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 2x64_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMKLYIMPGA CSLADHILLR WSGSSFDLQF LDHQSMKAPE YLALNPSGAV DATA SEQUENCE PALQVGDWVL TQNAAILNYI TDIAPAERGL SGDGSLKARA EINRWIAFSN DATA SEQUENCE SDVHPMYWAL FGGTAYLQDP QMIARSQDNA RQKLRVLYQR ADAHLKHHNW DATA SEQUENCE LANGQRSGAD AYLYVTLRWA KKVGVDLSSL DALSAFFERM EADPGVQAAL DATA SEQUENCE QAEGLI 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.392 175.328 0.106 0.000 0.993 0 H CA 0.000 56.097 56.048 0.082 0.000 1.023 0 H CB 0.000 29.816 29.762 0.089 0.000 1.292 1 M N 3.018 122.665 119.600 0.079 0.000 2.228 1 M HA 0.322 4.802 4.480 -0.001 0.000 0.351 1 M C 0.192 176.525 176.300 0.055 0.000 1.233 1 M CA 0.687 56.021 55.300 0.057 0.000 1.129 1 M CB 1.112 33.824 32.600 0.187 0.000 1.604 1 M HN 0.385 nan 8.290 nan 0.000 0.457 2 K N 3.677 124.079 120.400 0.003 0.000 2.413 2 K HA 0.637 4.956 4.320 -0.001 0.000 0.257 2 K C -1.528 175.032 176.600 -0.067 0.000 0.946 2 K CA -0.756 55.494 56.287 -0.061 0.000 0.823 2 K CB 1.616 34.033 32.500 -0.138 0.000 1.109 2 K HN 0.684 nan 8.250 nan 0.000 0.427 3 L N 2.588 123.741 121.223 -0.118 0.000 2.272 3 L HA 0.556 4.896 4.340 -0.001 0.000 0.289 3 L C -1.194 175.524 176.870 -0.253 0.000 1.032 3 L CA -0.654 54.115 54.840 -0.118 0.000 0.810 3 L CB 0.643 42.606 42.059 -0.160 0.000 1.205 3 L HN 0.656 nan 8.230 nan 0.000 0.422 4 Y N 6.388 126.617 120.300 -0.118 0.000 2.452 4 Y HA 0.426 4.976 4.550 -0.001 0.000 0.348 4 Y C 0.462 176.234 175.900 -0.213 0.000 0.985 4 Y CA -0.198 57.807 58.100 -0.158 0.000 1.214 4 Y CB 0.272 38.686 38.460 -0.075 0.000 1.136 4 Y HN 0.539 nan 8.280 nan 0.000 0.523 5 I N 0.699 121.133 120.570 -0.227 0.000 3.023 5 I HA 0.742 4.911 4.170 -0.001 0.000 0.312 5 I C -0.766 175.223 176.117 -0.212 0.000 1.056 5 I CA -1.427 59.722 61.300 -0.252 0.000 1.033 5 I CB 2.565 40.317 38.000 -0.414 0.000 1.233 5 I HN 0.516 nan 8.210 nan 0.000 0.462 6 M N 3.717 123.237 119.600 -0.134 0.000 2.204 6 M HA 0.561 5.040 4.480 -0.001 0.000 0.293 6 M C -2.752 173.538 176.300 -0.018 0.000 0.994 6 M CA -1.726 53.539 55.300 -0.059 0.000 0.925 6 M CB 2.283 34.855 32.600 -0.047 0.000 1.577 6 M HN 0.308 nan 8.290 nan 0.000 0.439 7 P HA 0.146 nan 4.420 nan 0.000 0.261 7 P C 0.575 177.930 177.300 0.092 0.000 1.183 7 P CA 1.418 64.574 63.100 0.094 0.000 0.761 7 P CB 0.444 32.245 31.700 0.169 0.000 0.785 8 G N 2.003 110.865 108.800 0.104 0.000 2.184 8 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.264 8 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.264 8 G C 0.564 175.603 174.900 0.232 0.000 0.975 8 G CA 0.122 45.310 45.100 0.146 0.000 0.642 8 G HN 0.845 nan 8.290 nan 0.000 0.536 9 A N -0.399 122.504 122.820 0.139 0.000 2.292 9 A HA 0.537 4.856 4.320 -0.001 0.000 0.265 9 A C 2.302 180.029 177.584 0.239 0.000 1.133 9 A CA 0.947 53.069 52.037 0.141 0.000 0.807 9 A CB -0.325 18.680 19.000 0.008 0.000 1.102 9 A HN 1.725 nan 8.150 nan 0.000 0.502 10 C N -0.936 118.547 119.300 0.304 0.000 2.403 10 C HA -0.106 4.353 4.460 -0.001 0.000 0.282 10 C C 2.583 177.528 174.990 -0.075 0.000 1.297 10 C CA 1.115 60.223 59.018 0.150 0.000 1.785 10 C CB -2.188 25.696 27.740 0.240 0.000 1.963 10 C HN 0.980 nan 8.230 nan 0.000 0.507 11 S N 1.478 117.162 115.700 -0.027 0.000 2.500 11 S HA -0.141 4.329 4.470 -0.001 0.000 0.239 11 S C 1.552 176.109 174.600 -0.072 0.000 0.989 11 S CA 1.313 59.472 58.200 -0.069 0.000 0.951 11 S CB -0.757 62.407 63.200 -0.060 0.000 0.759 11 S HN 0.656 nan 8.310 nan 0.000 0.523 12 L N 1.789 122.987 121.223 -0.042 0.000 2.141 12 L HA 0.255 4.594 4.340 -0.001 0.000 0.209 12 L C 2.503 179.313 176.870 -0.101 0.000 1.094 12 L CA 1.309 56.138 54.840 -0.018 0.000 0.763 12 L CB -1.184 40.874 42.059 -0.002 0.000 0.908 12 L HN 0.304 nan 8.230 nan 0.000 0.437 13 A N -0.548 122.170 122.820 -0.171 0.000 1.902 13 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 13 A C 1.986 179.434 177.584 -0.227 0.000 1.181 13 A CA 1.959 53.864 52.037 -0.220 0.000 0.623 13 A CB -0.758 18.030 19.000 -0.353 0.000 0.818 13 A HN 0.592 nan 8.150 nan 0.000 0.443 14 D N -1.698 118.586 120.400 -0.194 0.000 2.149 14 D HA -0.144 4.496 4.640 -0.001 0.000 0.201 14 D C 1.712 177.888 176.300 -0.206 0.000 0.972 14 D CA 1.446 55.341 54.000 -0.175 0.000 0.835 14 D CB -0.475 40.240 40.800 -0.142 0.000 0.966 14 D HN 0.805 nan 8.370 nan 0.000 0.476 15 H N 0.902 119.788 119.070 -0.305 0.000 2.293 15 H HA -0.075 4.480 4.556 -0.001 0.000 0.300 15 H C 2.449 177.555 175.328 -0.370 0.000 1.082 15 H CA 0.831 56.677 56.048 -0.337 0.000 1.308 15 H CB 0.087 29.730 29.762 -0.198 0.000 1.375 15 H HN -0.003 nan 8.280 nan 0.000 0.495 16 I N 0.260 120.617 120.570 -0.356 0.000 2.163 16 I HA -0.289 3.881 4.170 -0.001 0.000 0.243 16 I C 2.540 178.169 176.117 -0.813 0.000 1.085 16 I CA 0.882 61.786 61.300 -0.659 0.000 1.347 16 I CB -0.178 37.376 38.000 -0.744 0.000 1.044 16 I HN 0.287 nan 8.210 nan 0.000 0.408 17 L N 0.410 121.280 121.223 -0.589 0.000 2.046 17 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 17 L C 2.304 179.067 176.870 -0.179 0.000 1.077 17 L CA 1.715 56.354 54.840 -0.335 0.000 0.747 17 L CB -0.441 41.519 42.059 -0.164 0.000 0.896 17 L HN 0.140 nan 8.230 nan 0.000 0.432 18 L N -1.007 120.044 121.223 -0.287 0.000 2.079 18 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 18 L C 2.758 179.543 176.870 -0.141 0.000 1.081 18 L CA 1.351 55.972 54.840 -0.363 0.000 0.752 18 L CB -0.359 41.115 42.059 -0.975 0.000 0.896 18 L HN 0.255 nan 8.230 nan 0.000 0.433 19 R N -1.481 118.979 120.500 -0.067 0.000 2.075 19 R HA -0.170 4.170 4.340 -0.001 0.000 0.232 19 R C 2.100 178.533 176.300 0.221 0.000 1.126 19 R CA 1.447 57.638 56.100 0.152 0.000 0.963 19 R CB -0.360 29.998 30.300 0.095 0.000 0.858 19 R HN 0.344 nan 8.270 nan 0.000 0.435 20 W N 1.008 122.284 121.300 -0.040 0.000 2.374 20 W HA -0.103 4.558 4.660 0.003 0.000 0.288 20 W C 2.554 179.045 176.519 -0.048 0.000 1.218 20 W CA 1.308 58.614 57.345 -0.065 0.000 1.245 20 W CB -1.057 28.340 29.460 -0.105 0.000 1.126 20 W HN 0.168 nan 8.180 nan 0.000 0.545 21 S N -0.684 115.129 115.700 0.188 0.000 2.453 21 S HA 0.140 4.610 4.470 -0.001 0.000 0.231 21 S C 1.870 176.525 174.600 0.091 0.000 1.005 21 S CA 1.195 59.456 58.200 0.100 0.000 0.949 21 S CB -0.443 62.791 63.200 0.056 0.000 0.774 21 S HN 0.509 nan 8.310 nan 0.000 0.510 22 G N 0.438 109.314 108.800 0.126 0.000 2.162 22 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 22 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 22 G C 0.167 175.151 174.900 0.139 0.000 0.976 22 G CA 0.295 45.468 45.100 0.123 0.000 0.655 22 G HN 0.678 nan 8.290 nan 0.000 0.533 23 S N 0.310 116.109 115.700 0.165 0.000 2.576 23 S HA 0.526 4.995 4.470 -0.001 0.000 0.276 23 S C 0.842 175.632 174.600 0.318 0.000 1.339 23 S CA 0.219 58.536 58.200 0.194 0.000 1.039 23 S CB 1.071 64.366 63.200 0.159 0.000 0.902 23 S HN 0.524 nan 8.310 nan 0.000 0.516 24 S N 2.914 118.756 115.700 0.237 0.000 2.523 24 S HA 0.610 5.080 4.470 -0.001 0.000 0.275 24 S C -0.381 174.389 174.600 0.283 0.000 1.281 24 S CA -0.502 57.804 58.200 0.178 0.000 1.050 24 S CB -0.312 62.951 63.200 0.105 0.000 0.937 24 S HN 0.563 nan 8.310 nan 0.000 0.492 25 F N -0.378 119.594 119.950 0.037 0.000 2.693 25 F HA 0.655 5.182 4.527 -0.001 0.000 0.309 25 F C -1.425 174.361 175.800 -0.022 0.000 1.129 25 F CA -1.184 56.822 58.000 0.011 0.000 0.948 25 F CB 1.147 40.146 39.000 -0.001 0.000 1.315 25 F HN 0.237 nan 8.300 nan 0.000 0.447 26 D N 2.241 122.661 120.400 0.033 0.000 2.252 26 D HA 0.578 5.218 4.640 -0.001 0.000 0.245 26 D C -0.859 175.423 176.300 -0.030 0.000 1.009 26 D CA -0.223 53.732 54.000 -0.075 0.000 0.870 26 D CB 2.849 43.609 40.800 -0.067 0.000 1.251 26 D HN 0.540 nan 8.370 nan 0.000 0.460 27 L N 1.111 122.279 121.223 -0.091 0.000 2.322 27 L HA 0.531 4.871 4.340 -0.001 0.000 0.279 27 L C 0.615 177.362 176.870 -0.204 0.000 1.036 27 L CA -0.515 54.206 54.840 -0.198 0.000 0.807 27 L CB 1.319 43.222 42.059 -0.260 0.000 1.226 27 L HN 0.409 nan 8.230 nan 0.000 0.433 28 Q N 3.215 122.783 119.800 -0.387 0.000 2.339 28 Q HA 0.488 4.827 4.340 -0.001 0.000 0.268 28 Q C -1.224 174.619 176.000 -0.262 0.000 1.027 28 Q CA -0.604 54.994 55.803 -0.342 0.000 0.759 28 Q CB 1.140 29.366 28.738 -0.854 0.000 1.244 28 Q HN 0.442 nan 8.270 nan 0.000 0.464 29 F N 1.757 121.621 119.950 -0.143 0.000 2.438 29 F HA 0.628 5.155 4.527 -0.001 0.000 0.356 29 F C 0.410 176.158 175.800 -0.088 0.000 1.099 29 F CA -0.514 57.429 58.000 -0.095 0.000 1.185 29 F CB 0.989 39.950 39.000 -0.064 0.000 1.115 29 F HN 0.528 nan 8.300 nan 0.000 0.526 30 L N 3.057 124.292 121.223 0.019 0.000 2.301 30 L HA 0.548 4.888 4.340 -0.001 0.000 0.264 30 L C -0.531 176.332 176.870 -0.011 0.000 1.016 30 L CA -1.011 53.802 54.840 -0.045 0.000 0.821 30 L CB 1.986 43.920 42.059 -0.209 0.000 1.346 30 L HN 0.460 nan 8.230 nan 0.000 0.429 31 D N -1.639 118.749 120.400 -0.020 0.000 2.449 31 D HA 0.260 4.900 4.640 -0.001 0.000 0.250 31 D C 0.752 177.041 176.300 -0.019 0.000 1.050 31 D CA -0.163 53.835 54.000 -0.004 0.000 1.024 31 D CB 1.231 42.036 40.800 0.008 0.000 1.218 31 D HN 0.730 nan 8.370 nan 0.000 0.566 32 H N -0.818 118.248 119.070 -0.007 0.000 2.521 32 H HA 0.094 4.649 4.556 -0.001 0.000 0.286 32 H C 1.753 177.082 175.328 0.002 0.000 1.034 32 H CA 2.159 58.203 56.048 -0.006 0.000 1.278 32 H CB -0.452 29.310 29.762 0.001 0.000 1.386 32 H HN 0.486 nan 8.280 nan 0.000 0.567 33 Q N 0.329 120.132 119.800 0.004 0.000 2.178 33 Q HA -0.025 4.315 4.340 -0.001 0.000 0.195 33 Q C 2.850 178.858 176.000 0.014 0.000 0.960 33 Q CA 1.826 57.635 55.803 0.010 0.000 0.843 33 Q CB -0.938 27.807 28.738 0.010 0.000 0.927 33 Q HN 0.934 nan 8.270 nan 0.000 0.487 34 S N -0.103 115.601 115.700 0.007 0.000 2.442 34 S HA -0.100 4.370 4.470 -0.001 0.000 0.236 34 S C 2.137 176.743 174.600 0.010 0.000 1.007 34 S CA 1.523 59.728 58.200 0.009 0.000 0.965 34 S CB -0.365 62.836 63.200 0.001 0.000 0.773 34 S HN 0.543 nan 8.310 nan 0.000 0.504 35 M N 0.935 120.525 119.600 -0.017 0.000 2.254 35 M HA 0.088 4.568 4.480 -0.001 0.000 0.265 35 M C 1.568 177.979 176.300 0.185 0.000 1.066 35 M CA 1.086 56.410 55.300 0.041 0.000 1.123 35 M CB -0.042 32.557 32.600 -0.002 0.000 1.388 35 M HN 0.089 nan 8.290 nan 0.000 0.425 36 K N 0.009 120.460 120.400 0.085 0.000 2.444 36 K HA 0.261 4.580 4.320 -0.001 0.000 0.193 36 K C 0.274 176.905 176.600 0.051 0.000 1.024 36 K CA 0.114 56.437 56.287 0.059 0.000 1.077 36 K CB -0.330 32.187 32.500 0.028 0.000 0.833 36 K HN 0.212 nan 8.250 nan 0.000 0.517 37 A N 2.292 125.153 122.820 0.069 0.000 2.407 37 A HA 0.265 4.584 4.320 -0.001 0.000 0.248 37 A C -1.575 176.041 177.584 0.053 0.000 1.082 37 A CA -1.040 51.030 52.037 0.055 0.000 0.785 37 A CB 0.258 19.294 19.000 0.060 0.000 1.020 37 A HN -0.087 nan 8.150 nan 0.000 0.489 38 P HA -0.016 nan 4.420 nan 0.000 0.220 38 P C 1.601 178.905 177.300 0.007 0.000 1.148 38 P CA 1.846 64.951 63.100 0.008 0.000 0.803 38 P CB 0.135 31.837 31.700 0.002 0.000 0.782 39 E N -0.611 119.611 120.200 0.037 0.000 2.051 39 E HA -0.256 4.093 4.350 -0.001 0.000 0.192 39 E C 1.938 178.568 176.600 0.051 0.000 0.991 39 E CA 1.434 57.862 56.400 0.046 0.000 0.799 39 E CB -1.901 27.842 29.700 0.072 0.000 0.748 39 E HN 0.360 nan 8.360 nan 0.000 0.449 40 Y N 0.316 120.585 120.300 -0.051 0.000 2.337 40 Y HA 0.183 4.732 4.550 -0.001 0.000 0.293 40 Y C 2.150 177.972 175.900 -0.130 0.000 1.123 40 Y CA 0.967 58.999 58.100 -0.114 0.000 1.201 40 Y CB -0.014 38.394 38.460 -0.085 0.000 1.011 40 Y HN 0.148 nan 8.280 nan 0.000 0.545 41 L N -0.339 120.796 121.223 -0.148 0.000 2.265 41 L HA -0.168 4.172 4.340 -0.001 0.000 0.215 41 L C 2.542 179.282 176.870 -0.217 0.000 1.117 41 L CA 0.941 55.660 54.840 -0.201 0.000 0.782 41 L CB -0.656 41.354 42.059 -0.081 0.000 0.914 41 L HN 0.339 nan 8.230 nan 0.000 0.441 42 A N -0.117 122.596 122.820 -0.178 0.000 1.968 42 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 42 A C 2.157 179.616 177.584 -0.208 0.000 1.169 42 A CA 0.974 52.922 52.037 -0.147 0.000 0.638 42 A CB -0.233 18.714 19.000 -0.089 0.000 0.812 42 A HN 0.356 nan 8.150 nan 0.000 0.446 43 L N -1.177 119.849 121.223 -0.328 0.000 2.084 43 L HA 0.082 4.422 4.340 -0.001 0.000 0.202 43 L C 0.759 177.337 176.870 -0.486 0.000 1.074 43 L CA 0.717 55.314 54.840 -0.406 0.000 0.757 43 L CB -0.199 41.544 42.059 -0.528 0.000 0.918 43 L HN 0.343 nan 8.230 nan 0.000 0.444 44 N N -0.404 117.870 118.700 -0.709 0.000 2.573 44 N HA 0.215 4.954 4.740 -0.001 0.000 0.262 44 N C -2.210 173.045 175.510 -0.426 0.000 1.029 44 N CA -2.088 50.614 53.050 -0.581 0.000 0.882 44 N CB 1.591 39.664 38.487 -0.689 0.000 1.204 44 N HN -0.222 nan 8.380 nan 0.000 0.519 45 P HA -0.006 nan 4.420 nan 0.000 0.222 45 P C 0.725 177.947 177.300 -0.130 0.000 1.147 45 P CA 0.845 63.842 63.100 -0.171 0.000 0.790 45 P CB 0.389 32.014 31.700 -0.125 0.000 0.780 46 S N -0.933 114.689 115.700 -0.129 0.000 2.474 46 S HA 0.101 4.571 4.470 -0.001 0.000 0.235 46 S C 1.580 176.149 174.600 -0.051 0.000 0.997 46 S CA 0.947 59.097 58.200 -0.083 0.000 0.949 46 S CB -1.280 61.876 63.200 -0.073 0.000 0.766 46 S HN 0.365 nan 8.310 nan 0.000 0.517 47 G N 1.392 110.162 108.800 -0.051 0.000 2.323 47 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.292 47 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.292 47 G C -0.099 174.882 174.900 0.136 0.000 1.040 47 G CA 0.236 45.377 45.100 0.068 0.000 0.942 47 G HN 0.916 nan 8.290 nan 0.000 0.506 48 A N -1.387 121.532 122.820 0.166 0.000 2.498 48 A HA 0.986 5.306 4.320 -0.001 0.000 0.298 48 A C 0.101 177.791 177.584 0.177 0.000 1.075 48 A CA -0.071 52.041 52.037 0.125 0.000 0.714 48 A CB 1.959 20.989 19.000 0.049 0.000 1.299 48 A HN 1.871 nan 8.150 nan 0.000 0.407 49 V N -0.518 119.452 119.914 0.093 0.000 2.716 49 V HA 0.837 4.957 4.120 -0.001 0.000 0.304 49 V C -2.438 173.693 176.094 0.062 0.000 1.053 49 V CA -1.892 60.450 62.300 0.071 0.000 0.984 49 V CB 1.034 32.850 31.823 -0.012 0.000 1.021 49 V HN 0.796 nan 8.190 nan 0.000 0.467 50 P HA 0.655 nan 4.420 nan 0.000 0.278 50 P C -0.864 176.467 177.300 0.051 0.000 1.258 50 P CA -0.435 62.683 63.100 0.031 0.000 0.811 50 P CB 1.665 33.353 31.700 -0.021 0.000 1.063 51 A N 1.256 124.128 122.820 0.088 0.000 2.427 51 A HA 0.584 4.903 4.320 -0.001 0.000 0.298 51 A C -1.642 175.997 177.584 0.092 0.000 1.036 51 A CA -0.590 51.470 52.037 0.038 0.000 0.701 51 A CB 1.042 20.056 19.000 0.024 0.000 1.250 51 A HN 0.494 nan 8.150 nan 0.000 0.412 52 L N 1.603 122.790 121.223 -0.062 0.000 2.319 52 L HA 0.536 4.876 