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 3f12_1_C DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcQQ RSNWPPWTFG DATA SEQUENCE QGTKVEIKXT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NRGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.626 176.600 0.044 0.000 1.382 1 E CA 0.000 56.425 56.400 0.042 0.000 0.976 1 E CB 0.000 29.731 29.700 0.052 0.000 0.812 2 I N 2.586 123.187 120.570 0.050 0.000 2.537 2 I HA 0.307 4.479 4.170 0.004 0.000 0.276 2 I C -0.733 175.414 176.117 0.051 0.000 1.063 2 I CA -0.721 60.608 61.300 0.049 0.000 1.144 2 I CB 1.280 39.309 38.000 0.048 0.000 1.252 2 I HN 0.070 nan 8.210 nan 0.000 0.480 3 V N 6.184 126.129 119.914 0.053 0.000 2.843 3 V HA 0.067 4.189 4.120 0.004 0.000 0.305 3 V C 0.047 176.178 176.094 0.062 0.000 1.065 3 V CA -0.146 62.190 62.300 0.059 0.000 1.116 3 V CB 1.217 33.075 31.823 0.058 0.000 0.968 3 V HN 0.355 nan 8.190 nan 0.000 0.487 4 L N 3.775 125.038 121.223 0.067 0.000 2.388 4 L HA 0.421 4.763 4.340 0.004 0.000 0.267 4 L C 0.146 177.069 176.870 0.088 0.000 0.995 4 L CA 0.296 55.175 54.840 0.064 0.000 0.864 4 L CB 1.426 43.505 42.059 0.033 0.000 1.216 4 L HN 0.753 nan 8.230 nan 0.000 0.430 5 T N 3.761 118.372 114.554 0.096 0.000 2.738 5 T HA 0.423 4.776 4.350 0.004 0.000 0.298 5 T C -0.079 174.698 174.700 0.127 0.000 0.962 5 T CA -0.384 61.779 62.100 0.106 0.000 0.972 5 T CB 0.485 69.409 68.868 0.094 0.000 0.928 5 T HN 0.414 nan 8.240 nan 0.000 0.474 6 Q N 2.012 121.896 119.800 0.141 0.000 2.241 6 Q HA 0.638 4.981 4.340 0.004 0.000 0.254 6 Q C -0.602 175.490 176.000 0.153 0.000 0.917 6 Q CA -0.710 55.197 55.803 0.173 0.000 0.919 6 Q CB 1.631 30.491 28.738 0.203 0.000 1.237 6 Q HN 0.455 nan 8.270 nan 0.000 0.434 7 S N 2.610 118.406 115.700 0.159 0.000 2.547 7 S HA 0.581 5.054 4.470 0.004 0.000 0.281 7 S C -2.513 172.161 174.600 0.123 0.000 1.118 7 S CA -1.121 57.155 58.200 0.126 0.000 0.947 7 S CB 1.913 65.176 63.200 0.106 0.000 1.053 7 S HN 0.465 nan 8.310 nan 0.000 0.482 8 P HA 0.377 nan 4.420 nan 0.000 0.282 8 P C 0.388 177.756 177.300 0.112 0.000 1.259 8 P CA -0.465 62.696 63.100 0.101 0.000 0.826 8 P CB 1.150 32.905 31.700 0.091 0.000 1.064 9 A N 2.625 125.511 122.820 0.110 0.000 1.851 9 A HA -0.056 4.267 4.320 0.004 0.000 0.216 9 A C 1.239 178.893 177.584 0.117 0.000 1.195 9 A CA 2.343 54.447 52.037 0.111 0.000 0.622 9 A CB -1.517 17.544 19.000 0.102 0.000 0.831 9 A HN 0.719 nan 8.150 nan 0.000 0.444 10 T N -2.589 112.042 114.554 0.129 0.000 2.841 10 T HA 0.556 4.909 4.350 0.004 0.000 0.283 10 T C -1.018 173.758 174.700 0.127 0.000 1.000 10 T CA -0.616 61.566 62.100 0.137 0.000 0.977 10 T CB 1.409 70.376 68.868 0.165 0.000 0.979 10 T HN 0.517 nan 8.240 nan 0.000 0.446 11 L N 3.552 124.844 121.223 0.116 0.000 2.353 11 L HA 0.594 4.937 4.340 0.004 0.000 0.270 11 L C -0.119 176.813 176.870 0.103 0.000 1.003 11 L CA -0.077 54.818 54.840 0.091 0.000 0.862 11 L CB 1.567 43.661 42.059 0.057 0.000 1.221 11 L HN 0.782 nan 8.230 nan 0.000 0.430 12 S N 4.958 120.710 115.700 0.086 0.000 2.411 12 S HA 0.582 5.054 4.470 0.004 0.000 0.304 12 S C -0.228 174.419 174.600 0.079 0.000 1.098 12 S CA -0.212 58.035 58.200 0.079 0.000 1.068 12 S CB -0.145 63.064 63.200 0.016 0.000 1.032 12 S HN 0.472 nan 8.310 nan 0.000 0.511 13 L N 2.459 123.772 121.223 0.149 0.000 2.235 13 L HA 0.656 4.999 4.340 0.004 0.000 0.260 13 L C 0.120 177.128 176.870 0.229 0.000 1.025 13 L CA -0.284 54.640 54.840 0.139 0.000 0.836 13 L CB 2.129 44.241 42.059 0.088 0.000 1.395 13 L HN 0.426 nan 8.230 nan 0.000 0.443 14 S N 0.242 116.047 115.700 0.175 0.000 2.532 14 S HA 0.604 5.077 4.470 0.004 0.000 0.301 14 S C -2.651 172.098 174.600 0.248 0.000 1.083 14 S CA -1.179 57.134 58.200 0.188 0.000 1.025 14 S CB 1.888 65.130 63.200 0.069 0.000 1.056 14 S HN 0.295 nan 8.310 nan 0.000 0.494 15 P HA 0.135 nan 4.420 nan 0.000 0.258 15 P C 0.825 178.185 177.300 0.100 0.000 1.172 15 P CA 1.329 64.584 63.100 0.259 0.000 0.762 15 P CB 0.122 31.935 31.700 0.188 0.000 0.764 16 G N 2.396 111.220 108.800 0.040 0.000 2.376 16 G HA2 -0.170 3.792 3.960 0.004 0.000 0.208 16 G HA3 -0.170 3.792 3.960 0.004 0.000 0.208 16 G C 0.089 174.971 174.900 -0.029 0.000 1.032 16 G CA -0.294 44.803 45.100 -0.005 0.000 0.641 16 G HN 0.571 nan 8.290 nan 0.000 0.503 17 E N 1.127 121.317 120.200 -0.016 0.000 2.376 17 E HA 0.520 4.873 4.350 0.004 0.000 0.254 17 E C 0.262 176.817 176.600 -0.074 0.000 1.213 17 E CA -0.701 55.678 56.400 -0.035 0.000 0.945 17 E CB 1.089 30.781 29.700 -0.015 0.000 1.057 17 E HN 0.342 nan 8.360 nan 0.000 0.479 18 R N 0.102 120.557 120.500 -0.076 0.000 2.308 18 R HA 0.400 4.742 4.340 0.004 0.000 0.305 18 R C -1.123 175.109 176.300 -0.113 0.000 1.053 18 R CA -0.190 55.847 56.100 -0.105 0.000 0.957 18 R CB 0.985 31.232 30.300 -0.088 0.000 1.022 18 R HN 0.602 nan 8.270 nan 0.000 0.461 19 A N 2.693 125.416 122.820 -0.162 0.000 2.324 19 A HA 0.521 4.843 4.320 0.004 0.000 0.330 19 A C -0.859 176.617 177.584 -0.180 0.000 1.165 19 A CA -0.513 51.419 52.037 -0.174 0.000 0.813 19 A CB 1.540 20.389 19.000 -0.251 0.000 1.197 19 A HN 0.693 nan 8.150 nan 0.000 0.484 20 T N 3.615 118.083 114.554 -0.142 0.000 3.038 20 T HA 0.426 4.779 4.350 0.004 0.000 0.344 20 T C -0.163 174.472 174.700 -0.108 0.000 1.054 20 T CA -0.324 61.698 62.100 -0.130 0.000 1.092 20 T CB 0.008 68.831 68.868 -0.075 0.000 1.031 20 T HN 0.480 nan 8.240 nan 0.000 0.482 21 L N 1.435 122.550 121.223 -0.179 0.000 2.468 21 L HA 0.743 5.085 4.340 0.004 0.000 0.254 21 L C 0.552 177.457 176.870 0.057 0.000 1.171 21 L CA -0.644 54.145 54.840 -0.084 0.000 0.809 21 L CB 1.075 43.007 42.059 -0.211 0.000 1.155 21 L HN 0.511 nan 8.230 nan 0.000 0.473 22 S N -0.481 115.362 115.700 0.239 0.000 2.536 22 S HA 0.466 4.939 4.470 0.004 0.000 0.271 22 S C -1.375 173.464 174.600 0.398 0.000 1.134 22 S CA -0.421 57.965 58.200 0.309 0.000 0.897 22 S CB 1.707 65.016 63.200 0.182 0.000 1.094 22 S HN 0.597 nan 8.310 nan 0.000 0.473 23 c N 3.291 122.144 118.600 0.420 0.000 2.381 23 c HA 0.582 5.155 4.570 0.004 0.000 0.328 23 c C 0.012 174.281 174.090 0.298 0.000 1.190 23 c CA -0.731 55.776 56.329 0.297 0.000 1.369 23 c CB 0.709 43.301 42.510 0.136 0.000 2.029 23 c HN 0.813 nan 8.230 nan 0.000 0.448 24 R N 2.337 122.961 120.500 0.206 0.000 2.407 24 R HA 0.742 5.085 4.340 0.004 0.000 0.303 24 R C -0.482 175.917 176.300 0.165 0.000 0.981 24 R CA -0.076 56.130 56.100 0.177 0.000 0.905 24 R CB 1.488 31.862 30.300 0.123 0.000 1.099 24 R HN 0.850 nan 8.270 nan 0.000 0.459 25 A N 1.973 124.901 122.820 0.180 0.000 2.317 25 A HA 0.272 4.594 4.320 0.004 0.000 0.327 25 A C 1.042 178.689 177.584 0.106 0.000 1.178 25 A CA -0.489 51.636 52.037 0.146 0.000 0.817 25 A CB 1.260 20.381 19.000 0.202 0.000 1.189 25 A HN 0.937 nan 8.150 nan 0.000 0.489 26 S N 1.512 117.261 115.700 0.082 0.000 2.383 26 S HA -0.152 4.320 4.470 0.004 0.000 0.229 26 S C 0.709 175.347 174.600 0.063 0.000 1.030 26 S CA 1.549 59.788 58.200 0.066 0.000 1.002 26 S CB -0.579 62.654 63.200 0.056 0.000 0.829 26 S HN 0.963 nan 8.310 nan 0.000 0.467 27 Q N 0.098 119.941 119.800 0.071 0.000 2.421 27 Q HA 0.662 5.004 4.340 0.004 0.000 0.280 27 Q C -1.277 174.776 176.000 0.088 0.000 1.085 27 Q CA -0.942 54.901 55.803 0.066 0.000 0.807 