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 2xuy_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 R N -0.090 120.413 120.500 0.006 0.000 2.210 3 R HA 0.110 4.450 4.340 -0.000 0.000 0.203 3 R C 1.984 178.288 176.300 0.006 0.000 1.010 3 R CA 1.029 57.131 56.100 0.004 0.000 1.008 3 R CB 0.096 30.394 30.300 -0.003 0.000 0.923 3 R HN 0.710 nan 8.270 nan 0.000 0.469 4 R N -0.259 120.245 120.500 0.006 0.000 2.043 4 R HA 0.072 4.412 4.340 -0.000 0.000 0.221 4 R C 0.480 176.787 176.300 0.012 0.000 1.196 4 R CA 0.793 56.897 56.100 0.007 0.000 0.949 4 R CB -0.046 30.257 30.300 0.005 0.000 0.838 4 R HN -0.107 nan 8.270 nan 0.000 0.446 5 R N 0.400 120.907 120.500 0.012 0.000 2.691 5 R HA 0.264 4.604 4.340 -0.000 0.000 0.259 5 R C -0.048 176.263 176.300 0.018 0.000 1.048 5 R CA -0.576 55.533 56.100 0.014 0.000 1.086 5 R CB 0.550 30.857 30.300 0.010 0.000 1.166 5 R HN 0.004 nan 8.270 nan 0.000 0.526 6 R N 1.517 122.028 120.500 0.018 0.000 4.164 6 R HA 0.249 4.589 4.340 -0.000 0.000 0.195 6 R C -0.079 176.229 176.300 0.013 0.000 1.712 6 R CA 0.705 56.817 56.100 0.020 0.000 1.457 6 R CB -0.897 29.415 30.300 0.019 0.000 1.387 6 R HN 0.768 nan 8.270 nan 0.000 0.785 7 A N 1.723 124.550 122.820 0.012 0.000 5.578 7 A HA -0.320 4.000 4.320 -0.000 0.000 0.312 7 A C 0.080 177.666 177.584 0.003 0.000 1.861 7 A CA 1.374 53.415 52.037 0.006 0.000 0.719 7 A CB -0.791 18.212 19.000 0.004 0.000 1.323 7 A HN 0.663 nan 8.150 nan 0.000 0.387 8 E N -3.312 116.887 120.200 -0.001 0.000 2.644 8 E HA 0.333 4.683 4.350 -0.000 0.000 0.271 8 E C -1.093 175.503 176.600 -0.006 0.000 1.143 8 E CA 0.532 56.931 56.400 -0.003 0.000 0.570 8 E CB -0.407 29.292 29.700 -0.001 0.000 1.136 8 E HN 1.418 nan 8.360 nan 0.000 0.428 9 V N 4.736 124.645 119.914 -0.008 0.000 2.452 9 V HA 0.053 4.173 4.120 -0.000 0.000 0.286 9 V C 1.593 177.681 176.094 -0.010 0.000 0.995 9 V CA 0.545 62.838 62.300 -0.012 0.000 1.116 9 V CB 0.127 31.941 31.823 -0.015 0.000 0.954 9 V HN 0.524 nan 8.190 nan 0.000 0.473 10 R N 3.262 123.755 120.500 -0.011 0.000 3.073 10 R HA 0.176 4.516 4.340 -0.000 0.000 0.290 10 R C -0.011 176.284 176.300 -0.008 0.000 1.130 10 R CA -0.147 55.947 56.100 -0.009 0.000 1.186 10 R CB 0.238 30.532 30.300 -0.011 0.000 1.166 10 R HN 0.693 nan 8.270 nan 0.000 0.563 11 Q N 0.751 120.548 119.800 -0.005 0.000 2.309 11 Q HA 0.291 4.631 4.340 -0.000 0.000 0.254 11 Q C -1.408 174.592 176.000 -0.000 0.000 0.938 11 Q CA -0.257 55.545 55.803 -0.002 0.000 0.789 11 Q CB 1.463 30.201 28.738 0.001 0.000 1.313 11 Q HN 0.440 nan 8.270 nan 0.000 0.438 12 L N 1.798 123.021 121.223 0.000 0.000 2.467 12 L HA 0.285 4.625 4.340 -0.000 0.000 0.270 12 L C 0.462 177.338 176.870 0.010 0.000 1.205 12 L CA -0.098 54.744 54.840 0.003 0.000 0.828 12 L CB 0.420 42.479 42.059 0.001 0.000 1.101 12 L HN 0.573 nan 8.230 nan 0.000 0.479 13 Q N 3.181 122.989 119.800 0.013 0.000 2.271 13 Q HA 0.377 4.717 4.340 -0.000 0.000 0.258 13 Q C -2.371 173.647 176.000 0.029 0.000 0.936 13 Q CA -1.863 53.952 55.803 0.020 0.000 0.909 13 Q CB 1.585 30.335 28.738 0.019 0.000 1.253 13 Q HN 0.299 nan 8.270 nan 0.000 0.440 14 P HA -0.160 nan 4.420 nan 0.000 0.271 14 P C -0.851 176.492 177.300 0.071 0.000 1.197 14 P CA 0.225 63.357 63.100 0.054 0.000 0.777 14 P CB 0.407 32.141 31.700 0.057 0.000 0.827 15 D N 0.898 121.356 120.400 0.096 0.000 2.449 15 D HA -0.053 4.587 4.640 -0.000 0.000 0.236 15 D C 0.460 176.851 176.300 0.152 0.000 1.149 15 D CA 0.396 54.485 54.000 0.147 0.000 0.878 15 D CB 0.302 41.221 40.800 0.197 0.000 1.198 15 D HN 0.212 nan 8.370 nan 0.000 0.446 16 L N 2.515 123.837 121.223 0.164 0.000 2.688 16 L HA 0.146 4.486 4.340 -0.000 0.000 0.234 16 L C 0.742 177.664 176.870 0.088 0.000 1.192 16 L CA -0.352 54.553 54.840 0.109 0.000 0.984 16 L CB -0.070 42.042 42.059 0.089 0.000 1.232 16 L HN 0.266 nan 8.230 nan 0.000 0.465 17 V N -2.525 117.486 119.914 0.161 0.000 3.229 17 V HA 0.054 4.174 4.120 -0.000 0.000 0.239 17 V C 0.866 177.029 176.094 0.115 0.000 1.390 17 V CA 0.348 62.700 62.300 0.088 0.000 1.231 17 V CB 0.285 32.158 31.823 0.083 0.000 1.025 17 V HN 0.249 nan 8.190 nan 0.000 0.461 18 Y N 0.541 120.867 120.300 0.043 0.000 2.499 18 Y HA 0.577 5.127 4.550 0.000 0.000 0.253 18 Y C 1.758 177.686 175.900 0.046 0.000 1.105 18 Y CA -0.161 57.965 58.100 0.044 0.000 1.240 18 Y CB 0.597 39.097 38.460 0.068 0.000 1.289 18 Y HN 0.256 nan 8.280 nan 0.000 0.534 19 G N 1.386 110.314 108.800 0.213 0.000 2.273 19 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.280 19 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.280 19 G C -0.488 174.487 174.900 0.126 0.000 1.047 19 G CA 0.560 45.739 45.100 0.132 0.000 0.869 19 G HN 0.301 nan 8.290 nan 0.000 0.502 20 D N 0.009 120.491 120.400 0.136 0.000 2.414 20 D HA 0.437 5.077 4.640 -0.000 0.000 0.232 20 D C 1.885 178.221 176.300 0.060 0.000 1.070 20 D CA 0.063 54.118 54.000 0.091 0.000 0.839 20 D CB 1.507 42.345 40.800 0.064 0.000 1.079 20 D HN 0.325 nan 8.370 nan 0.000 0.521 21 V N 3.339 123.286 119.914 0.055 0.000 2.252 21 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 21 V C 2.445 178.565 176.094 0.043 0.000 1.056 21 V CA 1.126 63.451 62.300 0.042 0.000 1.022 21 V CB -1.048 30.797 31.823 0.036 0.000 0.641 21 V HN 0.566 nan 8.190 nan 0.000 0.445 22 L N -0.483 120.780 121.223 0.067 0.000 2.275 22 L HA -0.062 4.278 4.340 -0.000 0.000 0.215 22 L C 2.443 179.407 176.870 