4.340 -0.001 0.000 0.281 52 L C -0.127 176.662 176.870 -0.135 0.000 1.005 52 L CA 0.014 54.820 54.840 -0.057 0.000 0.828 52 L CB 1.604 43.599 42.059 -0.106 0.000 1.227 52 L HN 0.787 nan 8.230 nan 0.000 0.415 53 Q N 3.787 123.600 119.800 0.022 0.000 2.303 53 Q HA 0.547 4.887 4.340 -0.001 0.000 0.257 53 Q C -1.506 174.479 176.000 -0.025 0.000 0.941 53 Q CA -0.580 55.218 55.803 -0.008 0.000 0.931 53 Q CB 1.372 30.198 28.738 0.147 0.000 1.215 53 Q HN 0.605 nan 8.270 nan 0.000 0.437 54 V N 4.963 124.889 119.914 0.019 0.000 2.289 54 V HA 0.491 4.611 4.120 -0.001 0.000 0.272 54 V C 0.812 176.989 176.094 0.138 0.000 1.026 54 V CA 0.235 62.600 62.300 0.108 0.000 0.807 54 V CB 0.078 32.116 31.823 0.359 0.000 1.044 54 V HN 1.118 nan 8.190 nan 0.000 0.443 55 G N 4.358 113.090 108.800 -0.113 0.000 2.557 55 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.292 55 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.292 55 G C 0.548 175.501 174.900 0.089 0.000 1.162 55 G CA 0.667 45.817 45.100 0.083 0.000 0.964 55 G HN 0.512 nan 8.290 nan 0.000 0.541 56 D N -0.296 120.188 120.400 0.141 0.000 2.305 56 D HA 0.079 4.718 4.640 -0.001 0.000 0.206 56 D C 0.810 177.200 176.300 0.151 0.000 0.974 56 D CA 0.335 54.405 54.000 0.117 0.000 0.871 56 D CB 0.146 41.010 40.800 0.106 0.000 0.947 56 D HN 0.306 nan 8.370 nan 0.000 0.516 57 W N 2.336 123.621 121.300 -0.024 0.000 2.304 57 W HA 0.252 4.911 4.660 -0.001 0.000 0.313 57 W C -0.641 175.836 176.519 -0.071 0.000 1.323 57 W CA -0.353 56.961 57.345 -0.051 0.000 1.223 57 W CB 0.555 29.981 29.460 -0.057 0.000 1.237 57 W HN -0.416 nan 8.180 nan 0.000 0.535 58 V N 8.962 128.608 119.914 -0.447 0.000 2.357 58 V HA 0.289 4.408 4.120 -0.001 0.000 0.284 58 V C -0.519 175.040 176.094 -0.893 0.000 1.018 58 V CA -1.065 60.901 62.300 -0.556 0.000 0.841 58 V CB 0.896 32.511 31.823 -0.348 0.000 0.991 58 V HN 0.397 nan 8.190 nan 0.000 0.437 59 L N 5.118 125.755 121.223 -0.976 0.000 2.295 59 L HA 0.630 4.970 4.340 -0.001 0.000 0.285 59 L C 1.066 177.687 176.870 -0.416 0.000 1.035 59 L CA 0.687 55.015 54.840 -0.854 0.000 0.806 59 L CB 1.992 43.401 42.059 -1.085 0.000 1.214 59 L HN 0.809 nan 8.230 nan 0.000 0.426 60 T N -0.310 114.083 114.554 -0.268 0.000 3.003 60 T HA 0.282 4.632 4.350 -0.001 0.000 0.261 60 T C 0.468 175.123 174.700 -0.074 0.000 1.003 60 T CA -0.202 61.804 62.100 -0.156 0.000 0.917 60 T CB 0.119 68.897 68.868 -0.150 0.000 1.084 60 T HN 0.488 nan 8.240 nan 0.000 0.522 61 Q N 1.530 121.299 119.800 -0.052 0.000 2.256 61 Q HA 0.428 4.768 4.340 -0.001 0.000 0.257 61 Q C 0.351 176.369 176.000 0.030 0.000 0.936 61 Q CA -0.234 55.575 55.803 0.009 0.000 0.903 61 Q CB 1.789 30.547 28.738 0.034 0.000 1.263 61 Q HN 0.343 nan 8.270 nan 0.000 0.440 62 N N 1.518 120.250 118.700 0.054 0.000 2.049 62 N HA -0.298 4.442 4.740 -0.001 0.000 0.198 62 N C 1.533 177.094 175.510 0.086 0.000 1.030 62 N CA 2.050 55.117 53.050 0.028 0.000 0.870 62 N CB 0.115 38.621 38.487 0.031 0.000 1.045 62 N HN 0.704 nan 8.380 nan 0.000 0.434 63 A N 0.402 123.322 122.820 0.167 0.000 1.902 63 A HA -0.025 4.295 4.320 -0.001 0.000 0.217 63 A C 2.244 179.908 177.584 0.134 0.000 1.181 63 A CA 1.804 53.949 52.037 0.179 0.000 0.623 63 A CB -0.894 18.209 19.000 0.172 0.000 0.818 63 A HN 0.424 nan 8.150 nan 0.000 0.443 64 A N -0.149 122.735 122.820 0.106 0.000 1.897 64 A HA -0.003 4.317 4.320 -0.001 0.000 0.215 64 A C 2.110 179.771 177.584 0.128 0.000 1.181 64 A CA 1.398 53.501 52.037 0.110 0.000 0.620 64 A CB -0.569 18.474 19.000 0.072 0.000 0.821 64 A HN 0.479 nan 8.150 nan 0.000 0.443 65 I N -0.246 120.369 120.570 0.075 0.000 2.179 65 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 65 I C 2.380 178.569 176.117 0.120 0.000 1.088 65 I CA 1.122 62.469 61.300 0.078 0.000 1.357 65 I CB -0.390 37.606 38.000 -0.006 0.000 1.051 65 I HN 0.269 nan 8.210 nan 0.000 0.409 66 L N 0.408 121.682 121.223 0.084 0.000 2.042 66 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 66 L C 2.361 179.299 176.870 0.114 0.000 1.076 66 L CA 1.345 56.235 54.840 0.083 0.000 0.749 66 L CB -0.737 41.383 42.059 0.101 0.000 0.893 66 L HN 0.355 nan 8.230 nan 0.000 0.432 67 N N -0.866 117.919 118.700 0.142 0.000 2.188 67 N HA -0.217 4.522 4.740 -0.001 0.000 0.184 67 N C 1.823 177.425 175.510 0.154 0.000 1.018 67 N CA 1.191 54.326 53.050 0.141 0.000 0.858 67 N CB -0.162 38.411 38.487 0.144 0.000 0.989 67 N HN 0.310 nan 8.380 nan 0.000 0.426 68 Y N 2.005 122.361 120.300 0.094 0.000 2.145 68 Y HA -0.080 4.470 4.550 0.000 0.000 0.286 68 Y C 2.243 178.197 175.900 0.091 0.000 1.145 68 Y CA 1.319 59.490 58.100 0.118 0.000 1.148 68 Y CB -0.448 38.111 38.460 0.164 0.000 0.981 68 Y HN -0.058 nan 8.280 nan 0.000 0.507 69 I N -0.615 119.979 120.570 0.039 0.000 2.163 69 I HA -0.374 3.795 4.170 -0.001 0.000 0.243 69 I C 2.229 178.308 176.117 -0.064 0.000 1.085 69 I CA 1.924 63.198 61.300 -0.044 0.000 1.347 69 I CB -0.855 37.148 38.000 0.004 0.000 1.044 69 I HN 0.210 nan 8.210 nan 0.000 0.408 70 T N 0.062 114.613 114.554 -0.006 0.000 2.684 70 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 70 T C 1.543 176.225 174.700 -0.029 0.000 1.036 70 T CA 1.719 63.825 62.100 0.009 0.000 1.148 70 T CB -0.362 68.537 68.868 0.051 0.000 0.863 70 T HN 0.309 nan 8.240 nan 0.000 0.436 71 D N 1.194 121.558 120.400 -0.059 0.000 2.144 71 D HA -0.058 4.581 4.640 -0.001 0.000 0.199 71 D C 2.057 178.280 176.300 -0.128 0.000 0.984 71 D CA 0.839 54.793 54.000 -0.078 0.000 0.834 71 D CB -0.323 40.440 40.800 -0.061 0.000 0.955 71 D HN 0.613 nan 8.370 nan 0.000 0.465 72 I N -2.012 118.424 120.570 -0.224 0.000 3.226 72 I HA 0.224 4.393 4.170 -0.001 0.000 0.277 72 I C 0.972 177.035 176.117 -0.089 0.000 1.243 72 I CA -0.163 61.021 61.300 -0.194 0.000 1.459 72 I CB -0.102 37.706 38.000 -0.320 0.000 1.093 72 I HN -0.233 nan 8.210 nan 0.000 0.453 73 A N 2.738 125.519 122.820 -0.065 0.000 2.477 73 A HA 0.437 4.756 4.320 -0.001 0.000 0.246 73 A C -2.187 175.387 177.584 -0.016 0.000 1.078 73 A CA -0.942 51.082 52.037 -0.022 0.000 0.770 73 A CB -0.836 18.162 19.000 -0.003 0.000 1.011 73 A HN 0.198 nan 8.150 nan 0.000 0.494 74 P HA 0.231 nan 4.420 nan 0.000 0.268 74 P C 0.887 178.180 177.300 -0.010 0.000 1.204 74 P CA 0.474 63.571 63.100 -0.007 0.000 0.768 74 P CB 0.868 32.568 31.700 -0.001 0.000 0.842 75 A N 3.869 126.682 122.820 -0.011 0.000 1.997 75 A HA -0.264 4.055 4.320 -0.001 0.000 0.221 75 A C 1.839 179.411 177.584 -0.020 0.000 1.172 75 A CA 1.949 53.978 52.037 -0.013 0.000 0.645 75 A CB -1.083 17.912 19.000 -0.009 0.000 0.813 75 A HN 0.743 nan 8.150 nan 0.000 0.454 76 E N -0.819 119.369 120.200 -0.020 0.000 2.265 76 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 76 E C 1.582 178.157 176.600 -0.041 0.000 0.996 76 E CA 0.777 57.161 56.400 -0.027 0.000 0.832 76 E CB -0.312 29.376 29.700 -0.020 0.000 0.756 76 E HN 0.435 nan 8.360 nan 0.000 0.491 77 R N 0.496 120.973 120.500 -0.038 0.000 2.235 77 R HA -0.009 4.330 4.340 -0.001 0.000 0.213 77 R C 1.441 177.685 176.300 -0.093 0.000 1.059 77 R CA 0.891 56.959 56.100 -0.054 0.000 0.997 77 R CB -0.672 29.616 30.300 -0.021 0.000 0.884 77 R HN 0.461 nan 8.270 nan 0.000 0.462 78 G N 1.452 110.207 108.800 -0.075 0.000 2.273 78 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.280 78 