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 1xjw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 T N -3.055 111.402 114.554 -0.161 0.000 2.691 2 T HA 0.424 4.774 4.350 -0.000 0.000 0.273 2 T C -1.661 172.791 174.700 -0.413 0.000 2.019 2 T CA -1.019 60.908 62.100 -0.288 0.000 0.936 2 T CB 0.690 69.493 68.868 -0.109 0.000 2.190 2 T HN 0.916 nan 8.240 nan 0.000 0.409 3 H N 0.868 119.953 119.070 0.025 0.000 2.547 3 H HA 0.607 5.163 4.556 -0.000 0.000 0.342 3 H C -0.297 175.047 175.328 0.027 0.000 1.048 3 H CA -0.677 55.387 56.048 0.025 0.000 1.204 3 H CB 1.670 31.442 29.762 0.018 0.000 1.493 3 H HN 0.819 nan 8.280 nan 0.000 0.511 4 D N 1.053 121.535 120.400 0.136 0.000 2.261 4 D HA -0.151 4.489 4.640 -0.000 0.000 0.233 4 D C 1.319 177.669 176.300 0.084 0.000 1.348 4 D CA 0.623 54.677 54.000 0.091 0.000 0.886 4 D CB 0.889 41.737 40.800 0.079 0.000 1.227 4 D HN 0.674 nan 8.370 nan 0.000 0.498 5 N N -0.509 118.230 118.700 0.065 0.000 2.176 5 N HA -0.089 4.651 4.740 -0.000 0.000 0.187 5 N C 0.006 175.543 175.510 0.045 0.000 1.043 5 N CA 0.243 53.325 53.050 0.054 0.000 0.851 5 N CB 0.073 38.589 38.487 0.048 0.000 1.018 5 N HN 0.180 nan 8.380 nan 0.000 0.436 6 K N 1.481 121.907 120.400 0.043 0.000 2.187 6 K HA 0.052 4.372 4.320 -0.000 0.000 0.247 6 K C 1.464 178.082 176.600 0.031 0.000 1.019 6 K CA -0.104 56.203 56.287 0.033 0.000 0.893 6 K CB 0.326 32.845 32.500 0.033 0.000 1.025 6 K HN 0.190 nan 8.250 nan 0.000 0.500 7 L N 0.642 121.878 121.223 0.022 0.000 1.855 7 L HA -0.202 4.138 4.340 -0.000 0.000 0.232 7 L C 0.627 177.508 176.870 0.018 0.000 1.090 7 L CA 0.951 55.800 54.840 0.015 0.000 0.843 7 L CB -0.637 41.427 42.059 0.009 0.000 0.895 7 L HN 0.456 nan 8.230 nan 0.000 0.431 8 Q N 1.024 120.833 119.800 0.016 0.000 2.608 8 Q HA 0.050 4.390 4.340 -0.000 0.000 0.301 8 Q C -1.023 174.993 176.000 0.027 0.000 1.257 8 Q CA 0.422 56.236 55.803 0.018 0.000 1.044 8 Q CB -0.419 28.328 28.738 0.015 0.000 1.232 8 Q HN 0.137 nan 8.270 nan 0.000 0.448 9 V N 2.587 122.520 119.914 0.032 0.000 2.769 9 V HA 0.449 4.569 4.120 -0.000 0.000 0.312 9 V C -0.319 175.804 176.094 0.048 0.000 1.061 9 V CA -1.019 61.309 62.300 0.046 0.000 0.931 9 V CB 2.429 34.289 31.823 0.062 0.000 1.010 9 V HN 0.526 nan 8.190 nan 0.000 0.433 10 E N 2.068 122.298 120.200 0.051 0.000 2.183 10 E HA 0.773 5.123 4.350 -0.000 0.000 0.271 10 E C -0.289 176.352 176.600 0.068 0.000 0.919 10 E CA -0.319 56.112 56.400 0.051 0.000 0.781 10 E CB 1.855 31.578 29.700 0.038 0.000 1.140 10 E HN 0.904 nan 8.360 nan 0.000 0.402 11 A N 3.008 125.878 122.820 0.083 0.000 2.294 11 A HA 0.862 5.182 4.320 -0.000 0.000 0.330 11 A C -0.491 177.160 177.584 0.111 0.000 1.133 11 A CA -0.576 51.534 52.037 0.121 0.000 0.836 11 A CB 0.498 19.594 19.000 0.159 0.000 1.190 11 A HN 0.605 nan 8.150 nan 0.000 0.492 12 I N -1.796 118.847 120.570 0.122 0.000 3.066 12 I HA 0.494 4.664 4.170 -0.000 0.000 0.307 12 I C -0.047 175.955 176.117 -0.192 0.000 1.366 12 I CA -0.714 60.593 61.300 0.013 0.000 0.972 12 I CB 1.148 39.121 38.000 -0.045 0.000 1.307 12 I HN 0.789 nan 8.210 nan 0.000 0.470 13 K N 2.210 122.333 120.400 -0.462 0.000 2.139 13 K HA 0.302 4.621 4.320 -0.000 0.000 0.217 13 K C 0.461 176.781 176.600 -0.467 0.000 1.025 13 K CA 0.468 56.140 56.287 -1.025 0.000 0.947 13 K CB 0.352 32.377 32.500 -0.792 0.000 0.897 13 K HN 0.789 nan 8.250 nan 0.000 0.457 14 R N -0.634 119.715 120.500 -0.252 0.000 2.711 14 R HA 0.676 5.016 4.340 -0.000 0.000 0.284 14 R C -0.515 175.693 176.300 -0.154 0.000 0.968 14 R CA -0.563 55.492 56.100 -0.075 0.000 0.924 14 R CB 2.010 32.345 30.300 0.058 0.000 1.162 14 R HN 0.475 nan 8.270 nan 0.000 0.465 15 G N 0.532 109.208 108.800 -0.206 0.000 2.362 15 G HA2 0.142 4.102 3.960 -0.000 0.000 0.288 15 G HA3 0.142 4.102 3.960 -0.000 0.000 0.288 15 G C -1.361 173.316 174.900 -0.372 0.000 1.305 15 G CA -0.821 43.891 45.100 -0.646 0.000 0.910 15 G HN 0.594 nan 8.290 nan 0.000 0.518 16 T N -0.563 113.786 114.554 -0.342 0.000 2.945 16 T HA 0.669 5.019 4.350 -0.000 0.000 0.286 16 T C -0.583 174.093 174.700 -0.041 0.000 1.025 16 T CA -0.406 61.649 62.100 -0.074 0.000 1.039 16 T CB 1.841 70.691 68.868 -0.031 0.000 1.068 16 T HN 1.040 nan 8.240 nan 0.000 0.497 17 V N 3.692 123.610 119.914 0.007 0.000 2.498 17 V HA 0.288 4.408 4.120 -0.000 0.000 0.283 17 V C -0.713 175.386 176.094 0.008 0.000 1.015 17 V CA -0.887 61.415 62.300 0.003 0.000 0.867 17 V CB 1.195 33.020 31.823 0.003 0.000 1.025 17 V HN 0.724 nan 8.190 nan 0.000 0.441 18 I N 3.520 124.102 120.570 0.020 0.000 2.396 18 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 18 I C 0.124 176.244 176.117 0.004 0.000 1.056 18 I CA 0.447 61.762 61.300 0.025 0.000 1.365 18 I CB 0.889 38.926 38.000 0.062 0.000 1.407 18 I HN 0.534 nan 8.210 nan 0.000 0.509 19 D N 4.844 125.216 120.400 -0.047 0.000 2.490 19 D HA 0.353 4.993 4.640 -0.000 0.000 0.232 19 D C 0.152 176.444 176.300 -0.013 0.000 1.053 19 D CA -0.298 53.664 54.000 -0.063 0.000 0.914 19 D CB 1.368 42.056 40.800 -0.188 0.000 1.431 19 D HN 0.713 nan 8.370 nan 0.000 0.483 20 H N -0.269 118.820 119.070 0.032 0.000 3.132 20 H HA -0.172 4.384 4.556 -0.000 0.000 0.237 20 H C 0.004 175.350 175.328 0.029 0.000 1.189 20 H CA -0.252 55.814 56.048 0.030 0.000 1.129 20 H CB -1.285 28.495 