000 -0.097 0.000 1.241 46 I HN 0.400 nan 8.210 nan 0.000 0.434 47 M N 1.449 121.078 119.600 0.048 0.000 2.365 47 M HA 0.464 4.944 4.480 0.000 0.000 0.287 47 M C -1.454 174.964 176.300 0.196 0.000 1.154 47 M CA -0.165 55.217 55.300 0.137 0.000 0.941 47 M CB 2.259 34.968 32.600 0.182 0.000 1.704 47 M HN -0.014 nan 8.290 nan 0.000 0.479 48 S N 3.990 119.747 115.700 0.096 0.000 2.557 48 S HA 0.858 5.328 4.470 0.000 0.000 0.291 48 S C -0.708 173.648 174.600 -0.407 0.000 1.116 48 S CA -0.654 57.515 58.200 -0.051 0.000 0.992 48 S CB 1.665 64.894 63.200 0.049 0.000 1.028 48 S HN 0.573 nan 8.310 nan 0.000 0.484 49 I N 2.180 122.440 120.570 -0.517 0.000 2.466 49 I HA 0.404 4.574 4.170 0.000 0.000 0.289 49 I C -1.088 174.854 176.117 -0.291 0.000 1.026 49 I CA -0.814 60.286 61.300 -0.334 0.000 1.078 49 I CB 1.423 39.395 38.000 -0.048 0.000 1.249 49 I HN 0.621 nan 8.210 nan 0.000 0.429 50 Y N 2.259 122.603 120.300 0.073 0.000 2.588 50 Y HA 0.382 4.933 4.550 0.000 0.000 0.247 50 Y C 0.508 176.472 175.900 0.107 0.000 1.157 50 Y CA -0.510 57.627 58.100 0.061 0.000 1.215 50 Y CB 0.527 38.991 38.460 0.007 0.000 1.245 50 Y HN 0.441 nan 8.280 nan 0.000 0.534 51 S N -0.338 115.483 115.700 0.203 0.000 2.618 51 S HA 0.271 4.742 4.470 0.000 0.000 0.277 51 S C -1.111 173.536 174.600 0.079 0.000 1.138 51 S CA -1.030 57.255 58.200 0.141 0.000 0.844 51 S CB 1.648 64.915 63.200 0.112 0.000 1.127 51 S HN 0.053 nan 8.310 nan 0.000 0.474 52 N N 1.019 119.756 118.700 0.062 0.000 2.470 52 N HA 0.620 5.360 4.740 0.000 0.000 0.268 52 N C 0.279 175.805 175.510 0.026 0.000 1.136 52 N CA 1.217 54.283 53.050 0.028 0.000 0.961 52 N CB 0.583 39.090 38.487 0.032 0.000 1.067 52 N HN 0.996 nan 8.380 nan 0.000 0.468 53 G N 2.215 111.026 108.800 0.017 0.000 2.339 53 G HA2 0.005 3.965 3.960 0.000 0.000 0.275 53 G HA3 0.005 3.965 3.960 0.000 0.000 0.275 53 G C -2.044 172.869 174.900 0.021 0.000 1.323 53 G CA -0.792 44.321 45.100 0.021 0.000 0.927 53 G HN 0.476 nan 8.290 nan 0.000 0.486 54 D N 0.534 120.947 120.400 0.022 0.000 2.256 54 D HA 0.639 5.279 4.640 0.000 0.000 0.246 54 D C -0.078 176.234 176.300 0.020 0.000 1.042 54 D CA -0.235 53.778 54.000 0.021 0.000 0.841 54 D CB 2.192 43.004 40.800 0.020 0.000 1.223 54 D HN 0.605 nan 8.370 nan 0.000 0.470 55 K N 1.025 121.437 120.400 0.021 0.000 2.375 55 K HA 0.542 4.862 4.320 0.000 0.000 0.249 55 K C -1.343 175.276 176.600 0.032 0.000 0.942 55 K CA -0.689 55.613 56.287 0.024 0.000 0.806 55 K CB 2.238 34.749 32.500 0.020 0.000 1.227 55 K HN 0.466 nan 8.250 nan 0.000 0.430 56 E N 2.180 122.401 120.200 0.034 0.000 2.292 56 E HA 0.295 4.645 4.350 0.000 0.000 0.272 56 E C -1.956 174.669 176.600 0.042 0.000 0.881 56 E CA -0.601 55.822 56.400 0.039 0.000 0.754 56 E CB 1.798 31.509 29.700 0.018 0.000 1.201 56 E HN 0.508 nan 8.360 nan 0.000 0.425 57 D N 2.798 123.232 120.400 0.057 0.000 2.616 57 D HA 0.472 5.112 4.640 0.000 0.000 0.238 57 D C -0.317 175.932 176.300 -0.086 0.000 1.354 57 D CA 0.951 54.970 54.000 0.033 0.000 0.970 57 D CB 1.580 42.447 40.800 0.113 0.000 1.369 57 D HN 0.824 nan 8.370 nan 0.000 0.585 62 F N 0.812 120.725 119.950 -0.061 0.000 2.378 62 F HA 0.581 5.108 4.527 0.000 0.000 0.325 62 F C 0.640 176.382 175.800 -0.096 0.000 1.097 62 F CA -0.576 57.361 58.000 -0.105 0.000 1.079 62 F CB 1.395 40.333 39.000 -0.104 0.000 1.240 62 F HN -0.311 nan 8.300 nan 0.000 0.519 63 T N 1.170 115.776 114.554 0.086 0.000 3.335 63 T HA 0.632 4.982 4.350 0.000 0.000 0.321 63 T C -0.848 173.824 174.700 -0.047 0.000 0.960 63 T CA -0.669 61.440 62.100 0.016 0.000 1.034 63 T CB 1.132 69.999 68.868 -0.003 0.000 1.040 63 T HN 0.799 nan 8.240 nan 0.000 0.454 64 A N 3.427 126.233 122.820 -0.023 0.000 2.305 64 A HA 0.804 5.124 4.320 0.000 0.000 0.322 64 A C -0.262 177.332 177.584 0.016 0.000 1.187 64 A CA -0.649 51.372 52.037 -0.025 0.000 0.825 64 A CB 0.970 19.997 19.000 0.045 0.000 1.164 64 A HN 0.724 nan 8.150 nan 0.000 0.498 65 Q N 0.180 119.997 119.800 0.028 0.000 2.377 65 Q HA 0.619 4.959 4.340 0.000 0.000 0.271 65 Q C -1.774 174.242 176.000 0.027 0.000 1.077 65 Q CA -0.841 54.987 55.803 0.042 0.000 0.820 65 Q CB 2.621 31.409 28.738 0.082 0.000 1.347 65 Q HN 0.620 nan 8.270 nan 0.000 0.444 66 L N 2.472 123.696 121.223 0.001 0.000 2.409 66 L HA 0.511 4.851 4.340 0.000 0.000 0.272 66 L C -1.633 175.227 176.870 -0.016 0.000 0.980 66 L CA -0.232 54.558 54.840 -0.083 0.000 0.826 66 L CB 1.815 43.758 42.059 -0.194 0.000 1.268 66 L HN 0.536 nan 8.230 nan 0.000 0.407 67 N N 4.172 122.886 118.700 0.023 0.000 2.746 67 N HA 0.261 5.001 4.740 0.000 0.000 0.250 67 N C 0.264 175.775 175.510 0.003 0.000 1.146 67 N CA -0.242 52.831 53.050 0.038 0.000 0.828 67 N CB 0.958 39.498 38.487 0.088 0.000 1.158 67 N HN 0.707 nan 8.380 nan 0.000 0.519 68 K N 1.027 121.427 120.400 -0.001 0.000 2.147 68 K HA -0.081 4.239 4.320 0.000 0.000 0.205 68 K C 1.561 178.165 176.600 0.005 0.000 1.049 68 K CA 1.325 57.640 56.287 0.047 0.000 0.936 68 K CB 0.146 32.699 32.500 0.089 0.000 0.722 68 K HN 0.517 nan 8.250 nan 0.000 0.446 69 A N 0.737 123.552 122.820 -0.008 0.000 1.933 69 A HA -0.118 4.202 4.320 0.000 0.000 0.218 69 A C 2.109 179.656 177.584 -0.061 0.000 1.175 69 A CA 1.763 53.785 52.037 -0.024 0.000 0.628 69 A CB -0.220 18.767 19.000 -0.021 0.000 0.814 69 A HN 0.147 nan 8.150 nan 0.000 0.444 70 S N -1.287 114.367 115.700 -0.077 0.000 2.540 70 S HA 0.152 4.622 4.470 0.000 0.000 0.218 70 S C -0.095 174.403 174.600 -0.170 0.000 0.977 70 S CA 0.007 58.143 58.200 -0.107 0.000 0.918 70 S CB -0.077 63.052 63.200 -0.118 0.000 0.806 70 S HN 0.594 nan 8.310 nan 0.000 0.496 71 Q N 0.242 119.887 119.800 -0.259 0.000 2.453 71 Q HA -0.229 4.111 4.340 0.000 0.000 0.350 71 Q C -0.913 174.778 176.000 -0.515 0.000 1.447 71 Q CA 0.578 55.913 55.803 -0.779 0.000 0.968 71 Q CB -1.610 26.473 28.738 -1.091 0.000 1.175 71 Q HN 0.688 nan 8.270 nan 0.000 0.354 72 Y N -0.857 119.290 120.300 -0.255 0.000 2.492 72 Y HA 0.650 5.200 4.550 0.000 0.000 0.346 72 Y C -1.108 174.802 175.900 0.016 0.000 0.997 72 Y CA -0.931 57.125 58.100 -0.074 0.000 1.025 72 Y CB 1.651 40.069 38.460 -0.069 0.000 1.263 72 Y HN -0.021 nan 8.280 nan 0.000 0.454 73 V N 3.794 123.472 119.914 -0.393 0.000 2.823 73 V HA 0.718 4.838 4.120 0.000 0.000 0.312 73 V C -0.591 175.332 176.094 -0.285 0.000 1.072 73 V CA -0.722 61.438 62.300 -0.233 0.000 0.937 73 V CB 1.713 33.497 31.823 -0.065 0.000 1.013 73 V HN 0.850 nan 8.190 nan 0.000 0.430 74 S N 1.983 117.669 115.700 -0.022 0.000 2.667 74 S HA 0.941 5.411 4.470 0.000 0.000 0.292 74 S C -1.473 172.995 174.600 -0.219 0.000 1.126 74 S CA -0.557 57.596 58.200 -0.079 0.000 0.881 74 S CB 1.990 65.131 63.200 -0.099 0.000 1.132 74 S HN 0.704 nan 8.310 nan 0.000 0.492 75 L N 2.185 123.093 121.223 -0.525 0.000 2.710 75 L HA 0.543 4.883 4.340 0.000 0.000 0.262 75 L C -2.160 174.419 176.870 -0.485 0.000 0.940 75 L CA -0.232 54.131 54.840 -0.794 0.000 0.944 75 L CB 1.297 42.304 42.059 -1.754 0.000 1.348 75 L HN 0.496 nan 8.230 nan 0.000 0.425 76 L N 6.260 127.315 121.223 -0.279 0.000 2.325 76 L HA 0.543 4.883 4.340 0.000 0.000 0.281 76 L C -0.520 176.300 176.870 -0.085 0.000 1.004 76 L CA -0.366 54.377 54.840 -0.163 0.000 0.823 76 L CB 1.906 43.913 42.059 -0.086 0.000 1.236 76 L HN 0.615 nan 8.230 nan 0.000 0.415 77 I N 4.325 124.845 120.570 -0.083 0.000 2.306 77 I HA 0.320 4.490 4.170 0.000 0.000 0.288 77 I C 0.426 176.535 176.117 -0.013 0.000 1.036 77 I CA -0.546 60.767 61.300 0.021 0.000 1.221 77 I CB 0.857 38.861 38.000 0.006 0.000 1.385 77 I HN 0.466 nan 8.210 nan 0.000 0.472 78 R N 3.779 124.268 120.500 -0.018 0.000 2.531 78 R HA 0.171 4.511 4.340 0.000 0.000 0.273 78 R C -0.058 176.221 176.300 -0.035 0.000 1.070 78 R CA -0.681 55.400 56.100 -0.032 0.000 1.112 78 R CB 0.348 30.623 30.300 -0.041 0.000 1.049 78 R HN 0.571 nan 8.270 nan 0.000 0.508 79 D N 1.057 121.440 120.400 -0.027 0.000 3.038 79 D HA -0.155 4.485 4.640 0.000 0.000 0.229 79 D C -1.021 175.271 176.300 -0.014 0.000 1.182 79 D CA 0.453 54.439 54.000 -0.023 0.000 0.852 79 D CB -0.579 40.201 40.800 -0.034 0.000 0.932 79 D HN 0.482 nan 8.370 nan 0.000 0.406 80 S N 1.732 117.431 115.700 -0.001 0.000 2.579 80 S HA 0.342 4.812 4.470 0.000 0.000 0.275 80 S C 0.444 175.058 174.600 0.023 0.000 1.345 80 S CA -0.303 57.908 58.200 0.018 0.000 1.031 80 S CB 1.175 64.386 63.200 0.019 0.000 0.892 80 S HN 0.406 nan 8.310 nan 0.000 0.529 81 Q N 1.097 120.924 119.800 0.045 0.000 2.389 81 Q HA 0.299 4.639 4.340 0.000 0.000 0.277 81 Q C -2.048 173.991 176.000 0.064 0.000 1.082 81 Q CA -2.177 53.651 55.803 0.042 0.000 0.810 81 Q CB 1.698 30.461 28.738 0.042 0.000 1.374 81 Q HN 0.270 nan 8.270 nan 0.000 0.422 82 P HA -0.224 nan 4.420 nan 0.000 0.219 82 P C 1.144 178.499 177.300 0.091 0.000 1.146 82 P CA 1.558 64.691 63.100 0.056 0.000 0.808 82 P CB 0.098 31.808 31.700 0.017 0.000 0.779 83 S N -0.964 114.785 115.700 0.082 0.000 2.465 83 S HA -0.158 4.312 4.470 0.000 0.000 0.241 83 S C 1.549 176.314 174.600 0.276 0.000 1.000 83 S CA 1.180 59.443 58.200 0.104 0.000 0.964 83 S CB -1.092 62.147 63.200 0.065 0.000 0.763 83 S HN 0.088 nan 8.310 nan 0.000 0.512 84 D N 1.687 122.241 120.400 0.257 0.000 2.347 84 D HA 0.121 4.761 4.640 0.000 0.000 0.215 84 D C 0.014 176.536 176.300 0.370 0.000 0.976 84 D CA 0.269 54.472 54.000 0.339 0.000 0.884 84 D CB -0.091 40.864 40.800 0.259 0.000 0.915 84 D HN 0.355 nan 8.370 nan 0.000 0.526 85 S N 0.662 116.543 115.700 0.302 0.000 2.546 85 S HA 0.390 4.860 4.470 0.000 0.000 0.290 85 S C 0.390 175.180 174.600 0.316 0.000 1.262 85 S CA -0.085 58.273 58.200 0.263 0.000 1.083 85 S CB 0.927 64.236 63.200 0.182 0.000 0.859 85 S HN 0.373 nan 8.310 nan 0.000 0.495 86 A N 2.629 125.581 122.820 0.219 0.000 2.361 86 A HA 0.669 4.989 4.320 0.000 0.000 0.297 86 A C -0.480 177.127 177.584 0.039 0.000 1.036 86 A CA -0.607 51.458 52.037 0.047 0.000 0.589 86 A CB 0.500 19.284 19.000 -0.359 0.000 1.418 86 A HN 0.642 nan 8.150 nan 0.000 0.539 87 T N -0.122 114.376 114.554 -0.093 0.000 2.797 87 T HA 0.664 5.014 4.350 0.000 0.000 0.279 87 T C -1.661 172.975 174.700 -0.107 0.000 0.991 87 T CA -0.131 61.983 62.100 0.023 0.000 0.979 87 T CB 0.189 69.069 68.868 0.021 0.000 0.943 87 T HN 0.573 nan 8.240 nan 0.000 0.444 88 Y N 4.658 124.992 120.300 0.057 0.000 2.335 88 Y HA 0.559 5.109 4.550 0.000 0.000 0.339 88 Y C -0.173 175.866 175.900 0.231 0.000 0.987 88 Y CA -1.311 56.872 58.100 0.138 0.000 1.140 88 