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.280 78 G C 0.535 175.375 174.900 -0.099 0.000 1.047 78 G CA 0.355 45.401 45.100 -0.090 0.000 0.869 78 G HN 0.355 nan 8.290 nan 0.000 0.502 79 L N -0.524 120.667 121.223 -0.052 0.000 2.607 79 L HA 0.212 4.552 4.340 -0.001 0.000 0.228 79 L C 1.837 178.717 176.870 0.017 0.000 1.123 79 L CA 0.874 55.705 54.840 -0.015 0.000 0.890 79 L CB 0.422 42.504 42.059 0.039 0.000 1.103 79 L HN 0.249 nan 8.230 nan 0.000 0.468 80 S N -0.532 115.173 115.700 0.009 0.000 2.650 80 S HA 0.404 4.874 4.470 -0.001 0.000 0.240 80 S C 1.096 175.711 174.600 0.025 0.000 1.007 80 S CA 0.267 58.482 58.200 0.026 0.000 0.984 80 S CB 0.832 64.044 63.200 0.020 0.000 0.910 80 S HN 0.577 nan 8.310 nan 0.000 0.509 81 G N 3.547 112.355 108.800 0.012 0.000 2.583 81 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.292 81 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.292 81 G C 0.306 175.214 174.900 0.013 0.000 1.203 81 G CA 0.597 45.708 45.100 0.017 0.000 0.987 81 G HN 0.576 nan 8.290 nan 0.000 0.554 82 D N 1.195 121.609 120.400 0.023 0.000 2.363 82 D HA 0.373 5.013 4.640 -0.001 0.000 0.226 82 D C 1.892 178.203 176.300 0.017 0.000 1.020 82 D CA 1.376 55.387 54.000 0.018 0.000 0.892 82 D CB -0.496 40.318 40.800 0.023 0.000 0.900 82 D HN 2.209 nan 8.370 nan 0.000 0.531 83 G N 0.040 108.853 108.800 0.021 0.000 2.159 83 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.256 83 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.256 83 G C 0.479 175.393 174.900 0.024 0.000 0.977 83 G CA 0.594 45.706 45.100 0.020 0.000 0.652 83 G HN 0.848 nan 8.290 nan 0.000 0.531 84 S N -0.599 115.117 115.700 0.027 0.000 2.634 84 S HA 0.649 5.119 4.470 -0.001 0.000 0.261 84 S C 1.710 176.330 174.600 0.033 0.000 1.271 84 S CA -0.182 58.035 58.200 0.028 0.000 0.985 84 S CB 1.150 64.367 63.200 0.029 0.000 0.968 84 S HN 0.364 nan 8.310 nan 0.000 0.568 85 L N 0.473 121.714 121.223 0.030 0.000 2.093 85 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 85 L C 2.813 179.705 176.870 0.036 0.000 1.085 85 L CA 1.652 56.512 54.840 0.032 0.000 0.755 85 L CB -0.671 41.404 42.059 0.027 0.000 0.904 85 L HN 0.854 nan 8.230 nan 0.000 0.435 86 K N 0.628 121.050 120.400 0.036 0.000 2.057 86 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 86 K C 2.162 178.795 176.600 0.055 0.000 1.049 86 K CA 1.350 57.662 56.287 0.042 0.000 0.931 86 K CB -0.044 32.481 32.500 0.041 0.000 0.714 86 K HN 0.253 nan 8.250 nan 0.000 0.440 87 A N 1.520 124.374 122.820 0.056 0.000 1.902 87 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 87 A C 2.027 179.656 177.584 0.075 0.000 1.181 87 A CA 1.166 53.243 52.037 0.067 0.000 0.623 87 A CB -0.376 18.656 19.000 0.054 0.000 0.818 87 A HN 0.217 nan 8.150 nan 0.000 0.443 88 R N -0.297 120.241 120.500 0.063 0.000 2.115 88 R HA 0.041 4.381 4.340 -0.001 0.000 0.226 88 R C 2.281 178.625 176.300 0.073 0.000 1.100 88 R CA 1.264 57.405 56.100 0.069 0.000 0.980 88 R CB -1.215 29.120 30.300 0.057 0.000 0.875 88 R HN 0.531 nan 8.270 nan 0.000 0.445 89 A N 1.287 124.143 122.820 0.060 0.000 1.929 89 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 89 A C 1.936 179.553 177.584 0.055 0.000 1.176 89 A CA 0.996 53.061 52.037 0.047 0.000 0.628 89 A CB -0.105 18.913 19.000 0.031 0.000 0.816 89 A HN 0.108 nan 8.150 nan 0.000 0.444 90 E N 0.080 120.334 120.200 0.089 0.000 2.072 90 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 90 E C 1.959 178.698 176.600 0.232 0.000 0.985 90 E CA 0.972 57.461 56.400 0.148 0.000 0.801 90 E CB -0.367 29.432 29.700 0.165 0.000 0.750 90 E HN 0.726 nan 8.360 nan 0.000 0.452 91 I N 1.727 122.411 120.570 0.191 0.000 2.179 91 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 91 I C 1.996 178.233 176.117 0.201 0.000 1.088 91 I CA 0.875 62.304 61.300 0.215 0.000 1.357 91 I CB -0.321 37.777 38.000 0.163 0.000 1.051 91 I HN 0.015 nan 8.210 nan 0.000 0.409 92 N N 1.134 119.913 118.700 0.131 0.000 2.104 92 N HA -0.212 4.527 4.740 -0.001 0.000 0.190 92 N C 1.867 177.408 175.510 0.052 0.000 1.024 92 N CA 1.425 54.533 53.050 0.097 0.000 0.853 92 N CB -0.481 38.047 38.487 0.068 0.000 1.008 92 N HN 0.475 nan 8.380 nan 0.000 0.424 93 R N -0.454 120.033 120.500 -0.021 0.000 2.075 93 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 93 R C 1.723 177.857 176.300 -0.277 0.000 1.126 93 R CA 1.276 57.259 56.100 -0.196 0.000 0.963 93 R CB -0.847 29.258 30.300 -0.326 0.000 0.858 93 R HN 0.244 nan 8.270 nan 0.000 0.435 94 W N 1.085 122.394 121.300 0.016 0.000 2.476 94 W HA 0.206 4.866 4.660 -0.001 0.000 0.281 94 W C 2.110 178.705 176.519 0.126 0.000 1.230 94 W CA 0.083 57.452 57.345 0.041 0.000 1.287 94 W CB 0.020 29.475 29.460 -0.010 0.000 1.108 94 W HN -0.038 nan 8.180 nan 0.000 0.567 95 I N 0.167 120.909 120.570 0.287 0.000 2.202 95 I HA -0.292 3.877 4.170 -0.001 0.000 0.242 95 I C 2.580 178.763 176.117 0.109 0.000 1.091 95 I CA 1.440 62.886 61.300 0.243 0.000 1.368 95 I CB -0.874 37.282 38.000 0.259 0.000 1.058 95 I HN -0.055 nan 8.210 nan 0.000 0.410 96 A N 0.542 123.407 122.820 0.075 0.000 1.972 96 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 96 A C 2.207 179.774 177.584 -0.030 0.000 1.169 96 A CA 1.328 53.372 52.037 0.011 0.000 0.635 96 A CB -0.922 18.074 19.000 -0.008 0.000 0.810 96 A HN 0.482 nan 8.150 nan 0.000 0.446 97 F N 1.145 120.999 119.950 -0.160 0.000 2.102 97 F HA -0.156 4.371 4.527 0.000 0.000 0.298 97 F C 2.497 178.205 175.800 -0.153 0.000 1.105 97 F CA 2.046 59.942 58.000 -0.173 0.000 1.239 97 F CB -0.433 38.452 39.000 -0.192 0.000 0.991 97 F HN 0.182 nan 8.300 nan 0.000 0.474 98 S N 0.162 115.706 115.700 -0.260 0.000 2.371 98 S HA -0.172 4.298 4.470 -0.001 0.000 0.224 98 S C 1.963 176.181 174.600 -0.637 0.000 1.029 98 S CA 1.076 58.939 58.200 -0.563 0.000 0.978 98 S CB -0.666 62.111 63.200 -0.704 0.000 0.833 98 S HN 0.552 nan 8.310 nan 0.000 0.466 99 N N 0.795 119.157 118.700 -0.563 0.000 2.058 99 N HA -0.120 4.620 4.740 -0.001 0.000 0.191 99 N C 1.603 177.068 175.510 -0.075 0.000 1.037 99 N CA 1.747 54.698 53.050 -0.165 0.000 0.848 99 N CB 0.008 38.545 38.487 0.082 0.000 1.021 99 N HN 0.498 nan 8.380 nan 0.000 0.422 100 S N -1.813 113.808 115.700 -0.132 0.000 2.512 100 S HA 0.162 4.631 4.470 -0.001 0.000 0.216 100 S C 0.715 175.188 174.600 -0.212 0.000 1.006 100 S CA -0.220 57.898 58.200 -0.138 0.000 0.915 100 S CB 0.585 63.737 63.200 -0.081 0.000 0.824 100 S HN 0.190 nan 8.310 nan 0.000 0.497 101 D N 1.431 121.658 120.400 -0.289 0.000 2.725 101 D HA 0.222 4.862 4.640 -0.001 0.000 0.269 101 D C 2.045 178.100 176.300 -0.409 0.000 1.018 101 D CA 0.626 54.416 54.000 -0.350 0.000 0.956 101 D CB -0.178 40.391 40.800 -0.386 0.000 1.141 101 D HN 0.240 nan 8.370 nan 0.000 0.478 102 V N 1.140 120.752 119.914 -0.503 0.000 2.239 102 V HA -0.192 3.927 4.120 -0.001 0.000 0.242 102 V C 2.412 178.524 176.094 0.029 0.000 1.038 102 V CA 1.701 63.788 62.300 -0.354 0.000 1.002 102 V CB -0.782 30.777 31.823 -0.440 0.000 0.641 102 V HN 0.293 nan 8.190 nan 0.000 0.449 103 H N 1.147 120.221 119.070 0.005 0.000 2.289 103 H HA -0.172 4.384 4.556 -0.001 0.000 0.294 103 H C -0.310 174.978 175.328 -0.067 0.000 1.095 103 H CA 2.254 58.446 56.048 0.239 0.000 1.256 103 H CB -0.729 29.201 29.762 0.280 0.000 1.359 103 H HN 0.369 nan 8.280 nan 