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 1bqh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.589 174.900 -0.519 0.000 0.946 1 G CA 0.000 44.981 45.100 -0.199 0.000 0.502 2 P HA 0.496 nan 4.420 nan 0.000 0.282 2 P C -1.162 175.706 177.300 -0.720 0.000 1.249 2 P CA -0.170 62.641 63.100 -0.481 0.000 0.806 2 P CB 1.388 32.970 31.700 -0.197 0.000 0.984 3 H N -0.569 118.514 119.070 0.020 0.000 2.985 3 H HA 0.600 5.160 4.556 0.008 0.000 0.360 3 H C -0.433 174.927 175.328 0.052 0.000 1.221 3 H CA -0.605 55.460 56.048 0.029 0.000 1.121 3 H CB 2.143 31.912 29.762 0.011 0.000 1.854 3 H HN 0.540 nan 8.280 nan 0.000 0.551 4 S N 1.217 117.039 115.700 0.203 0.000 2.543 4 S HA 0.396 4.870 4.470 0.008 0.000 0.273 4 S C -1.650 173.053 174.600 0.171 0.000 1.152 4 S CA -0.858 57.444 58.200 0.170 0.000 0.910 4 S CB 1.894 65.205 63.200 0.185 0.000 1.105 4 S HN 0.384 nan 8.310 nan 0.000 0.465 5 L N 3.610 124.924 121.223 0.152 0.000 2.307 5 L HA 0.857 5.201 4.340 0.008 0.000 0.284 5 L C -0.201 176.780 176.870 0.185 0.000 1.023 5 L CA -0.106 54.832 54.840 0.163 0.000 0.810 5 L CB 1.056 43.229 42.059 0.190 0.000 1.231 5 L HN 1.002 nan 8.230 nan 0.000 0.423 6 R N 3.041 123.676 120.500 0.225 0.000 2.739 6 R HA 0.560 4.905 4.340 0.008 0.000 0.271 6 R C -1.873 174.591 176.300 0.273 0.000 1.010 6 R CA -0.936 55.339 56.100 0.291 0.000 0.897 6 R CB 1.167 31.715 30.300 0.413 0.000 1.236 6 R HN 0.438 nan 8.270 nan 0.000 0.466 7 Y N 0.687 121.255 120.300 0.447 0.000 2.338 7 Y HA 0.461 5.016 4.550 0.008 0.000 0.333 7 Y C -1.130 174.978 175.900 0.346 0.000 0.968 7 Y CA -0.863 57.512 58.100 0.458 0.000 1.123 7 Y CB 1.935 40.581 38.460 0.309 0.000 1.165 7 Y HN 0.452 nan 8.280 nan 0.000 0.452 8 F N 3.910 124.095 119.950 0.390 0.000 2.308 8 F HA 0.480 5.012 4.527 0.007 0.000 0.370 8 F C 0.040 175.921 175.800 0.135 0.000 1.100 8 F CA -1.149 56.996 58.000 0.241 0.000 1.108 8 F CB 0.969 40.121 39.000 0.254 0.000 1.293 8 F HN 0.212 nan 8.300 nan 0.000 0.478 9 V N 1.456 121.447 119.914 0.129 0.000 2.630 9 V HA 0.869 4.994 4.120 0.008 0.000 0.305 9 V C -0.441 175.592 176.094 -0.102 0.000 1.046 9 V CA -0.099 62.151 62.300 -0.082 0.000 0.934 9 V CB 1.956 33.673 31.823 -0.176 0.000 1.003 9 V HN 0.642 nan 8.190 nan 0.000 0.451 10 T N 4.822 119.245 114.554 -0.219 0.000 3.011 10 T HA 0.755 5.109 4.350 0.008 0.000 0.303 10 T C -0.397 174.297 174.700 -0.010 0.000 0.997 10 T CA 0.211 62.271 62.100 -0.066 0.000 1.007 10 T CB 1.369 70.226 68.868 -0.018 0.000 1.017 10 T HN 