Y CB 0.954 39.501 38.460 0.144 0.000 1.173 88 Y HN 0.423 nan 8.280 nan 0.000 0.486 89 L N 3.730 125.136 121.223 0.306 0.000 2.289 89 L HA 0.363 4.703 4.340 0.000 0.000 0.285 89 L C -0.109 176.907 176.870 0.242 0.000 1.049 89 L CA -0.721 54.260 54.840 0.235 0.000 0.804 89 L CB 1.134 43.229 42.059 0.060 0.000 1.195 89 L HN 0.761 nan 8.230 nan 0.000 0.428 90 c N 3.769 122.384 118.600 0.025 0.000 2.319 90 c HA 0.910 5.480 4.570 0.000 0.000 0.335 90 c C 0.210 174.250 174.090 -0.083 0.000 1.274 90 c CA -0.479 55.618 56.329 -0.386 0.000 1.806 90 c CB -0.284 41.914 42.510 -0.521 0.000 2.329 90 c HN 0.941 nan 8.230 nan 0.000 0.524 91 A N 4.962 127.718 122.820 -0.106 0.000 2.401 91 A HA 0.909 5.229 4.320 0.000 0.000 0.310 91 A C -1.285 176.193 177.584 -0.177 0.000 1.075 91 A CA -0.434 51.503 52.037 -0.167 0.000 0.746 91 A CB 1.583 20.489 19.000 -0.157 0.000 1.277 91 A HN 1.008 nan 8.150 nan 0.000 0.425 92 V N 0.677 120.438 119.914 -0.255 0.000 2.932 92 V HA 0.826 4.946 4.120 0.000 0.000 0.307 92 V C 0.059 175.963 176.094 -0.317 0.000 1.147 92 V CA 0.176 62.270 62.300 -0.343 0.000 0.951 92 V CB 2.141 33.773 31.823 -0.320 0.000 1.031 92 V HN 1.495 nan 8.190 nan 0.000 0.426 99 D N 0.394 120.761 120.400 -0.056 0.000 2.752 99 D HA 0.491 5.131 4.640 0.000 0.000 0.313 99 D C 0.634 176.925 176.300 -0.015 0.000 1.225 99 D CA -0.218 53.751 54.000 -0.050 0.000 0.976 99 D CB 1.297 42.073 40.800 -0.041 0.000 1.443 99 D HN -0.021 nan 8.370 nan 0.000 0.515 100 S N -1.067 114.602 115.700 -0.051 0.000 2.383 100 S HA -0.108 4.362 4.470 0.000 0.000 0.229 100 S C 0.698 175.421 174.600 0.206 0.000 1.030 100 S CA 1.108 59.298 58.200 -0.016 0.000 1.002 100 S CB -0.249 62.834 63.200 -0.195 0.000 0.829 100 S HN 0.470 nan 8.310 nan 0.000 0.467 101 W N 1.820 123.098 121.300 -0.036 0.000 3.239 101 W HA 0.477 5.138 4.660 0.000 0.000 0.348 101 W C 1.020 177.518 176.519 -0.036 0.000 1.183 101 W CA -1.255 56.071 57.345 -0.032 0.000 1.819 101 W CB -1.120 28.324 29.460 -0.026 0.000 1.091 101 W HN 0.119 nan 8.180 nan 0.000 0.629 102 G N 1.118 110.011 108.800 0.154 0.000 2.537 102 G HA2 0.324 4.284 3.960 0.000 0.000 0.273 102 G HA3 0.324 4.284 3.960 0.000 0.000 0.273 102 G C -0.120 174.794 174.900 0.024 0.000 1.189 102 G CA -0.575 44.563 45.100 0.064 0.000 0.881 102 G HN -0.135 nan 8.290 nan 0.000 0.535 103 K N 0.061 120.455 120.400 -0.009 0.000 2.185 103 K HA 0.231 4.551 4.320 0.000 0.000 0.271 103 K C -0.347 176.201 176.600 -0.087 0.000 1.013 103 K CA -0.691 55.574 56.287 -0.036 0.000 0.943 103 K CB 1.224 33.705 32.500 -0.033 0.000 0.998 103 K HN 0.098 nan 8.250 nan 0.000 0.468 104 L N 3.571 124.715 121.223 -0.130 0.000 2.319 104 L HA 0.093 4.433 4.340 0.000 0.000 0.280 104 L C -0.264 176.371 176.870 -0.393 0.000 1.099 104 L CA 0.496 55.164 54.840 -0.287 0.000 0.828 104 L CB 0.916 42.756 42.059 -0.365 0.000 1.150 104 L HN 0.593 nan 8.230 nan 0.000 0.442 105 Q N 5.627 125.174 119.800 -0.421 0.000 2.357 105 Q HA 0.372 4.712 4.340 0.000 0.000 0.266 105 Q C -1.112 174.661 176.000 -0.377 0.000 1.021 105 Q CA -0.392 55.231 55.803 -0.301 0.000 0.784 105 Q CB 1.705 30.361 28.738 -0.138 0.000 1.243 105 Q HN 0.345 nan 8.270 nan 0.000 0.465 106 F N 0.022 119.940 119.950 -0.053 0.000 2.399 106 F HA 0.577 5.104 4.527 0.000 0.000 0.328 106 F C 1.296 177.072 175.800 -0.040 0.000 1.084 106 F CA -0.637 57.324 58.000 -0.066 0.000 1.053 106 F CB 0.938 39.877 39.000 -0.102 0.000 1.209 106 F HN 0.464 nan 8.300 nan 0.000 0.502 107 G N -0.051 108.847 108.800 0.163 0.000 2.547 107 G HA2 0.437 4.397 3.960 0.000 0.000 0.291 107 G HA3 0.437 4.397 3.960 0.000 0.000 0.291 107 G C 0.669 175.633 174.900 0.106 0.000 1.211 107 G CA -0.338 44.825 45.100 0.103 0.000 0.950 107 G HN 0.889 nan 8.290 nan 0.000 0.504 108 A N -1.032 121.836 122.820 0.079 0.000 2.131 108 A HA 0.425 4.745 4.320 0.000 0.000 0.220 108 A C 1.647 179.268 177.584 0.061 0.000 1.158 108 A CA 1.792 53.865 52.037 0.060 0.000 0.665 108 A CB -1.075 17.957 19.000 0.053 0.000 0.795 108 A HN 2.634 nan 8.150 nan 0.000 0.460 109 G N -2.649 106.207 108.800 0.094 0.000 2.712 109 G HA2 0.193 4.153 3.960 0.000 0.000 0.686 109 G HA3 0.193 4.153 3.960 0.000 0.000 0.686 109 G C -0.210 174.770 174.900 0.134 0.000 1.321 109 G CA -0.002 45.172 45.100 0.123 0.000 0.813 109 G HN 1.446 nan 8.290 nan 0.000 0.599 110 T N 0.235 114.900 114.554 0.185 0.000 2.881 110 T HA 0.591 4.941 4.350 0.000 0.000 0.291 110 T C 0.085 174.897 174.700 0.186 0.000 0.990 110 T CA 0.146 62.343 62.100 0.162 0.000 0.976 110 T CB 1.372 70.334 68.868 0.158 0.000 0.970 110 T HN 0.881 nan 8.240 nan 0.000 0.438 111 Q N 3.070 122.952 119.800 0.138 0.000 2.394 111 Q HA 0.558 4.898 4.340 0.000 0.000 0.248 111 Q C -1.212 174.880 176.000 0.152 0.000 0.992 111 Q CA -0.441 55.448 55.803 0.143 0.000 0.888 111 Q CB 0.837 29.634 28.738 0.100 0.000 1.257 111 Q HN 0.595 nan 8.270 nan 0.000 0.462 112 V N 4.039 124.061 119.914 0.181 0.000 2.509 112 V HA 0.200 4.320 4.120 0.000 0.000 0.289 112 V C -0.647 175.531 176.094 0.140 0.000 1.026 112 V CA -0.879 61.509 62.300 0.147 0.000 0.872 112 V CB 1.458 33.375 31.823 0.158 0.000 1.017 112 V HN 0.650 nan 8.190 nan 0.000 0.436 113 V N 3.104 123.079 119.914 0.102 0.000 2.322 113 