0.156 0.000 1.119 22 L CA 1.041 55.947 54.840 0.109 0.000 0.790 22 L CB -0.036 42.103 42.059 0.134 0.000 0.919 22 L HN 0.226 nan 8.230 nan 0.000 0.443 23 V N -0.130 119.806 119.914 0.036 0.000 2.307 23 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 23 V C 2.703 178.687 176.094 -0.183 0.000 1.045 23 V CA 2.179 64.357 62.300 -0.203 0.000 1.024 23 V CB -0.694 30.959 31.823 -0.284 0.000 0.651 23 V HN 0.724 nan 8.190 nan 0.000 0.449 24 T N -0.752 113.754 114.554 -0.079 0.000 2.720 24 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 24 T C 1.948 176.607 174.700 -0.068 0.000 1.037 24 T CA 1.573 63.631 62.100 -0.069 0.000 1.144 24 T CB -0.619 68.242 68.868 -0.013 0.000 0.864 24 T HN 0.469 nan 8.240 nan 0.000 0.444 25 A N 1.304 124.117 122.820 -0.013 0.000 1.865 25 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 25 A C 2.073 179.654 177.584 -0.004 0.000 1.191 25 A CA 1.654 53.690 52.037 -0.001 0.000 0.623 25 A CB -1.288 17.732 19.000 0.033 0.000 0.826 25 A HN 0.478 nan 8.150 nan 0.000 0.444 26 F N 0.203 120.091 119.950 -0.104 0.000 2.126 26 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 26 F C 1.953 177.612 175.800 -0.234 0.000 1.096 26 F CA 1.623 59.552 58.000 -0.119 0.000 1.255 26 F CB -0.300 38.684 39.000 -0.028 0.000 0.997 26 F HN 0.213 nan 8.300 nan 0.000 0.479 27 I N 0.148 120.509 120.570 -0.349 0.000 2.454 27 I HA -0.331 3.839 4.170 -0.000 0.000 0.254 27 I C 1.987 177.914 176.117 -0.317 0.000 1.156 27 I CA 1.035 62.070 61.300 -0.441 0.000 1.433 27 I CB -0.391 37.395 38.000 -0.357 0.000 1.082 27 I HN 0.208 nan 8.210 nan 0.000 0.432 28 N N 0.791 119.352 118.700 -0.232 0.000 2.171 28 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 28 N C 1.640 177.030 175.510 -0.200 0.000 1.021 28 N CA 0.967 53.914 53.050 -0.171 0.000 0.854 28 N CB -0.166 38.253 38.487 -0.113 0.000 0.994 28 N HN 0.251 nan 8.380 nan 0.000 0.426 29 K N 1.258 121.505 120.400 -0.256 0.000 2.281 29 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 29 K C 1.855 178.290 176.600 -0.274 0.000 1.046 29 K CA 0.493 56.633 56.287 -0.244 0.000 0.938 29 K CB -0.169 32.183 32.500 -0.246 0.000 0.737 29 K HN 0.319 nan 8.250 nan 0.000 0.458 30 I N 0.284 120.632 120.570 -0.370 0.000 2.716 30 I HA -0.006 4.164 4.170 -0.000 0.000 0.259 30 I C 1.541 177.553 176.117 -0.175 0.000 1.172 30 I CA 0.127 61.252 61.300 -0.291 0.000 1.478 30 I CB -0.628 37.168 38.000 -0.341 0.000 1.104 30 I HN 0.170 nan 8.210 nan 0.000 0.439 31 M N 2.026 121.530 119.600 -0.160 0.000 2.226 31 M HA 0.208 4.688 4.480 -0.000 0.000 0.324 31 M C -0.432 175.819 176.300 -0.081 0.000 1.112 31 M CA 0.669 55.907 55.300 -0.103 0.000 1.176 31 M CB 0.741 33.284 32.600 -0.094 0.000 1.430 31 M HN 0.033 nan 8.290 nan 0.000 0.462 32 R N 2.147 122.613 120.500 -0.057 0.000 2.566 32 R HA 0.211 4.551 4.340 -0.000 0.000 0.271 32 R C -1.100 175.181 176.300 -0.032 0.000 1.071 32 R CA -0.755 55.319 56.100 -0.044 0.000 0.915 32 R CB 1.325 31.602 30.300 -0.038 0.000 1.228 32 R HN 0.935 nan 8.270 nan 0.000 0.449 33 D N 1.074 121.458 120.400 -0.027 0.000 2.955 33 D HA -0.220 4.420 4.640 -0.000 0.000 0.226 33 D C 0.800 177.088 176.300 -0.020 0.000 1.178 33 D CA 1.824 55.812 54.000 -0.020 0.000 0.808 33 D CB -0.949 39.842 40.800 -0.016 0.000 1.099 33 D HN 1.117 nan 8.370 nan 0.000 0.421 34 G N 0.126 108.911 108.800 -0.025 0.000 2.168 34 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.257 34 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.257 34 G C 0.436 175.325 174.900 -0.018 0.000 0.997 34 G CA 0.675 45.762 45.100 -0.022 0.000 0.708 34 G HN 0.502 nan 8.290 nan 0.000 0.520 35 K N 0.311 120.699 120.400 -0.020 0.000 3.233 35 K HA 0.201 4.521 4.320 -0.000 0.000 0.283 35 K C 1.824 178.414 176.600 -0.016 0.000 1.209 35 K CA 0.257 56.536 56.287 -0.014 0.000 1.197 35 K CB 0.181 32.673 32.500 -0.013 0.000 1.431 35 K HN 0.410 nan 8.250 nan 0.000 0.326 36 K N 1.504 121.894 120.400 -0.017 0.000 2.089 36 K HA -0.295 4.025 4.320 -0.000 0.000 0.210 36 K C 1.820 178.420 176.600 -0.001 0.000 1.048 36 K CA 1.517 57.792 56.287 -0.019 0.000 0.926 36 K CB 0.007 32.499 32.500 -0.013 0.000 0.714 36 K HN 0.353 nan 8.250 nan 0.000 0.448 37 N N 0.968 119.677 118.700 0.014 0.000 2.000 37 N HA -0.225 4.515 4.740 -0.000 0.000 0.198 37 N C 1.942 177.471 175.510 0.032 0.000 1.057 37 N CA 1.789 54.860 53.050 0.035 0.000 0.858 37 N CB -0.279 38.227 38.487 0.032 0.000 1.057 37 N HN 0.183 nan 8.380 nan 0.000 0.423 38 L N 1.445 122.678 121.223 0.017 0.000 2.089 38 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 38 L C 2.268 179.141 176.870 0.005 0.000 1.079 38 L CA 2.272 57.121 54.840 0.014 0.000 0.758 38 L CB -1.005 41.055 42.059 0.002 0.000 0.891 38 L HN 0.294 nan 8.230 nan 0.000 0.433 39 A N -1.190 121.618 122.820 -0.019 0.000 2.067 39 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 39 A C 2.382 179.932 177.584 -0.056 0.000 1.156 39 A CA 1.189 53.197 52.037 -0.049 0.000 0.683 39 A CB -0.813 18.131 19.000 -0.093 0.000 0.808 39 A HN 0.580 nan 8.150 nan 0.000 0.455 40 A N 0.307 123.111 122.820 -0.026 0.000 1.872 40 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 40 A C 2.142 179.729 177.584 0.005 0.000 1.187 40 A CA 1.191 53.199 52.037 -0.049 0.000 0.614 40 A CB -0.441 18.651 19.000 0.154 0.000 0.826 40 A HN 0.528 nan 8.150 nan 0.000 0.442 41 R N -0.239 120.328 120.500 0.111 0.000 2.235 41 R HA -0.235 4.105 4.340 -0.000 0.000 