27 Q CB 1.487 30.255 28.738 0.051 0.000 1.405 27 Q HN 0.014 nan 8.270 nan 0.000 0.419 28 S N 0.608 116.356 115.700 0.080 0.000 2.573 28 S HA 0.131 4.604 4.470 0.004 0.000 0.297 28 S C 0.568 175.242 174.600 0.124 0.000 1.280 28 S CA 0.287 58.546 58.200 0.098 0.000 1.061 28 S CB 0.386 63.627 63.200 0.069 0.000 0.812 28 S HN 0.906 nan 8.310 nan 0.000 0.500 29 V N -0.060 119.967 119.914 0.188 0.000 3.293 29 V HA 0.490 4.612 4.120 0.004 0.000 0.381 29 V C 0.385 176.669 176.094 0.318 0.000 1.465 29 V CA 0.182 62.611 62.300 0.214 0.000 1.331 29 V CB -0.773 31.160 31.823 0.183 0.000 1.160 29 V HN 0.980 nan 8.190 nan 0.000 0.565 30 S N 1.831 117.689 115.700 0.264 0.000 4.059 30 S HA -0.307 4.166 4.470 0.004 0.000 0.624 30 S C 0.975 175.735 174.600 0.266 0.000 2.019 30 S CA 2.028 60.367 58.200 0.232 0.000 4.197 30 S CB -1.586 61.791 63.200 0.294 0.000 0.215 30 S HN 1.635 nan 8.310 nan 0.000 0.609 31 S N 0.272 116.047 115.700 0.125 0.000 2.749 31 S HA 0.365 4.838 4.470 0.004 0.000 0.246 31 S C -0.345 174.255 174.600 -0.000 0.000 1.023 31 S CA -0.101 58.181 58.200 0.135 0.000 1.012 31 S CB 0.282 63.476 63.200 -0.011 0.000 0.942 31 S HN 0.536 nan 8.310 nan 0.000 0.531 32 Y N 1.949 122.302 120.300 0.087 0.000 3.007 32 Y HA 0.426 4.979 4.550 0.004 0.000 0.390 32 Y C 0.030 175.837 175.900 -0.156 0.000 1.065 32 Y CA -0.366 57.727 58.100 -0.011 0.000 1.845 32 Y CB -0.396 38.068 38.460 0.006 0.000 1.828 32 Y HN 0.238 nan 8.280 nan 0.000 0.458 33 L N 0.894 122.012 121.223 -0.174 0.000 2.333 33 L HA 0.850 5.193 4.340 0.004 0.000 0.280 33 L C -0.404 176.265 176.870 -0.336 0.000 1.004 33 L CA -0.476 54.068 54.840 -0.493 0.000 0.820 33 L CB 1.044 42.280 42.059 -1.371 0.000 1.247 33 L HN 0.156 nan 8.230 nan 0.000 0.416 34 A N 3.805 126.413 122.820 -0.353 0.000 2.354 34 A HA 0.779 5.102 4.320 0.004 0.000 0.321 34 A C -1.836 175.467 177.584 -0.468 0.000 1.125 34 A CA -0.502 51.364 52.037 -0.285 0.000 0.799 34 A CB 0.748 19.602 19.000 -0.243 0.000 1.293 34 A HN 0.741 nan 8.150 nan 0.000 0.452 35 W N -0.700 120.453 121.300 -0.245 0.000 2.647 35 W HA 0.696 5.359 4.660 0.004 0.000 0.353 35 W C -1.227 175.129 176.519 -0.273 0.000 1.080 35 W CA 0.163 57.449 57.345 -0.097 0.000 1.208 35 W CB 1.502 30.950 29.460 -0.020 0.000 1.396 35 W HN 0.575 nan 8.180 nan 0.000 0.573 36 Y N 0.815 121.375 120.300 0.433 0.000 2.433 36 Y HA 0.235 4.788 4.550 0.004 0.000 0.337 36 Y C -0.331 175.699 175.900 0.216 0.000 1.026 36 Y CA -1.378 56.895 58.100 0.288 0.000 1.037 36 Y CB 2.120 40.763 38.460 0.305 0.000 1.245 36 Y HN 0.369 nan 8.280 nan 0.000 0.443 37 Q N 3.290 123.200 119.800 0.182 0.000 2.307 37 Q HA 0.522 4.865 4.340 0.004 0.000 0.262 37 Q C -1.219 174.736 176.000 -0.076 0.000 0.961 37 Q CA -0.941 54.752 55.803 -0.183 0.000 0.882 37 Q CB 1.847 30.437 28.738 -0.247 0.000 1.264 37 Q HN 0.681 nan 8.270 nan 0.000 0.446 38 Q N 3.163 122.889 119.800 -0.123 0.000 2.320 38 Q HA 0.417 4.760 4.340 0.004 0.000 0.268 38 Q C -1.319 174.653 176.000 -0.047 0.000 1.023 38 Q CA -0.755 55.041 55.803 -0.011 0.000 0.744 38 Q CB 1.656 30.460 28.738 0.111 0.000 1.246 38 Q HN 0.557 nan 8.270 nan 0.000 0.462 39 K N 3.004 123.390 120.400 -0.024 0.000 2.118 39 K HA 0.360 4.682 4.320 0.004 0.000 0.240 39 K C -2.297 174.312 176.600 0.016 0.000 1.035 39 K CA -1.911 54.376 56.287 0.000 0.000 0.899 39 K CB 0.430 32.944 32.500 0.024 0.000 1.085 39 K HN 0.486 nan 8.250 nan 0.000 0.498 40 P HA 0.178 nan 4.420 nan 0.000 0.280 40 P C -0.259 177.052 177.300 0.018 0.000 1.386 40 P CA 0.109 63.223 63.100 0.024 0.000 0.899 40 P CB 0.939 32.656 31.700 0.028 0.000 1.098 41 G N 3.395 112.203 108.800 0.013 0.000 3.154 41 G HA2 -0.089 3.873 3.960 0.004 0.000 0.114 41 G HA3 -0.089 3.873 3.960 0.004 0.000 0.114 41 G C -0.659 174.243 174.900 0.004 0.000 2.421 41 G CA -0.485 44.620 45.100 0.009 0.000 1.271 41 G HN 0.523 nan 8.290 nan 0.000 0.371 42 Q N 1.321 121.125 119.800 0.007 0.000 2.195 42 Q HA 0.860 5.203 4.340 0.004 0.000 0.250 42 Q C 0.403 176.404 176.000 0.002 0.000 0.988 42 Q CA -0.063 55.742 55.803 0.003 0.000 0.911 42 Q CB 0.985 29.728 28.738 0.008 0.000 1.258 42 Q HN 1.395 nan 8.270 nan 0.000 0.475 43 A N 1.513 124.331 122.820 -0.004 0.000 2.609 43 A HA 0.259 4.581 4.320 0.004 0.000 0.235 43 A C -1.773 175.815 177.584 0.008 0.000 1.092 43 A CA -0.465 51.566 52.037 -0.009 0.000 0.780 43 A CB -1.140 17.853 19.000 -0.011 0.000 1.031 43 A HN 0.730 nan 8.150 nan 0.000 0.515 44 P HA 0.353 nan 4.420 nan 0.000 0.274 44 P C -0.644 176.715 177.300 0.098 0.000 1.246 44 P CA -0.250 62.881 63.100 0.051 0.000 0.795 44 P CB 0.701 32.413 31.700 0.021 0.000 1.006 45 R N 0.812 121.404 120.500 0.152 0.000 2.686 45 R HA 0.461 4.804 4.340 0.004 0.000 0.283 45 R C -0.996 175.442 176.300 0.231 0.000 0.978 45 R CA -1.033 55.160 56.100 0.155 0.000 0.897 45 R CB 1.045 31.386 30.300 0.069 0.000 1.192 45 R HN 0.329 nan 8.270 nan 0.000 0.457 46 L N 5.889 127.231 121.223 0.198 0.000 2.385 46 L HA 0.211 4.554 4.340 0.004 0.000 0.281 46 L C -0.336 176.511 176.870 -0.038 0.000 1.106 46 L CA 0.435 55.299 54.840 0.040 0.000 0.856 46 L CB 0.492 42.584 42.059 0.054 0.000 1.186 46 L HN 0.841 nan 8.230 nan 0.000 0.453 47 L N 4.616 125.774 121.223 -0.108 0.000 2.255 47 L HA 0.225 4.568 4.340 0.004 0.000 0.196 47 L C 0.389 177.203 176.870 -0.094 0.000 1.202 47 L CA 0.021 54.768 54.840 -0.156 0.000 0.819 47 L CB -0.087 41.830 42.059 -0.238 0.000 1.006 47 L HN 0.445 nan 8.230 nan 0.000 0.480 48 I N 0.124 120.670 120.570 -0.040 0.000 2.385 48 I HA 0.198 4.371 4.170 0.004 0.000 0.294 48 I C -0.730 175.395 176.117 0.013 0.000 0.988 48 I CA -0.387 60.903 61.300 -0.017 0.000 1.265 48 I CB 0.903 38.987 38.000 0.141 0.000 1.388 48 I HN 0.169 nan 8.210 nan 0.000 0.480 49 Y N 1.902 122.182 120.300 -0.034 0.000 2.477 49 Y HA 0.493 5.046 4.550 0.004 0.000 0.347 49 Y C -0.171 175.710 175.900 -0.032 0.000 0.981 49 Y CA -1.252 56.807 58.100 -0.069 0.000 1.033 49 Y CB 1.371 39.783 38.460 -0.079 0.000 1.245 49 Y HN 0.589 nan 8.280 nan 0.000 0.455 50 D N 2.520 123.014 120.400 0.158 0.000 2.699 50 D HA -0.279 4.364 4.640 0.004 0.000 0.239 50 D C 1.191 177.516 176.300 0.042 0.000 1.136 50 D CA 1.410 55.453 54.000 0.072 0.000 0.668 50 D CB -1.023 39.849 40.800 0.120 0.000 1.060 50 D HN 1.368 nan 8.370 nan 0.000 0.429 51 A N -1.171 121.698 122.820 0.082 0.000 1.345 51 A HA -0.435 3.887 4.320 0.004 0.000 0.222 51 A C 1.943 179.612 177.584 0.141 0.000 0.343 51 A CA 2.499 54.659 52.037 0.204 0.000 1.095 51 A CB -1.653 17.545 19.000 0.330 0.000 1.469 51 A HN 0.679 nan 8.150 nan 0.000 0.722 52 S N 0.736 116.459 115.700 0.038 0.000 2.540 52 S HA 0.172 4.645 4.470 0.004 0.000 0.218 52 S C 0.203 174.728 174.600 -0.127 0.000 0.977 52 S CA 0.104 58.291 58.200 -0.022 0.000 0.918 52 S CB -0.015 63.177 63.200 -0.014 0.000 0.806 52 S HN 0.705 nan 8.310 nan 0.000 0.496 53 N N 2.786 121.325 118.700 -0.269 0.000 2.437 53 N HA 0.269 5.012 4.740 0.004 0.000 0.259 53 N C -0.435 174.709 175.510 -0.611 0.000 0.983 53 N CA -0.198 52.530 53.050 -0.538 0.000 0.937 53 N CB 0.974 38.869 38.487 -0.987 0.000 1.122 53 N HN 0.219 nan 8.380 nan 0.000 0.499 54 R N 0.862 121.163 120.500 -0.332 0.000 2.694 54 R HA 0.390 4.733 4.340 0.004 0.000 0.268 54 R C 0.714 176.891 176.300 -0.206 0.000 