0.000 0.487 104 P HA -0.122 nan 4.420 nan 0.000 0.223 104 P C 1.283 178.025 177.300 -0.930 0.000 1.151 104 P CA 0.945 63.205 63.100 -1.400 0.000 0.787 104 P CB -0.053 30.797 31.700 -1.417 0.000 0.788 105 M N -2.100 117.253 119.600 -0.411 0.000 2.460 105 M HA -0.058 4.422 4.480 -0.001 0.000 0.263 105 M C 1.029 177.224 176.300 -0.175 0.000 1.071 105 M CA 1.398 56.529 55.300 -0.282 0.000 1.096 105 M CB -1.082 31.331 32.600 -0.310 0.000 1.408 105 M HN -0.103 nan 8.290 nan 0.000 0.463 106 Y N -2.348 117.979 120.300 0.045 0.000 2.544 106 Y HA -0.115 4.435 4.550 -0.001 0.000 0.286 106 Y C 1.386 177.539 175.900 0.422 0.000 1.141 106 Y CA 0.425 58.696 58.100 0.285 0.000 1.299 106 Y CB -0.322 38.388 38.460 0.417 0.000 1.030 106 Y HN 0.248 nan 8.280 nan 0.000 0.543 107 W N 0.010 121.491 121.300 0.301 0.000 2.318 107 W HA -0.264 4.396 4.660 -0.000 0.000 0.313 107 W C 2.518 179.145 176.519 0.180 0.000 1.221 107 W CA 1.469 58.944 57.345 0.218 0.000 1.266 107 W CB -1.423 28.120 29.460 0.138 0.000 1.150 107 W HN 0.055 nan 8.180 nan 0.000 0.496 108 A N -0.441 122.581 122.820 0.337 0.000 2.015 108 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 108 A C 2.074 179.717 177.584 0.098 0.000 1.163 108 A CA 1.229 53.371 52.037 0.175 0.000 0.646 108 A CB -0.877 18.184 19.000 0.103 0.000 0.806 108 A HN 0.267 nan 8.150 nan 0.000 0.448 109 L N -2.259 119.028 121.223 0.107 0.000 2.554 109 L HA 0.125 4.465 4.340 -0.001 0.000 0.226 109 L C 0.344 176.998 176.870 -0.359 0.000 1.137 109 L CA 0.301 55.083 54.840 -0.097 0.000 0.863 109 L CB 0.036 42.055 42.059 -0.067 0.000 0.985 109 L HN 0.351 nan 8.230 nan 0.000 0.451 110 F N -0.542 119.473 119.950 0.109 0.000 2.881 110 F HA 0.388 4.914 4.527 -0.001 0.000 0.343 110 F C 1.339 177.163 175.800 0.040 0.000 1.233 110 F CA -0.255 57.776 58.000 0.051 0.000 1.262 110 F CB 0.575 39.582 39.000 0.011 0.000 0.980 110 F HN -0.001 nan 8.300 nan 0.000 0.506 111 G N 0.195 109.064 108.800 0.115 0.000 2.155 111 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.257 111 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.257 111 G C 1.458 176.409 174.900 0.085 0.000 0.983 111 G CA 0.284 45.427 45.100 0.071 0.000 0.676 111 G HN 0.714 nan 8.290 nan 0.000 0.528 112 G N -0.262 108.620 108.800 0.136 0.000 2.509 112 G HA2 0.207 4.166 3.960 -0.001 0.000 0.218 112 G HA3 0.207 4.166 3.960 -0.001 0.000 0.218 112 G C 1.441 176.465 174.900 0.207 0.000 1.124 112 G CA 2.002 47.192 45.100 0.151 0.000 0.776 112 G HN 1.495 nan 8.290 nan 0.000 0.547 113 T N -2.731 111.870 114.554 0.078 0.000 3.214 113 T HA 0.594 4.943 4.350 -0.001 0.000 0.264 113 T C 2.018 176.487 174.700 -0.385 0.000 1.012 113 T CA 0.743 62.729 62.100 -0.189 0.000 0.901 113 T CB 0.878 69.654 68.868 -0.154 0.000 1.070 113 T HN 0.162 nan 8.240 nan 0.000 0.561 114 A N 1.745 124.484 122.820 -0.134 0.000 2.019 114 A HA -0.029 4.291 4.320 -0.001 0.000 0.219 114 A C 1.937 179.447 177.584 -0.122 0.000 1.164 114 A CA 1.432 53.408 52.037 -0.101 0.000 0.644 114 A CB -1.158 17.838 19.000 -0.008 0.000 0.805 114 A HN 0.898 nan 8.150 nan 0.000 0.449 115 Y N -0.905 119.396 120.300 0.000 0.000 2.384 115 Y HA -0.085 4.464 4.550 -0.001 0.000 0.289 115 Y C 1.585 177.486 175.900 0.001 0.000 1.152 115 Y CA 1.053 59.152 58.100 -0.002 0.000 1.258 115 Y CB -0.833 37.624 38.460 -0.005 0.000 0.979 115 Y HN 0.163 nan 8.280 nan 0.000 0.549 116 L N -0.222 120.623 121.223 -0.631 0.000 2.191 116 L HA -0.256 4.083 4.340 -0.001 0.000 0.212 116 L C 1.715 178.507 176.870 -0.129 0.000 1.103 116 L CA 1.505 56.138 54.840 -0.344 0.000 0.769 116 L CB -0.470 41.350 42.059 -0.399 0.000 0.908 116 L HN 0.363 nan 8.230 nan 0.000 0.438 117 Q N -1.285 118.448 119.800 -0.113 0.000 2.384 117 Q HA -0.329 4.010 4.340 -0.001 0.000 0.179 117 Q C 0.545 176.514 176.000 -0.052 0.000 2.853 117 Q CA 2.102 57.872 55.803 -0.054 0.000 0.358 117 Q CB -1.517 27.210 28.738 -0.018 0.000 0.345 117 Q HN 0.607 nan 8.270 nan 0.000 0.478 118 D N 3.130 123.498 120.400 -0.053 0.000 2.401 118 D HA 0.122 4.762 4.640 -0.001 0.000 0.254 118 D C -1.440 174.830 176.300 -0.050 0.000 1.192 118 D CA -1.024 52.951 54.000 -0.042 0.000 0.885 118 D CB 1.013 41.792 40.800 -0.034 0.000 1.147 118 D HN -0.017 nan 8.370 nan 0.000 0.478 119 P HA -0.178 nan 4.420 nan 0.000 0.216 119 P C 1.012 178.289 177.300 -0.038 0.000 1.150 119 P CA 1.190 64.267 63.100 -0.038 0.000 0.837 119 P CB 0.183 31.867 31.700 -0.028 0.000 0.786 120 Q N -1.640 118.141 119.800 -0.032 0.000 2.079 120 Q HA -0.096 4.243 4.340 -0.001 0.000 0.200 120 Q C 2.113 178.093 176.000 -0.033 0.000 0.974 120 Q CA 1.282 57.068 55.803 -0.028 0.000 0.840 120 Q CB -0.375 28.351 28.738 -0.021 0.000 0.898 120 Q HN 0.173 nan 8.270 nan 0.000 0.430 121 M N -0.098 119.478 119.600 -0.041 0.000 2.132 121 M HA -0.129 4.350 4.480 -0.001 0.000 0.263 121 M C 2.166 178.425 176.300 -0.068 0.000 1.065 121 M CA 1.378 56.648 55.300 -0.050 0.000 1.122 121 M CB -0.667 31.901 32.600 -0.054 0.000 1.365 121 M HN 0.266 nan 8.290 nan 0.000 0.411 122 I N 0.260 120.779 120.570 -0.084 0.000 2.163 122 I HA -0.268 3.901 4.170 -0.001 0.000 0.243 122 I C 2.621 178.701 176.117 -0.062 0.000 1.085 122 I CA 1.313 62.558 61.300 -0.093 0.000 1.347 122 I CB -0.608 37.335 38.000 -0.095 0.000 1.044 122 I HN 0.214 nan 8.210 nan 0.000 0.408 123 A N 0.712 123.503 122.820 -0.048 0.000 1.933 123 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 123 A C 2.397 179.962 177.584 -0.032 0.000 1.175 123 A CA 1.470 53.484 52.037 -0.038 0.000 0.628 123 A CB -0.553 18.429 19.000 -0.031 0.000 0.814 123 A HN 0.314 nan 8.150 nan 0.000 0.444 124 R N 0.093 120.575 120.500 -0.031 0.000 2.096 124 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 124 R C 2.655 178.942 176.300 -0.022 0.000 1.127 124 R CA 1.632 57.718 56.100 -0.023 0.000 0.968 124 R CB -0.364 29.924 30.300 -0.020 0.000 0.861 124 R HN 0.737 nan 8.270 nan 0.000 0.440 125 S N 0.565 116.249 115.700 -0.027 0.000 2.383 125 S HA -0.191 4.279 4.470 -0.001 0.000 0.227 125 S C 1.896 176.486 174.600 -0.015 0.000 1.026 125 S CA 0.940 59.130 58.200 -0.017 0.000 0.981 125 S CB -0.102 63.082 63.200 -0.025 0.000 0.818 125 S HN 0.340 nan 8.310 nan 0.000 0.472 126 Q N 0.848 120.633 119.800 -0.026 0.000 2.083 126 Q HA -0.063 4.277 4.340 -0.001 0.000 0.198 126 Q C 1.735 177.715 176.000 -0.033 0.000 0.969 126 Q CA 1.457 57.242 55.803 -0.031 0.000 0.838 126 Q CB -0.192 28.522 28.738 -0.040 0.000 0.900 126 Q HN 0.557 nan 8.270 nan 0.000 0.436 127 D N 0.406 120.789 120.400 -0.028 0.000 2.117 127 D HA -0.155 4.485 4.640 -0.001 0.000 0.197 127 D C 1.532 177.816 176.300 -0.026 0.000 0.987 127 D CA 1.121 55.107 54.000 -0.024 0.000 0.829 127 D CB -0.332 40.457 40.800 -0.019 0.000 0.961 127 D HN 0.177 nan 8.370 nan 0.000 0.460 128 N N 0.672 119.357 118.700 -0.026 0.000 2.084 128 N HA -0.153 4.587 4.740 -0.001 0.000 0.190 128 N C 1.661 177.143 175.510 -0.048 0.000 1.030 128 N CA 1.866 54.899 53.050 -0.028 0.000 0.849 128 N CB -0.115 38.361 38.487 -0.018 0.000 1.012 128 N HN 0.068 nan 8.380 nan 0.000 0.423 129 A N 0.619 123.405 122.820 -0.056 0.000 1.908 129 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 129 A C 2.234 179.738 177.584 -0.134 0.000 1.181 129 A CA 1.366 53.343 52.037 -0.100 0.000 0.627 129 A CB -0.553 18.398 19.000 -0.082 0.000 