0.222 41 R C 1.979 178.332 176.300 0.088 0.000 1.095 41 R CA 2.154 58.336 56.100 0.137 0.000 0.863 41 R CB -1.059 29.291 30.300 0.083 0.000 0.824 41 R HN 0.564 nan 8.270 nan 0.000 0.432 42 I N 0.030 120.629 120.570 0.048 0.000 2.130 42 I HA -0.405 3.765 4.170 -0.000 0.000 0.241 42 I C 2.467 178.614 176.117 0.050 0.000 1.023 42 I CA 1.876 63.200 61.300 0.041 0.000 1.293 42 I CB -0.619 37.399 38.000 0.029 0.000 1.001 42 I HN 0.205 nan 8.210 nan 0.000 0.407 43 F N 1.347 121.195 119.950 -0.169 0.000 2.091 43 F HA -0.299 4.228 4.527 -0.000 0.000 0.299 43 F C 2.403 178.097 175.800 -0.177 0.000 1.103 43 F CA 1.623 59.485 58.000 -0.230 0.000 1.228 43 F CB -0.772 37.940 39.000 -0.481 0.000 0.984 43 F HN 0.002 nan 8.300 nan 0.000 0.477 44 Y N 0.871 121.085 120.300 -0.143 0.000 2.181 44 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 44 Y C 2.418 178.212 175.900 -0.177 0.000 1.146 44 Y CA 1.416 59.369 58.100 -0.245 0.000 1.164 44 Y CB -1.413 37.013 38.460 -0.056 0.000 0.982 44 Y HN 0.086 nan 8.280 nan 0.000 0.515 45 D N -0.268 120.169 120.400 0.061 0.000 2.221 45 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 45 D C 2.167 178.459 176.300 -0.014 0.000 0.982 45 D CA 1.224 55.241 54.000 0.028 0.000 0.857 45 D CB -0.460 40.358 40.800 0.031 0.000 0.934 45 D HN 0.340 nan 8.370 nan 0.000 0.475 46 A N 0.482 123.267 122.820 -0.058 0.000 1.841 46 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 46 A C 2.490 180.028 177.584 -0.076 0.000 1.195 46 A CA 1.438 53.441 52.037 -0.057 0.000 0.611 46 A CB -1.068 17.904 19.000 -0.047 0.000 0.835 46 A HN 0.389 nan 8.150 nan 0.000 0.443 47 C N -0.122 119.070 119.300 -0.179 0.000 2.392 47 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 47 C C 2.673 177.648 174.990 -0.024 0.000 1.212 47 C CA 1.531 60.482 59.018 -0.113 0.000 1.791 47 C CB -1.374 26.298 27.740 -0.114 0.000 2.063 47 C HN 0.636 nan 8.230 nan 0.000 0.481 48 K N 0.531 120.920 120.400 -0.017 0.000 2.001 48 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 48 K C 1.688 178.295 176.600 0.012 0.000 1.048 48 K CA 1.041 57.328 56.287 -0.001 0.000 0.932 48 K CB -0.237 32.264 32.500 0.002 0.000 0.715 48 K HN 0.302 nan 8.250 nan 0.000 0.437 49 I N 1.584 122.163 120.570 0.015 0.000 2.850 49 I HA -0.169 4.001 4.170 -0.000 0.000 0.266 49 I C 1.884 178.035 176.117 0.058 0.000 1.257 49 I CA 0.990 62.312 61.300 0.037 0.000 1.465 49 I CB -0.831 37.186 38.000 0.029 0.000 1.091 49 I HN 0.174 nan 8.210 nan 0.000 0.467 50 I N 0.060 120.656 120.570 0.042 0.000 2.716 50 I HA -0.119 4.051 4.170 -0.000 0.000 0.259 50 I C 2.278 178.420 176.117 0.041 0.000 1.172 50 I CA 0.838 62.168 61.300 0.051 0.000 1.478 50 I CB -0.687 37.340 38.000 0.045 0.000 1.104 50 I HN 0.274 nan 8.210 nan 0.000 0.439 51 Q N 0.382 120.199 119.800 0.029 0.000 2.212 51 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 51 Q C 1.735 177.748 176.000 0.021 0.000 0.950 51 Q CA 0.662 56.478 55.803 0.022 0.000 0.863 51 Q CB 0.249 28.994 28.738 0.011 0.000 0.944 51 Q HN 0.460 nan 8.270 nan 0.000 0.465 52 E N 1.300 121.516 120.200 0.026 0.000 1.989 52 E HA -0.103 4.247 4.350 -0.000 0.000 0.214 52 E C 1.809 178.428 176.600 0.031 0.000 0.915 52 E CA 0.431 56.849 56.400 0.029 0.000 1.012 52 E CB -0.227 29.496 29.700 0.038 0.000 0.865 52 E HN 0.042 nan 8.360 nan 0.000 0.577 53 K N 0.159 120.584 120.400 0.043 0.000 2.030 53 K HA -0.155 4.165 4.320 -0.000 0.000 0.222 53 K C 1.610 178.224 176.600 0.023 0.000 1.056 53 K CA 1.422 57.729 56.287 0.034 0.000 0.957 53 K CB -1.078 31.448 32.500 0.042 0.000 0.727 53 K HN 0.315 nan 8.250 nan 0.000 0.452 54 T N -1.810 112.761 114.554 0.028 0.000 2.952 54 T HA 0.465 4.815 4.350 -0.000 0.000 0.286 54 T C 1.083 175.797 174.700 0.023 0.000 1.024 54 T CA -0.203 61.910 62.100 0.023 0.000 1.029 54 T CB 1.785 70.668 68.868 0.025 0.000 1.094 54 T HN 0.267 nan 8.240 nan 0.000 0.515 55 G N 1.337 110.149 108.800 0.019 0.000 2.777 55 G HA2 0.085 4.045 3.960 -0.000 0.000 0.211 55 G HA3 0.085 4.045 3.960 -0.000 0.000 0.211 55 G C 0.565 175.478 174.900 0.022 0.000 1.149 55 G CA -0.060 45.050 45.100 0.018 0.000 0.785 55 G HN 0.620 nan 8.290 nan 0.000 0.536 56 Q N 1.104 120.921 119.800 0.028 0.000 2.414 56 Q HA 0.082 4.422 4.340 -0.000 0.000 0.288 56 Q C -0.398 175.627 176.000 0.043 0.000 1.086 56 Q CA 0.473 56.297 55.803 0.036 0.000 0.943 56 Q CB 0.512 29.275 28.738 0.041 0.000 1.282 56 Q HN 0.389 nan 8.270 nan 0.000 0.438 57 E N 3.574 123.806 120.200 0.053 0.000 2.259 57 E HA 0.085 4.435 4.350 -0.000 0.000 0.281 57 E C -1.581 175.076 176.600 0.095 0.000 1.037 57 E CA -1.540 54.901 56.400 0.069 0.000 0.854 57 E CB 0.247 29.992 29.700 0.075 0.000 1.051 57 E HN 0.285 nan 8.360 nan 0.000 0.409 58 P HA -0.325 nan 4.420 nan 0.000 0.216 58 P C 1.474 178.847 177.300 0.121 0.000 1.167 58 P CA 1.137 64.296 63.100 0.099 0.000 0.914 58 P CB 0.234 31.986 31.700 0.086 0.000 0.793 59 L N 0.218 121.550 121.223 0.182 0.000 1.997 59 L HA -0.267 4.073 4.340 -0.000 0.000 0.227 59 L C 2.750 179.721 176.870 0.169 0.000 1.087 59 L CA 2.923 57.853 54.840 0.150 0.000 0.797 59 L CB -1.312 40.925 42.059 0.297 0.000 0.902 59 L HN -0.155 nan 8.230 nan 0.000 0.441 60 K N -0.764 119.721 120.400 0.140 0.000 2.052 60 K HA -0.210 4.110 4.320 -0.000 0.000 0.215 60 K C 1.787 178.443 176.600 0.094 0.000 1.053 60 K CA 2.383 58.732 56.287 0.104 0.000 0.934 60 K CB -0.885 31.662 32.500 0.079 0.000 0.717 60 K HN 0.379 