1.380 nan 8.240 nan 0.000 0.443 11 A N 2.907 125.833 122.820 0.177 0.000 2.664 11 A HA 0.676 5.000 4.320 0.008 0.000 0.338 11 A C -0.162 177.569 177.584 0.245 0.000 1.280 11 A CA -0.653 51.577 52.037 0.320 0.000 0.809 11 A CB 0.429 19.723 19.000 0.489 0.000 1.114 11 A HN 0.728 nan 8.150 nan 0.000 0.479 12 V N 3.791 123.809 119.914 0.173 0.000 2.383 12 V HA 0.608 4.733 4.120 0.008 0.000 0.275 12 V C 0.495 176.667 176.094 0.130 0.000 1.036 12 V CA 0.179 62.564 62.300 0.143 0.000 0.889 12 V CB 1.279 33.156 31.823 0.090 0.000 0.985 12 V HN 1.039 nan 8.190 nan 0.000 0.459 13 S N 6.201 121.987 115.700 0.144 0.000 2.610 13 S HA 0.755 5.229 4.470 0.008 0.000 0.273 13 S C -0.210 174.438 174.600 0.080 0.000 1.274 13 S CA -0.665 57.608 58.200 0.121 0.000 1.023 13 S CB 1.428 64.721 63.200 0.155 0.000 0.962 13 S HN 0.961 nan 8.310 nan 0.000 0.523 14 R N 1.554 122.090 120.500 0.060 0.000 3.190 14 R HA 0.400 4.745 4.340 0.008 0.000 0.244 14 R C -3.352 172.964 176.300 0.027 0.000 1.788 14 R CA -1.092 55.026 56.100 0.031 0.000 1.160 14 R CB 0.814 31.126 30.300 0.021 0.000 1.494 14 R HN 0.511 nan 8.270 nan 0.000 0.499 15 P HA 0.367 nan 4.420 nan 0.000 0.275 15 P C 0.568 177.876 177.300 0.013 0.000 1.228 15 P CA 0.698 63.813 63.100 0.025 0.000 0.786 15 P CB 1.422 33.141 31.700 0.033 0.000 0.927 16 G N 2.052 110.859 108.800 0.012 0.000 2.279 16 G HA2 -0.198 3.767 3.960 0.008 0.000 0.223 16 G HA3 -0.198 3.767 3.960 0.008 0.000 0.223 16 G C -0.074 174.829 174.900 0.005 0.000 1.015 16 G CA 0.216 45.320 45.100 0.007 0.000 0.621 16 G HN 0.620 nan 8.290 nan 0.000 0.506 17 L N -2.935 118.292 121.223 0.006 0.000 2.574 17 L HA 0.724 5.068 4.340 0.008 0.000 0.258 17 L C 0.505 177.379 176.870 0.006 0.000 1.520 17 L CA -0.181 54.662 54.840 0.004 0.000 0.775 17 L CB 0.756 42.815 42.059 -0.000 0.000 1.028 17 L HN 1.782 nan 8.230 nan 0.000 0.516 18 G N -0.125 108.681 108.800 0.009 0.000 2.661 18 G HA2 -0.094 3.870 3.960 0.008 0.000 0.685 18 G HA3 -0.094 3.870 3.960 0.008 0.000 0.685 18 G C -0.690 174.223 174.900 0.021 0.000 1.298 18 G CA -0.679 44.428 45.100 0.012 0.000 0.855 18 G HN 0.398 nan 8.290 nan 0.000 0.560 19 E N 0.583 120.799 120.200 0.025 0.000 2.405 19 E HA 0.403 4.757 4.350 0.008 0.000 0.253 19 E C -1.817 174.813 176.600 0.049 0.000 1.257 19 E CA -0.947 55.475 56.400 0.037 0.000 0.960 19 E CB 0.375 30.097 29.700 0.037 0.000 1.077 19 E HN 0.461 nan 8.360 nan 0.000 0.512 20 P HA 0.086 nan 4.420 nan 0.000 0.271 20 P C -0.344 177.019 177.300 0.105 0.000 1.216 20 P