29.762 0.031 0.000 1.225 20 H HN 0.229 nan 8.280 nan 0.000 0.323 21 I N 2.680 123.332 120.570 0.136 0.000 2.587 21 I HA 0.041 4.211 4.170 -0.000 0.000 0.284 21 I C -1.651 174.504 176.117 0.064 0.000 1.134 21 I CA -1.227 60.122 61.300 0.082 0.000 1.410 21 I CB 0.055 38.085 38.000 0.050 0.000 1.392 21 I HN -0.071 nan 8.210 nan 0.000 0.545 22 P HA 0.060 nan 4.420 nan 0.000 0.269 22 P C -0.642 176.673 177.300 0.025 0.000 1.217 22 P CA -0.247 62.874 63.100 0.035 0.000 0.783 22 P CB 0.490 32.209 31.700 0.032 0.000 0.898 23 A N 2.681 125.512 122.820 0.017 0.000 2.498 23 A HA 0.056 4.376 4.320 -0.000 0.000 0.239 23 A C 0.688 178.277 177.584 0.009 0.000 1.068 23 A CA 0.279 52.324 52.037 0.012 0.000 0.766 23 A CB -0.522 18.482 19.000 0.006 0.000 1.003 23 A HN 0.646 nan 8.150 nan 0.000 0.497 24 Q N -0.363 119.444 119.800 0.012 0.000 2.416 24 Q HA -0.181 4.159 4.340 -0.000 0.000 0.235 24 Q C 0.576 176.585 176.000 0.016 0.000 0.773 24 Q CA 1.461 57.273 55.803 0.014 0.000 1.286 24 Q CB -1.553 27.186 28.738 0.001 0.000 1.556 24 Q HN 0.811 nan 8.270 nan 0.000 0.650 25 I N -2.382 118.194 120.570 0.009 0.000 4.032 25 I HA 0.075 4.245 4.170 -0.000 0.000 0.313 25 I C 2.216 178.309 176.117 -0.041 0.000 1.272 25 I CA 1.263 62.547 61.300 -0.026 0.000 1.307 25 I CB -0.840 37.149 38.000 -0.019 0.000 1.155 25 I HN 0.179 nan 8.210 nan 0.000 0.431 26 G N 1.138 109.942 108.800 0.007 0.000 2.446 26 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 26 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 26 G C 1.600 176.509 174.900 0.016 0.000 1.168 26 G CA 0.538 45.645 45.100 0.010 0.000 0.771 26 G HN 0.297 nan 8.290 nan 0.000 0.551 27 F N 1.073 120.979 119.950 -0.074 0.000 2.365 27 F HA 0.166 4.693 4.527 -0.000 0.000 0.300 27 F C 2.426 178.162 175.800 -0.106 0.000 1.090 27 F CA 1.116 59.072 58.000 -0.073 0.000 1.408 27 F CB 0.146 39.111 39.000 -0.057 0.000 1.060 27 F HN -0.022 nan 8.300 nan 0.000 0.534 28 K N 0.424 120.735 120.400 -0.147 0.000 2.021 28 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 28 K C 2.068 178.424 176.600 -0.405 0.000 1.047 28 K CA 1.310 57.431 56.287 -0.276 0.000 0.943 28 K CB -0.758 31.604 32.500 -0.231 0.000 0.725 28 K HN 0.254 nan 8.250 nan 0.000 0.439 29 L N 0.367 121.333 121.223 -0.428 0.000 2.079 29 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 29 L C 2.110 178.741 176.870 -0.398 0.000 1.081 29 L CA 0.604 55.071 54.840 -0.621 0.000 0.752 29 L CB -0.410 41.300 42.059 -0.581 0.000 0.896 29 L HN 0.142 nan 8.230 nan 0.000 0.433 30 L N -0.989 120.054 121.223 -0.300 0.000 2.187 30 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 30 L C 2.420 179.131 176.870 -0.265 0.000 1.100 30 L CA 1.555 56.251 54.840 -0.241 0.000 0.765 30 L CB -0.270 41.599 42.059 -0.317 0.000 0.904 30 L HN 0.156 nan 8.230 nan 0.000 0.437 31 S N -0.452 115.037 115.700 -0.350 0.000 2.315 31 S HA 0.043 4.513 4.470 -0.000 0.000 0.211 31 S C 1.342 175.859 174.600 -0.137 0.000 1.029 31 S CA 0.845 58.879 58.200 -0.277 0.000 0.956 31 S CB -0.388 62.620 63.200 -0.321 0.000 0.918 31 S HN 0.516 nan 8.310 nan 0.000 0.470 32 L N -1.400 119.728 121.223 -0.158 0.000 2.777 32 L HA 0.406 4.746 4.340 -0.000 0.000 0.244 32 L C 0.105 177.138 176.870 0.271 0.000 1.235 32 L CA 0.445 55.272 54.840 -0.021 0.000 1.062 32 L CB -0.468 41.528 42.059 -0.105 0.000 1.340 32 L HN 0.094 nan 8.230 nan 0.000 0.439 33 F N 0.313 120.219 119.950 -0.073 0.000 2.915 33 F HA 0.277 4.804 4.527 -0.000 0.000 0.347 33 F C 0.934 176.709 175.800 -0.041 0.000 1.104 33 F CA -1.216 56.764 58.000 -0.035 0.000 1.126 33 F CB 0.325 39.305 39.000 -0.033 0.000 1.145 33 F HN 0.144 nan 8.300 nan 0.000 0.541 34 K N 1.249 121.719 120.400 0.116 0.000 3.177 34 K HA -0.227 4.093 4.320 -0.000 0.000 0.266 34 K C 1.013 177.629 176.600 0.027 0.000 0.937 34 K CA 0.244 56.553 56.287 0.036 0.000 0.702 34 K CB -1.544 30.968 32.500 0.021 0.000 1.365 34 K HN 0.354 nan 8.250 nan 0.000 0.466 35 L N -0.976 120.273 121.223 0.042 0.000 2.179 35 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 35 L C 2.511 179.378 176.870 -0.005 0.000 1.096 35 L CA 1.539 56.394 54.840 0.025 0.000 0.779 35 L CB -0.277 41.812 42.059 0.051 0.000 0.922 35 L HN 0.352 nan 8.230 nan 0.000 0.443 36 T N -0.899 113.644 114.554 -0.019 0.000 3.077 36 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 36 T C 1.492 176.183 174.700 -0.015 0.000 1.146 36 T CA 1.133 63.219 62.100 -0.023 0.000 1.091 36 T CB -0.030 68.814 68.868 -0.039 0.000 0.892 36 T HN 0.242 nan 8.240 nan 0.000 0.533 37 E N 0.934 121.125 120.200 -0.014 0.000 2.008 37 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 37 E C 0.960 177.552 176.600 -0.013 0.000 0.986 37 E CA 0.873 57.267 56.400 -0.011 0.000 0.807 37 E CB -0.535 29.159 29.700 -0.010 0.000 0.766 37 E HN 0.386 nan 8.360 nan 0.000 0.450 38 T N 3.577 118.120 114.554 -0.017 0.000 2.704 38 T HA -0.065 4.285 4.350 -0.000 0.000 0.271 38 T C 0.030 174.717 174.700 -0.021 0.000 1.000 38 T CA 0.507 62.593 62.100 -0.023 0.000 1.216 38 T CB -0.081 68.767 68.868 -0.034 0.000 0.961 38 T HN 0.219 nan 8.240 nan 0.000 0.515 39 D N 3.052 123.441 120.400 -0.017 0.000 2.841 39 D HA -0.069 4.571 4.640 -0.000 0.000 0.244 39 D C 0.060 176.349 176.300 -0.019 0.000 1.228 39 D CA -0.186 53.806 54.000 -0.014 0.000 0.872 39 D CB 