0.818 129 A HN 0.365 nan 8.150 nan 0.000 0.445 130 R N -1.303 119.146 120.500 -0.086 0.000 2.075 130 R HA -0.113 4.227 4.340 -0.001 0.000 0.232 130 R C 2.842 179.120 176.300 -0.036 0.000 1.126 130 R CA 1.680 57.746 56.100 -0.056 0.000 0.963 130 R CB -0.536 29.751 30.300 -0.023 0.000 0.858 130 R HN 0.712 nan 8.270 nan 0.000 0.435 131 Q N 1.589 121.368 119.800 -0.035 0.000 2.079 131 Q HA -0.111 4.229 4.340 -0.001 0.000 0.200 131 Q C 1.915 177.893 176.000 -0.036 0.000 0.974 131 Q CA 1.315 57.105 55.803 -0.023 0.000 0.840 131 Q CB -0.355 28.372 28.738 -0.019 0.000 0.898 131 Q HN 0.207 nan 8.270 nan 0.000 0.430 132 K N -0.020 120.340 120.400 -0.067 0.000 2.148 132 K HA 0.069 4.389 4.320 -0.001 0.000 0.204 132 K C 2.193 178.712 176.600 -0.135 0.000 1.050 132 K CA 1.026 57.258 56.287 -0.092 0.000 0.942 132 K CB -0.100 32.334 32.500 -0.111 0.000 0.724 132 K HN 0.479 nan 8.250 nan 0.000 0.446 133 L N 0.476 121.598 121.223 -0.168 0.000 2.072 133 L HA -0.102 4.238 4.340 -0.001 0.000 0.205 133 L C 2.777 179.601 176.870 -0.077 0.000 1.079 133 L CA 0.994 55.684 54.840 -0.251 0.000 0.752 133 L CB -0.362 41.535 42.059 -0.270 0.000 0.906 133 L HN 0.136 nan 8.230 nan 0.000 0.436 134 R N 0.122 120.660 120.500 0.064 0.000 2.103 134 R HA -0.173 4.166 4.340 -0.001 0.000 0.242 134 R C 2.105 178.468 176.300 0.105 0.000 1.142 134 R CA 1.902 58.088 56.100 0.143 0.000 0.960 134 R CB -0.447 29.906 30.300 0.089 0.000 0.858 134 R HN 0.130 nan 8.270 nan 0.000 0.439 135 V N 1.391 121.326 119.914 0.036 0.000 2.287 135 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 135 V C 2.435 178.562 176.094 0.055 0.000 1.053 135 V CA 1.959 64.280 62.300 0.035 0.000 1.027 135 V CB -0.477 31.350 31.823 0.007 0.000 0.646 135 V HN 0.351 nan 8.190 nan 0.000 0.447 136 L N -1.675 119.544 121.223 -0.006 0.000 2.093 136 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 136 L C 2.526 179.520 176.870 0.207 0.000 1.085 136 L CA 1.594 56.459 54.840 0.042 0.000 0.755 136 L CB -0.576 41.325 42.059 -0.263 0.000 0.904 136 L HN 0.301 nan 8.230 nan 0.000 0.435 137 Y N -0.077 120.338 120.300 0.192 0.000 2.373 137 Y HA -0.162 4.387 4.550 -0.001 0.000 0.293 137 Y C 2.667 178.642 175.900 0.125 0.000 1.129 137 Y CA 0.613 58.819 58.100 0.176 0.000 1.226 137 Y CB -0.498 38.031 38.460 0.116 0.000 1.000 137 Y HN 0.228 nan 8.280 nan 0.000 0.549 138 Q N -0.396 119.545 119.800 0.234 0.000 2.119 138 Q HA -0.181 4.158 4.340 -0.001 0.000 0.201 138 Q C 2.341 178.423 176.000 0.136 0.000 0.972 138 Q CA 1.103 56.995 55.803 0.148 0.000 0.847 138 Q CB -0.092 28.709 28.738 0.106 0.000 0.903 138 Q HN 0.383 nan 8.270 nan 0.000 0.433 139 R N 0.175 120.767 120.500 0.154 0.000 2.073 139 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 139 R C 2.175 178.553 176.300 0.131 0.000 1.134 139 R CA 1.324 57.502 56.100 0.131 0.000 0.952 139 R CB -0.235 30.145 30.300 0.133 0.000 0.850 139 R HN 0.228 nan 8.270 nan 0.000 0.433 140 A N 0.514 123.423 122.820 0.148 0.000 1.902 140 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 140 A C 1.786 179.382 177.584 0.020 0.000 1.181 140 A CA 2.018 54.088 52.037 0.054 0.000 0.623 140 A CB -0.690 18.432 19.000 0.204 0.000 0.818 140 A HN 0.542 nan 8.150 nan 0.000 0.443 141 D N -0.406 120.038 120.400 0.073 0.000 2.117 141 D HA -0.014 4.626 4.640 -0.001 0.000 0.197 141 D C 2.003 178.311 176.300 0.012 0.000 0.987 141 D CA 1.525 55.541 54.000 0.027 0.000 0.829 141 D CB -0.177 40.653 40.800 0.050 0.000 0.961 141 D HN 0.335 nan 8.370 nan 0.000 0.460 142 A N -0.709 122.149 122.820 0.063 0.000 1.933 142 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 142 A C 2.103 179.762 177.584 0.124 0.000 1.175 142 A CA 1.992 54.076 52.037 0.079 0.000 0.628 142 A CB -1.069 17.999 19.000 0.113 0.000 0.814 142 A HN 0.518 nan 8.150 nan 0.000 0.444 143 H N -0.303 118.793 119.070 0.043 0.000 2.363 143 H HA 0.100 4.656 4.556 -0.000 0.000 0.301 143 H C 1.573 176.935 175.328 0.056 0.000 1.074 143 H CA 1.687 57.776 56.048 0.069 0.000 1.354 143 H CB -0.213 29.503 29.762 -0.076 0.000 1.397 143 H HN 0.350 nan 8.280 nan 0.000 0.516 144 L N 0.151 121.300 121.223 -0.124 0.000 2.465 144 L HA -0.048 4.292 4.340 -0.001 0.000 0.224 144 L C 2.243 178.986 176.870 -0.212 0.000 1.145 144 L CA 0.647 55.369 54.840 -0.197 0.000 0.834 144 L CB -0.170 41.777 42.059 -0.187 0.000 0.944 144 L HN 0.232 nan 8.230 nan 0.000 0.451 145 K N -0.581 119.662 120.400 -0.262 0.000 2.147 145 K HA -0.111 4.208 4.320 -0.001 0.000 0.205 145 K C 1.201 177.391 176.600 -0.683 0.000 1.049 145 K CA 0.958 56.960 56.287 -0.475 0.000 0.936 145 K CB 0.025 32.156 32.500 -0.614 0.000 0.722 145 K HN 0.459 nan 8.250 nan 0.000 0.446 146 H N -1.422 117.519 119.070 -0.215 0.000 2.784 146 H HA 0.191 4.746 4.556 -0.001 0.000 0.273 146 H C -0.407 174.491 175.328 -0.716 0.000 1.112 146 H CA 0.013 55.823 56.048 -0.397 0.000 1.162 146 H CB 0.464 29.992 29.762 -0.391 0.000 1.586 146 H HN 0.143 nan 8.280 nan 0.000 0.548 147 H N -1.195 117.737 119.070 -0.230 0.000 2.856 147 H HA 0.239 4.794 4.556 -0.001 0.000 0.355 147 H C 1.129 176.297 175.328 -0.267 0.000 1.079 147 H CA 0.261 56.157 56.048 -0.253 0.000 1.240 147 H CB 0.990 30.493 29.762 -0.433 0.000 1.701 147 H HN 0.223 nan 8.280 nan 0.000 0.527 148 N N 1.967 120.582 118.700 -0.142 0.000 2.216 148 N HA -0.030 4.710 4.740 -0.001 0.000 0.183 148 N C 0.057 175.123 175.510 -0.740 0.000 1.017 148 N CA 1.008 53.805 53.050 -0.421 0.000 0.861 148 N CB -0.039 38.220 38.487 -0.380 0.000 0.986 148 N HN 0.497 nan 8.380 nan 0.000 0.428 149 W N -2.103 119.237 121.300 0.066 0.000 2.902 149 W HA 0.636 5.294 4.660 -0.004 0.000 0.346 149 W C 0.948 177.443 176.519 -0.041 0.000 1.139 149 W CA -0.811 56.586 57.345 0.087 0.000 1.139 149 W CB 1.149 30.650 29.460 0.069 0.000 1.439 149 W HN -0.071 nan 8.180 nan 0.000 0.558 150 L N 1.709 122.998 121.223 0.110 0.000 2.017 150 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 150 L C 1.115 177.845 176.870 -0.234 0.000 1.073 150 L CA 1.422 56.038 54.840 -0.373 0.000 0.745 150 L CB -0.712 40.971 42.059 -0.627 0.000 0.894 150 L HN 0.460 nan 8.230 nan 0.000 0.432 151 A N -0.722 122.131 122.820 0.056 0.000 2.342 151 A HA 0.448 4.767 4.320 -0.001 0.000 0.323 151 A C 0.212 177.894 177.584 0.163 0.000 1.125 151 A CA -0.518 51.618 52.037 0.165 0.000 0.785 151 A CB 0.851 19.995 19.000 0.241 0.000 1.221 151 A HN 0.393 nan 8.150 nan 0.000 0.463 152 N N 1.019 119.810 118.700 0.151 0.000 2.713 152 N HA -0.243 4.496 4.740 -0.001 0.000 0.251 152 N C 0.958 176.559 175.510 0.151 0.000 1.117 152 N CA 2.104 55.234 53.050 0.134 0.000 0.770 152 N CB -1.426 37.121 38.487 0.101 0.000 1.137 152 N HN 2.187 nan 8.380 nan 0.000 0.566 153 G N -0.444 108.482 108.800 0.211 0.000 2.203 153 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.263 153 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.263 153 G C -0.161 174.942 174.900 0.340 0.000 1.012 153 G CA 1.134 46.398 45.100 0.273 0.000 0.749 153 G HN 0.617 nan 8.290 nan 0.000 0.512 154 Q N -1.021 118.901 119.800 0.203 0.000 2.359 154 Q HA 0.444 4.783 4.340 -0.001 0.000 0.274 154 Q C 0.369 176.154 176.000 -0.358 0.000 1.074 154 Q CA -1.139 54.589 55.803 -0.125 0.000 0.810 154 Q CB 1.731 30.408 28.738 -0.102 0.000 1.342 154 Q HN 0.581 nan 8.270 nan 0.000 0.427 155 R N 0.507 120.369 