CA 0.080 63.234 63.100 0.090 0.000 0.771 20 P CB 0.711 32.476 31.700 0.108 0.000 0.864 21 R N 3.040 123.602 120.500 0.103 0.000 2.349 21 R HA 0.302 4.647 4.340 0.008 0.000 0.299 21 R C -1.455 174.951 176.300 0.177 0.000 1.027 21 R CA -0.540 55.620 56.100 0.101 0.000 0.958 21 R CB 0.429 30.753 30.300 0.041 0.000 1.047 21 R HN 0.499 nan 8.270 nan 0.000 0.468 22 Y N 4.962 125.283 120.300 0.036 0.000 2.338 22 Y HA 0.397 4.951 4.550 0.008 0.000 0.333 22 Y C -1.168 174.772 175.900 0.065 0.000 0.968 22 Y CA -0.768 57.361 58.100 0.049 0.000 1.123 22 Y CB 1.460 39.974 38.460 0.090 0.000 1.165 22 Y HN 0.534 nan 8.280 nan 0.000 0.452 23 M N 5.042 124.326 119.600 -0.528 0.000 2.464 23 M HA 0.404 4.889 4.480 0.008 0.000 0.308 23 M C -1.330 174.611 176.300 -0.598 0.000 1.127 23 M CA -0.673 54.379 55.300 -0.413 0.000 0.913 23 M CB 2.552 35.019 32.600 -0.222 0.000 1.689 23 M HN 0.663 nan 8.290 nan 0.000 0.445 24 E N 2.277 122.270 120.200 -0.345 0.000 2.255 24 E HA 0.545 4.900 4.350 0.008 0.000 0.256 24 E C -1.978 174.576 176.600 -0.077 0.000 0.887 24 E CA -0.573 55.695 56.400 -0.220 0.000 0.782 24 E CB 2.249 31.838 29.700 -0.185 0.000 1.214 24 E HN 0.548 nan 8.360 nan 0.000 0.417 25 V N 3.182 123.147 119.914 0.084 0.000 2.656 25 V HA 0.935 5.059 4.120 0.008 0.000 0.307 25 V C -0.400 175.816 176.094 0.203 0.000 1.051 25 V CA -0.098 62.221 62.300 0.031 0.000 0.893 25 V CB 1.657 33.440 31.823 -0.067 0.000 0.999 25 V HN 0.626 nan 8.190 nan 0.000 0.426 26 G N 4.457 113.220 108.800 -0.061 0.000 2.454 26 G HA2 0.724 4.688 3.960 0.008 0.000 0.329 26 G HA3 0.724 4.688 3.960 0.008 0.000 0.329 26 G C -2.016 172.843 174.900 -0.068 0.000 1.177 26 G CA -0.560 44.446 45.100 -0.156 0.000 0.951 26 G HN 0.719 nan 8.290 nan 0.000 0.485 27 Y N -0.765 119.715 120.300 0.300 0.000 2.492 27 Y HA 0.524 5.078 4.550 0.007 0.000 0.346 27 Y C -0.320 175.683 175.900 0.172 0.000 0.997 27 Y CA -0.897 57.389 58.100 0.311 0.000 1.025 27 Y CB 2.876 41.437 38.460 0.169 0.000 1.263 27 Y HN 0.345 nan 8.280 nan 0.000 0.454 28 V N 3.039 123.084 119.914 0.219 0.000 2.380 28 V HA 0.291 4.415 4.120 0.008 0.000 0.286 28 V C -0.896 175.303 176.094 0.174 0.000 1.015 28 V CA -1.047 61.282 62.300 0.048 0.000 0.834 28 V CB 1.167 32.883 31.823 -0.179 0.000 1.009 28 V HN 0.924 nan 8.190 nan 0.000 0.428 29 D N 3.369 123.879 120.400 0.183 0.000 2.800 29 D HA -0.163 4.481 4.640 0.008 0.000 0.232 29 D C 0.467 176.878 176.300 0.184 0.000 1.137 29 D CA 1.383 55.490 54.000 0.178 0.000 0.718 29 D CB -0.851 