1.061 54 R CA -0.176 55.810 56.100 -0.190 0.000 1.133 54 R CB 0.546 30.808 30.300 -0.063 0.000 1.020 54 R HN 0.603 nan 8.270 nan 0.000 0.475 55 A N 1.372 124.169 122.820 -0.038 0.000 3.033 55 A HA 0.263 4.585 4.320 0.004 0.000 0.223 55 A C 0.609 178.263 177.584 0.117 0.000 1.797 55 A CA -0.221 51.919 52.037 0.171 0.000 0.856 55 A CB -0.078 19.047 19.000 0.208 0.000 1.798 55 A HN 0.671 nan 8.150 nan 0.000 0.629 56 T N -0.837 113.785 114.554 0.114 0.000 2.625 56 T HA 0.287 4.639 4.350 0.004 0.000 0.357 56 T C 1.281 176.017 174.700 0.060 0.000 1.053 56 T CA 0.662 62.808 62.100 0.077 0.000 1.037 56 T CB -0.503 68.402 68.868 0.061 0.000 1.123 56 T HN 1.657 nan 8.240 nan 0.000 0.520 57 G N 1.780 110.612 108.800 0.053 0.000 2.258 57 G HA2 -0.051 3.911 3.960 0.004 0.000 0.264 57 G HA3 -0.051 3.911 3.960 0.004 0.000 0.264 57 G C 0.030 174.971 174.900 0.068 0.000 0.602 57 G CA 0.121 45.254 45.100 0.055 0.000 1.813 57 G HN 0.563 nan 8.290 nan 0.000 0.546 58 I N 2.315 122.928 120.570 0.072 0.000 2.355 58 I HA 0.264 4.436 4.170 0.004 0.000 0.288 58 I C -1.387 174.834 176.117 0.173 0.000 0.999 58 I CA -3.068 58.294 61.300 0.104 0.000 1.163 58 I CB 1.048 39.061 38.000 0.021 0.000 1.316 58 I HN 0.111 nan 8.210 nan 0.000 0.454 59 P HA -0.010 nan 4.420 nan 0.000 0.272 59 P C 0.492 177.878 177.300 0.144 0.000 1.239 59 P CA -0.141 63.057 63.100 0.164 0.000 0.807 59 P CB 1.000 32.771 31.700 0.118 0.000 0.951 60 A N 1.094 123.935 122.820 0.034 0.000 2.123 60 A HA -0.100 4.223 4.320 0.004 0.000 0.214 60 A C 2.194 179.744 177.584 -0.057 0.000 1.152 60 A CA 0.695 52.733 52.037 0.002 0.000 0.728 60 A CB -0.718 18.271 19.000 -0.017 0.000 0.814 60 A HN 0.654 nan 8.150 nan 0.000 0.464 61 R N -1.193 119.207 120.500 -0.166 0.000 2.127 61 R HA -0.075 4.268 4.340 0.004 0.000 0.238 61 R C -0.361 175.764 176.300 -0.292 0.000 1.134 61 R CA 0.779 56.705 56.100 -0.290 0.000 0.975 61 R CB -0.788 29.242 30.300 -0.450 0.000 0.865 61 R HN 0.328 nan 8.270 nan 0.000 0.447 62 F N 2.556 122.444 119.950 -0.102 0.000 2.490 62 F HA 0.131 4.660 4.527 0.004 0.000 0.357 62 F C 0.713 176.429 175.800 -0.140 0.000 1.166 62 F CA -0.039 57.879 58.000 -0.136 0.000 1.116 62 F CB 0.492 39.433 39.000 -0.098 0.000 1.171 62 F HN 0.004 nan 8.300 nan 0.000 0.576 63 S N 2.384 118.076 115.700 -0.013 0.000 2.608 63 S HA 0.872 5.345 4.470 0.004 0.000 0.291 63 S C -0.045 174.501 174.600 -0.090 0.000 1.146 63 S CA -0.428 57.741 58.200 -0.051 0.000 1.043 63 S CB 1.343 64.498 63.200 -0.074 0.000 1.037 63 S HN 0.785 nan 8.310 nan 0.000 0.520 64 G N 1.903 110.669 108.800 -0.055 0.000 2.723 64 G HA2 0.559 4.521 3.960 0.004 0.000 0.295 64 G HA3 0.559 4.521 3.960 0.004 0.000 0.295 64 G C -1.163 173.767 174.900 0.049 0.000 1.464 64 G CA -0.420 44.667 45.100 -0.020 0.000 1.012 64 G HN 0.680 nan 8.290 nan 0.000 0.522 65 S N -0.453 115.302 115.700 0.093 0.000 2.621 65 S HA 0.961 5.434 4.470 0.004 0.000 0.302 65 S C 0.116 174.838 174.600 0.204 0.000 1.093 65 S CA -0.217 58.038 58.200 0.091 0.000 1.017 65 S CB 2.083 65.300 63.200 0.030 0.000 1.077 65 S HN 1.761 nan 8.310 nan 0.000 0.517 66 G N 0.302 109.149 108.800 0.078 0.000 2.046 66 G HA2 0.398 4.360 3.960 0.004 0.000 0.245 66 G HA3 0.398 4.360 3.960 0.004 0.000 0.245 66 G C -1.214 173.577 174.900 -0.181 0.000 1.723 66 G CA -0.558 44.480 45.100 -0.104 0.000 0.909 66 G HN 0.669 nan 8.290 nan 0.000 0.737 67 S N 1.144 116.529 115.700 -0.525 0.000 2.446 67 S HA 0.734 5.207 4.470 0.004 0.000 0.230 67 S C 0.799 175.235 174.600 -0.273 0.000 1.051 67 S CA 1.120 59.179 58.200 -0.235 0.000 1.113 67 S CB 0.097 63.222 63.200 -0.125 0.000 1.184 67 S HN 2.754 nan 8.310 nan 0.000 0.435 68 G N 3.430 112.156 108.800 -0.124 0.000 2.936 68 G HA2 -0.286 3.677 3.960 0.004 0.000 0.237 68 G HA3 -0.286 3.677 3.960 0.004 0.000 0.237 68 G C 0.948 175.872 174.900 0.041 0.000 1.403 68 G CA 0.866 45.956 45.100 -0.018 0.000 1.011 68 G HN 1.287 nan 8.290 nan 0.000 0.568 69 T N -0.917 113.622 114.554 -0.025 0.000 2.852 69 T HA 0.243 4.596 4.350 0.004 0.000 0.256 69 T C 0.685 175.414 174.700 0.049 0.000 1.038 69 T CA 1.633 63.773 62.100 0.066 0.000 1.141 69 T CB 0.020 68.913 68.868 0.042 0.000 0.869 69 T HN 0.498 nan 8.240 nan 0.000 0.439 70 D N 0.758 121.064 120.400 -0.156 0.000 2.175 70 D HA 0.564 5.207 4.640 0.004 0.000 0.248 70 D C -1.305 174.729 176.300 -0.443 0.000 1.047 70 D CA -0.206 53.724 54.000 -0.117 0.000 0.883 70 D CB 1.302 42.063 40.800 -0.065 0.000 1.180 70 D HN 0.192 nan 8.370 nan 0.000 0.438 71 F N -0.278 119.756 119.950 0.140 0.000 2.588 71 F HA 0.317 4.847 4.527 0.004 0.000 0.310 71 F C 0.096 176.055 175.800 0.264 0.000 1.082 71 F CA -0.597 57.532 58.000 0.214 0.000 0.929 71 F CB 2.447 41.607 39.000 0.267 0.000 1.254 71 F HN -0.048 nan 8.300 nan 0.000 0.455 72 T N 3.248 118.032 114.554 0.384 0.000 3.176 72 T HA 0.287 4.639 4.350 0.004 0.000 0.337 72 T C -1.023 173.648 174.700 -0.049 0.000 0.957 72 T CA -0.379 61.824 62.100 0.171 0.000 1.092 72 T CB 0.702 69.608 68.868 0.063 0.000 1.018 72 T HN 0.492 nan 8.240 nan 0.000 0.473 73 L N 3.355 124.337 121.223 -0.402 0.000 2.410 73 L HA 0.557 4.899 4.340 0.004 0.000 0.273 73 L C -0.200 176.389 176.870 -0.468 0.000 1.152 73 L CA 0.918 55.279 54.840 -0.799 0.000 0.855 73 L CB 0.585 41.514 42.059 -1.883 0.000 1.129 73 L HN 0.497 nan 8.230 nan 0.000 0.463 74 T N 6.602 120.964 114.554 -0.319 0.000 2.824 74 T HA 0.540 4.893 4.350 0.004 0.000 0.282 74 T C -0.210 174.352 174.700 -0.229 0.000 0.993 74 T CA -0.193 61.763 62.100 -0.239 0.000 0.967 74 T CB 0.998 69.769 68.868 -0.161 0.000 0.960 74 T HN 0.439 nan 8.240 nan 0.000 0.441 75 I N 3.261 123.671 120.570 -0.266 0.000 2.460 75 I HA 0.153 4.326 4.170 0.004 0.000 0.277 75 I C 1.749 177.696 176.117 -0.283 0.000 1.057 75 I CA -0.528 60.573 61.300 -0.332 0.000 1.179 75 I CB 1.125 38.889 38.000 -0.394 0.000 1.329 75 I HN 0.782 nan 8.210 nan 0.000 0.478 76 S N 2.737 118.291 115.700 -0.243 0.000 2.400 76 S HA -0.199 4.273 4.470 0.004 0.000 0.234 76 S C 1.038 175.534 174.600 -0.172 0.000 1.049 76 S CA 1.365 59.456 58.200 -0.182 0.000 1.039 76 S CB -0.086 63.022 63.200 -0.154 0.000 0.856 76 S HN 0.586 nan 8.310 nan 0.000 0.465 77 S N 0.329 115.900 115.700 -0.214 0.000 2.461 77 S HA 0.445 4.918 4.470 0.004 0.000 0.216 77 S C -0.585 173.893 174.600 -0.204 0.000 1.201 77 S CA -0.811 57.286 58.200 -0.172 0.000 1.171 77 S CB 0.018 63.139 63.200 -0.132 0.000 1.169 77 S HN 0.449 nan 8.310 nan 0.000 0.456 78 L N 4.442 125.541 121.223 -0.206 0.000 2.660 78 L HA 0.133 4.476 4.340 0.004 0.000 0.272 78 L C 0.760 177.559 176.870 -0.119 0.000 1.194 78 L CA 0.497 55.183 54.840 -0.256 0.000 0.945 78 L CB 0.159 42.024 42.059 -0.322 0.000 1.212 78 L HN 0.602 nan 8.230 nan 0.000 0.490 79 E N 5.340 125.472 120.200 -0.112 0.000 2.227 79 E HA 0.222 4.575 4.350 0.004 0.000 0.268 79 E C -1.651 175.075 176.600 0.210 0.000 0.990 79 E CA -1.856 54.565 56.400 0.035 0.000 0.856 79 E CB 1.338 31.037 29.700 -0.003 0.000 1.159 79 E HN 0.278 nan 8.360 nan 0.000 0.401 80 P HA -0.191 nan 4.420 nan 0.000 0.216 80 P C 0.124 177.676 177.300 0.421 0.000 1.157 80 P CA 1.476 64.799 63.100 0.372 0.000 0.880 80 P CB 0.244 32.040 31.700 0.160 0.000 0.791 81 E N -0.592 119.750 120.200 0.237 0.000 2.422 81 E HA 0.038 4.391 4.350 