120.500 -1.063 0.000 2.570 155 R HA 0.377 4.717 4.340 -0.001 0.000 0.277 155 R C -0.378 175.716 176.300 -0.343 0.000 1.039 155 R CA 0.253 55.748 56.100 -1.009 0.000 1.065 155 R CB 0.366 29.549 30.300 -1.863 0.000 0.964 155 R HN 0.653 nan 8.270 nan 0.000 0.428 156 S N 0.984 116.718 115.700 0.057 0.000 2.776 156 S HA 0.418 4.888 4.470 -0.001 0.000 0.292 156 S C 0.910 175.732 174.600 0.370 0.000 1.187 156 S CA -0.591 57.735 58.200 0.211 0.000 0.834 156 S CB 1.057 64.354 63.200 0.162 0.000 1.199 156 S HN 0.601 nan 8.310 nan 0.000 0.514 157 G N 0.346 109.305 108.800 0.264 0.000 2.470 157 G HA2 0.115 4.075 3.960 -0.001 0.000 0.220 157 G HA3 0.115 4.075 3.960 -0.001 0.000 0.220 157 G C 1.417 176.489 174.900 0.286 0.000 1.121 157 G CA 0.967 46.194 45.100 0.212 0.000 0.766 157 G HN 1.220 nan 8.290 nan 0.000 0.553 158 A N 1.307 124.324 122.820 0.328 0.000 1.902 158 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 158 A C 2.093 179.931 177.584 0.422 0.000 1.181 158 A CA 1.976 54.242 52.037 0.381 0.000 0.623 158 A CB -0.361 18.866 19.000 0.379 0.000 0.818 158 A HN 0.330 nan 8.150 nan 0.000 0.443 159 D N 0.096 120.783 120.400 0.479 0.000 2.117 159 D HA -0.053 4.586 4.640 -0.001 0.000 0.198 159 D C 2.280 178.954 176.300 0.624 0.000 0.982 159 D CA 1.428 55.855 54.000 0.711 0.000 0.828 159 D CB -0.388 40.922 40.800 0.849 0.000 0.967 159 D HN 0.439 nan 8.370 nan 0.000 0.464 160 A N 0.718 123.747 122.820 0.348 0.000 1.902 160 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 160 A C 2.179 179.898 177.584 0.224 0.000 1.181 160 A CA 1.134 53.220 52.037 0.082 0.000 0.623 160 A CB -0.911 17.934 19.000 -0.259 0.000 0.818 160 A HN 0.203 nan 8.150 nan 0.000 0.443 161 Y N -0.273 120.105 120.300 0.131 0.000 2.133 161 Y HA -0.116 4.433 4.550 -0.001 0.000 0.287 161 Y C 2.151 178.106 175.900 0.091 0.000 1.134 161 Y CA 1.235 59.383 58.100 0.080 0.000 1.133 161 Y CB -0.819 37.712 38.460 0.119 0.000 0.987 161 Y HN 0.256 nan 8.280 nan 0.000 0.502 162 L N -0.358 121.115 121.223 0.417 0.000 2.013 162 L HA -0.268 4.072 4.340 -0.001 0.000 0.212 162 L C 2.349 179.446 176.870 0.378 0.000 1.073 162 L CA 2.203 57.262 54.840 0.365 0.000 0.753 162 L CB -1.480 40.773 42.059 0.323 0.000 0.890 162 L HN 0.362 nan 8.230 nan 0.000 0.432 163 Y N -0.633 119.910 120.300 0.404 0.000 2.114 163 Y HA -0.269 4.280 4.550 -0.000 0.000 0.282 163 Y C 2.281 178.218 175.900 0.062 0.000 1.165 163 Y CA 2.282 60.558 58.100 0.293 0.000 1.148 163 Y CB -0.724 37.808 38.460 0.119 0.000 0.972 163 Y HN 0.043 nan 8.280 nan 0.000 0.504 164 V N 0.314 120.066 119.914 -0.269 0.000 2.295 164 V HA -0.345 3.774 4.120 -0.001 0.000 0.246 164 V C 2.668 178.099 176.094 -1.104 0.000 1.049 164 V CA 2.569 64.503 62.300 -0.611 0.000 1.024 164 V CB -1.571 30.005 31.823 -0.411 0.000 0.648 164 V HN 0.720 nan 8.190 nan 0.000 0.447 165 T N -1.212 112.785 114.554 -0.928 0.000 2.759 165 T HA -0.191 4.159 4.350 -0.001 0.000 0.269 165 T C 1.852 176.346 174.700 -0.343 0.000 1.042 165 T CA 1.654 63.194 62.100 -0.934 0.000 1.140 165 T CB -0.519 68.197 68.868 -0.253 0.000 0.864 165 T HN 0.388 nan 8.240 nan 0.000 0.455 166 L N 0.038 121.151 121.223 -0.182 0.000 2.201 166 L HA 0.051 4.391 4.340 -0.001 0.000 0.212 166 L C 3.263 180.044 176.870 -0.148 0.000 1.105 166 L CA 1.086 55.842 54.840 -0.141 0.000 0.775 166 L CB -0.386 41.669 42.059 -0.006 0.000 0.913 166 L HN 0.246 nan 8.230 nan 0.000 0.440 167 R N -0.867 119.511 120.500 -0.203 0.000 2.092 167 R HA -0.164 4.175 4.340 -0.001 0.000 0.231 167 R C 2.109 178.459 176.300 0.084 0.000 1.119 167 R CA 1.433 57.485 56.100 -0.080 0.000 0.970 167 R CB -0.271 29.909 30.300 -0.201 0.000 0.864 167 R HN 0.377 nan 8.270 nan 0.000 0.440 168 W N 0.628 121.899 121.300 -0.048 0.000 2.381 168 W HA 0.045 4.705 4.660 0.000 0.000 0.301 168 W C 2.418 179.035 176.519 0.164 0.000 1.205 168 W CA 0.399 57.755 57.345 0.019 0.000 1.285 168 W CB -1.199 28.072 29.460 -0.314 0.000 1.133 168 W HN 0.157 nan 8.180 nan 0.000 0.521 169 A N 0.954 124.018 122.820 0.407 0.000 1.892 169 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 169 A C 2.031 179.707 177.584 0.152 0.000 1.188 169 A CA 2.470 54.721 52.037 0.357 0.000 0.631 169 A CB -0.850 18.253 19.000 0.171 0.000 0.822 169 A HN 0.307 nan 8.150 nan 0.000 0.447 170 K N -0.581 119.842 120.400 0.039 0.000 2.211 170 K HA -0.063 4.257 4.320 -0.001 0.000 0.203 170 K C 2.350 178.984 176.600 0.056 0.000 1.050 170 K CA 1.593 57.874 56.287 -0.009 0.000 0.945 170 K CB -0.166 32.279 32.500 -0.093 0.000 0.732 170 K HN 0.497 nan 8.250 nan 0.000 0.451 171 K N 0.603 121.077 120.400 0.123 0.000 2.262 171 K HA 0.043 4.362 4.320 -0.001 0.000 0.200 171 K C 1.701 178.347 176.600 0.078 0.000 1.049 171 K CA 1.167 57.525 56.287 0.118 0.000 0.979 171 K CB -0.313 32.296 32.500 0.181 0.000 0.773 171 K HN 0.177 nan 8.250 nan 0.000 0.474 172 V N -3.501 116.477 119.914 0.106 0.000 3.376 172 V HA 0.519 4.639 4.120 -0.001 0.000 0.313 172 V C 1.230 177.348 176.094 0.041 0.000 1.393 172 V CA 0.393 62.713 62.300 0.033 0.000 1.125 172 V CB -0.614 31.184 31.823 -0.040 0.000 1.037 172 V HN 0.965 nan 8.190 nan 0.000 0.440 173 G N 0.490 109.322 108.800 0.053 0.000 2.160 173 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.244 173 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.244 173 G C -0.005 174.921 174.900 0.043 0.000 1.022 173 G CA 0.098 45.217 45.100 0.033 0.000 0.741 173 G HN 0.848 nan 8.290 nan 0.000 0.508 174 V N 0.785 120.748 119.914 0.082 0.000 2.508 174 V HA 0.280 4.399 4.120 -0.001 0.000 0.281 174 V C 0.817 176.945 176.094 0.056 0.000 1.041 174 V CA -0.086 62.269 62.300 0.092 0.000 1.016 174 V CB 1.483 33.421 31.823 0.191 0.000 0.984 174 V HN 0.435 nan 8.190 nan 0.000 0.478 175 D N 4.657 125.085 120.400 0.047 0.000 2.346 175 D HA 0.139 4.778 4.640 -0.001 0.000 0.260 175 D C 0.469 176.787 176.300 0.030 0.000 1.252 175 D CA 0.303 54.319 54.000 0.028 0.000 0.895 175 D CB 0.581 41.397 40.800 0.026 0.000 1.097 175 D HN 0.474 nan 8.370 nan 0.000 0.489 176 L N 2.631 123.847 121.223 -0.012 0.000 2.857 176 L HA 0.145 4.485 4.340 -0.001 0.000 0.249 176 L C 0.792 177.646 176.870 -0.027 0.000 1.172 176 L CA -0.399 54.418 54.840 -0.038 0.000 0.980 176 L CB -0.050 41.928 42.059 -0.134 0.000 1.299 176 L HN 0.298 nan 8.230 nan 0.000 0.535 177 S N -1.143 114.550 115.700 -0.011 0.000 2.560 177 S HA 0.160 4.629 4.470 -0.001 0.000 0.284 177 S C 1.070 175.672 174.600 0.003 0.000 1.327 177 S CA 0.121 58.317 58.200 -0.007 0.000 1.055 177 S CB 1.225 64.424 63.200 -0.003 0.000 0.868 177 S HN 0.328 nan 8.310 nan 0.000 0.506 178 S N 0.592 116.292 115.700 0.000 0.000 3.127 178 S HA -0.136 4.334 4.470 -0.001 0.000 0.281 178 S C 0.111 174.715 174.600 0.006 0.000 1.293 178 S CA 1.045 59.247 58.200 0.004 0.000 1.156 178 S CB -2.022 61.183 63.200 0.008 0.000 1.389 178 S HN 0.794 nan 8.310 nan 0.000 0.672 179 L N 1.901 123.127 121.223 0.005 0.000 2.556 179 L HA 0.274 4.613 4.340 -0.001 0.000 0.245 179 L C 0.808 177.679 176.870 0.002 0.000 1.174 179 L CA -0.548 54.298 54.840 0.010 0.000 1.117 179 L CB 0.247 42.319 42.059 0.021 0.000 1.409 179 L HN 0.050 nan 8.230 nan 0.000 0.411 180 D N 1.672 122.069 120.400 -0.006 0.000 2.144 180 D HA -0.153 4.487 4.640 -0.001 0.000 0.199 180 D C 2.049 178.342 176.300 -0.011 0.000 0.984 