nan 8.250 nan 0.000 0.450 61 V N 0.575 120.549 119.914 0.100 0.000 2.255 61 V HA -0.241 3.878 4.120 -0.000 0.000 0.247 61 V C 2.062 178.211 176.094 0.092 0.000 1.051 61 V CA 2.077 64.427 62.300 0.082 0.000 1.018 61 V CB -0.715 31.160 31.823 0.087 0.000 0.641 61 V HN 0.312 nan 8.190 nan 0.000 0.445 62 F N 1.874 121.800 119.950 -0.039 0.000 2.021 62 F HA -0.352 4.175 4.527 -0.000 0.000 0.297 62 F C 2.596 178.337 175.800 -0.098 0.000 1.152 62 F CA 2.719 60.661 58.000 -0.095 0.000 1.201 62 F CB -0.683 38.254 39.000 -0.105 0.000 0.951 62 F HN 0.110 nan 8.300 nan 0.000 0.504 63 K N 0.583 120.978 120.400 -0.010 0.000 2.077 63 K HA -0.333 3.987 4.320 -0.000 0.000 0.213 63 K C 2.103 178.622 176.600 -0.136 0.000 1.051 63 K CA 2.222 58.438 56.287 -0.118 0.000 0.929 63 K CB -0.954 31.570 32.500 0.041 0.000 0.715 63 K HN 0.550 nan 8.250 nan 0.000 0.451 64 Q N 0.050 119.814 119.800 -0.060 0.000 2.030 64 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 64 Q C 1.903 177.854 176.000 -0.082 0.000 0.986 64 Q CA 2.465 58.238 55.803 -0.049 0.000 0.843 64 Q CB -0.797 27.935 28.738 -0.009 0.000 0.904 64 Q HN 0.365 nan 8.270 nan 0.000 0.420 65 A N 0.186 122.943 122.820 -0.104 0.000 1.849 65 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 65 A C 2.374 179.860 177.584 -0.163 0.000 1.202 65 A CA 2.012 53.978 52.037 -0.117 0.000 0.629 65 A CB -1.403 17.526 19.000 -0.118 0.000 0.834 65 A HN 0.338 nan 8.150 nan 0.000 0.447 66 V N 0.323 120.047 119.914 -0.317 0.000 2.636 66 V HA -0.305 3.815 4.120 -0.000 0.000 0.258 66 V C 2.526 178.520 176.094 -0.166 0.000 1.092 66 V CA 2.729 64.840 62.300 -0.315 0.000 1.110 66 V CB -0.716 30.776 31.823 -0.552 0.000 0.685 66 V HN 0.827 nan 8.190 nan 0.000 0.481 67 E N 0.656 120.779 120.200 -0.129 0.000 2.021 67 E HA -0.155 4.195 4.350 -0.000 0.000 0.189 67 E C 1.913 178.495 176.600 -0.030 0.000 0.980 67 E CA 1.498 57.856 56.400 -0.070 0.000 0.803 67 E CB -0.359 29.306 29.700 -0.058 0.000 0.766 67 E HN 0.592 nan 8.360 nan 0.000 0.449 68 N N -0.011 118.674 118.700 -0.026 0.000 2.503 68 N HA -0.116 4.624 4.740 -0.000 0.000 0.189 68 N C 1.183 176.711 175.510 0.030 0.000 1.048 68 N CA 1.181 54.231 53.050 -0.000 0.000 0.905 68 N CB 0.162 38.647 38.487 -0.003 0.000 0.951 68 N HN 0.155 nan 8.380 nan 0.000 0.446 69 V N -0.167 119.774 119.914 0.046 0.000 3.661 69 V HA 0.073 4.193 4.120 -0.000 0.000 0.271 69 V C 0.777 176.996 176.094 0.208 0.000 1.315 69 V CA 0.032 62.415 62.300 0.138 0.000 1.072 69 V CB 0.074 31.996 31.823 0.165 0.000 0.830 69 V HN 0.083 nan 8.190 nan 0.000 0.443 70 K N 3.162 123.619 120.400 0.096 0.000 2.412 70 K HA 0.196 4.515 4.320 -0.000 0.000 0.281 70 K C -2.382 174.292 176.600 0.122 0.000 1.027 70 K CA -1.213 55.117 56.287 0.071 0.000 0.989 70 K CB 0.577 33.080 32.500 0.003 0.000 0.935 70 K HN 0.203 nan 8.250 nan 0.000 0.475 71 P HA 0.126 nan 4.420 nan 0.000 0.284 71 P C -0.327 177.016 177.300 0.073 0.000 1.253 71 P CA -0.324 62.869 63.100 0.155 0.000 0.800 71 P CB 1.558 33.409 31.700 0.252 0.000 0.961 72 R N 3.427 123.958 120.500 0.053 0.000 2.062 72 R HA 0.095 4.435 4.340 -0.000 0.000 0.229 72 R C 0.723 177.035 176.300 0.021 0.000 1.128 72 R CA 1.701 57.816 56.100 0.026 0.000 0.960 72 R CB -0.058 30.253 30.300 0.019 0.000 0.855 72 R HN 0.530 nan 8.270 nan 0.000 0.432 73 M N -0.970 118.650 119.600 0.032 0.000 2.773 73 M HA 0.291 4.771 4.480 -0.000 0.000 0.270 73 M C -1.280 175.048 176.300 0.047 0.000 1.238 73 M CA -0.957 54.358 55.300 0.026 0.000 0.832 73 M CB 2.731 35.340 32.600 0.016 0.000 1.672 73 M HN 0.101 nan 8.290 nan 0.000 0.480 74 E N -0.063 120.164 120.200 0.046 0.000 2.447 74 E HA 0.806 5.156 4.350 -0.000 0.000 0.258 74 E C -1.430 175.205 176.600 0.058 0.000 0.916 74 E CA -1.062 55.378 56.400 0.067 0.000 0.846 74 E CB 1.726 31.477 29.700 0.084 0.000 1.517 74 E HN 0.384 nan 8.360 nan 0.000 0.418 75 V N 0.235 120.191 119.914 0.070 0.000 2.417 75 V HA 0.590 4.710 4.120 -0.000 0.000 0.291 75 V C -0.363 175.777 176.094 0.076 0.000 1.024 75 V CA -0.822 61.523 62.300 0.074 0.000 0.861 75 V CB 0.724 32.595 31.823 0.080 0.000 0.985 75 V HN 0.539 nan 8.190 nan 0.000 0.436 76 R N 1.979 122.529 120.500 0.083 0.000 2.744 76 R HA 0.630 4.970 4.340 -0.000 0.000 0.279 76 R C -0.336 176.034 176.300 0.115 0.000 0.977 76 R CA -0.580 55.578 56.100 0.096 0.000 0.906 76 R CB 2.280 32.639 30.300 0.098 0.000 1.197 76 R HN 0.740 nan 8.270 nan 0.000 0.463 77 S N 1.224 116.986 115.700 0.103 0.000 2.584 77 S HA 0.258 4.728 4.470 -0.000 0.000 0.270 77 S C -0.074 174.589 174.600 0.105 0.000 1.346 77 S CA -0.052 58.194 58.200 0.077 0.000 1.018 77 S CB 0.694 63.919 63.200 0.040 0.000 0.899 77 S HN 0.361 nan 8.310 nan 0.000 0.542 78 R N 0.630 121.168 120.500 0.063 0.000 2.808 78 R HA 0.409 4.749 4.340 -0.000 0.000 0.272 78 R C -0.928 175.325 176.300 -0.079 0.000 0.995 78 R CA -0.904 55.214 56.100 0.030 0.000 0.917 78 R CB 0.978 31.337 30.300 0.099 0.000 1.217 78 R HN 0.571 nan 8.270 nan 0.000 0.471 79 R N 2.695 123.103 120.500 -0.152 0.000 2.404 79 R HA 0.407 4.747 4.340 -0.000 0.000 0.291 79 R C -0.502 175.648 176.300 -0.250 0.000 1.025 79 R CA 0.280 56.265 56.100 -0.192 0.000 0.991 79 R CB 0.959 31.142 30.300 -0.195 0.000 1.053 79 R HN 0.558 nan 8.270 nan 0.000 0.479 80 V N 0.331 120.094 119.914 -0.251 0.000 3.930 80 V HA 0.495 4.615 4.120 -0.000 0.000 0.172 80 V C 0.567 176.543 176.094 -0.197 0.000 1.399 80 V CA 0.466 62.612 62.300 -0.256 0.000 1.191 80 V CB -0.332 31.280 31.823 -0.353 0.000 1.204 80 V HN 0.888 nan 8.190 nan 0.000 0.584 81 G N -0.221 108.449 108.800 -0.217 0.000 2.435 81 G HA2 0.443 4.403 3.960 -0.000 0.000 0.228 81 G HA3 0.443 4.403 3.960 -0.000 0.000 0.228 81 G C -0.031 174.767 174.900 -0.170 0.000 1.198 81 G CA 0.108 45.111 45.100 -0.160 0.000 0.948 81 G HN 1.158 nan 8.290 nan 0.000 0.487 82 G N 0.422 109.142 108.800 -0.134 0.000 2.924 82 G HA2 0.639 4.599 3.960 -0.000 0.000 0.273 82 G HA3 0.639 4.599 3.960 -0.000 0.000 0.273 82 G C 0.146 174.956 174.900 -0.150 0.000 0.734 82 G CA 1.343 46.373 45.100 -0.116 0.000 2.065 82 G HN 1.781 nan 8.290 nan 0.000 0.580 83 A N 2.073 124.763 122.820 -0.218 0.000 2.518 83 A HA 0.440 4.760 4.320 -0.000 0.000 0.295 83 A C -0.445 176.946 177.584 -0.321 0.000 1.052 83 A CA -0.876 50.983 52.037 -0.298 0.000 0.824 83 A CB 0.598 19.281 19.000 -0.528 0.000 1.325 83 A HN 0.454 nan 8.150 nan 0.000 0.394 84 N N 2.251 120.850 118.700 -0.169 0.000 2.482 84 N HA 0.284 5.024 4.740 -0.000 0.000 0.242 84 N C -1.359 174.116 175.510 -0.059 0.000 1.100 84 N CA -0.169 52.818 53.050 -0.105 0.000 0.946 84 N CB 0.451 38.914 38.487 -0.040 0.000 1.227 84 N HN 0.530 nan 8.380 nan 0.000 0.508 85 Y N 1.949 122.100 120.300 -0.248 0.000 2.452 85 Y HA 0.066 4.616 4.550 -0.000 0.000 0.348 85 Y C 0.560 176.243 175.900 -0.362 0.000 0.985 85 Y CA -1.091 56.693 58.100 -0.526 0.000 1.214 85 Y CB 0.255 38.507 38.460 -0.346 0.000 1.136 85 Y HN 0.360 nan 8.280 nan 0.000 0.523 86 Q N 3.106 122.767 119.800 -0.233 0.000 2.381 86 Q HA 0.288 4.628 4.340 -0.000 0.000 0.243 86 Q C -0.430 175.630 176.000 0.100 0.000 1.154 86 Q CA -0.363 55.438 55.803 -0.003 0.000 0.899 86 Q CB 0.585 29.365 28.738 0.069 0.000 1.396 86 Q HN 0.298 nan 8.270 nan 0.000 0.485 87 V N 5.435 125.421 119.914 0.119 0.000 2.546 87 V HA 0.281 4.401 4.120 -0.000 0.000 0.284 87 V C -1.838 174.328 176.094 0.120 0.000 1.050 87 V CA -1.687 60.708 62.300 0.158 0.000 0.981 87 V CB 1.152 33.084 31.823 0.180 0.000 0.990 87 V HN 0.656 nan 8.190 nan 0.000 0.474 88 P HA 0.448 nan 4.420 nan 0.000 0.297 88 P C -1.122 176.202 177.300 0.040 0.000 1.331 88 P CA -0.450 62.691 63.100 0.067 0.000 0.803 88 P CB 1.080 32.815 31.700 0.058 0.000 0.929 89 M N 0.236 119.847 119.600 0.019 0.000 2.255 89 M HA 0.442 4.922 4.480 -0.000 0.000 0.275 89 M C -0.703 175.575 176.300 -0.036 0.000 1.050 89 M CA -0.816 54.473 55.300 -0.018 0.000 0.978 89 M CB 2.194 34.761 32.600 -0.056 0.000 1.761 89 M HN 0.038 nan 8.290 nan 0.000 0.479 90 E N 1.788 121.965 120.200 -0.039 0.000 3.225 90 E HA 0.015 4.365 4.350 -0.000 0.000 0.289 90 E C -0.421 176.148 176.600 -0.051 0.000 0.885 90 E CA 0.435 56.811 56.400 -0.040 0.000 0.986 90 E CB 0.258 29.930 29.700 -0.047 0.000 0.971 90 E HN 0.468 nan 8.360 nan 0.000 0.508 91 V N 2.500 122.395 119.914 -0.033 0.000 2.904 91 V HA 0.130 4.250 4.120 -0.000 0.000 0.305 91 V C 0.493 176.557 176.094 -0.051 0.000 1.067 91 V CA -0.522 61.756 62.300 -0.036 0.000 1.044 91 V CB 1.759 33.572 31.823 -0.016 0.000 1.050 91 V HN 0.644 nan 8.190 nan 0.000 0.475 92 S N 3.801 119.466 115.700 -0.058 0.000 2.499 92 S HA 0.327 4.797 4.470 -0.000 0.000 0.279 92 S C -1.012 173.557 174.600 -0.053 0.000 1.219 92 S CA -1.418 56.746 58.200 -0.061 0.000 1.062 92 S CB 1.236 64.397 63.200 -0.066 0.000 0.978 92 S HN 0.672 nan 8.310 nan 0.000 0.489 93 P HA -0.232 nan 4.420 nan 0.000 0.216 93 P C 1.069 178.340 177.300 -0.049 0.000 1.157 93 P CA 1.393 64.467 63.100 -0.042 0.000 0.880 93 P CB 0.062 31.742 31.700 -0.034 0.000 0.791 94 R N -0.068 120.404 120.500 -0.048 0.000 2.148 94 R HA -0.181 4.159 4.340 -0.000 0.000 0.230 94 R C 2.781 179.040 176.300 -0.068 0.000 1.120 94 R CA 2.072 58.142 56.100 -0.051 0.000 0.902 94 R CB -1.067 29.206 30.300 -0.044 0.000 0.839 94 R HN 0.120 nan 8.270 nan 0.000 0.431 95 R N 1.149 121.604 120.500 -0.073 0.000 2.103 95 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 95 R C 2.329 178.550 176.300 -0.132 0.000 1.142 95 R CA 2.041 58.083 56.100 -0.097 0.000 0.960 95 R CB -0.174 30.076 30.300 -0.083 0.000 0.858 95 R HN 0.413 nan 8.270 nan 0.000 0.439 96 Q N -0.086 119.651 119.800 -0.105 0.000 2.173 96 Q HA -0.297 4.043 4.340 -0.000 0.000 0.208 96 Q C 2.151 178.063 176.000 -0.147 0.000 0.989 96 Q CA 2.119 57.855 55.803 -0.112 0.000 0.872 96 Q CB -0.159 28.540 28.738 -0.066 0.000 0.909 96 Q HN 0.557 nan 8.270 nan 0.000 0.420 97 Q N 0.330 120.056 119.800 -0.122 0.000 1.969 97 Q HA -0.143 4.197 4.340 -0.000 0.000 0.198 97 Q C 2.157 178.061 176.000 -0.160 0.000 0.978 97 Q CA 1.605 57.336 55.803 -0.119 0.000 0.830 97 Q CB 0.058 28.748 28.738 -0.080 0.000 0.896 97 Q HN 0.266 nan 8.270 nan 0.000 0.431 98 S N 1.373 116.979 115.700 -0.157 0.000 2.393 98 S HA -0.251 4.219 4.470 -0.000 0.000 0.234 98 S C 1.942 176.359 174.600 -0.305 0.000 1.064 98 S CA 1.759 59.851 58.200 -0.180 0.000 1.088 98 S CB -0.574 62.531 63.200 -0.159 0.000 0.939 98 S HN 0.350 nan 8.310 nan 0.000 0.448 99 L N 1.005 121.965 121.223 -0.439 0.000 1.988 99 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 99 L C 2.917 179.222 176.870 -0.942 0.000 1.071 99 L CA 1.292 55.593 54.840 -0.898 0.000 0.744 99 L CB -0.817 40.620 42.059 -1.037 0.000 0.893 99 L HN 0.374 nan 8.230 nan 0.000 0.433 100 A N 0.091 122.614 122.820 -0.495 0.000 1.908 100 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 100 A C 2.242 179.793 177.584 -0.056 