V HA 0.511 4.631 4.120 0.000 0.000 0.258 113 V C 0.062 176.203 176.094 0.078 0.000 1.074 113 V CA -0.532 61.824 62.300 0.094 0.000 0.909 113 V CB 1.005 32.877 31.823 0.082 0.000 1.090 113 V HN 0.459 nan 8.190 nan 0.000 0.486 114 V N 5.346 125.311 119.914 0.085 0.000 2.405 114 V HA 0.187 4.307 4.120 0.000 0.000 0.264 114 V C 0.995 177.116 176.094 0.045 0.000 1.048 114 V CA 0.372 62.710 62.300 0.064 0.000 0.966 114 V CB 0.894 32.762 31.823 0.075 0.000 1.015 114 V HN 1.002 nan 8.190 nan 0.000 0.477 115 T N 9.570 124.145 114.554 0.035 0.000 2.814 115 T HA 0.245 4.595 4.350 0.000 0.000 0.297 115 T C -2.100 172.600 174.700 0.001 0.000 0.956 115 T CA -0.654 61.459 62.100 0.022 0.000 1.123 115 T CB 1.071 69.956 68.868 0.029 0.000 0.902 115 T HN 0.518 nan 8.240 nan 0.000 0.528 116 P HA 0.279 nan 4.420 nan 0.000 0.276 116 P C -0.789 176.482 177.300 -0.049 0.000 1.244 116 P CA -0.557 62.515 63.100 -0.047 0.000 0.801 116 P CB 0.793 32.440 31.700 -0.088 0.000 1.006 117 D N 1.338 121.709 120.400 -0.047 0.000 2.522 117 D HA 0.213 4.853 4.640 0.000 0.000 0.218 117 D C 0.182 176.450 176.300 -0.052 0.000 1.149 117 D CA -0.121 53.857 54.000 -0.036 0.000 0.981 117 D CB -0.867 39.920 40.800 -0.022 0.000 1.041 117 D HN 0.288 nan 8.370 nan 0.000 0.518 118 I N -0.554 119.977 120.570 -0.065 0.000 2.416 118 I HA 0.151 4.321 4.170 0.000 0.000 0.288 118 I C 0.850 176.950 176.117 -0.028 0.000 1.051 118 I CA -0.446 60.806 61.300 -0.079 0.000 1.375 118 I CB 1.151 39.078 38.000 -0.123 0.000 1.407 118 I HN 0.061 nan 8.210 nan 0.000 0.516 119 Q N 5.479 125.277 119.800 -0.003 0.000 1.909 119 Q HA 0.040 4.381 4.340 0.000 0.000 0.209 119 Q C 0.208 176.226 176.000 0.030 0.000 0.974 119 Q CA 1.437 57.253 55.803 0.022 0.000 0.851 119 Q CB -0.352 28.412 28.738 0.044 0.000 0.904 119 Q HN 0.807 nan 8.270 nan 0.000 0.445 120 N N 2.573 121.305 118.700 0.053 0.000 3.298 120 N HA 0.217 4.957 4.740 0.000 0.000 0.292 120 N C -2.582 172.960 175.510 0.053 0.000 1.271 120 N CA -0.922 52.158 53.050 0.050 0.000 1.184 120 N CB 0.367 38.884 38.487 0.050 0.000 1.452 120 N HN 0.090 nan 8.380 nan 0.000 0.534 121 P HA -0.036 nan 4.420 nan 0.000 0.263 121 P C -0.699 176.619 177.300 0.031 0.000 1.175 121 P CA 0.405 63.514 63.100 0.015 0.000 0.761 121 P CB 0.528 32.240 31.700 0.019 0.000 0.794 122 D N 3.333 123.744 120.400 0.019 0.000 2.749 122 D HA 0.221 4.861 4.640 0.000 0.000 0.338 122 D C -2.417 173.885 176.300 0.004 0.000 1.236 122 D CA -1.406 52.609 54.000 0.026 0.000 0.845 122 D CB -0.207 40.612 40.800 0.032 0.000 1.080 122 D HN 0.157 nan 8.370 nan 0.000 0.497 123 P HA 0.242 nan 4.420 nan 0.000 0.264 123 P C -0.714 176.572 177.300 -0.024 0.000 1.173 123 P CA 0.198 63.319 63.100 0.034 0.000 0.761 123 P CB 0.818 32.590 31.700 0.119 0.000 0.794 124 A N 1.773 124.513 122.820 -0.133 0.000 2.583 124 A HA 0.537 4.857 4.320 0.000 0.000 0.292 124 A C -1.703 175.561 177.584 -0.534 0.000 1.045 124 A CA -0.457 51.344 52.037 -0.393 0.000 0.672 124 A CB 0.973 19.562 19.000 -0.685 0.000 1.283 124 A HN 0.219 nan 8.150 nan 0.000 0.419 125 V N 2.068 121.520 119.914 -0.769 0.000 2.385 125 V HA 0.360 4.480 4.120 0.000 0.000 0.277 125 V C -1.412 174.448 176.094 -0.390 0.000 1.012 125 V CA -0.219 61.718 62.300 -0.605 0.000 0.832 125 V CB 0.233 31.533 31.823 -0.872 0.000 1.028 125 V HN 0.705 nan 8.190 nan 0.000 0.436 126 Y N 2.281 122.610 120.300 0.049 0.000 2.323 126 Y HA 0.543 5.093 4.550 0.000 0.000 0.331 126 Y C 0.524 176.498 175.900 0.124 0.000 1.092 126 Y CA -0.448 57.712 58.100 0.100 0.000 1.150 126 Y CB 1.338 39.842 38.460 0.073 0.000 1.200 126 Y HN 0.528 nan 8.280 nan 0.000 0.472 127 Q N 4.077 124.052 119.800 0.291 0.000 2.303 127 Q HA 0.469 4.809 4.340 0.000 0.000 0.257 127 Q C -1.297 174.827 176.000 0.207 0.000 0.941 127 Q CA -0.386 55.558 55.803 0.236 0.000 0.931 127 Q CB 0.726 29.585 28.738 0.202 0.000 1.215 127 Q HN 0.719 nan 8.270 nan 0.000 0.437 128 L N 2.038 123.377 121.223 0.193 0.000 2.544 128 L HA 0.867 5.207 4.340 0.000 0.000 0.256 128 L C 0.300 177.244 176.870 0.124 0.000 1.097 128 L CA -0.831 54.094 54.840 0.142 0.000 0.812 128 L CB 0.974 43.110 42.059 0.129 0.000 1.440 128 L HN 0.703 nan 8.230 nan 0.000 0.496 129 R N -0.014 120.539 120.500 0.088 0.000 2.739 129 R HA 0.684 5.024 4.340 0.000 0.000 0.271 129 R C -1.721 174.608 176.300 0.049 0.000 1.010 129 R CA -0.709 55.436 56.100 0.075 0.000 0.897 129 R CB 1.493 31.835 30.300 0.070 0.000 1.236 129 R HN 0.723 nan 8.270 nan 0.000 0.466 130 D N -0.852 119.574 120.400 0.043 0.000 2.664 130 D HA 0.640 5.280 4.640 0.000 0.000 0.292 130 D C -1.022 175.293 176.300 0.024 0.000 1.214 130 D CA 0.633 54.647 54.000 0.023 0.000 0.932 130 D CB 2.307 43.112 40.800 0.008 0.000 1.420 130 D HN 0.868 nan 8.370 nan 0.000 0.471 131 S N -1.117 114.592 115.700 0.014 0.000 2.536 131 S HA 0.563 5.033 4.470 0.000 0.000 0.287 131 S C 0.736 175.341 174.600 0.009 0.000 1.101 131 S CA 0.431 58.640 58.200 0.015 0.000 0.950 131 S CB 1.577 64.785 63.200 0.013 0.000 1.056 131 S HN 1.021 nan 8.310 nan 0.000 0.481 132 K N 0.550 120.958 120.400 0.013 0.000 2.945 132 K HA -0.352 3.968 4.320 0.000 0.000 0.277 132 K C 1.953 178.554 176.600 0.002 0.000 1.036 132 K CA 3.457 59.750 56.287 0.009 