0.252 41.047 40.800 -0.009 0.000 1.082 39 D HN 0.433 nan 8.370 nan 0.000 0.457 40 Q N 1.142 120.925 119.800 -0.028 0.000 2.303 40 Q HA 0.139 4.479 4.340 -0.000 0.000 0.257 40 Q C 0.299 176.279 176.000 -0.033 0.000 0.941 40 Q CA -0.624 55.157 55.803 -0.038 0.000 0.931 40 Q CB 1.994 30.696 28.738 -0.061 0.000 1.215 40 Q HN 0.304 nan 8.270 nan 0.000 0.437 41 R N 3.274 123.759 120.500 -0.025 0.000 4.776 41 R HA -0.149 4.191 4.340 -0.000 0.000 0.170 41 R C -0.244 176.044 176.300 -0.020 0.000 0.329 41 R CA 0.182 56.272 56.100 -0.017 0.000 0.928 41 R CB -0.398 29.895 30.300 -0.012 0.000 0.921 41 R HN 0.382 nan 8.270 nan 0.000 0.273 42 I N 2.402 122.964 120.570 -0.015 0.000 2.519 42 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 42 I C 0.737 176.855 176.117 0.001 0.000 1.047 42 I CA 0.136 61.428 61.300 -0.012 0.000 1.381 42 I CB 1.569 39.565 38.000 -0.007 0.000 1.417 42 I HN 0.308 nan 8.210 nan 0.000 0.540 43 T N 6.544 121.101 114.554 0.004 0.000 2.890 43 T HA 0.558 4.908 4.350 -0.000 0.000 0.295 43 T C -0.262 174.451 174.700 0.022 0.000 0.993 43 T CA -0.337 61.772 62.100 0.015 0.000 0.979 43 T CB 1.120 69.997 68.868 0.015 0.000 0.967 43 T HN 0.154 nan 8.240 nan 0.000 0.441 44 I N 2.607 123.195 120.570 0.031 0.000 2.441 44 I HA 0.610 4.780 4.170 -0.000 0.000 0.295 44 I C 0.713 176.853 176.117 0.038 0.000 0.994 44 I CA -0.796 60.528 61.300 0.040 0.000 1.144 44 I CB 1.642 39.677 38.000 0.060 0.000 1.314 44 I HN 0.761 nan 8.210 nan 0.000 0.445 45 G N 6.890 115.714 108.800 0.039 0.000 2.814 45 G HA2 0.618 4.578 3.960 -0.000 0.000 0.300 45 G HA3 0.618 4.578 3.960 -0.000 0.000 0.300 45 G C -0.821 174.100 174.900 0.035 0.000 1.406 45 G CA -0.359 44.762 45.100 0.034 0.000 1.041 45 G HN 0.411 nan 8.290 nan 0.000 0.532 46 L N 2.099 123.340 121.223 0.029 0.000 2.307 46 L HA 0.357 4.697 4.340 -0.000 0.000 0.282 46 L C 0.350 177.228 176.870 0.014 0.000 1.051 46 L CA -0.995 53.860 54.840 0.024 0.000 0.804 46 L CB 1.168 43.237 42.059 0.016 0.000 1.197 46 L HN 0.547 nan 8.230 nan 0.000 0.431 47 N N 1.481 120.189 118.700 0.014 0.000 2.747 47 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 47 N C -0.408 175.108 175.510 0.011 0.000 1.107 47 N CA 0.651 53.705 53.050 0.008 0.000 0.707 47 N CB -1.328 37.158 38.487 -0.002 0.000 1.054 47 N HN 0.477 nan 8.380 nan 0.000 0.555 48 L N 0.798 122.032 121.223 0.019 0.000 2.473 48 L HA 0.248 4.588 4.340 -0.000 0.000 0.268 48 L C -1.281 175.599 176.870 0.017 0.000 1.215 48 L CA -1.132 53.720 54.840 0.021 0.000 0.823 48 L CB -0.115 41.963 42.059 0.032 0.000 1.099 48 L HN -0.066 nan 8.230 nan 0.000 0.483 49 P HA 0.013 nan 4.420 nan 0.000 0.274 49 P C -0.548 176.757 177.300 0.009 0.000 1.237 49 P CA -0.332 62.774 63.100 0.009 0.000 0.793 49 P CB 1.433 33.138 31.700 0.008 0.000 0.977 50 S N 0.862 116.561 115.700 -0.003 0.000 2.526 50 S HA 0.449 4.919 4.470 -0.000 0.000 0.220 50 S C 0.960 175.544 174.600 -0.026 0.000 1.159 50 S CA 0.184 58.373 58.200 -0.018 0.000 1.196 50 S CB -1.335 61.844 63.200 -0.035 0.000 1.225 50 S HN 0.844 nan 8.310 nan 0.000 0.432 51 G N 3.284 112.077 108.800 -0.012 0.000 2.702 51 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.342 51 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.342 51 G C 0.640 175.530 174.900 -0.016 0.000 1.258 51 G CA 1.283 46.376 45.100 -0.012 0.000 0.990 51 G HN 0.824 nan 8.290 nan 0.000 0.548 52 E N 0.030 120.218 120.200 -0.020 0.000 2.435 52 E HA 0.316 4.666 4.350 -0.000 0.000 0.195 52 E C 2.140 178.725 176.600 -0.026 0.000 1.029 52 E CA 1.329 57.718 56.400 -0.019 0.000 0.865 52 E CB -0.038 29.652 29.700 -0.016 0.000 0.833 52 E HN 0.451 nan 8.360 nan 0.000 0.510 53 M N 0.589 120.165 119.600 -0.039 0.000 2.561 53 M HA 0.352 4.832 4.480 -0.000 0.000 0.238 53 M C 1.317 177.597 176.300 -0.034 0.000 1.131 53 M CA 0.718 55.989 55.300 -0.048 0.000 1.046 53 M CB 0.366 32.911 32.600 -0.091 0.000 1.532 53 M HN 0.339 nan 8.290 nan 0.000 0.497 54 G N 0.833 109.619 108.800 -0.023 0.000 3.031 54 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.289 54 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.289 54 G C 0.177 175.071 174.900 -0.010 0.000 1.393 54 G CA -0.220 44.871 45.100 -0.014 0.000 1.010 54 G HN 0.391 nan 8.290 nan 0.000 0.579 55 R N 1.025 121.521 120.500 -0.007 0.000 2.628 55 R HA 0.580 4.920 4.340 -0.000 0.000 0.288 55 R C -0.237 176.068 176.300 0.007 0.000 0.980 55 R CA -0.401 55.700 56.100 0.001 0.000 0.891 55 R CB 1.976 32.277 30.300 0.002 0.000 1.188 55 R HN 0.822 nan 8.270 nan 0.000 0.450 56 K N 0.766 121.177 120.400 0.019 0.000 2.340 56 K HA 0.497 4.817 4.320 -0.000 0.000 0.244 56 K C -1.094 175.532 176.600 0.043 0.000 0.973 56 K CA -1.006 55.304 56.287 0.038 0.000 0.828 56 K CB 1.874 34.411 32.500 0.063 0.000 1.226 56 K HN 0.165 nan 8.250 nan 0.000 0.437 57 D N 0.885 121.315 120.400 0.051 0.000 2.299 57 D HA 0.511 5.151 4.640 -0.000 0.000 0.243 57 D C -1.192 175.142 176.300 0.056 0.000 0.982 57 D CA -0.466 53.562 54.000 0.047 0.000 0.924 57 D CB 1.935 42.760 40.800 0.042 0.000 1.238 57 D HN 0.537 nan 8.370 nan 0.000 0.484 58 L N 1.461 122.714 121.223 0.049 0.000 2.543 58 L HA 0.507 4.847 4.340 -0.000 0.000 0.265 58 L C -1.679 175.213 176.870 0.037 0.000 0.945 58 L CA -0.461 54.407 54.840 0.047 0.000 0.869 58 L CB 1.421 43.511 