0.000 1.181 100 A CA 1.576 53.526 52.037 -0.145 0.000 0.627 100 A CB -0.787 18.161 19.000 -0.087 0.000 0.818 100 A HN 0.358 nan 8.150 nan 0.000 0.445 101 L N -1.320 119.856 121.223 -0.077 0.000 1.994 101 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 101 L C 2.825 179.715 176.870 0.034 0.000 1.071 101 L CA 2.007 56.888 54.840 0.069 0.000 0.745 101 L CB -0.754 41.337 42.059 0.053 0.000 0.892 101 L HN 0.491 nan 8.230 nan 0.000 0.431 102 R N -0.236 120.188 120.500 -0.127 0.000 2.094 102 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 102 R C 2.316 178.639 176.300 0.039 0.000 1.137 102 R CA 2.157 58.186 56.100 -0.118 0.000 0.943 102 R CB -0.259 29.895 30.300 -0.242 0.000 0.850 102 R HN 0.341 nan 8.270 nan 0.000 0.433 103 W N 0.624 121.941 121.300 0.027 0.000 2.358 103 W HA -0.187 4.473 4.660 -0.000 0.000 0.303 103 W C 2.092 178.643 176.519 0.052 0.000 1.208 103 W CA 0.244 57.606 57.345 0.029 0.000 1.274 103 W CB -1.072 28.399 29.460 0.019 0.000 1.138 103 W HN 0.196 nan 8.180 nan 0.000 0.515 104 L N 0.022 121.420 121.223 0.291 0.000 1.963 104 L HA -0.241 4.099 4.340 -0.000 0.000 0.220 104 L C 2.310 179.325 176.870 0.242 0.000 1.076 104 L CA 1.840 56.841 54.840 0.268 0.000 0.772 104 L CB -1.655 40.600 42.059 0.327 0.000 0.892 104 L HN -0.139 nan 8.230 nan 0.000 0.435 105 V N -0.377 119.653 119.914 0.193 0.000 2.255 105 V HA -0.349 3.771 4.120 -0.000 0.000 0.247 105 V C 2.593 178.738 176.094 0.084 0.000 1.051 105 V CA 1.819 64.165 62.300 0.077 0.000 1.018 105 V CB -0.677 31.116 31.823 -0.050 0.000 0.641 105 V HN 0.526 nan 8.190 nan 0.000 0.445 106 Q N -0.455 119.408 119.800 0.105 0.000 2.112 106 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 106 Q C 2.390 178.447 176.000 0.095 0.000 0.987 106 Q CA 1.932 57.797 55.803 0.102 0.000 0.858 106 Q CB -0.402 28.425 28.738 0.149 0.000 0.905 106 Q HN 0.711 nan 8.270 nan 0.000 0.420 107 A N 0.901 123.793 122.820 0.120 0.000 1.873 107 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 107 A C 2.300 179.934 177.584 0.083 0.000 1.186 107 A CA 1.415 53.506 52.037 0.090 0.000 0.616 107 A CB -0.836 18.222 19.000 0.098 0.000 0.823 107 A HN 0.401 nan 8.150 nan 0.000 0.442 108 A N 0.704 123.586 122.820 0.103 0.000 1.859 108 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 108 A C 1.827 179.451 177.584 0.067 0.000 1.198 108 A CA 1.851 53.948 52.037 0.099 0.000 0.629 108 A CB -0.848 18.228 19.000 0.127 0.000 0.830 108 A HN 0.563 nan 8.150 nan 0.000 0.446 109 N N -0.488 118.244 118.700 0.054 0.000 2.585 109 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 109 N C 1.631 177.160 175.510 0.032 0.000 1.102 109 N CA 0.995 54.065 53.050 0.034 0.000 0.920 109 N CB -0.171 38.330 38.487 0.023 0.000 0.963 109 N HN 0.696 nan 8.380 nan 0.000 0.447 110 Q N -0.028 119.796 119.800 0.040 0.000 2.354 110 Q HA 0.114 4.454 4.340 -0.000 0.000 0.203 110 Q C 0.574 176.594 176.000 0.033 0.000 0.933 110 Q CA 0.023 55.846 55.803 0.033 0.000 0.901 110 Q CB 0.507 29.265 28.738 0.032 0.000 1.007 110 Q HN 0.255 nan 8.270 nan 0.000 0.495 111 R N 0.704 121.229 120.500 0.042 0.000 2.980 111 R HA -0.046 4.294 4.340 -0.000 0.000 0.285 111 R C -1.582 174.741 176.300 0.038 0.000 1.072 111 R CA -0.416 55.712 56.100 0.047 0.000 1.203 111 R CB 0.028 30.366 30.300 0.063 0.000 1.163 111 R HN 0.098 nan 8.270 nan 0.000 0.545 112 P HA 0.041 nan 4.420 nan 0.000 0.259 112 P C -0.891 176.430 177.300 0.034 0.000 1.233 112 P CA 0.287 63.409 63.100 0.036 0.000 0.827 112 P CB 0.390 32.111 31.700 0.036 0.000 1.154 113 E N 1.513 121.737 120.200 0.040 0.000 2.529 113 E HA -0.054 4.296 4.350 -0.000 0.000 0.259 113 E C 1.101 177.705 176.600 0.007 0.000 0.966 113 E CA 0.310 56.723 56.400 0.022 0.000 0.937 113 E CB 0.899 30.590 29.700 -0.015 0.000 0.923 113 E HN 0.219 nan 8.360 nan 0.000 0.468 114 R N 2.417 122.921 120.500 0.006 0.000 2.092 114 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 114 R C 0.889 177.186 176.300 -0.004 0.000 1.140 114 R CA 0.968 57.071 56.100 0.004 0.000 0.910 114 R CB -0.177 30.127 30.300 0.007 0.000 0.822 114 R HN 0.395 nan 8.270 nan 0.000 0.433 115 R N 0.259 120.754 120.500 -0.010 0.000 2.643 115 R HA 0.054 4.394 4.340 -0.000 0.000 0.270 115 R C 1.190 177.478 176.300 -0.021 0.000 1.061 115 R CA 0.053 56.145 56.100 -0.012 0.000 1.107 115 R CB 0.726 31.019 30.300 -0.012 0.000 0.999 115 R HN 0.338 nan 8.270 nan 0.000 0.460 116 A N 2.752 125.565 122.820 -0.012 0.000 1.845 116 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 116 A C 2.080 179.660 177.584 -0.007 0.000 1.195 116 A CA 1.809 53.842 52.037 -0.006 0.000 0.616 116 A CB -0.908 18.093 19.000 0.001 0.000 0.832 116 A HN 0.837 nan 8.150 nan 0.000 0.443 117 A N -0.636 122.183 122.820 -0.002 0.000 2.194 117 A HA 0.032 4.352 4.320 -0.000 0.000 0.220 117 A C 2.019 179.574 177.584 -0.048 0.000 1.162 117 A CA 1.802 53.839 52.037 0.001 0.000 0.674 117 A CB -0.765 18.240 19.000 0.009 0.000 0.789 117 A HN 0.453 nan 8.150 nan 0.000 0.470 118 V N -0.422 119.428 119.914 -0.107 0.000 2.446 118 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 118 V C 2.493 178.355 176.094 -0.386 0.000 1.039 118 V CA 1.646 63.783 62.300 -0.272 0.000 1.045 118 V CB -0.785 30.890 31.823 -0.247 0.000 0.681 118 V HN 0.531 nan 8.190 nan 0.000 0.459 119 R N 0.402 120.798 120.500 -0.173 0.000 2.082 119 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 119 R C 2.298 178.605 176.300 0.011 