40.051 40.800 0.170 0.000 1.084 29 D HN 0.911 nan 8.370 nan 0.000 0.432 30 D N -2.378 118.156 120.400 0.224 0.000 3.090 30 D HA -0.158 4.487 4.640 0.008 0.000 0.215 30 D C -0.323 176.177 176.300 0.333 0.000 1.140 30 D CA 1.647 55.772 54.000 0.207 0.000 0.937 30 D CB -1.529 39.325 40.800 0.089 0.000 1.108 30 D HN 0.382 nan 8.370 nan 0.000 0.420 31 T N 0.698 115.483 114.554 0.385 0.000 2.792 31 T HA 0.300 4.655 4.350 0.008 0.000 0.280 31 T C 0.030 174.915 174.700 0.309 0.000 0.990 31 T CA -0.625 61.696 62.100 0.369 0.000 0.960 31 T CB 2.417 71.504 68.868 0.366 0.000 0.939 31 T HN 0.064 nan 8.240 nan 0.000 0.439 32 E N 2.710 122.971 120.200 0.100 0.000 2.351 32 E HA 0.123 4.478 4.350 0.008 0.000 0.266 32 E C -0.026 176.584 176.600 0.018 0.000 1.031 32 E CA -0.196 56.062 56.400 -0.237 0.000 0.911 32 E CB 0.255 29.718 29.700 -0.396 0.000 0.986 32 E HN 0.675 nan 8.360 nan 0.000 0.446 33 F N 3.949 123.764 119.950 -0.225 0.000 2.752 33 F HA 0.232 4.764 4.527 0.008 0.000 0.310 33 F C -0.329 175.356 175.800 -0.191 0.000 1.097 33 F CA -0.393 57.452 58.000 -0.259 0.000 1.238 33 F CB 0.009 38.824 39.000 -0.309 0.000 1.061 33 F HN 0.102 nan 8.300 nan 0.000 0.591 34 V N -0.829 118.554 119.914 -0.885 0.000 3.114 34 V HA 0.786 4.911 4.120 0.008 0.000 0.308 34 V C -0.812 175.100 176.094 -0.302 0.000 1.168 34 V CA -1.145 60.853 62.300 -0.503 0.000 1.015 34 V CB 1.956 33.489 31.823 -0.483 0.000 1.050 34 V HN 0.394 nan 8.190 nan 0.000 0.433 35 R N 1.441 121.802 120.500 -0.232 0.000 2.733 35 R HA 0.803 5.148 4.340 0.008 0.000 0.272 35 R C -2.466 173.484 176.300 -0.584 0.000 1.029 35 R CA -0.634 55.243 56.100 -0.372 0.000 0.888 35 R CB 2.431 32.560 30.300 -0.285 0.000 1.251 35 R HN 0.969 nan 8.270 nan 0.000 0.464 36 F N 1.963 121.519 119.950 -0.656 0.000 2.881 36 F HA 0.299 4.831 4.527 0.007 0.000 0.348 36 F C -2.003 173.592 175.800 -0.342 0.000 1.240 36 F CA -0.644 57.021 58.000 -0.559 0.000 1.130 36 F CB 1.571 40.117 39.000 -0.757 0.000 1.417 36 F HN 0.399 nan 8.300 nan 0.000 0.585 37 D N 3.314 123.186 120.400 -0.879 0.000 2.408 37 D HA 0.234 4.878 4.640 0.008 0.000 0.243 37 D C 0.836 176.668 176.300 -0.779 0.000 1.075 37 D CA 0.136 53.760 54.000 -0.625 0.000 0.832 37 D CB 2.228 42.809 40.800 -0.365 0.000 1.162 37 D HN 0.545 nan 8.370 nan 0.000 0.515 38 S N 2.552 117.943 115.700 -0.515 0.000 2.440 38 S HA -0.178 4.297 4.470 0.008 0.000 0.238 38 S C 1.072 175.552 174.600 -0.200 0.000 1.010 38 S CA 0.805 58.839 58.200 -0.277 0.000 0.972 38 S CB 0.123 63.353 