0.004 0.000 0.267 81 E C -0.247 176.473 176.600 0.200 0.000 1.466 81 E CA 0.408 56.929 56.400 0.203 0.000 1.767 81 E CB -0.445 29.341 29.700 0.142 0.000 1.471 81 E HN 0.287 nan 8.360 nan 0.000 0.446 82 D N -0.411 120.092 120.400 0.173 0.000 2.556 82 D HA 0.128 4.771 4.640 0.004 0.000 0.237 82 D C -0.984 175.270 176.300 -0.076 0.000 1.296 82 D CA -0.133 53.908 54.000 0.068 0.000 0.807 82 D CB 0.337 41.036 40.800 -0.169 0.000 1.084 82 D HN 0.034 nan 8.370 nan 0.000 0.510 83 F N 1.244 121.301 119.950 0.179 0.000 2.332 83 F HA 0.735 5.265 4.527 0.004 0.000 0.368 83 F C 0.587 176.443 175.800 0.092 0.000 1.110 83 F CA -0.467 57.624 58.000 0.151 0.000 1.087 83 F CB 1.289 40.340 39.000 0.085 0.000 1.235 83 F HN -0.114 nan 8.300 nan 0.000 0.470 84 A N 1.425 124.356 122.820 0.185 0.000 2.552 84 A HA 0.763 5.085 4.320 0.004 0.000 0.308 84 A C -1.838 175.667 177.584 -0.132 0.000 1.114 84 A CA -0.773 51.252 52.037 -0.020 0.000 0.610 84 A CB 0.547 19.454 19.000 -0.155 0.000 1.402 84 A HN 0.171 nan 8.150 nan 0.000 0.563 85 V N 0.807 120.577 119.914 -0.240 0.000 2.407 85 V HA 0.479 4.601 4.120 0.004 0.000 0.278 85 V C -1.265 174.524 176.094 -0.508 0.000 1.037 85 V CA -0.110 62.019 62.300 -0.285 0.000 0.900 85 V CB 0.459 32.121 31.823 -0.270 0.000 0.983 85 V HN 0.608 nan 8.190 nan 0.000 0.459 86 Y N 4.246 124.449 120.300 -0.162 0.000 2.331 86 Y HA 0.619 5.171 4.550 0.004 0.000 0.338 86 Y C -0.427 175.484 175.900 0.018 0.000 0.976 86 Y CA -0.520 57.611 58.100 0.052 0.000 1.137 86 Y CB 1.143 39.713 38.460 0.183 0.000 1.172 86 Y HN 0.535 nan 8.280 nan 0.000 0.478 87 Y N 2.032 122.611 120.300 0.464 0.000 2.393 87 Y HA 0.544 5.096 4.550 0.004 0.000 0.341 87 Y C 0.225 176.244 175.900 0.198 0.000 0.988 87 Y CA -1.534 56.762 58.100 0.327 0.000 1.078 87 Y CB 1.282 39.905 38.460 0.271 0.000 1.203 87 Y HN 0.717 nan 8.280 nan 0.000 0.453 88 c N 1.901 120.493 118.600 -0.013 0.000 2.358 88 c HA 0.812 5.384 4.570 0.004 0.000 0.354 88 c C -0.628 173.370 174.090 -0.153 0.000 1.183 88 c CA -0.679 55.340 56.329 -0.517 0.000 2.150 88 c CB 1.460 43.295 42.510 -1.125 0.000 2.361 88 c HN 0.852 nan 8.230 nan 0.000 0.535 89 Q N 1.907 121.536 119.800 -0.284 0.000 2.263 89 Q HA 0.273 4.616 4.340 0.004 0.000 0.262 89 Q C -1.401 174.397 176.000 -0.337 0.000 0.984 89 Q CA 0.018 55.598 55.803 -0.372 0.000 0.813 89 Q CB 2.138 30.552 28.738 -0.540 0.000 1.299 89 Q HN 1.006 nan 8.270 nan 0.000 0.428 90 Q N 3.745 123.375 119.800 -0.283 0.000 2.212 90 Q HA 0.395 4.737 4.340 0.004 0.000 0.238 90 Q C -0.510 175.399 176.000 -0.152 0.000 0.955 90 Q CA -0.121 55.564 55.803 -0.198 0.000 0.906 90 Q CB 1.063 29.724 28.738 -0.128 0.000 1.215 90 Q HN 0.885 nan 8.270 nan 0.000 0.478 91 R N 0.544 120.991 120.500 -0.090 0.000 2.582 91 R HA 0.261 4.604 4.340 0.004 0.000 0.453 91 R C 0.281 176.517 176.300 -0.106 0.000 0.969 91 R CA -0.124 55.896 56.100 -0.133 0.000 1.113 91 R CB -0.150 29.995 30.300 -0.259 0.000 1.507 91 R HN 0.494 nan 8.270 nan 0.000 0.587 92 S N 0.770 116.399 115.700 -0.118 0.000 2.371 92 S HA 0.062 4.535 4.470 0.004 0.000 0.221 92 S C 0.699 175.198 174.600 -0.170 0.000 1.036 92 S CA 0.377 58.425 58.200 -0.253 0.000 0.965 92 S CB 0.010 63.169 63.200 -0.069 0.000 0.845 92 S HN 0.448 nan 8.310 nan 0.000 0.475 93 N N 1.348 120.018 118.700 -0.051 0.000 2.678 93 N HA 0.210 4.953 4.740 0.004 0.000 0.231 93 N C -1.505 174.072 175.510 0.111 0.000 1.038 93 N CA -0.363 52.669 53.050 -0.030 0.000 0.932 93 N CB 0.570 39.057 38.487 0.000 0.000 1.176 93 N HN 0.463 nan 8.380 nan 0.000 0.511 94 W N 6.051 127.324 121.300 -0.045 0.000 2.702 94 W HA 0.697 5.360 4.660 0.004 0.000 0.331 94 W C -2.708 173.965 176.519 0.256 0.000 1.049 94 W CA -1.952 55.468 57.345 0.124 0.000 1.230 94 W CB 0.135 29.343 29.460 -0.419 0.000 1.408 94 W HN 0.202 nan 8.180 nan 0.000 0.492 95 P HA 0.555 nan 4.420 nan 0.000 0.285 95 P C -2.519 174.944 177.300 0.271 0.000 1.285 95 P CA -1.369 62.123 63.100 0.653 0.000 0.854 95 P CB 1.453 33.313 31.700 0.268 0.000 1.180 96 P HA 0.208 nan 4.420 nan 0.000 0.286 96 P C -0.569 176.947 177.300 0.360 0.000 1.261 96 P CA -0.571 62.590 63.100 0.102 0.000 0.821 96 P CB 0.816 32.504 31.700 -0.021 0.000 1.013 97 W N 1.721 123.018 121.300 -0.004 0.000 2.322 97 W HA 0.117 4.780 4.660 0.005 0.000 0.328 97 W C 0.664 177.109 176.519 -0.122 0.000 1.395 97 W CA -0.876 56.410 57.345 -0.099 0.000 1.267 97 W CB 0.077 29.419 29.460 -0.197 0.000 1.259 97 W HN 0.276 nan 8.180 nan 0.000 0.560 98 T N 0.884 115.477 114.554 0.065 0.000 2.849 98 T HA 0.638 4.990 4.350 0.004 0.000 0.276 98 T C -0.942 173.672 174.700 -0.143 0.000 0.971 98 T CA -0.543 61.575 62.100 0.030 0.000 0.949 98 T CB 1.345 70.239 68.868 0.043 0.000 1.093 98 T HN 0.193 nan 8.240 nan 0.000 0.545 99 F N -1.023 118.935 119.950 0.013 0.000 2.626 99 F HA 0.601 5.130 4.527 0.004 0.000 0.311 99 F C 0.879 176.691 175.800 0.019 0.000 1.088 99 F CA -0.808 57.185 58.000 -0.011 0.000 0.949 99 F CB 1.675 40.623 39.000 -0.087 0.000 1.322 99 F HN 0.895 nan 8.300 nan 0.000 0.461 100 G N 0.332 109.325 108.800 0.322 0.000 2.583 100 G HA2 0.300 4.262 3.960 0.004 0.000 0.275 100 G HA3 0.300 4.262 3.960 0.004 0.000 0.275 100 G C 0.125 175.213 174.900 0.314 0.000 1.342 100 G CA -0.176 45.077 45.100 0.255 0.000 1.030 100 G HN 0.734 nan 8.290 nan 0.000 0.520 101 Q N -1.379 118.596 119.800 0.292 0.000 2.378 101 Q HA 0.442 4.785 4.340 0.004 0.000 0.229 101 Q C 0.922 177.153 176.000 0.386 0.000 0.882 101 Q CA 0.232 56.197 55.803 0.271 0.000 0.936 101 Q CB 0.915 29.758 28.738 0.175 0.000 1.092 101 Q HN 1.175 nan 8.270 nan 0.000 0.535 102 G N 0.237 109.225 108.800 0.312 0.000 2.371 102 G HA2 0.041 4.004 3.960 0.004 0.000 0.663 102 G HA3 0.041 4.004 3.960 0.004 0.000 0.663 102 G C -0.800 174.108 174.900 0.013 0.000 1.311 102 G CA -0.409 44.649 45.100 -0.070 0.000 0.985 102 G HN -0.040 nan 8.290 nan 0.000 0.566 103 T N 0.978 115.509 114.554 -0.039 0.000 3.670 103 T HA 0.187 4.540 4.350 0.004 0.000 0.238 103 T C -0.144 174.620 174.700 0.106 0.000 0.793 103 T CA -0.713 61.442 62.100 0.093 0.000 1.523 103 T CB 0.519 69.493 68.868 0.178 0.000 0.854 103 T HN 0.651 nan 8.240 nan 0.000 0.591 104 K N 2.457 122.904 120.400 0.078 0.000 2.453 104 K HA 0.325 4.648 4.320 0.004 0.000 0.280 104 K C 0.085 176.780 176.600 0.158 0.000 1.045 104 K CA 0.179 56.530 56.287 0.106 0.000 1.059 104 K CB 0.419 32.977 32.500 0.096 0.000 0.901 104 K HN 0.581 nan 8.250 nan 0.000 0.475 105 V N 4.620 124.664 119.914 0.217 0.000 2.277 105 V HA 0.209 4.332 4.120 0.004 0.000 0.269 105 V C 0.085 176.364 176.094 0.309 0.000 1.036 105 V CA -0.463 61.965 62.300 0.213 0.000 0.821 105 V CB 0.474 32.413 31.823 0.194 0.000 1.052 105 V HN 0.712 nan 8.190 nan 0.000 0.462 106 E N 2.639 122.998 120.200 0.265 0.000 2.280 106 E HA 0.530 4.883 4.350 0.004 0.000 0.261 106 E C 0.822 177.599 176.600 0.294 0.000 1.088 106 E CA -0.255 56.307 56.400 0.271 0.000 0.915 106 E CB 2.902 32.676 29.700 0.123 0.000 1.141 106 E HN 0.736 nan 8.360 nan 0.000 0.433 107 I N 0.728 121.300 120.570 0.003 0.000 2.499 107 I HA -0.039 4.133 4.170 0.004 0.000 0.243 107 I C 0.120 176.152 176.117 -0.142 0.000 1.085 107 I CA 0.699 61.831 61.300 -0.280 0.000 1.422 107 I CB 0.160 37.723 38.000 -0.728 0.000 1.165 107 I HN 0.730 nan 8.210 