42.059 0.052 0.000 1.294 58 L HN 0.325 nan 8.230 nan 0.000 0.405 59 I N 3.969 124.558 120.570 0.032 0.000 2.603 59 I HA 0.515 4.685 4.170 -0.000 0.000 0.300 59 I C -0.702 175.424 176.117 0.016 0.000 1.017 59 I CA -0.747 60.568 61.300 0.026 0.000 1.098 59 I CB 2.075 40.092 38.000 0.029 0.000 1.279 59 I HN 0.527 nan 8.210 nan 0.000 0.437 60 K N 6.694 127.098 120.400 0.006 0.000 2.565 60 K HA 0.544 4.864 4.320 -0.000 0.000 0.249 60 K C -1.411 175.170 176.600 -0.032 0.000 0.958 60 K CA -0.599 55.681 56.287 -0.012 0.000 0.806 60 K CB 2.442 34.940 32.500 -0.004 0.000 1.194 60 K HN 0.469 nan 8.250 nan 0.000 0.434 61 I N 0.637 121.167 120.570 -0.065 0.000 2.439 61 I HA 0.323 4.493 4.170 -0.000 0.000 0.285 61 I C -0.047 175.970 176.117 -0.167 0.000 1.021 61 I CA -0.838 60.405 61.300 -0.094 0.000 1.091 61 I CB 1.322 39.270 38.000 -0.086 0.000 1.242 61 I HN 0.653 nan 8.210 nan 0.000 0.439 62 E N 4.575 124.687 120.200 -0.146 0.000 2.366 62 E HA 0.296 4.646 4.350 -0.000 0.000 0.266 62 E C -0.261 176.200 176.600 -0.232 0.000 1.051 62 E CA -0.440 55.848 56.400 -0.186 0.000 0.884 62 E CB 0.444 30.072 29.700 -0.120 0.000 1.006 62 E HN 0.642 nan 8.360 nan 0.000 0.417 63 N N -0.456 118.064 118.700 -0.300 0.000 2.708 63 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 63 N C -1.355 173.947 175.510 -0.347 0.000 1.123 63 N CA 1.759 54.649 53.050 -0.265 0.000 0.739 63 N CB -1.318 37.101 38.487 -0.114 0.000 1.113 63 N HN 0.739 nan 8.380 nan 0.000 0.561 64 T N -2.064 112.147 114.554 -0.572 0.000 2.881 64 T HA 0.696 5.046 4.350 -0.000 0.000 0.290 64 T C -0.736 173.546 174.700 -0.697 0.000 1.000 64 T CA -0.630 61.210 62.100 -0.434 0.000 0.978 64 T CB 1.407 70.139 68.868 -0.226 0.000 0.997 64 T HN 0.052 nan 8.240 nan 0.000 0.443 65 F N 1.850 121.783 119.950 -0.029 0.000 2.536 65 F HA 0.463 4.990 4.527 -0.000 0.000 0.322 65 F C 0.350 176.125 175.800 -0.042 0.000 1.144 65 F CA -1.470 56.512 58.000 -0.030 0.000 0.924 65 F CB 1.312 40.294 39.000 -0.030 0.000 1.181 65 F HN 0.424 nan 8.300 nan 0.000 0.438 66 L N 2.430 123.715 121.223 0.104 0.000 2.554 66 L HA -0.032 4.308 4.340 -0.000 0.000 0.293 66 L C 0.911 177.780 176.870 -0.002 0.000 1.252 66 L CA 0.300 55.144 54.840 0.005 0.000 0.862 66 L CB 0.115 42.171 42.059 -0.006 0.000 1.113 66 L HN 0.654 nan 8.230 nan 0.000 0.510 67 S N 1.371 117.028 115.700 -0.072 0.000 2.580 67 S HA -0.045 4.425 4.470 -0.000 0.000 0.261 67 S C 0.965 175.540 174.600 -0.041 0.000 1.366 67 S CA -0.443 57.721 58.200 -0.059 0.000 0.996 67 S CB 0.419 63.559 63.200 -0.099 0.000 0.902 67 S HN 0.573 nan 8.310 nan 0.000 0.566 68 E N 0.460 120.643 120.200 -0.028 0.000 2.533 68 E HA -0.056 4.294 4.350 -0.000 0.000 0.201 68 E C 0.140 176.729 176.600 -0.018 0.000 1.097 68 E CA 0.521 56.910 56.400 -0.019 0.000 0.887 68 E CB 0.048 29.739 29.700 -0.015 0.000 0.855 68 E HN 0.436 nan 8.360 nan 0.000 0.540 69 D N -1.028 119.353 120.400 -0.032 0.000 2.212 69 D HA -0.025 4.615 4.640 -0.000 0.000 0.311 69 D C 1.484 177.765 176.300 -0.032 0.000 1.091 69 D CA -0.067 53.920 54.000 -0.022 0.000 0.910 69 D CB -0.173 40.618 40.800 -0.015 0.000 1.707 69 D HN 0.027 nan 8.370 nan 0.000 0.522 70 Q N 1.145 120.882 119.800 -0.105 0.000 2.197 70 Q HA -0.135 4.205 4.340 -0.000 0.000 0.211 70 Q C 2.236 178.230 176.000 -0.010 0.000 0.993 70 Q CA 1.403 57.083 55.803 -0.206 0.000 0.883 70 Q CB -0.004 28.430 28.738 -0.507 0.000 0.916 70 Q HN 0.163 nan 8.270 nan 0.000 0.418 71 V N 1.291 121.214 119.914 0.014 0.000 2.515 71 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 71 V C 1.627 177.768 176.094 0.079 0.000 1.058 71 V CA 1.802 64.147 62.300 0.075 0.000 1.064 71 V CB -0.419 31.432 31.823 0.047 0.000 0.675 71 V HN 0.297 nan 8.190 nan 0.000 0.461 72 D N -0.423 120.007 120.400 0.049 0.000 2.162 72 D HA -0.166 4.474 4.640 -0.000 0.000 0.203 72 D C 2.172 178.494 176.300 0.037 0.000 0.967 72 D CA 1.158 55.181 54.000 0.037 0.000 0.840 72 D CB -0.040 40.773 40.800 0.022 0.000 0.972 72 D HN 0.543 nan 8.370 nan 0.000 0.482 73 Q N 0.386 120.227 119.800 0.067 0.000 2.230 73 Q HA -0.100 4.239 4.340 -0.000 0.000 0.202 73 Q C 2.012 178.062 176.000 0.083 0.000 0.963 73 Q CA 0.418 56.261 55.803 0.065 0.000 0.866 73 Q CB 0.050 28.890 28.738 0.169 0.000 0.931 73 Q HN 0.118 nan 8.270 nan 0.000 0.452 74 L N 0.359 121.732 121.223 0.249 0.000 2.376 74 L HA 0.118 4.458 4.340 -0.000 0.000 0.219 74 L C 1.941 178.880 176.870 0.115 0.000 1.133 74 L CA 1.526 56.547 54.840 0.301 0.000 0.816 74 L CB -0.485 41.798 42.059 0.374 0.000 0.933 74 L HN 0.216 nan 8.230 nan 0.000 0.449 75 A N -0.889 121.962 122.820 0.051 0.000 2.067 75 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 75 A C 2.162 179.736 177.584 -0.015 0.000 1.158 75 A CA 1.507 53.558 52.037 0.024 0.000 0.661 75 A CB -0.483 18.527 19.000 0.018 0.000 0.801 75 A HN 0.489 nan 8.150 nan 0.000 0.452 76 L N -2.221 118.929 121.223 -0.121 0.000 2.084 76 L HA -0.058 4.282 4.340 -0.000 0.000 0.202 76 L C 2.325 179.117 176.870 -0.131 0.000 1.074 76 L CA 0.960 55.697 54.840 -0.173 0.000 0.757 76 L CB -0.485 41.352 42.059 -0.371 0.000 0.918 76 L HN 0.456 nan 8.230 nan 0.000 0.444 77 Y N -0.107 120.202 120.300 0.015 0.000 2.439 77 Y HA 0.144 4.694 4.550 -0.000 0.000 0.292 77 Y C 1.077 176.964 175.900 -0.023 0.000 1.130 77 Y CA 0.284 58.363 