0.000 1.136 119 R CA 1.711 57.770 56.100 -0.070 0.000 0.935 119 R CB -0.614 29.685 30.300 -0.002 0.000 0.842 119 R HN 0.362 nan 8.270 nan 0.000 0.430 120 I N 1.201 121.803 120.570 0.053 0.000 2.208 120 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 120 I C 2.642 178.850 176.117 0.152 0.000 1.097 120 I CA 1.324 62.723 61.300 0.164 0.000 1.363 120 I CB -1.729 36.408 38.000 0.228 0.000 1.051 120 I HN 0.142 nan 8.210 nan 0.000 0.413 121 A N 1.131 123.989 122.820 0.065 0.000 1.842 121 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 121 A C 2.268 179.980 177.584 0.214 0.000 1.206 121 A CA 2.104 54.197 52.037 0.093 0.000 0.630 121 A CB -1.461 17.550 19.000 0.018 0.000 0.839 121 A HN 0.544 nan 8.150 nan 0.000 0.447 122 H N -1.597 117.513 119.070 0.067 0.000 2.290 122 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 122 H C 2.232 177.599 175.328 0.064 0.000 1.087 122 H CA 1.283 57.365 56.048 0.056 0.000 1.291 122 H CB -0.049 29.741 29.762 0.047 0.000 1.369 122 H HN 0.600 nan 8.280 nan 0.000 0.492 123 E N 1.289 121.613 120.200 0.208 0.000 2.219 123 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 123 E C 2.006 178.688 176.600 0.136 0.000 0.998 123 E CA 0.709 57.200 56.400 0.152 0.000 0.818 123 E CB -0.223 29.566 29.700 0.149 0.000 0.741 123 E HN 0.418 nan 8.360 nan 0.000 0.477 124 L N -0.763 120.551 121.223 0.152 0.000 2.095 124 L HA -0.036 4.303 4.340 -0.000 0.000 0.204 124 L C 2.384 179.308 176.870 0.090 0.000 1.080 124 L CA 0.969 55.881 54.840 0.121 0.000 0.759 124 L CB -0.163 41.991 42.059 0.158 0.000 0.914 124 L HN 0.263 nan 8.230 nan 0.000 0.439 125 M N -0.903 118.760 119.600 0.104 0.000 2.200 125 M HA -0.151 4.329 4.480 -0.000 0.000 0.265 125 M C 1.554 177.880 176.300 0.043 0.000 1.066 125 M CA 1.381 56.723 55.300 0.071 0.000 1.127 125 M CB -0.511 32.133 32.600 0.073 0.000 1.379 125 M HN 0.131 nan 8.290 nan 0.000 0.420 126 D N 1.126 121.554 120.400 0.047 0.000 2.144 126 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 126 D C 2.092 178.407 176.300 0.025 0.000 0.978 126 D CA 1.495 55.512 54.000 0.028 0.000 0.833 126 D CB -0.327 40.491 40.800 0.030 0.000 0.961 126 D HN 0.301 nan 8.370 nan 0.000 0.470 127 A N 1.242 124.081 122.820 0.032 0.000 1.865 127 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 127 A C 2.327 179.913 177.584 0.003 0.000 1.191 127 A CA 2.563 54.611 52.037 0.019 0.000 0.623 127 A CB -1.064 17.947 19.000 0.018 0.000 0.826 127 A HN 0.237 nan 8.150 nan 0.000 0.444 128 A N -0.521 122.298 122.820 -0.001 0.000 1.892 128 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 128 A C 2.042 179.626 177.584 0.000 0.000 1.188 128 A CA 2.119 54.152 52.037 -0.006 0.000 0.631 128 A CB -0.709 18.291 19.000 0.001 0.000 0.822 128 A HN 0.693 nan 8.150 nan 0.000 0.447 129 E N -1.315 118.889 120.200 0.006 0.000 2.058 129 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 129 E C 0.929 177.529 176.600 0.001 0.000 0.997 129 E CA 1.058 57.460 56.400 0.004 0.000 0.801 129 E CB -0.217 29.485 29.700 0.004 0.000 0.746 129 E HN 0.938 nan 8.360 nan 0.000 0.450 130 G N 0.588 109.389 108.800 0.002 0.000 2.798 130 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.167 130 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.167 130 G C -0.015 174.883 174.900 -0.002 0.000 1.082 130 G CA 0.100 45.199 45.100 -0.000 0.000 0.905 130 G HN 0.337 nan 8.290 nan 0.000 0.514 131 K N -0.926 119.475 120.400 0.001 0.000 2.929 131 K HA 0.380 4.700 4.320 -0.000 0.000 0.155 131 K C 0.700 177.303 176.600 0.005 0.000 1.096 131 K CA -0.209 56.077 56.287 -0.002 0.000 1.123 131 K CB 0.050 32.547 32.500 -0.004 0.000 0.757 131 K HN 1.046 nan 8.250 nan 0.000 0.405 132 G N 0.068 108.877 108.800 0.014 0.000 2.572 132 G HA2 0.377 4.337 3.960 -0.000 0.000 0.261 132 G HA3 0.377 4.337 3.960 -0.000 0.000 0.261 132 G C 0.921 175.830 174.900 0.014 0.000 1.197 132 G CA -0.249 44.868 45.100 0.028 0.000 0.870 132 G HN 0.221 nan 8.290 nan 0.000 0.548 133 G N -0.415 108.397 108.800 0.020 0.000 2.559 133 G HA2 0.137 4.097 3.960 -0.000 0.000 0.216 133 G HA3 0.137 4.097 3.960 -0.000 0.000 0.216 133 G C 1.578 176.460 174.900 -0.031 0.000 1.126 133 G CA 1.554 46.651 45.100 -0.005 0.000 0.778 133 G HN 0.850 nan 8.290 nan 0.000 0.543 134 A N 0.429 123.253 122.820 0.007 0.000 1.843 134 A HA 0.155 4.475 4.320 -0.000 0.000 0.213 134 A C 2.503 180.054 177.584 -0.056 0.000 1.202 134 A CA 1.422 53.468 52.037 0.015 0.000 0.607 134 A CB -0.669 18.415 19.000 0.140 0.000 0.847 134 A HN 0.265 nan 8.150 nan 0.000 0.445 135 V N 1.100 121.009 119.914 -0.008 0.000 2.439 135 V HA -0.328 3.792 4.120 -0.000 0.000 0.253 135 V C 2.415 178.458 176.094 -0.084 0.000 1.074 135 V CA 2.226 64.513 62.300 -0.022 0.000 1.076 135 V CB -0.887 30.930 31.823 -0.009 0.000 0.664 135 V HN 0.396 nan 8.190 nan 0.000 0.461 136 K N 0.091 120.431 120.400 -0.099 0.000 2.113 136 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 136 K C 2.183 178.655 176.600 -0.213 0.000 1.047 136 K CA 1.289 57.500 56.287 -0.126 0.000 0.928 136 K CB -0.334 32.104 32.500 -0.104 0.000 0.716 136 K HN 0.404 nan 8.250 nan 0.000 0.446 137 K N 1.187 121.369 120.400 -0.364 0.000 1.984 137 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 137 K C 2.087 178.351 176.600 -0.560 0.000 1.046 137 K CA 1.005 56.904 56.287 -0.646 0.000 0.934 137 K CB -0.303 31.401 32.500 -1.325 0.000 0.717 137 K HN 0.107 nan 8.250 nan 0.000 0.438 