nan 0.000 0.440 111 V N 2.053 122.124 119.914 0.261 0.000 2.270 111 V HA 0.778 4.900 4.120 0.004 0.000 0.263 111 V C 0.410 176.632 176.094 0.214 0.000 1.066 111 V CA -0.103 62.353 62.300 0.260 0.000 0.857 111 V CB -0.433 31.497 31.823 0.180 0.000 1.099 111 V HN 1.129 nan 8.190 nan 0.000 0.476 112 A N 3.786 126.760 122.820 0.257 0.000 2.374 112 A HA 0.970 5.293 4.320 0.004 0.000 0.317 112 A C 0.078 177.777 177.584 0.192 0.000 1.094 112 A CA -0.374 51.775 52.037 0.187 0.000 0.765 112 A CB 1.638 20.738 19.000 0.167 0.000 1.268 112 A HN 1.076 nan 8.150 nan 0.000 0.438 113 A N 2.480 125.365 122.820 0.109 0.000 2.304 113 A HA 0.786 5.108 4.320 0.004 0.000 0.301 113 A C -2.445 175.117 177.584 -0.037 0.000 1.132 113 A CA -1.742 50.304 52.037 0.014 0.000 0.819 113 A CB -0.001 19.013 19.000 0.023 0.000 1.094 113 A HN 0.626 nan 8.150 nan 0.000 0.492 114 P HA 0.113 nan 4.420 nan 0.000 0.271 114 P C -0.449 176.816 177.300 -0.058 0.000 1.216 114 P CA 0.071 63.105 63.100 -0.109 0.000 0.771 114 P CB 0.784 32.157 31.700 -0.544 0.000 0.864 115 S N 1.882 117.616 115.700 0.057 0.000 2.455 115 S HA 0.204 4.677 4.470 0.004 0.000 0.278 115 S C 0.384 174.930 174.600 -0.091 0.000 1.216 115 S CA -0.513 57.673 58.200 -0.024 0.000 1.055 115 S CB 0.081 63.360 63.200 0.133 0.000 0.939 115 S HN 0.210 nan 8.310 nan 0.000 0.494 116 V N 5.386 125.129 119.914 -0.285 0.000 2.465 116 V HA 0.492 4.615 4.120 0.004 0.000 0.279 116 V C -0.443 175.356 176.094 -0.491 0.000 1.045 116 V CA -0.298 61.846 62.300 -0.260 0.000 0.938 116 V CB 0.337 32.025 31.823 -0.226 0.000 0.986 116 V HN 0.704 nan 8.190 nan 0.000 0.467 117 F N 4.354 124.204 119.950 -0.166 0.000 2.579 117 F HA 0.690 5.219 4.527 0.004 0.000 0.324 117 F C -0.182 175.328 175.800 -0.484 0.000 1.058 117 F CA -0.914 56.900 58.000 -0.312 0.000 0.944 117 F CB 1.909 40.706 39.000 -0.339 0.000 1.245 117 F HN 0.174 nan 8.300 nan 0.000 0.477 118 I N 2.499 122.835 120.570 -0.390 0.000 2.548 118 I HA 0.381 4.554 4.170 0.004 0.000 0.287 118 I C -1.712 174.197 176.117 -0.347 0.000 1.103 118 I CA -0.927 60.219 61.300 -0.256 0.000 1.049 118 I CB 1.587 39.647 38.000 0.099 0.000 1.232 118 I HN 0.360 nan 8.210 nan 0.000 0.429 119 F N 7.613 127.720 119.950 0.261 0.000 2.493 119 F HA 0.624 5.153 4.527 0.003 0.000 0.329 119 F C -2.295 173.542 175.800 0.062 0.000 1.126 119 F CA -2.453 55.603 58.000 0.093 0.000 0.937 119 F CB 1.217 40.255 39.000 0.065 0.000 1.146 119 F HN 0.207 nan 8.300 nan 0.000 0.442 120 P HA 0.305 nan 4.420 nan 0.000 0.279 120 P C -2.606 174.634 177.300 -0.099 0.000 1.282 120 P CA -1.326 61.599 63.100 -0.292 0.000 0.788 120 P CB 0.260 31.384 31.700 -0.960 0.000 1.139 121 P HA 0.022 nan 4.420 nan 0.000 0.272 121 P C 0.458 177.656 177.300 -0.171 0.000 1.223 121 P CA 0.133 63.090 63.100 -0.238 0.000 0.784 121 P CB 0.208 31.606 31.700 -0.503 0.000 0.923 122 S N 1.375 116.996 115.700 -0.130 0.000 2.183 122 S HA -0.019 4.453 4.470 0.004 0.000 0.189 122 S C 0.665 175.209 174.600 -0.093 0.000 1.420 122 S CA 1.280 59.422 58.200 -0.097 0.000 1.591 122 S CB -0.483 62.668 63.200 -0.082 0.000 0.525 122 S HN 0.589 nan 8.310 nan 0.000 0.388 123 D N -0.714 119.646 120.400 -0.068 0.000 2.135 123 D HA -0.019 4.624 4.640 0.004 0.000 0.318 123 D C 1.547 177.823 176.300 -0.040 0.000 1.109 123 D CA 0.674 54.645 54.000 -0.047 0.000 0.952 123 D CB -0.908 39.877 40.800 -0.027 0.000 1.816 123 D HN 0.738 nan 8.370 nan 0.000 0.528 124 E N 1.239 121.414 120.200 -0.040 0.000 2.515 124 E HA -0.159 4.193 4.350 0.004 0.000 0.201 124 E C 1.844 178.419 176.600 -0.041 0.000 1.071 124 E CA 0.759 57.139 56.400 -0.034 0.000 0.880 124 E CB 0.056 29.736 29.700 -0.032 0.000 0.828 124 E HN 0.307 nan 8.360 nan 0.000 0.540 125 Q N 0.660 120.426 119.800 -0.058 0.000 2.226 125 Q HA 0.066 4.409 4.340 0.004 0.000 0.199 125 Q C 2.083 178.040 176.000 -0.071 0.000 0.945 125 Q CA 0.112 55.873 55.803 -0.070 0.000 0.861 125 Q CB 0.147 28.826 28.738 -0.097 0.000 0.953 125 Q HN 0.382 nan 8.270 nan 0.000 0.490 126 L N 1.862 123.039 121.223 -0.077 0.000 2.651 126 L HA -0.151 4.192 4.340 0.004 0.000 0.236 126 L C 2.336 179.196 176.870 -0.017 0.000 1.173 126 L CA 0.937 55.745 54.840 -0.055 0.000 0.843 126 L CB -0.389 41.654 42.059 -0.027 0.000 0.964 126 L HN 0.287 nan 8.230 nan 0.000 0.454 127 K N 0.286 120.673 120.400 -0.022 0.000 2.141 127 K HA -0.078 4.244 4.320 0.004 0.000 0.202 127 K C 2.117 178.710 176.600 -0.012 0.000 1.045 127 K CA 1.231 57.512 56.287 -0.011 0.000 0.971 127 K CB 0.038 32.530 32.500 -0.013 0.000 0.795 127 K HN 0.242 nan 8.250 nan 0.000 0.459 128 S N -0.259 115.427 115.700 -0.022 0.000 2.537 128 S HA 0.013 4.485 4.470 0.004 0.000 0.240 128 S C 1.331 175.921 174.600 -0.017 0.000 0.981 128 S CA 1.061 59.248 58.200 -0.021 0.000 0.948 128 S CB -0.473 62.709 63.200 -0.029 0.000 0.759 128 S HN 0.636 nan 8.310 nan 0.000 0.531 129 G N -0.555 108.236 108.800 -0.015 0.000 2.141 129 G HA2 -0.162 3.800 3.960 0.004 0.000 0.231 129 G HA3 -0.162 3.800 3.960 0.004 0.000 0.231 129 G C 0.074 174.967 174.900 -0.012 0.000 0.984 129 G CA 0.101 45.198 45.100 -0.004 0.000 0.660 129 G HN 0.783 nan 8.290 nan 0.000 0.525 130 T N -0.263 114.267 114.554 -0.040 0.000 2.916 130 T HA 0.794 5.146 4.350 0.004 0.000 0.305 130 T C 0.044 174.667 174.700 -0.128 0.000 1.119 130 T CA 0.286 62.350 62.100 -0.061 0.000 1.008 130 T CB 2.103 70.939 68.868 -0.053 0.000 1.129 130 T HN 1.450 nan 8.240 nan 0.000 0.480 131 A N 1.177 123.889 122.820 -0.180 0.000 2.294 131 A HA 0.858 5.181 4.320 0.004 0.000 0.330 131 A C -0.212 177.217 177.584 -0.257 0.000 1.133 131 A CA -0.669 51.162 52.037 -0.342 0.000 0.836 131 A CB 1.012 19.653 19.000 -0.598 0.000 1.190 131 A HN 0.662 nan 8.150 nan 0.000 0.492 132 S N 0.244 115.779 115.700 -0.276 0.000 2.571 132 S HA 0.382 4.855 4.470 0.004 0.000 0.238 132 S C -1.090 173.429 174.600 -0.136 0.000 1.153 132 S CA -0.386 57.707 58.200 -0.178 0.000 1.141 132 S CB 1.052 64.182 63.200 -0.117 0.000 1.133 132 S HN 0.626 nan 8.310 nan 0.000 0.464 133 V N 3.804 123.623 119.914 -0.158 0.000 2.348 133 V HA 0.451 4.574 4.120 0.004 0.000 0.270 133 V C 0.197 176.367 176.094 0.127 0.000 1.037 133 V CA -0.598 61.705 62.300 0.004 0.000 0.872 133 V CB 1.148 32.931 31.823 -0.068 0.000 1.002 133 V HN 0.562 nan 8.190 nan 0.000 0.464 134 V N 3.989 124.122 119.914 0.366 0.000 2.617 134 V HA 0.409 4.532 4.120 0.004 0.000 0.298 134 V C 0.016 176.484 176.094 0.623 0.000 1.048 134 V CA -0.430 62.165 62.300 0.491 0.000 0.964 134 V CB 1.830 33.947 31.823 0.491 0.000 1.004 134 V HN 0.986 nan 8.190 nan 0.000 0.466 135 c N 6.536 125.474 118.600 0.564 0.000 2.383 135 c HA 0.655 5.228 4.570 0.004 0.000 0.330 135 c C -0.650 173.587 174.090 0.244 0.000 1.168 135 c CA -0.703 55.801 56.329 0.291 0.000 1.374 135 c CB 0.129 42.664 42.510 0.041 0.000 2.014 135 c HN 0.816 nan 8.230 nan 0.000 0.439 136 L N 6.669 128.031 121.223 0.232 0.000 2.276 136 L HA 0.725 5.068 4.340 0.004 0.000 0.286 136 L C -1.012 175.999 176.870 0.235 0.000 1.061 136 L CA 0.073 55.093 54.840 0.300 0.000 0.807 136 L CB 1.107 43.428 42.059 0.436 0.000 1.177 136 L HN 0.585 nan 8.230 nan 0.000 0.429 137 L N 5.999 127.354 121.223 0.219 0.000 2.318 137 L HA 0.475 4.818 4.340 0.004 0.000 0.277 137 L C -0.154 176.965 176.870 0.416 