58.100 -0.035 0.000 1.254 77 Y CB -0.288 38.114 38.460 -0.097 0.000 1.000 77 Y HN 0.112 nan 8.280 nan 0.000 0.554 78 A N -0.008 122.888 122.820 0.128 0.000 3.124 78 A HA 0.332 4.652 4.320 -0.000 0.000 0.295 78 A C -2.016 175.618 177.584 0.082 0.000 1.199 78 A CA -0.914 51.180 52.037 0.095 0.000 0.845 78 A CB 0.294 19.347 19.000 0.088 0.000 1.381 78 A HN -0.040 nan 8.150 nan 0.000 0.537 79 P HA -0.231 nan 4.420 nan 0.000 0.215 79 P C 0.881 178.224 177.300 0.071 0.000 1.157 79 P CA 1.411 64.549 63.100 0.063 0.000 0.868 79 P CB 0.099 31.833 31.700 0.057 0.000 0.788 80 Q N 0.332 120.179 119.800 0.078 0.000 2.292 80 Q HA 0.313 4.653 4.340 -0.000 0.000 0.235 80 Q C 0.189 176.280 176.000 0.151 0.000 0.910 80 Q CA -0.232 55.630 55.803 0.098 0.000 0.952 80 Q CB -0.857 27.925 28.738 0.073 0.000 1.089 80 Q HN 0.095 nan 8.270 nan 0.000 0.431 81 A N 0.909 123.803 122.820 0.124 0.000 2.269 81 A HA 0.773 5.093 4.320 -0.000 0.000 0.327 81 A C -0.126 177.491 177.584 0.055 0.000 1.112 81 A CA -0.079 52.028 52.037 0.116 0.000 0.865 81 A CB 1.204 20.260 19.000 0.094 0.000 1.227 81 A HN 0.487 nan 8.150 nan 0.000 0.498 82 T N -1.772 112.758 114.554 -0.039 0.000 2.916 82 T HA 0.580 4.930 4.350 -0.000 0.000 0.298 82 T C -0.751 173.919 174.700 -0.050 0.000 1.031 82 T CA -0.232 61.822 62.100 -0.076 0.000 0.993 82 T CB 0.720 69.462 68.868 -0.211 0.000 1.045 82 T HN 1.716 nan 8.240 nan 0.000 0.454 83 V N 1.268 121.178 119.914 -0.006 0.000 2.334 83 V HA 0.629 4.749 4.120 -0.000 0.000 0.281 83 V C -0.692 175.415 176.094 0.021 0.000 1.016 83 V CA -1.024 61.289 62.300 0.021 0.000 0.832 83 V CB 0.730 32.585 31.823 0.054 0.000 0.999 83 V HN 0.869 nan 8.190 nan 0.000 0.439 84 N N 5.030 123.741 118.700 0.018 0.000 2.422 84 N HA 0.405 5.145 4.740 -0.000 0.000 0.266 84 N C -0.423 175.134 175.510 0.077 0.000 1.007 84 N CA -0.510 52.558 53.050 0.030 0.000 0.941 84 N CB 1.691 40.184 38.487 0.010 0.000 1.115 84 N HN 0.594 nan 8.380 nan 0.000 0.492 85 R N 2.324 122.880 120.500 0.094 0.000 2.220 85 R HA 0.325 4.665 4.340 -0.000 0.000 0.340 85 R C -0.270 176.120 176.300 0.149 0.000 1.076 85 R CA -0.545 55.662 56.100 0.179 0.000 0.920 85 R CB -0.193 30.147 30.300 0.067 0.000 1.062 85 R HN 0.452 nan 8.270 nan 0.000 0.469 86 I N 2.355 123.039 120.570 0.190 0.000 2.328 86 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 86 I C 0.147 176.333 176.117 0.116 0.000 1.012 86 I CA -0.076 61.286 61.300 0.103 0.000 1.195 86 I CB 1.176 39.202 38.000 0.043 0.000 1.350 86 I HN 0.275 nan 8.210 nan 0.000 0.464 87 D N 6.878 127.319 120.400 0.070 0.000 2.391 87 D HA 0.190 4.830 4.640 -0.000 0.000 0.245 87 D C 0.002 176.294 176.300 -0.014 0.000 1.069 87 D CA -0.271 53.755 54.000 0.043 0.000 0.831 87 D CB 1.080 41.900 40.800 0.033 0.000 1.204 87 D HN 0.631 nan 8.370 nan 0.000 0.503 88 N N 4.730 123.364 118.700 -0.109 0.000 2.648 88 N HA -0.286 4.454 4.740 -0.000 0.000 0.265 88 N C -0.541 175.000 175.510 0.052 0.000 1.100 88 N CA 0.267 53.258 53.050 -0.099 0.000 0.715 88 N CB -0.918 37.613 38.487 0.073 0.000 0.881 88 N HN 0.547 nan 8.380 nan 0.000 0.548 89 Y N -2.723 117.593 120.300 0.026 0.000 3.769 89 Y HA -0.278 4.272 4.550 -0.000 0.000 0.214 89 Y C 0.449 176.352 175.900 0.005 0.000 1.142 89 Y CA 1.334 59.442 58.100 0.014 0.000 1.543 89 Y CB -1.382 37.082 38.460 0.006 0.000 1.467 89 Y HN 0.384 nan 8.280 nan 0.000 0.620 90 E N -0.657 119.600 120.200 0.095 0.000 2.331 90 E HA 0.463 4.813 4.350 -0.000 0.000 0.275 90 E C -0.847 175.779 176.600 0.042 0.000 0.895 90 E CA -0.984 55.455 56.400 0.066 0.000 0.753 90 E CB 2.363 32.101 29.700 0.063 0.000 1.216 90 E HN -0.114 nan 8.360 nan 0.000 0.434 91 V N 3.761 123.695 119.914 0.034 0.000 2.266 91 V HA -0.004 4.116 4.120 -0.000 0.000 0.240 91 V C 1.185 177.290 176.094 0.019 0.000 1.225 91 V CA 0.050 62.367 62.300 0.028 0.000 1.237 91 V CB -0.587 31.248 31.823 0.021 0.000 1.343 91 V HN 0.449 nan 8.190 nan 0.000 0.496 92 V N 1.680 121.604 119.914 0.016 0.000 3.226 92 V HA 0.747 4.867 4.120 -0.000 0.000 0.385 92 V C 0.775 176.860 176.094 -0.015 0.000 1.268 92 V CA 0.299 62.597 62.300 -0.003 0.000 1.443 92 V CB -0.773 31.041 31.823 -0.014 0.000 1.290 92 V HN 0.914 nan 8.190 nan 0.000 0.490 93 G N 0.215 109.012 108.800 -0.003 0.000 2.196 93 G HA2 0.247 4.207 3.960 -0.000 0.000 0.215 93 G HA3 0.247 4.207 3.960 -0.000 0.000 0.215 93 G C -1.348 173.555 174.900 0.005 0.000 1.640 93 G CA -0.920 44.175 45.100 -0.008 0.000 0.946 93 G HN 0.246 nan 8.290 nan 0.000 0.710 94 K N 0.866 121.268 120.400 0.003 0.000 2.324 94 K HA 0.857 5.177 4.320 -0.000 0.000 0.253 94 K C -0.436 176.168 176.600 0.005 0.000 0.932 94 K CA -0.526 55.764 56.287 0.005 0.000 0.799 94 K CB 1.999 34.501 32.500 0.003 0.000 1.154 94 K HN 0.617 nan 8.250 nan 0.000 0.425 95 S N 1.859 117.564 115.700 0.008 0.000 2.627 95 S HA 0.606 5.076 4.470 -0.000 0.000 0.283 95 S C -1.171 173.438 174.600 0.015 0.000 1.127 95 S CA -0.873 57.335 58.200 0.012 0.000 0.863 95 S CB 2.298 65.509 63.200 0.017 0.000 1.121 95 S HN 0.534 nan 8.310 nan 0.000 0.479 96 R N 2.208 122.721 120.500 0.021 0.000 2.561 96 R HA 0.558 4.898 4.340 -0.000 0.000 0.297 96 R C -2.901 173.419 176.300 0.034 0.000 0.969 96 R CA -1.847 54.271 56.100 0.030 0.000 0.879 96 R CB 0.915 31.235 30.300 0.032 0.000 1.178 96 R HN 0.417 nan 