63.200 0.049 0.000 0.774 38 S HN 0.421 nan 8.310 nan 0.000 0.501 39 D N 2.091 122.375 120.400 -0.193 0.000 2.347 39 D HA 0.377 5.022 4.640 0.008 0.000 0.213 39 D C 1.017 177.226 176.300 -0.152 0.000 0.985 39 D CA 0.558 54.478 54.000 -0.134 0.000 0.879 39 D CB -0.231 40.507 40.800 -0.104 0.000 0.919 39 D HN 0.594 nan 8.370 nan 0.000 0.526 40 A N 0.730 123.418 122.820 -0.220 0.000 2.475 40 A HA -0.020 4.305 4.320 0.008 0.000 0.239 40 A C 1.566 179.066 177.584 -0.139 0.000 1.087 40 A CA 0.066 51.986 52.037 -0.195 0.000 0.779 40 A CB 0.359 19.203 19.000 -0.261 0.000 1.036 40 A HN 0.037 nan 8.150 nan 0.000 0.506 41 E N 0.449 120.582 120.200 -0.112 0.000 2.051 41 E HA -0.168 4.187 4.350 0.008 0.000 0.192 41 E C 0.573 177.129 176.600 -0.073 0.000 0.991 41 E CA 1.770 58.122 56.400 -0.080 0.000 0.799 41 E CB 0.034 29.692 29.700 -0.071 0.000 0.748 41 E HN 0.624 nan 8.360 nan 0.000 0.449 42 N N 0.421 119.071 118.700 -0.084 0.000 2.851 42 N HA 0.175 4.919 4.740 0.008 0.000 0.248 42 N C -2.740 172.722 175.510 -0.079 0.000 1.221 42 N CA -2.214 50.801 53.050 -0.059 0.000 0.847 42 N CB 0.946 39.406 38.487 -0.046 0.000 1.150 42 N HN -0.039 nan 8.380 nan 0.000 0.507 43 P HA -0.031 nan 4.420 nan 0.000 0.250 43 P C -0.460 176.874 177.300 0.057 0.000 1.161 43 P CA 0.625 63.610 63.100 -0.191 0.000 0.863 43 P CB -0.125 31.491 31.700 -0.140 0.000 0.827 44 R N 1.779 122.303 120.500 0.039 0.000 2.728 44 R HA 0.387 4.731 4.340 0.008 0.000 0.274 44 R C -1.262 175.275 176.300 0.395 0.000 1.030 44 R CA -1.084 55.250 56.100 0.390 0.000 0.876 44 R CB 0.344 30.761 30.300 0.195 0.000 1.259 44 R HN 0.016 nan 8.270 nan 0.000 0.468 45 Y N 0.887 121.402 120.300 0.359 0.000 2.346 45 Y HA 0.253 4.807 4.550 0.007 0.000 0.330 45 Y C -0.114 175.751 175.900 -0.060 0.000 1.178 45 Y CA 1.026 59.282 58.100 0.259 0.000 1.331 45 Y CB 1.191 39.864 38.460 0.355 0.000 1.253 45 Y HN 0.501 nan 8.280 nan 0.000 0.529 46 E N 5.461 125.596 120.200 -0.109 0.000 2.356 46 E HA 0.306 4.660 4.350 0.008 0.000 0.275 46 E C -2.739 173.573 176.600 -0.479 0.000 0.904 46 E CA -2.385 53.697 56.400 -0.530 0.000 0.757 46 E CB 2.120 31.599 29.700 -0.369 0.000 1.232 46 E HN 0.284 nan 8.360 nan 0.000 0.442 47 P HA 0.139 nan 4.420 nan 0.000 0.274 47 P C -0.197 176.960 177.300 -0.237 0.000 1.231 47 P CA -0.327 62.625 63.100 -0.247 0.000 0.790 47 P CB 1.065 32.688 31.700 -0.127 0.000 0.951 48 R N 0.335 120.705 120.500 -0.216 0.000 2.446 48 R HA 0.422 4.767 4.340 0.008 0.000 0.254 48 R C 0.414 176.609 176.300 -0.176 