0.000 1.008 137 L CA 0.114 55.032 54.840 0.130 0.000 0.846 137 L CB 0.996 42.946 42.059 -0.182 0.000 1.220 137 L HN 0.648 nan 8.230 nan 0.000 0.423 138 N N 2.805 121.743 118.700 0.397 0.000 2.408 138 N HA 0.305 5.047 4.740 0.004 0.000 0.280 138 N C -0.823 174.910 175.510 0.372 0.000 1.002 138 N CA -0.562 52.721 53.050 0.389 0.000 0.907 138 N CB 0.620 39.303 38.487 0.326 0.000 1.161 138 N HN 0.573 nan 8.380 nan 0.000 0.488 139 N N 1.954 120.812 118.700 0.263 0.000 2.573 139 N HA -0.200 4.543 4.740 0.004 0.000 0.275 139 N C -1.779 173.871 175.510 0.233 0.000 1.208 139 N CA 0.985 54.122 53.050 0.145 0.000 0.688 139 N CB -1.217 37.344 38.487 0.123 0.000 0.882 139 N HN 0.464 nan 8.380 nan 0.000 0.548 140 F N -1.153 118.863 119.950 0.110 0.000 2.613 140 F HA 0.815 5.344 4.527 0.004 0.000 0.310 140 F C -0.912 175.094 175.800 0.344 0.000 1.085 140 F CA -1.399 56.657 58.000 0.094 0.000 0.945 140 F CB 1.406 40.278 39.000 -0.214 0.000 1.298 140 F HN 0.063 nan 8.300 nan 0.000 0.455 141 Y N 3.091 123.623 120.300 0.386 0.000 2.470 141 Y HA 0.638 5.191 4.550 0.004 0.000 0.341 141 Y C -2.904 173.295 175.900 0.497 0.000 1.021 141 Y CA -2.699 55.640 58.100 0.398 0.000 1.025 141 Y CB 2.631 41.225 38.460 0.223 0.000 1.266 141 Y HN 0.551 nan 8.280 nan 0.000 0.448 142 P HA 0.081 nan 4.420 nan 0.000 0.271 142 P C 0.238 177.543 177.300 0.008 0.000 1.233 142 P CA -0.049 62.643 63.100 -0.681 0.000 0.789 142 P CB 1.008 32.371 31.700 -0.560 0.000 0.951 143 R N 0.348 120.741 120.500 -0.179 0.000 2.249 143 R HA -0.114 4.229 4.340 0.004 0.000 0.230 143 R C 0.144 176.391 176.300 -0.089 0.000 1.121 143 R CA 1.248 57.016 56.100 -0.553 0.000 0.997 143 R CB 0.133 29.696 30.300 -1.229 0.000 0.867 143 R HN 0.546 nan 8.270 nan 0.000 0.465 144 E N -0.382 119.843 120.200 0.042 0.000 2.155 144 E HA 0.423 4.776 4.350 0.004 0.000 0.264 144 E C -1.346 175.348 176.600 0.157 0.000 0.886 144 E CA -0.563 55.900 56.400 0.105 0.000 0.752 144 E CB 1.999 31.698 29.700 -0.002 0.000 1.133 144 E HN 0.294 nan 8.360 nan 0.000 0.414 145 A N 3.411 126.334 122.820 0.172 0.000 2.309 145 A HA 0.647 4.970 4.320 0.004 0.000 0.317 145 A C -0.762 176.821 177.584 -0.001 0.000 1.134 145 A CA -0.668 51.407 52.037 0.064 0.000 0.866 145 A CB 1.339 20.248 19.000 -0.152 0.000 1.329 145 A HN 0.372 nan 8.150 nan 0.000 0.477 146 K N 0.546 120.922 120.400 -0.041 0.000 2.292 146 K HA 0.576 4.899 4.320 0.004 0.000 0.257 146 K C -2.004 174.546 176.600 -0.083 0.000 0.940 146 K CA -0.347 55.915 56.287 -0.042 0.000 0.811 146 K CB 1.699 34.176 32.500 -0.039 0.000 1.120 146 K HN 0.393 nan 8.250 nan 0.000 0.428 147 V N 5.362 125.236 119.914 -0.067 0.000 2.350 147 V HA 0.245 4.367 4.120 0.004 0.000 0.285 147 V C -0.814 175.207 176.094 -0.123 0.000 1.014 147 V CA -0.560 61.662 62.300 -0.130 0.000 0.831 147 V CB 1.579 33.353 31.823 -0.081 0.000 1.000 147 V HN 0.641 nan 8.190 nan 0.000 0.433 148 Q N 4.834 124.514 119.800 -0.201 0.000 2.368 148 Q HA 0.298 4.640 4.340 0.004 0.000 0.263 148 Q C -1.171 174.715 176.000 -0.190 0.000 1.009 148 Q CA -0.277 55.452 55.803 -0.123 0.000 0.818 148 Q CB 1.936 30.625 28.738 -0.082 0.000 1.239 148 Q HN 0.706 nan 8.270 nan 0.000 0.464 149 W N 3.169 124.464 121.300 -0.009 0.000 2.311 149 W HA 0.250 4.914 4.660 0.006 0.000 0.310 149 W C 0.530 177.027 176.519 -0.035 0.000 1.274 149 W CA -0.276 57.063 57.345 -0.009 0.000 1.215 149 W CB 0.922 30.392 29.460 0.016 0.000 1.227 149 W HN 0.070 nan 8.180 nan 0.000 0.523 150 K N 3.878 124.369 120.400 0.153 0.000 2.535 150 K HA 0.428 4.751 4.320 0.004 0.000 0.253 150 K C -1.224 175.364 176.600 -0.021 0.000 0.953 150 K CA -0.871 55.437 56.287 0.036 0.000 0.863 150 K CB 1.870 34.353 32.500 -0.028 0.000 1.111 150 K HN 0.154 nan 8.250 nan 0.000 0.431 151 V N 2.397 122.254 119.914 -0.095 0.000 2.394 151 V HA 0.069 4.191 4.120 0.004 0.000 0.282 151 V C 0.158 176.083 176.094 -0.281 0.000 1.031 151 V CA -0.424 61.686 62.300 -0.316 0.000 0.881 151 V CB 1.035 32.609 31.823 -0.414 0.000 0.982 151 V HN 0.809 nan 8.190 nan 0.000 0.451 152 D N 4.337 124.554 120.400 -0.306 0.000 2.686 152 D HA -0.249 4.394 4.640 0.004 0.000 0.235 152 D C 1.353 177.596 176.300 -0.096 0.000 1.160 152 D CA 1.340 55.250 54.000 -0.150 0.000 0.645 152 D CB -0.889 39.900 40.800 -0.018 0.000 1.039 152 D HN 0.946 nan 8.370 nan 0.000 0.423 153 N N -2.227 116.409 118.700 -0.107 0.000 2.853 153 N HA -0.343 4.400 4.740 0.004 0.000 0.239 153 N C 0.027 175.506 175.510 -0.051 0.000 0.967 153 N CA 1.509 54.518 53.050 -0.070 0.000 0.973 153 N CB -1.019 37.436 38.487 -0.053 0.000 1.104 153 N HN 0.552 nan 8.380 nan 0.000 0.602 154 A N 1.139 123.926 122.820 -0.055 0.000 2.450 154 A HA 0.437 4.760 4.320 0.004 0.000 0.255 154 A C 0.477 178.045 177.584 -0.027 0.000 1.096 154 A CA -0.266 51.751 52.037 -0.034 0.000 0.778 154 A CB 0.465 19.448 19.000 -0.027 0.000 1.031 154 A HN 0.418 nan 8.150 nan 0.000 0.494 155 L N 2.631 123.849 121.223 -0.008 0.000 2.410 155 L HA 0.194 4.536 4.340 0.004 0.000 0.273 155 L C 0.235 177.120 176.870 0.024 0.000 1.144 155 L CA 0.512 55.360 54.840 0.012 0.000 0.863 155 L CB 0.415 42.480 42.059 0.011 0.000 1.140 155 L HN 0.701 nan 8.230 nan 0.000 0.463 156 Q N 3.210 123.045 119.800 0.059 0.000 2.193 156 Q HA 0.708 5.051 4.340 0.004 0.000 0.246 156 Q C -0.878 175.168 176.000 0.077 0.000 0.959 156 Q CA -0.341 55.499 55.803 0.062 0.000 0.904 156 Q CB 1.942 30.732 28.738 0.087 0.000 1.238 156 Q HN 0.839 nan 8.270 nan 0.000 0.469 157 S N -2.371 113.361 115.700 0.054 0.000 2.604 157 S HA 0.554 5.027 4.470 0.004 0.000 0.296 157 S C 0.220 174.840 174.600 0.035 0.000 1.097 157 S CA -0.176 58.057 58.200 0.055 0.000 0.883 157 S CB 1.037 64.264 63.200 0.045 0.000 1.081 157 S HN 0.936 nan 8.310 nan 0.000 0.448 158 G N 2.615 111.436 108.800 0.035 0.000 2.213 158 G HA2 -0.262 3.701 3.960 0.004 0.000 0.226 158 G HA3 -0.262 3.701 3.960 0.004 0.000 0.226 158 G C 0.173 175.079 174.900 0.009 0.000 0.992 158 G CA 0.407 45.520 45.100 0.022 0.000 0.632 158 G HN 1.540 nan 8.290 nan 0.000 0.511 159 N N 0.508 119.207 118.700 -0.002 0.000 2.200 159 N HA 0.358 5.101 4.740 0.004 0.000 0.224 159 N C 0.409 175.880 175.510 -0.065 0.000 1.179 159 N CA 0.665 53.694 53.050 -0.034 0.000 0.877 159 N CB 0.401 38.857 38.487 -0.051 0.000 1.072 159 N HN 0.799 nan 8.380 nan 0.000 0.519 160 S N -1.036 114.651 115.700 -0.021 0.000 2.568 160 S HA 0.607 5.080 4.470 0.004 0.000 0.302 160 S C -0.581 174.049 174.600 0.050 0.000 1.082 160 S CA -0.725 57.471 58.200 -0.006 0.000 1.009 160 S CB 2.345 65.604 63.200 0.099 0.000 1.069 160 S HN 0.154 nan 8.310 nan 0.000 0.500 161 Q N 0.186 120.026 119.800 0.067 0.000 2.389 161 Q HA 0.502 4.844 4.340 0.004 0.000 0.277 161 Q C -1.198 174.872 176.000 0.116 0.000 1.082 161 Q CA -0.620 55.228 55.803 0.076 0.000 0.810 161 Q CB 2.444 31.210 28.738 0.046 0.000 1.374 161 Q HN 0.815 nan 8.270 nan 0.000 0.422 162 E N 0.185 120.450 120.200 0.108 0.000 2.355 162 E HA 0.716 5.069 4.350 0.004 0.000 0.261 162 E C -1.299 175.365 176.600 0.106 0.000 0.943 162 E CA -0.813 55.661 56.400 0.125 0.000 0.806 162 E CB 2.381 32.155 29.700 0.123 0.000 1.286 162 E HN 0.289 nan 8.360 nan 0.000 0.424 163 S N 0.392 116.164 115.700 0.120 0.000 2.582 163 S HA 0.290 4.763 4.470 0.004 0.000 0.287 163 S C -1.447 173.232 174.600 0.131 0.000 1.146 163 S CA -0.604 57.661 58.200 0.108 0.000 0.941 163 S CB 1.276 64.534 63.200 0.096 0.000 1.115 163 S HN 0.249 nan 8.310 nan 0.000 0.458 164 V N 3.875 123.861 119.914 0.120 0.000 2.581 164 V HA 0.473 4.596 4.120 0.004 0.000 0.303 164 V C 1.451 177.624 176.094 0.131 0.000 1.041 164 V CA -0.527 61.857 62.300 0.140 0.000 0.907 164 V CB 1.537 33.424 31.823 0.107 0.000 0.994 164 V HN 1.041 nan 8.190 nan 0.000 0.442 165 T N 1.100 115.738 114.554 0.140 0.000 2.536 165 T HA 0.065 4.417 4.350 0.004 0.000 0.236 165 T C 0.151 174.927 174.700 0.126 0.000 1.227 165 T CA 0.594 62.760 62.100 0.109 0.000 1.505 165 T CB 0.058 68.970 68.868 0.073 0.000 0.969 165 T HN 0.689 nan 8.240 nan 0.000 0.390 166 E N 0.286 120.569 120.200 0.137 0.000 3.127 166 E HA 0.080 4.433 4.350 0.004 0.000 0.338 166 E C -1.478 175.093 176.600 -0.050 0.000 1.049 166 E CA -0.337 56.140 56.400 0.128 0.000 0.864 166 E CB 1.659 31.396 29.700 0.061 0.000 1.247 166 E HN 0.568 nan 8.360 nan 0.000 0.452 167 Q N 2.981 122.677 119.800 -0.173 0.000 2.751 167 Q HA -0.180 4.162 4.340 0.004 0.000 0.338 167 Q C 0.594 176.386 176.000 -0.346 0.000 1.085 167 Q CA 0.676 56.069 55.803 -0.684 0.000 1.123 167 Q CB 0.328 28.837 28.738 -0.381 0.000 0.975 167 Q HN 0.492 nan 8.270 nan 0.000 0.399 168 D N 2.330 122.509 120.400 -0.368 0.000 2.088 168 D HA -0.249 4.394 4.640 0.004 0.000 0.295 168 D C 0.280 176.489 176.300 -0.152 0.000 1.473 168 D CA 2.672 56.546 54.000 -0.210 0.000 1.214 168 D CB 0.089 40.775 40.800 -0.190 0.000 2.182 168 D HN 0.805 nan 8.370 nan 0.000 0.690 169 S N -3.436 112.179 115.700 -0.141 0.000 4.701 169 S HA 0.096 4.569 4.470 0.004 0.000 0.036 169 S C 0.297 174.836 174.600 -0.102 0.000 0.861 169 S CA 0.155 58.286 58.200 -0.115 0.000 0.893 169 S CB -1.083 62.057 63.200 -0.101 0.000 0.337 169 S HN 0.507 nan 8.310 nan 0.000 0.804 170 K N -0.249 120.086 120.400 -0.107 0.000 2.947 170 K HA 0.059 4.381 4.320 0.004 0.000 0.213 170 K C 0.485 177.028 176.600 -0.095 0.000 2.404 170 K CA 0.265 56.500 56.287 -0.086 0.000 1.481 170 K CB -0.811 31.647 32.500 -0.069 0.000 2.676 170 K HN 0.025 nan 8.250 nan 0.000 0.516 171 D N 1.057 121.393 120.400 -0.107 0.000 2.078 171 D HA -0.097 4.546 4.640 0.004 0.000 0.193 171 D C 0.608 176.813 176.300 -0.158 0.000 0.990 171 D CA 2.266 56.201 54.000 -0.109 0.000 0.827 171 D CB 0.147 40.880 40.800 -0.111 0.000 0.975 171 D HN 0.166 nan 8.370 nan 0.000 0.451 172 S N -1.821 113.738 115.700 -0.234 0.000 3.034 172 S HA -0.138 4.334 4.470 0.004 0.000 0.273 172 S C 0.163 174.526 174.600 -0.395 0.000 1.337 172 S CA 1.073 59.063 58.200 -0.350 0.000 0.994 172 S CB -2.058 60.914 63.200 -0.378 0.000 1.228 172 S HN 0.509 nan 8.310 nan 0.000 0.696 173 T N -0.372 113.984 114.554 -0.331 0.000 2.950 173 T HA 0.790 5.142 4.350 0.004 0.000 0.288 173 T C -0.441 173.952 174.700 -0.511 0.000 1.035 173 T CA -0.553 61.384 62.100 -0.272 0.000 1.028 173 T CB 1.418 70.224 68.868 -0.103 0.000 1.109 173 T HN 0.302 nan 8.240 nan 0.000 0.514 174 Y N -0.392 119.672 120.300 -0.393 0.000 2.549 174 Y HA 0.689 5.242 4.550 0.004 0.000 0.339 174 Y C 0.529 175.989 175.900 -0.733 0.000 1.053 174 Y CA -0.924 56.866 58.100 -0.516 0.000 1.105 174 Y CB 2.582 40.702 38.460 -0.568 0.000 1.258 174 Y HN 0.759 nan 8.280 nan 0.000 0.478 175 S N 1.550 117.172 115.700 -0.130 0.000 2.568 175 S HA 0.733 5.205 4.470 0.004 0.000 0.293 175 S C -1.728 173.051 174.600 0.297 0.000 1.089 175 S CA -0.745 57.542 58.200 0.145 0.000 0.945 175 S CB 1.837 65.117 63.200 0.134 0.000 1.077 175 S HN 0.544 nan 8.310 nan 0.000 0.485 176 L N 1.402 122.894 121.223 0.448 0.000 2.431 176 L HA 0.658 5.001 4.340 0.004 0.000 0.266 176 L C -0.956 176.071 176.870 0.261 0.000 0.978 176 L CA -0.065 54.981 54.840 0.343 0.000 0.822 176 L CB 2.123 44.428 42.059 0.410 0.000 1.310 176 L HN 0.615 nan 8.230 nan 0.000 0.409 177 S N 1.928 117.758 115.700 0.217 0.000 2.449 177 S HA 0.601 5.074 4.470 0.004 0.000 0.310 177 S C -0.886 173.847 174.600 0.221 0.000 1.096 177 S CA -0.395 57.936 58.200 0.218 0.000 1.095 177 S CB 1.551 64.856 63.200 0.175 0.000 1.007 177 S HN 0.557 nan 8.310 nan 0.000 0.474 178 S N 2.903 118.774 115.700 0.286 0.000 2.605 178 S HA 0.566 5.039 4.470 0.004 0.000 0.308 178 S C -0.827 174.006 174.600 0.389 0.000 1.113 178 S CA -0.522 57.886 58.200 0.346 0.000 1.049 178 S CB 0.737 64.194 63.200 0.428 0.000 1.001 178 S HN 0.607 nan 8.310 nan 0.000 0.480 179 T N 5.425 120.096 114.554 0.195 0.000 2.756 179 T HA 0.415 4.768 4.350 0.004 0.000 0.290 179 T C -0.548 174.047 174.700 -0.174 0.000 0.985 179 T CA -0.395 61.724 62.100 0.031 0.000 0.955 179 T CB 0.879 69.754 68.868 0.012 0.000 0.930 179 T HN 0.557 nan 8.240 nan 0.000 0.451 180 L N 4.421 125.327 121.223 -0.529 0.000 2.276 180 L HA 0.517 4.859 4.340 0.004 0.000 0.286 180 L C -0.133 176.508 176.870 -0.381 0.000 1.061 180 L CA 0.186 54.598 54.840 -0.713 0.000 0.807 180 L CB 0.858 42.069 42.059 -1.413 0.000 1.177 180 L HN 0.627 nan 8.230 nan 0.000 0.429 181 T N 6.241 120.656 114.554 -0.231 0.000 2.977 181 T HA 0.565 4.918 4.350 0.004 0.000 0.346 181 T C -0.274 174.369 174.700 -0.095 0.000 1.140 181 T CA -0.418 61.593 62.100 -0.147 0.000 1.040 181 T CB 0.049 68.858 68.868 -0.099 0.000 1.046 181 T HN 0.361 nan 8.240 nan 0.000 0.494 182 L N 0.943 122.122 121.223 -0.074 0.000 2.365 182 L HA 0.757 5.099 4.340 0.004 0.000 0.267 182 L C 0.886 177.763 176.870 0.012 0.000 1.033 182 L CA -0.940 53.900 54.840 0.000 0.000 0.802 182 L CB 0.945 43.052 42.059 0.080 0.000 1.267 182 L HN 0.454 nan 8.230 nan 0.000 0.457 183 S N -0.304 115.424 115.700 0.047 0.000 2.645 183 S HA 0.136 4.609 4.470 0.004 0.000 0.266 183 S C 1.105 175.758 174.600 0.088 0.000 1.258 183 S CA -0.301 57.926 58.200 0.044 0.000 0.990 183 S CB 0.757 63.985 63.200 0.046 0.000 0.967 183 S HN 0.738 nan 8.310 nan 0.000 0.556 184 K N 1.121 121.562 120.400 0.067 0.000 2.147 184 K HA -0.103 4.220 4.320 0.004 0.000 0.205 184 K C 1.938 178.630 176.600 0.153 0.000 1.049 184 K CA 1.393 57.744 56.287 0.105 0.000 0.936 184 K CB -0.742 31.795 32.500 0.062 0.000 0.722 184 K HN 0.629 nan 8.250 nan 0.000 0.446 185 A N 2.314 125.201 122.820 0.112 0.000 1.842 185 A HA -0.230 4.093 4.320 0.004 0.000 0.217 185 A C 1.662 179.331 177.584 0.142 0.000 1.206 185 A CA 2.240 54.340 52.037 0.104 0.000 0.630 185 A CB -0.895 18.150 19.000 0.075 0.000 0.839 185 A HN 0.534 nan 8.150 nan 0.000 0.447 186 D N -1.824 118.678 120.400 0.171 0.000 2.178 186 D HA -0.135 4.507 4.640 0.004 0.000 0.202 186 D C 1.664 178.174 176.300 0.350 0.000 0.974 186 D CA 1.455 55.604 54.000 0.247 0.000 0.841 186 D CB -0.634 40.297 40.800 0.220 0.000 0.953 186 D HN 0.623 nan 8.370 nan 0.000 0.478 187 Y N 1.725 122.146 120.300 0.202 0.000 2.181 187 Y HA -0.115 4.436 4.550 0.002 0.000 0.288 187 Y C 0.605 176.676 175.900 0.285 0.000 1.146 187 Y CA 1.134 59.382 58.100 0.248 0.000 1.164 187 Y CB 0.029 38.528 38.460 0.065 0.000 0.982 187 Y HN -0.112 nan 8.280 nan 0.000 0.515 188 E N 1.355 121.676 120.200 0.202 0.000 1.979 188 E HA 0.087 4.439 4.350 0.004 0.000 0.285 188 E C 0.377 177.014 176.600 0.062 0.000 1.188 188 E CA 0.069 56.526 56.400 0.094 0.000 1.214 188 E CB 0.265 30.046 29.700 0.134 0.000 1.210 188 E HN 0.442 nan 8.360 nan 0.000 