8.270 nan 0.000 0.445 97 P HA 0.078 nan 4.420 nan 0.000 0.264 97 P C -0.897 176.423 177.300 0.034 0.000 1.193 97 P CA -0.022 63.105 63.100 0.045 0.000 0.763 97 P CB 1.258 32.995 31.700 0.062 0.000 0.810 98 S N 2.698 118.414 115.700 0.027 0.000 2.473 98 S HA 0.350 4.820 4.470 -0.000 0.000 0.307 98 S C 0.097 174.706 174.600 0.014 0.000 1.094 98 S CA -0.740 57.471 58.200 0.018 0.000 1.070 98 S CB 0.441 63.650 63.200 0.014 0.000 1.019 98 S HN 0.371 nan 8.310 nan 0.000 0.480 99 L N 6.636 127.864 121.223 0.009 0.000 2.584 99 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 99 L C -1.500 175.373 176.870 0.005 0.000 1.195 99 L CA -0.968 53.873 54.840 0.003 0.000 0.920 99 L CB 0.358 42.414 42.059 -0.005 0.000 1.173 99 L HN 0.483 nan 8.230 nan 0.000 0.489 100 P HA 0.142 nan 4.420 nan 0.000 0.277 100 P C -0.001 177.308 177.300 0.014 0.000 1.271 100 P CA -0.497 62.611 63.100 0.012 0.000 0.795 100 P CB 1.174 32.884 31.700 0.017 0.000 1.101 101 E N -0.147 120.061 120.200 0.013 0.000 2.015 101 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 101 E C 0.931 177.548 176.600 0.028 0.000 0.991 101 E CA 1.486 57.894 56.400 0.014 0.000 0.802 101 E CB -0.052 29.652 29.700 0.007 0.000 0.759 101 E HN 0.472 nan 8.360 nan 0.000 0.447 102 R N -0.619 119.902 120.500 0.034 0.000 2.795 102 R HA 0.622 4.962 4.340 -0.000 0.000 0.275 102 R C -1.335 175.009 176.300 0.073 0.000 0.981 102 R CA -0.860 55.276 56.100 0.060 0.000 0.917 102 R CB 1.158 31.482 30.300 0.040 0.000 1.202 102 R HN -0.038 nan 8.270 nan 0.000 0.469 103 I N 1.655 122.298 120.570 0.122 0.000 2.406 103 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 103 I C -1.492 174.728 176.117 0.171 0.000 0.999 103 I CA -0.511 60.864 61.300 0.125 0.000 1.124 103 I CB 1.813 39.879 38.000 0.110 0.000 1.289 103 I HN 0.681 nan 8.210 nan 0.000 0.441 104 D N 5.579 126.054 120.400 0.125 0.000 2.248 104 D HA 0.527 5.167 4.640 -0.000 0.000 0.246 104 D C 0.430 176.809 176.300 0.130 0.000 1.027 104 D CA 0.097 54.170 54.000 0.123 0.000 0.853 104 D CB 1.146 41.990 40.800 0.074 0.000 1.243 104 D HN 0.610 nan 8.370 nan 0.000 0.462 105 N N -0.688 118.099 118.700 0.145 0.000 1.712 105 N HA -0.290 4.450 4.740 -0.000 0.000 0.212 105 N C 1.350 176.953 175.510 0.154 0.000 0.853 105 N CA 1.839 54.968 53.050 0.133 0.000 4.255 105 N CB -1.098 37.446 38.487 0.095 0.000 0.684 105 N HN 0.317 nan 8.380 nan 0.000 0.241 106 V N -0.349 119.661 119.914 0.160 0.000 2.469 106 V HA 0.016 4.136 4.120 -0.000 0.000 0.251 106 V C 0.962 177.158 176.094 0.171 0.000 1.064 106 V CA 1.493 63.895 62.300 0.170 0.000 1.066 106 V CB -0.623 31.327 31.823 0.212 0.000 0.667 106 V HN 0.304 nan 8.190 nan 0.000 0.461 107 L N 0.586 121.925 121.223 0.194 0.000 2.379 107 L HA 0.546 4.886 4.340 -0.000 0.000 0.269 107 L C -0.404 176.612 176.870 0.243 0.000 1.084 107 L CA -0.569 54.353 54.840 0.137 0.000 0.802 107 L CB 1.576 43.599 42.059 -0.059 0.000 1.175 107 L HN -0.019 nan 8.230 nan 0.000 0.448 108 V N 1.182 121.177 119.914 0.134 0.000 2.448 108 V HA 0.140 4.260 4.120 -0.000 0.000 0.295 108 V C -0.045 176.179 176.094 0.216 0.000 1.025 108 V CA -0.745 61.685 62.300 0.216 0.000 0.859 108 V CB 1.808 33.709 31.823 0.131 0.000 0.988 108 V HN 0.911 nan 8.190 nan 0.000 0.431 109 C N 9.333 128.899 119.300 0.443 0.000 2.648 109 C HA 0.182 4.642 4.460 -0.000 0.000 0.406 109 C C 0.168 175.224 174.990 0.109 0.000 1.406 109 C CA -0.839 58.392 59.018 0.355 0.000 1.610 109 C CB 0.130 28.062 27.740 0.320 0.000 2.451 109 C HN 0.839 nan 8.230 nan 0.000 0.608 110 P HA -0.138 nan 4.420 nan 0.000 0.222 110 P C 0.189 177.414 177.300 -0.125 0.000 1.147 110 P CA 0.996 63.897 63.100 -0.331 0.000 0.790 110 P CB -0.193 31.105 31.700 -0.671 0.000 0.780 111 N N 1.012 119.698 118.700 -0.025 0.000 2.431 111 N HA -0.003 4.737 4.740 -0.000 0.000 0.265 111 N C 1.210 176.892 175.510 0.287 0.000 1.184 111 N CA 0.293 53.468 53.050 0.208 0.000 0.943 111 N CB 0.454 39.163 38.487 0.368 0.000 1.080 111 N HN -0.055 nan 8.380 nan 0.000 0.477 112 S N 3.174 118.996 115.700 0.203 0.000 2.383 112 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 112 S C 1.389 176.143 174.600 0.255 0.000 1.026 112 S CA 0.952 59.268 58.200 0.193 0.000 0.981 112 S CB -0.386 62.854 63.200 0.067 0.000 0.818 112 S HN 0.666 nan 8.310 nan 0.000 0.472 113 N N 0.772 119.574 118.700 0.169 0.000 2.501 113 N HA 0.075 4.815 4.740 -0.000 0.000 0.195 113 N C -0.060 175.508 175.510 0.096 0.000 1.213 113 N CA -0.062 53.062 53.050 0.124 0.000 0.864 113 N CB -0.489 38.052 38.487 0.090 0.000 0.999 113 N HN 0.576 nan 8.380 nan 0.000 0.454 114 C N 0.304 119.654 119.300 0.082 0.000 2.585 114 C HA 0.187 4.647 4.460 -0.000 0.000 0.406 114 C C 2.190 177.087 174.990 -0.154 0.000 1.312 114 C CA -0.897 58.091 59.018 -0.049 0.000 1.924 114 C CB -1.086 26.577 27.740 -0.129 0.000 2.578 114 C HN 0.448 nan 8.230 nan 0.000 0.580 115 I N 5.114 125.615 120.570 -0.115 0.000 2.567 115 I HA -0.100 4.070 4.170 -0.000 0.000 0.257 115 I C 2.325 178.280 176.117 -0.270 0.000 1.184 115 I CA 2.303 63.519 61.300 -0.141 0.000 1.451 115 I CB -0.477 37.463 38.000 -0.101 0.000 1.089 115 I HN 0.977 nan 8.210 nan 0.000 0.441 116 S N 0.018 115.460 115.700 -0.431 0.000 2.440 116 S HA -0.229 4.241 4.470 -0.000 0.000 0.238 116 S C 1.808 176.234 174.600 -0.290 