0.000 0.839 132 K CB -2.767 29.738 32.500 0.008 0.000 1.268 132 K HN 1.804 nan 8.250 nan 0.000 0.426 133 S N -1.239 114.458 115.700 -0.004 0.000 2.402 133 S HA 0.380 4.850 4.470 0.000 0.000 0.233 133 S C 1.464 176.053 174.600 -0.018 0.000 1.030 133 S CA 2.547 60.737 58.200 -0.017 0.000 1.003 133 S CB -0.436 62.748 63.200 -0.028 0.000 0.813 133 S HN 2.604 nan 8.310 nan 0.000 0.477 134 S N -2.742 112.954 115.700 -0.007 0.000 2.516 134 S HA 0.490 4.960 4.470 0.000 0.000 0.282 134 S C 0.701 175.311 174.600 0.017 0.000 0.834 134 S CA 0.648 58.849 58.200 0.002 0.000 1.249 134 S CB -1.317 61.877 63.200 -0.010 0.000 1.554 134 S HN 1.680 nan 8.310 nan 0.000 0.438 135 D N -0.539 119.882 120.400 0.035 0.000 1.733 135 D HA 0.193 4.833 4.640 0.000 0.000 0.626 135 D C 1.317 177.668 176.300 0.085 0.000 0.604 135 D CA 4.903 58.942 54.000 0.065 0.000 1.702 135 D CB -1.811 39.042 40.800 0.090 0.000 0.225 135 D HN 2.380 nan 8.370 nan 0.000 0.193 136 K N -0.707 119.760 120.400 0.111 0.000 2.090 136 K HA 0.777 5.097 4.320 0.000 0.000 0.250 136 K C 0.817 177.495 176.600 0.130 0.000 1.004 136 K CA 0.779 57.155 56.287 0.149 0.000 0.919 136 K CB 0.581 33.234 32.500 0.255 0.000 1.045 136 K HN 1.669 nan 8.250 nan 0.000 0.471 137 S N -0.455 115.360 115.700 0.191 0.000 2.694 137 S HA 0.786 5.256 4.470 0.000 0.000 0.278 137 S C -0.134 174.624 174.600 0.263 0.000 1.152 137 S CA -0.402 57.916 58.200 0.197 0.000 1.010 137 S CB 0.834 64.170 63.200 0.226 0.000 1.104 137 S HN 0.937 nan 8.310 nan 0.000 0.547 138 V N -0.013 120.063 119.914 0.269 0.000 2.808 138 V HA 0.392 4.512 4.120 0.000 0.000 0.308 138 V C -0.959 175.347 176.094 0.354 0.000 1.099 138 V CA -0.839 61.659 62.300 0.330 0.000 0.920 138 V CB 1.155 33.110 31.823 0.220 0.000 1.014 138 V HN 0.995 nan 8.190 nan 0.000 0.425 139 c N 5.168 124.037 118.600 0.449 0.000 2.295 139 c HA 0.694 5.264 4.570 0.000 0.000 0.331 139 c C -0.001 174.309 174.090 0.367 0.000 1.280 139 c CA -0.515 56.053 56.329 0.399 0.000 1.746 139 c CB 0.529 43.324 42.510 0.474 0.000 2.328 139 c HN 0.733 nan 8.230 nan 0.000 0.521 140 L N 4.489 125.872 121.223 0.267 0.000 2.287 140 L HA 0.630 4.970 4.340 0.000 0.000 0.287 140 L C -0.881 176.070 176.870 0.134 0.000 1.022 140 L CA -0.127 54.856 54.840 0.239 0.000 0.814 140 L CB 0.506 42.712 42.059 0.245 0.000 1.217 140 L HN 0.612 nan 8.230 nan 0.000 0.420 141 F N 5.127 125.024 119.950 -0.089 0.000 2.332 141 F HA 0.661 5.188 4.527 0.000 0.000 0.368 141 F C -0.158 175.698 175.800 0.093 0.000 1.110 141 F CA -0.198 57.642 58.000 -0.267 0.000 1.087 141 F CB 0.900 39.456 39.000 -0.739 0.000 1.235 141 F HN 0.626 nan 8.300 nan 0.000 0.470 142 T N 3.350 117.773 114.554 -0.218 0.000 2.887 142 T HA 0.373 4.723 4.350 0.000 0.000 0.292 142 T C -0.989 173.494 174.700 -0.361 0.000 1.087 142 T CA -0.435 61.505 62.100 -0.266 0.000 1.009 142 T CB 0.936 69.769 68.868 -0.058 0.000 1.203 142 T HN 0.536 nan 8.240 nan 0.000 0.518 143 D N 0.955 121.072 120.400 -0.472 0.000 2.723 143 D HA -0.139 4.501 4.640 0.000 0.000 0.236 143 D C -0.190 175.905 176.300 -0.341 0.000 1.138 143 D CA 1.111 54.885 54.000 -0.377 0.000 0.676 143 D CB -1.991 38.745 40.800 -0.108 0.000 1.069 143 D HN 0.452 nan 8.370 nan 0.000 0.430 144 F N -1.137 118.610 119.950 -0.337 0.000 2.461 144 F HA 0.651 5.178 4.527 0.000 0.000 0.337 144 F C 0.673 176.392 175.800 -0.135 0.000 1.079 144 F CA -1.495 56.357 58.000 -0.246 0.000 1.032 144 F CB 0.628 39.404 39.000 -0.373 0.000 1.327 144 F HN -0.293 nan 8.300 nan 0.000 0.491 145 D N 0.067 120.601 120.400 0.225 0.000 2.225 145 D HA 0.174 4.814 4.640 0.000 0.000 0.248 145 D C 0.920 177.341 176.300 0.202 0.000 1.096 145 D CA 0.072 54.146 54.000 0.124 0.000 0.863 145 D CB 1.825 42.685 40.800 0.100 0.000 1.156 145 D HN 0.632 nan 8.370 nan 0.000 0.450 146 S N 2.619 118.371 115.700 0.086 0.000 2.434 146 S HA -0.303 4.167 4.470 0.000 0.000 0.243 146 S C 1.672 176.356 174.600 0.140 0.000 1.045 146 S CA 1.573 59.834 58.200 0.101 0.000 1.019 146 S CB -0.056 63.163 63.200 0.032 0.000 0.811 146 S HN 0.607 nan 8.310 nan 0.000 0.485 147 Q N 0.257 120.131 119.800 0.123 0.000 2.083 147 Q HA 0.003 4.343 4.340 0.000 0.000 0.198 147 Q C 0.662 176.735 176.000 0.122 0.000 0.969 147 Q CA 0.794 56.660 55.803 0.104 0.000 0.838 147 Q CB -0.589 28.199 28.738 0.083 0.000 0.900 147 Q HN 0.274 nan 8.270 nan 0.000 0.436 148 T N 2.994 117.645 114.554 0.161 0.000 2.695 148 T HA 0.000 4.350 4.350 0.000 0.000 0.264 148 T C 0.046 174.801 174.700 0.093 0.000 0.993 148 T CA -0.062 62.114 62.100 0.125 0.000 1.248 148 T CB -0.277 68.674 68.868 0.139 0.000 0.946 148 T HN 0.183 nan 8.240 nan 0.000 0.526 149 N N 1.945 120.688 118.700 0.071 0.000 2.381 149 N HA 0.425 5.166 4.740 0.000 0.000 0.254 149 N C -0.054 175.479 175.510 0.039 0.000 1.264 149 N CA -0.455 52.635 53.050 0.067 0.000 0.942 149 N CB 1.134 39.655 38.487 0.056 0.000 1.190 149 N HN 0.450 nan 8.380 nan 0.000 0.495 150 V N -2.176 117.769 119.914 0.051 0.000 2.588 150 V HA 0.520 4.640 4.120 0.000 0.000 0.304 150 V C 0.392 176.489 176.094 0.005 0.000 1.042 150 V CA -0.871 61.455 62.300 0.044 0.000 0.877 150 V CB 1.353 33.249 31.823 0.123 0.000 0.996 150 V HN 0.536 nan 8.190 nan 0.000 0.425 151 S N 2.963 118.637 