0.477 189 K N 0.802 121.223 120.400 0.037 0.000 2.183 189 K HA 0.011 4.333 4.320 0.004 0.000 0.145 189 K C -0.265 176.145 176.600 -0.316 0.000 2.020 189 K CA 0.050 56.276 56.287 -0.102 0.000 1.116 189 K CB 0.380 32.819 32.500 -0.101 0.000 2.056 189 K HN 0.236 nan 8.250 nan 0.000 0.480 190 H N -0.870 118.151 119.070 -0.081 0.000 2.995 190 H HA 0.477 5.036 4.556 0.005 0.000 0.305 190 H C 0.160 175.384 175.328 -0.173 0.000 1.510 190 H CA -0.660 55.291 56.048 -0.162 0.000 1.376 190 H CB 1.609 31.200 29.762 -0.285 0.000 1.918 190 H HN -0.097 nan 8.280 nan 0.000 0.709 191 K N -0.657 119.685 120.400 -0.096 0.000 2.556 191 K HA 0.326 4.648 4.320 0.004 0.000 0.201 191 K C -0.754 175.769 176.600 -0.129 0.000 1.423 191 K CA 0.201 56.454 56.287 -0.057 0.000 1.010 191 K CB 1.204 33.692 32.500 -0.021 0.000 1.409 191 K HN 0.228 nan 8.250 nan 0.000 0.538 192 V N 2.696 122.439 119.914 -0.284 0.000 2.370 192 V HA 0.306 4.429 4.120 0.004 0.000 0.279 192 V C -1.243 174.509 176.094 -0.569 0.000 1.029 192 V CA -0.496 61.627 62.300 -0.296 0.000 0.870 192 V CB 0.747 32.468 31.823 -0.171 0.000 0.984 192 V HN 0.112 nan 8.190 nan 0.000 0.451 193 Y N 3.496 123.584 120.300 -0.354 0.000 2.334 193 Y HA 0.725 5.277 4.550 0.002 0.000 0.336 193 Y C 0.394 176.134 175.900 -0.267 0.000 0.960 193 Y CA -0.413 57.492 58.100 -0.325 0.000 1.164 193 Y CB 1.824 39.944 38.460 -0.566 0.000 1.155 193 Y HN 0.682 nan 8.280 nan 0.000 0.478 194 A N 2.019 124.853 122.820 0.024 0.000 2.401 194 A HA 0.670 4.993 4.320 0.004 0.000 0.310 194 A C -1.423 176.081 177.584 -0.134 0.000 1.075 194 A CA -0.710 51.296 52.037 -0.052 0.000 0.746 194 A CB 1.162 20.108 19.000 -0.091 0.000 1.277 194 A HN 0.830 nan 8.150 nan 0.000 0.425 195 c N 2.072 120.459 118.600 -0.355 0.000 2.291 195 c HA 0.639 5.211 4.570 0.004 0.000 0.322 195 c C -0.058 173.765 174.090 -0.444 0.000 1.205 195 c CA -0.360 55.530 56.329 -0.732 0.000 1.495 195 c CB -0.666 41.301 42.510 -0.905 0.000 2.127 195 c HN 0.919 nan 8.230 nan 0.000 0.452 196 E N 4.503 124.477 120.200 -0.378 0.000 2.081 196 E HA 0.517 4.870 4.350 0.004 0.000 0.281 196 E C -0.945 175.512 176.600 -0.238 0.000 0.986 196 E CA -0.242 56.011 56.400 -0.244 0.000 0.796 196 E CB 0.980 30.581 29.700 -0.165 0.000 1.085 196 E HN 0.627 nan 8.360 nan 0.000 0.398 197 V N 4.224 124.009 119.914 -0.214 0.000 2.472 197 V HA 0.351 4.473 4.120 0.004 0.000 0.290 197 V C 0.023 176.035 176.094 -0.137 0.000 1.037 197 V CA -0.409 61.773 62.300 -0.198 0.000 0.908 197 V CB 1.951 33.633 31.823 -0.237 0.000 0.985 197 V HN 0.731 nan 8.190 nan 0.000 0.454 198 T N 4.691 119.180 114.554 -0.107 0.000 2.841 198 T HA 0.534 4.887 4.350 0.004 0.000 0.285 198 T C -0.751 173.951 174.700 0.002 0.000 0.991 198 T CA -0.236 61.831 62.100 -0.055 0.000 0.966 198 T CB 0.727 69.563 68.868 -0.054 0.000 0.962 198 T HN 0.842 nan 8.240 nan 0.000 0.438 199 H N 1.252 120.255 119.070 -0.111 0.000 3.393 199 H HA 0.391 4.949 4.556 0.004 0.000 0.302 199 H C -0.067 175.229 175.328 -0.054 0.000 1.650 199 H CA -0.435 55.557 56.048 -0.094 0.000 1.208 199 H CB 1.782 31.468 29.762 -0.126 0.000 1.770 199 H HN 0.498 nan 8.280 nan 0.000 0.662 200 Q N -0.679 118.893 119.800 -0.380 0.000 2.431 200 Q HA 0.121 4.464 4.340 0.004 0.000 0.244 200 Q C 1.734 177.742 176.000 0.014 0.000 0.880 200 Q CA 0.632 56.317 55.803 -0.196 0.000 0.954 200 Q CB 0.801 29.358 28.738 -0.301 0.000 1.105 200 Q HN 0.801 nan 8.270 nan 0.000 0.558 201 G N 0.955 109.910 108.800 0.258 0.000 2.443 201 G HA2 -0.055 3.908 3.960 0.004 0.000 0.219 201 G HA3 -0.055 3.908 3.960 0.004 0.000 0.219 201 G C 0.868 175.848 174.900 0.133 0.000 1.131 201 G CA 0.311 45.551 45.100 0.234 0.000 0.775 201 G HN 0.064 nan 8.290 nan 0.000 0.547 202 L N 0.328 121.631 121.223 0.133 0.000 2.454 202 L HA 0.454 4.796 4.340 0.004 0.000 0.256 202 L C 0.971 177.856 176.870 0.025 0.000 1.136 202 L CA 0.008 54.876 54.840 0.047 0.000 0.804 202 L CB 1.712 43.784 42.059 0.021 0.000 1.181 202 L HN 0.173 nan 8.230 nan 0.000 0.469 203 S N -1.595 114.106 115.700 0.003 0.000 3.078 203 S HA 0.208 4.680 4.470 0.004 0.000 0.248 203 S C -0.228 174.364 174.600 -0.014 0.000 0.857 203 S CA -0.466 57.731 58.200 -0.005 0.000 1.139 203 S CB 0.426 63.625 63.200 -0.001 0.000 1.186 203 S HN 0.482 nan 8.310 nan 0.000 0.567 204 S N 3.333 119.020 115.700 -0.020 0.000 2.392 204 S HA 0.431 4.904 4.470 0.004 0.000 0.246 204 S C -3.039 171.537 174.600 -0.039 0.000 0.999 204 S CA -0.699 57.484 58.200 -0.028 0.000 1.059 204 S CB 1.033 64.216 63.200 -0.028 0.000 1.194 204 S HN 0.318 nan 8.310 nan 0.000 0.421 205 P HA 0.042 nan 4.420 nan 0.000 0.263 205 P C -0.347 176.909 177.300 -0.072 0.000 1.175 205 P CA -0.049 63.016 63.100 -0.059 0.000 0.761 205 P CB 0.435 32.099 31.700 -0.060 0.000 0.794 206 V N 3.959 123.818 119.914 -0.092 0.000 2.716 206 V HA 0.445 4.568 4.120 0.004 0.000 0.304 206 V C 0.696 176.713 176.094 -0.128 0.000 1.053 206 V CA 0.042 62.279 62.300 -0.105 0.000 0.984 206 V CB 1.852 33.606 31.823 -0.116 0.000 1.021 206 V HN 0.658 nan 8.190 nan 0.000 0.467 207 T N 3.885 118.366 114.554 -0.121 0.000 2.906 207 T HA 0.597 4.949 4.350 0.004 0.000 0.295 207 T C -0.986 173.639 174.700 -0.125 0.000 1.061 207 T CA -0.866 61.154 62.100 -0.133 0.000 1.000 207 T CB 1.638 70.440 68.868 -0.109 0.000 1.103 207 T HN 0.562 nan 8.240 nan 0.000 0.486 208 K N 1.606 121.927 120.400 -0.132 0.000 2.550 208 K HA 0.687 5.010 4.320 0.004 0.000 0.252 208 K C -0.975 175.593 176.600 -0.053 0.000 0.943 208 K CA -0.716 55.514 56.287 -0.094 0.000 0.806 208 K CB 2.299 34.722 32.500 -0.129 0.000 1.289 208 K HN 0.881 nan 8.250 nan 0.000 0.435 209 S N 1.260 116.971 115.700 0.019 0.000 2.755 209 S HA 0.787 5.259 4.470 0.004 0.000 0.286 209 S C -1.351 173.369 174.600 0.200 0.000 1.207 209 S CA -0.901 57.325 58.200 0.043 0.000 0.892 209 S CB 1.222 64.374 63.200 -0.079 0.000 1.240 209 S HN 0.560 nan 8.310 nan 0.000 0.525 210 F N -0.843 119.193 119.950 0.143 0.000 2.779 210 F HA 0.797 5.326 4.527 0.003 0.000 0.316 210 F C -1.591 174.320 175.800 0.185 0.000 1.164 210 F CA -1.210 56.876 58.000 0.143 0.000 0.924 210 F CB 0.574 39.664 39.000 0.151 0.000 1.348 210 F HN 0.639 nan 8.300 nan 0.000 0.467 211 N N 0.406 119.359 118.700 0.422 0.000 2.361 211 N HA 0.386 5.128 4.740 0.004 0.000 0.302 211 N C -1.385 174.402 175.510 0.461 0.000 1.074 211 N CA -1.154 52.074 53.050 0.296 0.000 0.850 211 N CB 1.678 40.266 38.487 0.169 0.000 1.228 211 N HN 0.678 nan 8.380 nan 0.000 0.491 212 R N 1.386 122.117 120.500 0.385 0.000 2.438 212 R HA 0.277 4.619 4.340 0.004 0.000 0.287 212 R C 0.627 177.043 176.300 0.194 0.000 1.077 212 R CA 0.895 57.191 56.100 0.328 0.000 1.034 212 R CB -0.060 30.321 30.300 0.135 0.000 0.993 212 R HN 0.854 nan 8.270 nan 0.000 0.459 213 G N 2.807 111.716 108.800 0.182 0.000 2.304 213 G HA2 -0.328 3.634 3.960 0.004 0.000 0.252 213 G HA3 -0.328 3.634 3.960 0.004 0.000 0.252 213 G C 0.258 175.216 174.900 0.097 0.000 1.014 213 G CA 0.573 45.745 45.100 0.121 0.000 0.619 213 G HN 0.650 nan 8.290 nan 0.000 0.525 214 E N 0.000 120.269 120.200 0.114 0.000 2.725 214 E HA 0.000 4.353 4.350 0.004 0.000 0.291 214 E CA 0.000 56.454 56.400 0.091 0.000 0.976 214 E CB 0.000 29.763 29.700 0.105 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440