138 K N 1.444 121.565 120.400 -0.466 0.000 2.049 138 K HA -0.259 4.061 4.320 -0.000 0.000 0.219 138 K C 1.827 178.361 176.600 -0.109 0.000 1.056 138 K CA 2.239 58.427 56.287 -0.164 0.000 0.946 138 K CB -0.142 32.363 32.500 0.008 0.000 0.723 138 K HN 0.196 nan 8.250 nan 0.000 0.453 139 E N 0.192 120.330 120.200 -0.102 0.000 2.070 139 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 139 E C 1.922 178.479 176.600 -0.073 0.000 1.004 139 E CA 1.902 58.261 56.400 -0.068 0.000 0.805 139 E CB -0.182 29.479 29.700 -0.064 0.000 0.744 139 E HN 0.505 nan 8.360 nan 0.000 0.451 140 D N -0.048 120.285 120.400 -0.112 0.000 2.084 140 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 140 D C 1.912 178.172 176.300 -0.067 0.000 0.985 140 D CA 1.181 55.127 54.000 -0.091 0.000 0.826 140 D CB 0.092 40.820 40.800 -0.120 0.000 0.978 140 D HN -0.056 nan 8.370 nan 0.000 0.456 141 V N 0.612 120.472 119.914 -0.090 0.000 2.660 141 V HA -0.207 3.913 4.120 -0.000 0.000 0.257 141 V C 2.086 178.191 176.094 0.019 0.000 1.088 141 V CA 1.892 64.183 62.300 -0.015 0.000 1.106 141 V CB -0.554 31.294 31.823 0.041 0.000 0.686 141 V HN 0.321 nan 8.190 nan 0.000 0.481 142 E N -0.532 119.669 120.200 0.002 0.000 2.251 142 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 142 E C 2.411 179.014 176.600 0.005 0.000 0.964 142 E CA 0.032 56.441 56.400 0.014 0.000 0.868 142 E CB 0.017 29.724 29.700 0.011 0.000 0.828 142 E HN 0.564 nan 8.360 nan 0.000 0.481 143 R N 0.440 120.936 120.500 -0.006 0.000 2.120 143 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 143 R C 2.304 178.607 176.300 0.004 0.000 1.123 143 R CA 0.958 57.054 56.100 -0.006 0.000 0.975 143 R CB -0.123 30.169 30.300 -0.014 0.000 0.866 143 R HN 0.141 nan 8.270 nan 0.000 0.446 144 M N 1.049 120.656 119.600 0.011 0.000 2.082 144 M HA -0.086 4.394 4.480 -0.000 0.000 0.258 144 M C 1.417 177.739 176.300 0.037 0.000 1.071 144 M CA 1.197 56.514 55.300 0.028 0.000 1.103 144 M CB -1.104 31.516 32.600 0.033 0.000 1.307 144 M HN 0.069 nan 8.290 nan 0.000 0.409 145 A N 0.212 123.053 122.820 0.034 0.000 2.406 145 A HA 0.197 4.517 4.320 -0.000 0.000 0.243 145 A C 1.187 178.781 177.584 0.017 0.000 1.082 145 A CA 0.154 52.211 52.037 0.033 0.000 0.786 145 A CB 0.362 19.380 19.000 0.030 0.000 1.029 145 A HN 0.608 nan 8.150 nan 0.000 0.495 146 E N -1.250 118.955 120.200 0.009 0.000 4.308 146 E HA -0.352 3.998 4.350 -0.000 0.000 0.178 146 E C 1.667 178.259 176.600 -0.013 0.000 1.202 146 E CA 2.542 58.938 56.400 -0.006 0.000 2.440 146 E CB -1.957 27.739 29.700 -0.006 0.000 1.767 146 E HN 1.343 nan 8.360 nan 0.000 0.455 147 A N 1.056 123.875 122.820 -0.002 0.000 1.958 147 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 147 A C 1.302 178.878 177.584 -0.013 0.000 1.178 147 A CA 1.953 53.987 52.037 -0.005 0.000 0.642 147 A CB -0.408 18.600 19.000 0.013 0.000 0.816 147 A HN 0.377 nan 8.150 nan 0.000 0.453 148 N N -1.095 117.612 118.700 0.012 0.000 2.699 148 N HA 0.133 4.873 4.740 -0.000 0.000 0.317 148 N C 0.664 176.165 175.510 -0.015 0.000 1.661 148 N CA -0.150 52.907 53.050 0.011 0.000 0.979 148 N CB 0.520 39.113 38.487 0.177 0.000 1.329 148 N HN 0.495 nan 8.380 nan 0.000 0.497 149 R N 0.691 121.157 120.500 -0.057 0.000 2.307 149 R HA 0.064 4.404 4.340 -0.000 0.000 0.199 149 R C 1.712 177.952 176.300 -0.101 0.000 1.000 149 R CA 0.504 56.574 56.100 -0.050 0.000 1.023 149 R CB 0.165 30.439 30.300 -0.044 0.000 0.908 149 R HN 0.252 nan 8.270 nan 0.000 0.473 150 A N 0.923 123.608 122.820 -0.225 0.000 1.837 150 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 150 A C 0.712 178.099 177.584 -0.329 0.000 1.210 150 A CA 1.180 52.985 52.037 -0.385 0.000 0.632 150 A CB -0.963 17.575 19.000 -0.770 0.000 0.843 150 A HN 0.485 nan 8.150 nan 0.000 0.448 151 Y N 0.224 120.403 120.300 -0.202 0.000 3.028 151 Y HA 0.446 4.996 4.550 -0.000 0.000 0.381 151 Y C 1.615 177.360 175.900 -0.258 0.000 1.139 151 Y CA -0.212 57.670 58.100 -0.363 0.000 2.013 151 Y CB -1.253 36.987 38.460 -0.366 0.000 2.146 151 Y HN 0.319 nan 8.280 nan 0.000 0.412 152 A N 0.802 123.587 122.820 -0.057 0.000 1.887 152 A HA -0.131 4.189 4.320 -0.000 0.000 0.212 152 A C 2.059 179.645 177.584 0.003 0.000 1.198 152 A CA 0.889 52.928 52.037 0.004 0.000 0.628 152 A CB -0.758 18.257 19.000 0.025 0.000 0.847 152 A HN 0.760 nan 8.150 nan 0.000 0.449 153 H N -2.016 117.004 119.070 -0.083 0.000 2.557 153 H HA -0.116 4.440 4.556 -0.000 0.000 0.287 153 H C 0.878 176.284 175.328 0.131 0.000 1.043 153 H CA 1.214 57.250 56.048 -0.020 0.000 1.226 153 H CB -0.612 29.106 29.762 -0.073 0.000 1.361 153 H HN 0.517 nan 8.280 nan 0.000 0.592 154 Y N 1.685 121.779 120.300 -0.342 0.000 2.546 154 Y HA 0.175 4.725 4.550 -0.000 0.000 0.287 154 Y C 1.163 177.085 175.900 0.037 0.000 1.158 154 Y CA -0.809 57.194 58.100 -0.162 0.000 1.307 154 Y CB -0.326 38.049 38.460 -0.141 0.000 1.036 154 Y HN 0.079 nan 8.280 nan 0.000 0.532 155 R N 0.979 121.597 120.500 0.197 0.000 2.587 155 R HA -0.098 4.242 4.340 -0.000 0.000 0.268 155 R C 0.105 176.556 176.300 0.252 0.000 0.978 155 R CA 0.868 57.073 56.100 0.175 0.000 1.097 155 R CB 0.114 30.469 30.300 0.092 0.000 0.917 155 R HN 0.412 nan 8.270 nan 0.000 0.414 156 W N 0.000 121.327 121.300 0.045 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.363 57.345 0.030 0.000 1.226 156 W CB 0.000 29.471 29.460 0.018 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535