115.700 -0.044 0.000 2.634 151 S HA 0.329 4.799 4.470 0.000 0.000 0.254 151 S C -0.084 174.451 174.600 -0.107 0.000 1.299 151 S CA -0.210 57.946 58.200 -0.075 0.000 0.974 151 S CB 0.748 63.888 63.200 -0.100 0.000 1.001 151 S HN 0.983 nan 8.310 nan 0.000 0.584 152 Q N -0.205 119.529 119.800 -0.110 0.000 2.814 152 Q HA 0.390 4.731 4.340 0.000 0.000 0.283 152 Q C -0.769 175.136 176.000 -0.158 0.000 1.071 152 Q CA -0.784 54.948 55.803 -0.119 0.000 0.849 152 Q CB 1.141 29.836 28.738 -0.071 0.000 1.437 152 Q HN 0.755 nan 8.270 nan 0.000 0.492 153 S N 0.048 115.653 115.700 -0.158 0.000 2.752 153 S HA 0.066 4.536 4.470 0.000 0.000 0.329 153 S C 0.607 175.114 174.600 -0.154 0.000 1.204 153 S CA 0.467 58.554 58.200 -0.189 0.000 1.252 153 S CB 0.302 63.374 63.200 -0.214 0.000 1.053 153 S HN 0.682 nan 8.310 nan 0.000 0.533 154 K N 1.346 121.657 120.400 -0.148 0.000 2.459 154 K HA 0.107 4.427 4.320 0.000 0.000 0.193 154 K C 0.381 176.916 176.600 -0.110 0.000 1.030 154 K CA 0.884 57.103 56.287 -0.114 0.000 1.026 154 K CB -0.164 32.274 32.500 -0.103 0.000 0.809 154 K HN 0.801 nan 8.250 nan 0.000 0.504 155 D N -1.614 118.702 120.400 -0.140 0.000 2.336 155 D HA 0.445 5.085 4.640 0.000 0.000 0.248 155 D C 1.240 177.407 176.300 -0.221 0.000 1.326 155 D CA 0.401 54.313 54.000 -0.146 0.000 0.973 155 D CB 0.962 41.692 40.800 -0.117 0.000 1.255 155 D HN 0.117 nan 8.370 nan 0.000 0.558 156 S N 3.029 118.609 115.700 -0.201 0.000 2.399 156 S HA -0.288 4.182 4.470 0.000 0.000 0.235 156 S C 1.362 175.710 174.600 -0.421 0.000 1.063 156 S CA 1.982 60.032 58.200 -0.249 0.000 1.070 156 S CB -0.388 62.717 63.200 -0.159 0.000 0.904 156 S HN 0.549 nan 8.310 nan 0.000 0.456 157 D N 0.156 120.337 120.400 -0.364 0.000 2.354 157 D HA 0.068 4.708 4.640 0.000 0.000 0.216 157 D C 0.334 176.163 176.300 -0.784 0.000 0.970 157 D CA 0.569 54.300 54.000 -0.450 0.000 0.905 157 D CB -0.238 40.414 40.800 -0.246 0.000 0.903 157 D HN 0.400 nan 8.370 nan 0.000 0.508 158 V N 0.489 119.929 119.914 -0.791 0.000 2.628 158 V HA 0.308 4.428 4.120 0.000 0.000 0.306 158 V C -0.780 174.709 176.094 -1.009 0.000 1.045 158 V CA -0.992 60.777 62.300 -0.885 0.000 0.905 158 V CB 1.483 33.038 31.823 -0.445 0.000 0.997 158 V HN -0.070 nan 8.190 nan 0.000 0.436 159 Y N 3.994 123.822 120.300 -0.786 0.000 2.352 159 Y HA 0.773 5.323 4.550 0.000 0.000 0.339 159 Y C -0.040 175.491 175.900 -0.614 0.000 0.992 159 Y CA -0.928 56.639 58.100 -0.888 0.000 1.100 159 Y CB 1.349 38.773 38.460 -1.727 0.000 1.192 159 Y HN 0.374 nan 8.280 nan 0.000 0.458 160 I N 2.722 123.172 120.570 -0.200 0.000 2.582 160 I HA 0.415 4.585 4.170 0.000 0.000 0.292 160 I C -0.093 176.058 176.117 0.057 0.000 1.066 160 I CA -0.881 60.387 61.300 -0.052 0.000 1.053 160 I CB 2.668 40.558 38.000 -0.183 0.000 1.241 160 I HN 0.732 nan 8.210 nan 0.000 0.421 161 T N -0.069 114.598 114.554 0.187 0.000 2.884 161 T HA 0.403 4.753 4.350 0.000 0.000 0.277 161 T C -0.329 174.483 174.700 0.186 0.000 0.976 161 T CA -0.829 61.393 62.100 0.203 0.000 0.956 161 T CB 1.479 70.507 68.868 0.266 0.000 1.113 161 T HN 0.335 nan 8.240 nan 0.000 0.554 162 D N 0.727 121.229 120.400 0.169 0.000 2.253 162 D HA 0.449 5.089 4.640 0.000 0.000 0.249 162 D C 0.264 176.688 176.300 0.206 0.000 1.049 162 D CA -0.291 53.808 54.000 0.164 0.000 0.929 162 D CB 0.981 41.856 40.800 0.124 0.000 1.176 162 D HN 0.872 nan 8.370 nan 0.000 0.437 163 K N 0.452 120.991 120.400 0.233 0.000 2.436 163 K HA 0.365 4.685 4.320 0.000 0.000 0.282 163 K C 0.382 177.089 176.600 0.178 0.000 1.044 163 K CA -0.290 56.171 56.287 0.290 0.000 1.028 163 K CB -0.622 32.098 32.500 0.366 0.000 0.919 163 K HN 0.553 nan 8.250 nan 0.000 0.474 164 T N -1.959 112.675 114.554 0.132 0.000 2.887 164 T HA 0.601 4.951 4.350 0.000 0.000 0.288 164 T C -0.500 174.196 174.700 -0.007 0.000 1.021 164 T CA -0.746 61.392 62.100 0.063 0.000 1.000 164 T CB 1.565 70.469 68.868 0.059 0.000 1.034 164 T HN 0.324 nan 8.240 nan 0.000 0.467 165 V N 3.855 123.751 119.914 -0.029 0.000 2.364 165 V HA 0.476 4.596 4.120 0.000 0.000 0.272 165 V C 0.046 176.089 176.094 -0.085 0.000 1.036 165 V CA -0.825 61.423 62.300 -0.087 0.000 0.880 165 V CB 0.224 32.001 31.823 -0.077 0.000 0.991 165 V HN 0.924 nan 8.190 nan 0.000 0.460 166 L N 2.083 123.234 121.223 -0.120 0.000 2.322 166 L HA 0.876 5.216 4.340 0.000 0.000 0.279 166 L C -0.479 176.318 176.870 -0.122 0.000 1.036 166 L CA -0.143 54.639 54.840 -0.096 0.000 0.807 166 L CB 1.356 43.369 42.059 -0.076 0.000 1.226 166 L HN 0.430 nan 8.230 nan 0.000 0.433 167 D N 3.370 123.725 120.400 -0.076 0.000 2.408 167 D HA 0.413 5.053 4.640 0.000 0.000 0.243 167 D C -0.892 175.399 176.300 -0.015 0.000 1.075 167 D CA -0.254 53.708 54.000 -0.063 0.000 0.832 167 D CB 1.584 42.355 40.800 -0.048 0.000 1.162 167 D HN 0.728 nan 8.370 nan 0.000 0.515 168 M N 4.498 124.115 119.600 0.028 0.000 3.428 168 M HA 0.243 4.723 4.480 0.000 0.000 0.229 168 M C 1.473 177.812 176.300 0.065 0.000 1.299 168 M CA -0.408 54.938 55.300 0.077 0.000 1.405 168 M CB 0.530 33.239 32.600 0.182 0.000 1.119 168 M HN 0.263 nan 8.290 nan 0.000 0.613 169 R N 0.616 121.134 120.500 0.029 0.000 2.224 169 R HA -0.265 4.075 4.340 0.000 0.000 0.251 169 R C 2.318 