0.000 1.010 116 S CA 1.005 58.900 58.200 -0.508 0.000 0.972 116 S CB -0.664 62.253 63.200 -0.472 0.000 0.774 116 S HN 0.541 nan 8.310 nan 0.000 0.501 117 H N 2.035 121.057 119.070 -0.080 0.000 2.276 117 H HA 0.286 4.842 4.556 -0.000 0.000 0.307 117 H C 2.794 178.092 175.328 -0.050 0.000 1.061 117 H CA 1.367 57.388 56.048 -0.044 0.000 1.336 117 H CB -1.251 28.500 29.762 -0.018 0.000 1.396 117 H HN 0.559 nan 8.280 nan 0.000 0.503 118 A N 1.768 124.638 122.820 0.084 0.000 1.972 118 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 118 A C 1.121 178.697 177.584 -0.013 0.000 1.169 118 A CA 0.963 53.016 52.037 0.028 0.000 0.635 118 A CB -0.065 18.946 19.000 0.020 0.000 0.810 118 A HN 0.262 nan 8.150 nan 0.000 0.446 119 E N -0.211 119.955 120.200 -0.057 0.000 2.283 119 E HA 0.320 4.669 4.350 -0.000 0.000 0.267 119 E C -2.501 174.055 176.600 -0.072 0.000 1.045 119 E CA -2.242 54.116 56.400 -0.071 0.000 0.884 119 E CB 0.266 29.903 29.700 -0.105 0.000 1.106 119 E HN 0.145 nan 8.360 nan 0.000 0.408 120 P HA 0.093 nan 4.420 nan 0.000 0.238 120 P C -0.601 176.673 177.300 -0.044 0.000 1.794 120 P CA -0.091 62.987 63.100 -0.036 0.000 1.088 120 P CB -0.181 31.508 31.700 -0.019 0.000 1.923 121 V N -1.231 118.641 119.914 -0.071 0.000 3.049 121 V HA 0.568 4.688 4.120 -0.000 0.000 0.309 121 V C -0.147 175.927 176.094 -0.034 0.000 1.148 121 V CA -0.979 61.285 62.300 -0.060 0.000 0.990 121 V CB 1.835 33.580 31.823 -0.131 0.000 1.039 121 V HN 0.109 nan 8.190 nan 0.000 0.430 122 S N 2.595 118.313 115.700 0.029 0.000 2.548 122 S HA 0.522 4.992 4.470 -0.000 0.000 0.277 122 S C 0.585 175.246 174.600 0.101 0.000 1.315 122 S CA 0.021 58.257 58.200 0.060 0.000 1.050 122 S CB 0.962 64.202 63.200 0.067 0.000 0.918 122 S HN 1.398 nan 8.310 nan 0.000 0.497 123 S N 2.172 117.933 115.700 0.102 0.000 2.617 123 S HA 0.670 5.140 4.470 -0.000 0.000 0.259 123 S C -0.071 174.574 174.600 0.075 0.000 1.301 123 S CA -0.491 57.772 58.200 0.104 0.000 0.984 123 S CB 0.752 64.066 63.200 0.190 0.000 0.954 123 S HN 1.090 nan 8.310 nan 0.000 0.572 124 S N -0.037 115.580 115.700 -0.139 0.000 2.602 124 S HA 0.590 5.060 4.470 -0.000 0.000 0.301 124 S C -1.577 172.784 174.600 -0.398 0.000 1.091 124 S CA -0.998 57.150 58.200 -0.086 0.000 0.895 124 S CB -0.238 62.934 63.200 -0.046 0.000 1.090 124 S HN 0.592 nan 8.310 nan 0.000 0.449 125 F N 1.447 121.432 119.950 0.059 0.000 2.546 125 F HA 0.851 5.378 4.527 -0.000 0.000 0.320 125 F C 0.552 176.370 175.800 0.030 0.000 1.076 125 F CA -0.573 57.463 58.000 0.060 0.000 0.928 125 F CB 2.208 41.265 39.000 0.094 0.000 1.189 125 F HN 0.961 nan 8.300 nan 0.000 0.465 126 A N 2.220 125.144 122.820 0.174 0.000 2.269 126 A HA 0.660 4.980 4.320 -0.000 0.000 0.302 126 A C -0.647 177.001 177.584 0.108 0.000 1.266 126 A CA -0.553 51.539 52.037 0.092 0.000 0.894 126 A CB 0.083 19.104 19.000 0.035 0.000 1.147 126 A HN 0.555 nan 8.150 nan 0.000 0.537 127 V N 3.024 122.985 119.914 0.078 0.000 2.732 127 V HA 0.565 4.685 4.120 -0.000 0.000 0.297 127 V C 0.604 176.709 176.094 0.018 0.000 1.060 127 V CA -0.222 62.107 62.300 0.049 0.000 1.038 127 V CB 1.163 33.004 31.823 0.031 0.000 1.003 127 V HN 0.932 nan 8.190 nan 0.000 0.481 128 R N 3.135 123.634 120.500 -0.002 0.000 2.658 128 R HA 0.253 4.593 4.340 -0.000 0.000 0.287 128 R C -0.742 175.535 176.300 -0.038 0.000 1.209 128 R CA -0.696 55.395 56.100 -0.015 0.000 1.046 128 R CB 1.053 31.348 30.300 -0.009 0.000 1.247 128 R HN 0.783 nan 8.270 nan 0.000 0.405 129 K N 3.856 124.232 120.400 -0.040 0.000 2.447 129 K HA -0.017 4.303 4.320 -0.000 0.000 0.281 129 K C 0.409 176.981 176.600 -0.047 0.000 1.031 129 K CA 0.317 56.571 56.287 -0.055 0.000 1.019 129 K CB 0.832 33.309 32.500 -0.039 0.000 0.918 129 K HN 0.647 nan 8.250 nan 0.000 0.476 130 R N 2.986 123.451 120.500 -0.059 0.000 2.076 130 R HA 0.153 4.493 4.340 -0.000 0.000 0.203 130 R C 0.732 177.013 176.300 -0.032 0.000 1.229 130 R CA 1.055 57.130 56.100 -0.042 0.000 1.094 130 R CB 0.248 30.522 30.300 -0.043 0.000 0.991 130 R HN 0.661 nan 8.270 nan 0.000 0.471 131 A N -0.914 121.886 122.820 -0.033 0.000 2.680 131 A HA 0.201 4.521 4.320 -0.000 0.000 0.183 131 A C 0.093 177.667 177.584 -0.017 0.000 1.506 131 A CA 0.417 52.442 52.037 -0.020 0.000 1.119 131 A CB 0.395 19.388 19.000 -0.012 0.000 1.424 131 A HN 0.595 nan 8.150 nan 0.000 0.540 132 N N -0.722 117.961 118.700 -0.029 0.000 2.476 132 N HA -0.040 4.700 4.740 -0.000 0.000 0.327 132 N C -0.348 175.136 175.510 -0.043 0.000 0.880 132 N CA 0.451 53.489 53.050 -0.019 0.000 1.291 132 N CB -0.125 38.364 38.487 0.004 0.000 2.379 132 N HN 0.322 nan 8.380 nan 0.000 1.159 133 D N 1.454 121.809 120.400 -0.074 0.000 2.268 133 D HA 0.301 4.941 4.640 -0.000 0.000 0.249 133 D C -0.405 175.685 176.300 -0.350 0.000 1.008 133 D CA -0.411 53.468 54.000 -0.201 0.000 0.939 133 D CB 1.568 42.345 40.800 -0.039 0.000 1.170 133 D HN 0.037 nan 8.370 nan 0.000 0.468 134 I N 0.759 120.871 120.570 -0.763 0.000 2.428 134 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 134 I C 0.615 176.592 176.117 -0.234 0.000 1.019 134 I CA -1.020 60.017 61.300 -0.437 0.000 1.351 134 I CB 0.413 38.160 38.000 -0.421 0.000 1.412 134 I HN 0.507 nan 8.210 nan 0.000 0.513 135 A N 7.844 130.606 122.820 -0.096 0.000 2.290 135 A HA 0.761 5.081 4.320 -0.000 0.000 0.310 135 A C -0.467 177.140 177.584 0.038 0.000 1.202 135 A CA -0.522 51.507 52.037 -0.013 0.000 0.837 135 A CB 0.572 19.562 19.000 -0.016 0.000 1.139 135 A HN 0.693 nan 8.150 nan 0.000 0.509 136 L N 2.425 123.712 121.223 0.107 0.000 2.325 136 L HA 0.492 4.831 4.340 -0.000 0.000 0.281 136 L C 0.104 177.156 176.870 0.303 0.000 1.004 136 L CA -0.461 54.498 54.840 0.198 0.000 0.823 136 L CB 1.800 43.940 42.059 0.134 0.000 1.236 136 L HN 0.741 nan 8.230 nan 0.000 0.415 137 K N 2.472 123.036 120.400 0.274 0.000 2.235 137 K HA 0.330 4.650 4.320 -0.000 0.000 0.266 137 K C -0.727 176.012 176.600 0.231 0.000 0.980 137 K CA -0.547 55.854 56.287 0.190 0.000 0.849 137 K CB 1.632 34.160 32.500 0.046 0.000 1.098 137 K HN 0.666 nan 8.250 nan 0.000 0.445 138 C N 5.207 124.640 119.300 0.222 0.000 2.629 138 C HA 0.087 4.547 4.460 -0.000 0.000 0.410 138 C C 1.818 176.686 174.990 -0.202 0.000 1.339 138 C CA -0.068 58.881 59.018 -0.115 0.000 1.810 138 C CB -0.379 27.437 27.740 0.127 0.000 2.549 138 C HN 1.096 nan 8.230 nan 0.000 0.589 139 K N 3.319 123.489 120.400 -0.384 0.000 2.211 139 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 139 K C 0.687 176.966 176.600 -0.535 0.000 1.047 139 K CA 2.112 58.134 56.287 -0.441 0.000 0.935 139 K CB -0.084 32.071 32.500 -0.576 0.000 0.728 139 K HN 0.897 nan 8.250 nan 0.000 0.452 140 Y N -0.054 120.152 120.300 -0.158 0.000 2.186 140 Y HA -0.095 4.455 4.550 -0.000 0.000 0.286 140 Y C 2.675 178.539 175.900 -0.060 0.000 1.109 140 Y CA 0.931 58.969 58.100 -0.103 0.000 1.099 140 Y CB -0.684 37.703 38.460 -0.121 0.000 1.030 140 Y HN 0.303 nan 8.280 nan 0.000 0.495 141 C N 0.203 119.581 119.300 0.129 0.000 2.539 141 C HA 0.129 4.589 4.460 -0.000 0.000 0.271 141 C C 1.004 176.021 174.990 0.044 0.000 1.412 141 C CA 0.127 59.201 59.018 0.093 0.000 1.729 141 C CB -1.533 26.287 27.740 0.133 0.000 1.739 141 C HN 0.707 nan 8.230 nan 0.000 0.570 142 E N -0.416 119.789 120.200 0.009 0.000 3.547 142 E HA -0.242 4.108 4.350 -0.000 0.000 0.300 142 E C -0.057 176.510 176.600 -0.056 0.000 0.857 142 E CA 0.979 57.361 56.400 -0.030 0.000 1.039 142 E CB -1.073 28.606 29.700 -0.036 0.000 1.524 142 E HN 0.788 nan 8.360 nan 0.000 0.457 143 K N 0.950 121.312 120.400 -0.063 0.000 2.154 143 K HA 0.323 4.643 4.320 -0.000 0.000 0.264 143 K C 0.086 176.391 176.600 -0.492 0.000 1.008 143 K CA -0.040 56.081 56.287 -0.277 0.000 0.937 143 K CB 0.921 33.242 32.500 -0.298 0.000 1.002 143 K HN 0.053 nan 8.250 nan 0.000 0.469 144 E N 2.029 121.861 120.200 -0.614 0.000 2.171 144 E HA 0.342 4.692 4.350 -0.000 0.000 0.271 144 E C -1.353 174.839 176.600 -0.680 0.000 0.916 144 E CA -0.573 55.553 56.400 -0.456 0.000 0.774 144 E CB 0.723 30.309 29.700 -0.189 0.000 1.128 144 E HN 0.249 nan 8.360 nan 0.000 0.403 145 F N 0.826 120.825 119.950 0.081 0.000 2.631 145 F HA 0.376 4.903 4.527 -0.000 0.000 0.328 145 F C 0.369 176.194 175.800 0.043 0.000 1.067 145 F CA -1.066 56.968 58.000 0.057 0.000 0.969 145 F CB 1.787 40.818 39.000 0.051 0.000 1.332 145 F HN 0.232 nan 8.300 nan 0.000 0.490 146 S N -0.294 115.562 115.700 0.261 0.000 2.489 146 S HA 0.127 4.597 4.470 -0.000 0.000 0.277 146 S C 1.109 175.859 174.600 0.249 0.000 1.230 146 S CA -0.408 57.911 58.200 0.199 0.000 1.053 146 S CB -0.195 63.108 63.200 0.172 0.000 0.955 146 S HN 0.814 nan 8.310 nan 0.000 0.488 147 H N 3.565 122.652 119.070 0.028 0.000 2.496 147 H HA -0.162 4.394 4.556 -0.000 0.000 0.296 147 H C 1.824 177.143 175.328 -0.014 0.000 1.107 147 H CA 1.734 57.772 56.048 -0.018 0.000 1.263 147 H CB -0.153 29.590 29.762 -0.032 0.000 1.369 147 H HN 0.637 nan 8.280 nan 0.000 0.541 148 N N 1.315 120.047 118.700 0.053 0.000 2.058 148 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 148 N C 1.890 177.373 175.510 -0.045 0.000 1.037 148 N CA 2.002 54.989 53.050 -0.105 0.000 0.848 148 N CB -0.450 38.048 38.487 0.018 0.000 1.021 148 N HN 0.270 nan 8.380 nan 0.000 0.422 149 V N 0.079 120.004 119.914 0.020 0.000 2.295 149 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 149 V C 2.420 178.470 176.094 -0.072 0.000 1.049 149 V CA 1.506 63.802 62.300 -0.006 0.000 1.024 149 V CB -0.617 31.234 31.823 0.047 0.000 0.648 149 V HN 0.223 nan 8.190 nan 0.000 0.447 150 V N -0.112 119.750 119.914 -0.086 0.000 2.407 150 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 150 V C 1.574 177.591 176.094 -0.129 0.000 1.055 150 V CA 1.259 63.451 62.300 -0.180 0.000 1.049 150 V CB -0.648 31.032 31.823 -0.238 0.000 0.662 150 V HN 0.467 nan 8.190 nan 0.000 0.455 151 L N 1.188 122.359 121.223 -0.086 0.000 2.650 151 L HA 0.320 4.660 4.340 -0.000 0.000 0.239 151 L C 0.562 177.406 176.870 -0.043 0.000 1.412 151 L CA 0.325 55.141 54.840 -0.040 0.000 1.219 151 L CB -0.568 41.468 42.059 -0.039 0.000 1.534 151 L HN 0.293 nan 8.230 nan 0.000 0.430 152 A N 0.659 123.447 122.820 -0.053 0.000 3.165 152 A HA 0.283 4.603 4.320 -0.000 0.000 0.212 152 A C -0.055 177.498 177.584 -0.051 0.000 0.935 152 A CA -0.603 51.404 52.037 -0.050 0.000 1.100 152 A CB -0.030 18.937 19.000 -0.055 0.000 1.260 152 A HN 0.496 nan 8.150 nan 0.000 0.532 153 N N 0.000 118.679 118.700 -0.036 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 153 N CB 0.000 38.490 38.487 0.005 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667