180 D CA 1.413 55.407 54.000 -0.010 0.000 0.834 180 D CB 0.405 41.194 40.800 -0.020 0.000 0.955 180 D HN 0.544 nan 8.370 nan 0.000 0.465 181 A N 0.601 123.405 122.820 -0.028 0.000 1.929 181 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 181 A C 2.149 179.742 177.584 0.016 0.000 1.176 181 A CA 0.644 52.656 52.037 -0.042 0.000 0.628 181 A CB -0.551 18.394 19.000 -0.093 0.000 0.816 181 A HN 0.187 nan 8.150 nan 0.000 0.444 182 L N -0.375 120.867 121.223 0.031 0.000 2.093 182 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 182 L C 2.649 179.626 176.870 0.179 0.000 1.085 182 L CA 2.252 57.143 54.840 0.086 0.000 0.755 182 L CB -0.578 41.502 42.059 0.035 0.000 0.904 182 L HN 0.359 nan 8.230 nan 0.000 0.435 183 S N -0.890 114.869 115.700 0.098 0.000 2.356 183 S HA -0.193 4.277 4.470 -0.001 0.000 0.223 183 S C 2.165 176.856 174.600 0.150 0.000 1.032 183 S CA 1.289 59.552 58.200 0.105 0.000 1.005 183 S CB -0.405 62.819 63.200 0.039 0.000 0.867 183 S HN 0.603 nan 8.310 nan 0.000 0.449 184 A N 0.576 123.450 122.820 0.090 0.000 1.902 184 A HA 0.000 4.320 4.320 -0.001 0.000 0.217 184 A C 1.991 179.598 177.584 0.039 0.000 1.181 184 A CA 1.623 53.683 52.037 0.038 0.000 0.623 184 A CB -1.097 17.892 19.000 -0.018 0.000 0.818 184 A HN 0.703 nan 8.150 nan 0.000 0.443 185 F N -0.519 119.400 119.950 -0.051 0.000 2.069 185 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 185 F C 1.939 177.774 175.800 0.059 0.000 1.113 185 F CA 2.126 60.084 58.000 -0.072 0.000 1.214 185 F CB -0.538 38.441 39.000 -0.035 0.000 0.978 185 F HN 0.263 nan 8.300 nan 0.000 0.474 186 F N 1.496 121.506 119.950 0.101 0.000 2.126 186 F HA -0.199 4.328 4.527 -0.001 0.000 0.299 186 F C 2.325 178.115 175.800 -0.016 0.000 1.096 186 F CA 2.247 60.301 58.000 0.089 0.000 1.255 186 F CB -0.535 38.568 39.000 0.171 0.000 0.997 186 F HN 0.104 nan 8.300 nan 0.000 0.479 187 E N -0.385 119.868 120.200 0.089 0.000 2.072 187 E HA -0.218 4.132 4.350 -0.001 0.000 0.191 187 E C 2.388 178.905 176.600 -0.139 0.000 0.985 187 E CA 0.895 57.290 56.400 -0.008 0.000 0.801 187 E CB -0.237 29.487 29.700 0.040 0.000 0.750 187 E HN 0.387 nan 8.360 nan 0.000 0.452 188 R N 0.052 120.437 120.500 -0.191 0.000 2.081 188 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 188 R C 2.357 178.529 176.300 -0.213 0.000 1.131 188 R CA 1.198 57.175 56.100 -0.206 0.000 0.960 188 R CB -0.005 30.096 30.300 -0.332 0.000 0.856 188 R HN 0.161 nan 8.270 nan 0.000 0.436 189 M N 0.494 119.853 119.600 -0.401 0.000 2.067 189 M HA -0.151 4.328 4.480 -0.001 0.000 0.260 189 M C 1.864 177.844 176.300 -0.533 0.000 1.069 189 M CA 1.631 56.617 55.300 -0.524 0.000 1.117 189 M CB -0.841 31.189 32.600 -0.951 0.000 1.334 189 M HN 0.127 nan 8.290 nan 0.000 0.407 190 E N 0.023 119.907 120.200 -0.528 0.000 2.204 190 E HA -0.117 4.233 4.350 -0.001 0.000 0.195 190 E C 1.801 178.290 176.600 -0.184 0.000 0.990 190 E CA 1.326 57.520 56.400 -0.343 0.000 0.821 190 E CB -0.121 29.425 29.700 -0.256 0.000 0.750 190 E HN 0.478 nan 8.360 nan 0.000 0.477 191 A N 1.427 124.157 122.820 -0.149 0.000 2.169 191 A HA -0.058 4.261 4.320 -0.001 0.000 0.212 191 A C 0.771 178.318 177.584 -0.063 0.000 1.153 191 A CA 0.042 52.029 52.037 -0.083 0.000 0.756 191 A CB -0.153 18.808 19.000 -0.065 0.000 0.813 191 A HN 0.108 nan 8.150 nan 0.000 0.471 192 D N 0.086 120.442 120.400 -0.074 0.000 2.390 192 D HA 0.195 4.835 4.640 -0.001 0.000 0.249 192 D C -1.137 175.163 176.300 -0.001 0.000 1.144 192 D CA -1.567 52.423 54.000 -0.018 0.000 0.880 192 D CB 1.260 42.090 40.800 0.051 0.000 1.182 192 D HN 0.042 nan 8.370 nan 0.000 0.451 193 P HA -0.069 nan 4.420 nan 0.000 0.218 193 P C 1.298 178.627 177.300 0.048 0.000 1.149 193 P CA 0.866 63.979 63.100 0.021 0.000 0.817 193 P CB 0.110 31.820 31.700 0.015 0.000 0.785 194 G N 0.259 109.139 108.800 0.133 0.000 2.408 194 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.217 194 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.217 194 G C 1.697 176.579 174.900 -0.030 0.000 1.150 194 G CA 0.529 45.720 45.100 0.151 0.000 0.776 194 G HN 0.158 nan 8.290 nan 0.000 0.542 195 V N 0.532 120.427 119.914 -0.032 0.000 2.307 195 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 195 V C 2.892 178.896 176.094 -0.151 0.000 1.045 195 V CA 2.214 64.394 62.300 -0.200 0.000 1.024 195 V CB -0.687 30.948 31.823 -0.313 0.000 0.651 195 V HN 0.403 nan 8.190 nan 0.000 0.449 196 Q N -0.107 119.638 119.800 -0.090 0.000 2.061 196 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 196 Q C 2.426 178.402 176.000 -0.038 0.000 0.984 196 Q CA 1.907 57.678 55.803 -0.053 0.000 0.846 196 Q CB -0.480 28.238 28.738 -0.033 0.000 0.902 196 Q HN 0.673 nan 8.270 nan 0.000 0.421 197 A N 1.113 123.913 122.820 -0.033 0.000 1.908 197 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 197 A C 2.304 179.859 177.584 -0.047 0.000 1.181 197 A CA 1.752 53.783 52.037 -0.011 0.000 0.627 197 A CB -0.917 18.094 19.000 0.019 0.000 0.818 197 A HN 0.420 nan 8.150 nan 0.000 0.445 198 A N -0.238 122.461 122.820 -0.202 0.000 1.877 198 A HA -0.046 4.274 4.320 -0.001 0.000 0.216 198 A C 2.171 179.630 177.584 -0.209 0.000 1.186 198 A CA 1.552 53.273 52.037 -0.527 0.000 0.620 198 A CB -0.682 17.850 19.000 -0.781 0.000 0.822 198 A HN 0.479 nan 8.150 nan 0.000 0.443 199 L N -1.021 120.145 121.223 -0.095 0.000 2.083 199 L HA -0.234 4.106 4.340 -0.001 0.000 0.209 199 L C 2.858 179.759 176.870 0.053 0.000 1.083 199 L CA 1.733 56.579 54.840 0.010 0.000 0.752 199 L CB -0.546 41.529 42.059 0.026 0.000 0.899 199 L HN 0.548 nan 8.230 nan 0.000 0.433 200 Q N 0.016 119.840 119.800 0.040 0.000 2.050 200 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 200 Q C 2.353 178.414 176.000 0.103 0.000 0.980 200 Q CA 1.836 57.674 55.803 0.058 0.000 0.840 200 Q CB -0.109 28.653 28.738 0.039 0.000 0.898 200 Q HN 0.525 nan 8.270 nan 0.000 0.424 201 A N 0.588 123.499 122.820 0.151 0.000 1.969 201 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 201 A C 1.596 179.411 177.584 0.385 0.000 1.169 201 A CA 1.438 53.631 52.037 0.260 0.000 0.635 201 A CB -0.331 18.881 19.000 0.355 0.000 0.810 201 A HN 0.448 nan 8.150 nan 0.000 0.445 202 E N -1.336 119.064 120.200 0.333 0.000 2.489 202 E HA 0.210 4.559 4.350 -0.001 0.000 0.193 202 E C 0.966 177.728 176.600 0.269 0.000 1.057 202 E CA 0.262 56.879 56.400 0.362 0.000 0.866 202 E CB -0.116 29.725 29.700 0.236 0.000 0.916 202 E HN 0.729 nan 8.360 nan 0.000 0.500 203 G N 1.840 110.746 108.800 0.177 0.000 2.198 203 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.257 203 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.257 203 G C 0.010 174.967 174.900 0.096 0.000 1.042 203 G CA 0.079 45.244 45.100 0.108 0.000 0.791 203 G HN 0.143 nan 8.290 nan 0.000 0.502 204 L N -0.492 120.791 121.223 0.100 0.000 2.309 204 L HA 0.903 5.243 4.340 -0.001 0.000 0.282 204 L C 0.820 177.736 176.870 0.076 0.000 1.036 204 L CA -0.373 54.522 54.840 0.091 0.000 0.806 204 L CB 1.177 43.295 42.059 0.099 0.000 1.220 204 L HN 0.438 nan 8.230 nan 0.000 0.429 205 I N 0.000 120.614 120.570 0.074 0.000 2.984 205 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 205 I CA 0.000 61.339 61.300 0.065 0.000 1.566 205 I CB 0.000 38.031 38.000 0.051 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494