178.631 176.300 0.022 0.000 1.123 169 R CA 2.317 58.429 56.100 0.020 0.000 0.944 169 R CB -1.136 29.167 30.300 0.006 0.000 0.910 169 R HN 0.762 nan 8.270 nan 0.000 0.440 170 S N -0.061 115.649 115.700 0.016 0.000 2.520 170 S HA -0.094 4.376 4.470 0.000 0.000 0.249 170 S C 1.879 176.484 174.600 0.009 0.000 0.983 170 S CA 2.147 60.352 58.200 0.007 0.000 0.958 170 S CB -0.448 62.751 63.200 -0.001 0.000 0.750 170 S HN 0.446 nan 8.310 nan 0.000 0.527 171 M N -1.737 117.881 119.600 0.030 0.000 2.268 171 M HA 0.523 5.003 4.480 0.000 0.000 0.355 171 M C 0.789 177.137 176.300 0.080 0.000 0.938 171 M CA 1.464 56.783 55.300 0.033 0.000 1.025 171 M CB -1.299 31.305 32.600 0.008 0.000 1.773 171 M HN 1.326 nan 8.290 nan 0.000 0.613 172 D N 0.512 120.958 120.400 0.076 0.000 2.697 172 D HA -0.090 4.550 4.640 0.000 0.000 0.238 172 D C -0.211 176.173 176.300 0.140 0.000 1.152 172 D CA 1.215 55.259 54.000 0.073 0.000 0.666 172 D CB -2.560 38.268 40.800 0.046 0.000 1.037 172 D HN 2.099 nan 8.370 nan 0.000 0.423 173 F N -0.509 119.417 119.950 -0.040 0.000 2.562 173 F HA 0.550 5.077 4.527 0.000 0.000 0.319 173 F C -0.320 175.445 175.800 -0.058 0.000 1.154 173 F CA -1.169 56.802 58.000 -0.049 0.000 0.931 173 F CB 1.457 40.427 39.000 -0.050 0.000 1.198 173 F HN 0.130 nan 8.300 nan 0.000 0.444 174 K N 3.351 123.367 120.400 -0.640 0.000 2.118 174 K HA 0.717 5.037 4.320 0.000 0.000 0.254 174 K C -0.899 175.127 176.600 -0.957 0.000 0.961 174 K CA -1.041 54.876 56.287 -0.617 0.000 0.876 174 K CB 1.844 34.138 32.500 -0.343 0.000 1.077 174 K HN 0.608 nan 8.250 nan 0.000 0.440 175 S N 0.796 116.105 115.700 -0.651 0.000 2.750 175 S HA 0.260 4.730 4.470 0.000 0.000 0.276 175 S C -1.037 173.281 174.600 -0.470 0.000 1.165 175 S CA -1.124 56.722 58.200 -0.589 0.000 1.047 175 S CB 0.112 63.039 63.200 -0.455 0.000 1.056 175 S HN 0.632 nan 8.310 nan 0.000 0.481 176 N N 2.286 120.609 118.700 -0.629 0.000 2.479 176 N HA 0.499 5.239 4.740 0.000 0.000 0.257 176 N C -0.139 174.931 175.510 -0.734 0.000 1.232 176 N CA 0.057 52.682 53.050 -0.709 0.000 0.920 176 N CB 0.694 38.523 38.487 -1.096 0.000 1.105 176 N HN 0.874 nan 8.380 nan 0.000 0.444 177 S N -0.524 115.026 115.700 -0.250 0.000 2.570 177 S HA 0.860 5.330 4.470 0.000 0.000 0.270 177 S C -1.473 173.296 174.600 0.281 0.000 1.149 177 S CA -1.056 57.154 58.200 0.017 0.000 0.837 177 S CB 1.832 65.027 63.200 -0.007 0.000 1.124 177 S HN 0.770 nan 8.310 nan 0.000 0.465 178 A N 0.940 123.992 122.820 0.387 0.000 2.574 178 A HA 0.834 5.154 4.320 0.000 0.000 0.297 178 A C -1.240 176.636 177.584 0.487 0.000 1.062 178 A CA -0.733 51.576 52.037 0.453 0.000 0.686 178 A CB 1.429 20.786 19.000 0.596 0.000 1.285 178 A HN 1.202 nan 8.150 nan 0.000 0.403 179 V N -0.102 120.089 119.914 0.462 0.000 3.113 179 V HA 0.972 5.092 4.120 0.000 0.000 0.316 179 V C 0.232 176.652 176.094 0.542 0.000 1.125 179 V CA 0.053 62.645 62.300 0.487 0.000 1.026 179 V CB 2.043 34.094 31.823 0.379 0.000 1.080 179 V HN 1.883 nan 8.190 nan 0.000 0.444 180 A N 1.522 124.688 122.820 0.577 0.000 2.574 180 A HA 0.932 5.252 4.320 0.000 0.000 0.297 180 A C -1.855 176.073 177.584 0.573 0.000 1.062 180 A CA -0.498 51.830 52.037 0.485 0.000 0.686 180 A CB 1.667 20.937 19.000 0.450 0.000 1.285 180 A HN 1.612 nan 8.150 nan 0.000 0.403 181 W N 0.608 121.983 121.300 0.124 0.000 3.146 181 W HA 0.814 5.475 4.660 0.000 0.000 0.319 181 W C -0.875 175.470 176.519 -0.291 0.000 1.258 181 W CA -0.246 57.072 57.345 -0.044 0.000 1.189 181 W CB 0.841 30.342 29.460 0.069 0.000 1.412 181 W HN 1.344 nan 8.180 nan 0.000 0.567 182 S N 0.972 116.435 115.700 -0.395 0.000 2.627 182 S HA 0.318 4.788 4.470 0.000 0.000 0.268 182 S C -2.183 172.303 174.600 -0.190 0.000 1.130 182 S CA -0.778 57.147 58.200 -0.459 0.000 0.819 182 S CB 1.198 63.817 63.200 -0.968 0.000 1.100 182 S HN 0.813 nan 8.310 nan 0.000 0.465 183 N N 1.748 120.417 118.700 -0.051 0.000 2.918 183 N HA 0.445 5.185 4.740 0.000 0.000 0.270 183 N C -1.637 173.899 175.510 0.044 0.000 1.536 183 N CA -0.227 52.849 53.050 0.044 0.000 0.877 183 N CB 0.008 38.554 38.487 0.098 0.000 1.190 183 N HN 0.489 nan 8.380 nan 0.000 0.492 184 K N 0.756 121.202 120.400 0.076 0.000 2.553 184 K HA 0.384 4.705 4.320 0.000 0.000 0.250 184 K C 0.539 177.223 176.600 0.140 0.000 0.953 184 K CA -0.366 55.976 56.287 0.091 0.000 0.800 184 K CB 1.476 34.016 32.500 0.067 0.000 1.243 184 K HN 0.227 nan 8.250 nan 0.000 0.435 185 S N 1.423 117.183 115.700 0.100 0.000 2.559 185 S HA -0.163 4.307 4.470 0.000 0.000 0.250 185 S C 1.210 175.864 174.600 0.090 0.000 0.977 185 S CA 2.000 60.255 58.200 0.093 0.000 0.958 185 S CB -0.883 62.355 63.200 0.062 0.000 0.751 185 S HN 0.767 nan 8.310 nan 0.000 0.534 186 D N -0.514 119.950 120.400 0.106 0.000 2.395 186 D HA 0.521 5.161 4.640 0.000 0.000 0.213 186 D C 0.099 176.477 176.300 0.129 0.000 1.110 186 D CA -0.530 53.521 54.000 0.085 0.000 0.835 186 D CB -0.159 40.678 40.800 0.061 0.000 0.965 186 D HN 0.467 nan 8.370 nan 0.000 0.505 187 F N 0.729 120.690 119.950 0.019 0.000 2.403 187 F HA 0.682 5.209 4.527 0.000 0.000 0.326 187 F C 0.267 176.096 175.800 0.049 0.000 1.081 187 F CA -0.828 57.189 58.000 0.029 0.000 1.041 187 F CB 1.801 40.828 39.000 0.046 0.000 1.234 187 F HN 0.233 nan 8.300 nan 0.000 0.503 188 A N 2.529 124.679 122.820 -1.117 0.000 2.564 188 A HA 0.458 4.778 4.320 0.000 0.000 0.291 188 A C -0.348 176.741 177.584 -0.825 0.000 1.102 188 A CA -0.335 51.296 52.037 -0.676 0.000 0.660 188 A CB 0.438 19.253 19.000 -0.308 0.000 1.283 188 A HN 0.841 nan 8.150 nan 0.000 0.430 189 c N -0.653 117.789 118.600 -0.263 0.000 2.524 189 c HA 0.340 4.910 4.570 0.000 0.000 0.284 189 c C 3.089 177.257 174.090 0.130 0.000 1.346 189 c CA 1.302 57.630 56.329 -0.002 0.000 1.739 189 c CB -1.026 41.581 42.510 0.162 0.000 2.119 189 c HN 1.004 nan 8.230 nan 0.000 0.501 190 A N 1.312 124.150 122.820 0.030 0.000 1.917 190 A HA -0.204 4.116 4.320 0.000 0.000 0.219 190 A C 1.980 179.448 177.584 -0.193 0.000 1.182 190 A CA 2.666 54.547 52.037 -0.260 0.000 0.633 190 A CB -1.319 17.369 19.000 -0.520 0.000 0.819 190 A HN 0.717 nan 8.150 nan 0.000 0.448 191 N N -0.310 118.288 118.700 -0.170 0.000 2.376 191 N HA 0.270 5.010 4.740 0.000 0.000 0.177 191 N C 2.109 177.582 175.510 -0.062 0.000 1.024 191 N CA 1.480 54.449 53.050 -0.134 0.000 0.893 191 N CB -0.771 37.619 38.487 -0.162 0.000 0.980 191 N HN 0.841 nan 8.380 nan 0.000 0.439 192 A N -0.891 121.892 122.820 -0.061 0.000 2.042 192 A HA 0.030 4.350 4.320 0.000 0.000 0.222 192 A C 1.420 179.034 177.584 0.050 0.000 1.167 192 A CA 1.461 53.543 52.037 0.076 0.000 0.649 192 A CB -0.558 18.601 19.000 0.265 0.000 0.809 192 A HN 0.575 nan 8.150 nan 0.000 0.457 193 F N -2.104 117.806 119.950 -0.067 0.000 2.767 193 F HA 0.184 4.711 4.527 0.000 0.000 0.323 193 F C 2.264 177.987 175.800 -0.128 0.000 1.091 193 F CA 0.147 58.066 58.000 -0.135 0.000 1.192 193 F CB -0.840 37.983 39.000 -0.294 0.000 1.056 193 F HN 0.312 nan 8.300 nan 0.000 0.571 194 N N 0.425 119.150 118.700 0.042 0.000 2.314 194 N HA -0.298 4.442 4.740 0.000 0.000 0.191 194 N C 1.328 176.815 175.510 -0.037 0.000 1.007 194 N CA 1.737 54.777 53.050 -0.016 0.000 0.883 194 N CB -0.962 37.491 38.487 -0.056 0.000 0.969 194 N HN 0.217 nan 8.380 nan 0.000 0.441 195 N N -0.274 118.388 118.700 -0.064 0.000 2.466 195 N HA 0.212 4.952 4.740 0.000 0.000 0.251 195 N C -1.302 174.154 175.510 -0.089 0.000 1.164 195 N CA 0.034 53.035 53.050 -0.080 0.000 0.888 195 N CB -0.066 38.359 38.487 -0.103 0.000 1.177 195 N HN 0.352 nan 8.380 nan 0.000 0.498 196 S N -0.029 115.636 115.700 -0.059 0.000 2.543 196 S HA 0.322 4.792 4.470 0.000 0.000 0.271 196 S C -0.701 173.883 174.600 -0.027 0.000 1.148 196 S CA -0.818 57.353 58.200 -0.049 0.000 0.914 196 S CB 0.486 63.659 63.200 -0.045 0.000 1.096 196 S HN 0.202 nan 8.310 nan 0.000 0.471 197 I N 3.328 123.889 120.570 -0.014 0.000 2.577 197 I HA 0.272 4.442 4.170 0.000 0.000 0.299 197 I C -0.515 175.611 176.117 0.014 0.000 1.157 197 I CA 0.692 61.995 61.300 0.004 0.000 1.418 197 I CB -1.831 36.178 38.000 0.016 0.000 1.467 197 I HN 0.395 nan 8.210 nan 0.000 0.624 198 I N 7.936 128.514 120.570 0.013 0.000 2.378 198 I HA 0.402 4.572 4.170 0.000 0.000 0.291 198 I C -1.698 174.466 176.117 0.078 0.000 0.992 198 I CA -1.805 59.519 61.300 0.040 0.000 1.154 198 I CB 1.729 39.715 38.000 -0.023 0.000 1.315 198 I HN 0.400 nan 8.210 nan 0.000 0.448 199 P HA 0.129 nan 4.420 nan 0.000 0.270 199 P C 0.263 177.624 177.300 0.102 0.000 1.223 199 P CA -0.238 62.918 63.100 0.094 0.000 0.785 199 P CB 0.623 32.383 31.700 0.100 0.000 0.923 200 E N 0.519 120.769 120.200 0.082 0.000 2.381 200 E HA -0.062 4.288 4.350 0.000 0.000 0.198 200 E C 0.035 176.691 176.600 0.095 0.000 1.204 200 E CA 0.557 57.008 56.400 0.084 0.000 0.998 200 E CB -1.197 28.536 29.700 0.056 0.000 1.080 200 E HN 0.388 nan 8.360 nan 0.000 0.481 201 D N -0.159 120.305 120.400 0.107 0.000 2.559 201 D HA 0.056 4.696 4.640 0.000 0.000 0.234 201 D C 0.377 176.750 176.300 0.121 0.000 1.226 201 D CA 0.396 54.462 54.000 0.109 0.000 0.830 201 D CB 0.580 41.441 40.800 0.101 0.000 1.028 201 D HN 0.358 nan 8.370 nan 0.000 0.492 202 T N -0.660 113.976 114.554 0.137 0.000 2.978 202 T HA 0.105 4.455 4.350 0.000 0.000 0.278 202 T C 0.210 174.933 174.700 0.038 0.000 0.945 202 T CA -0.765 61.380 62.100 0.075 0.000 1.070 202 T CB -0.821 68.265 68.868 0.364 0.000 0.948 202 T HN 0.035 nan 8.240 nan 0.000 0.617 203 F N 4.495 124.357 119.950 -0.146 0.000 2.502 203 F HA 0.390 4.917 4.527 0.000 0.000 0.361 203 F C -0.700 174.966 175.800 -0.222 0.000 1.157 203 F CA -1.303 56.647 58.000 -0.083 0.000 1.096 203 F CB -0.203 38.767 39.000 -0.051 0.000 1.141 203 F HN 0.526 nan 8.300 nan 0.000 0.579 204 F N 7.851 127.623 119.950 -0.297 0.000 2.329 204 F HA 0.357 4.884 4.527 0.000 0.000 0.362 204 F C -1.880 173.797 175.800 -0.205 0.000 1.113 204 F CA -2.211 55.692 58.000 -0.162 0.000 1.212 204 F CB -0.004 38.922 39.000 -0.123 0.000 1.509 204 F HN 0.374 nan 8.300 nan 0.000 0.546 205 P HA 0.213 nan 4.420 nan 0.000 0.269 205 P C -0.336 177.063 177.300 0.164 0.000 1.209 205 P CA -0.056 63.154 63.100 0.184 0.000 0.776 205 P CB 1.471 33.467 31.700 0.494 0.000 0.876 206 S N 0.000 115.762 115.700 0.104 0.000 2.498 206 S HA 0.000 4.470 4.470 0.000 0.000 0.327 206 S CA 0.000 58.249 58.200 0.081 0.000 1.107 206 S CB 0.000 63.224 63.200 0.040 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517