0.000 0.918 48 R CA -0.207 55.780 56.100 -0.188 0.000 1.069 48 R CB 0.108 30.300 30.300 -0.180 0.000 1.194 48 R HN 0.536 nan 8.270 nan 0.000 0.534 49 A N 0.938 123.580 122.820 -0.296 0.000 2.365 49 A HA 0.540 4.864 4.320 0.008 0.000 0.318 49 A C 0.725 178.076 177.584 -0.388 0.000 1.091 49 A CA -0.634 51.161 52.037 -0.402 0.000 0.763 49 A CB 1.651 20.095 19.000 -0.928 0.000 1.248 49 A HN -0.142 nan 8.150 nan 0.000 0.442 50 R N 1.820 122.234 120.500 -0.143 0.000 2.103 50 R HA -0.150 4.195 4.340 0.008 0.000 0.242 50 R C 1.641 177.955 176.300 0.022 0.000 1.142 50 R CA 2.064 58.152 56.100 -0.020 0.000 0.960 50 R CB -0.421 29.929 30.300 0.083 0.000 0.858 50 R HN 0.990 nan 8.270 nan 0.000 0.439 51 W N -0.635 120.712 121.300 0.078 0.000 2.982 51 W HA 0.027 4.692 4.660 0.008 0.000 0.239 51 W C 0.784 177.375 176.519 0.121 0.000 1.303 51 W CA -0.113 57.283 57.345 0.085 0.000 1.448 51 W CB -0.531 28.973 29.460 0.072 0.000 1.133 51 W HN -0.031 nan 8.180 nan 0.000 0.698 52 M N 1.102 120.552 119.600 -0.249 0.000 2.491 52 M HA 0.117 4.602 4.480 0.008 0.000 0.259 52 M C 1.686 178.069 176.300 0.139 0.000 1.163 52 M CA 1.162 56.368 55.300 -0.157 0.000 1.109 52 M CB -0.259 32.149 32.600 -0.320 0.000 1.353 52 M HN -0.112 nan 8.290 nan 0.000 0.500 53 E N -0.265 120.001 120.200 0.110 0.000 2.472 53 E HA -0.189 4.165 4.350 0.008 0.000 0.200 53 E C 1.549 178.268 176.600 0.197 0.000 1.046 53 E CA 0.686 57.193 56.400 0.178 0.000 0.871 53 E CB -0.069 29.676 29.700 0.074 0.000 0.806 53 E HN 0.659 nan 8.360 nan 0.000 0.533 54 Q N 0.949 120.843 119.800 0.157 0.000 2.046 54 Q HA -0.088 4.256 4.340 0.008 0.000 0.200 54 Q C 0.378 176.446 176.000 0.113 0.000 0.975 54 Q CA 0.634 56.514 55.803 0.128 0.000 0.836 54 Q CB -0.074 28.738 28.738 0.122 0.000 0.896 54 Q HN 0.183 nan 8.270 nan 0.000 0.428 55 E N 1.599 121.831 120.200 0.054 0.000 2.608 55 E HA -0.000 4.354 4.350 0.008 0.000 0.259 55 E C 0.329 176.968 176.600 0.064 0.000 0.951 55 E CA 0.601 56.947 56.400 -0.090 0.000 0.945 55 E CB 0.079 29.426 29.700 -0.589 0.000 0.916 55 E HN 0.283 nan 8.360 nan 0.000 0.477 56 G N 3.472 112.318 108.800 0.077 0.000 2.621 56 G HA2 0.166 4.131 3.960 0.008 0.000 0.271 56 G HA3 0.166 4.131 3.960 0.008 0.000 0.271 56 G C -1.467 173.574 174.900 0.235 0.000 1.236 56 G CA -0.933 44.266 45.100 0.164 0.000 0.958 56 G HN 0.289 nan 8.290 nan 0.000 0.512 57 P HA -0.121 nan 4.420 nan 0.000 0.216 57 P C 1.767 179.195 177.300 0.213 0.000 1.150 57 P CA 1.495 64.768 63.100 0.288 0.000 0.837 57 P CB 0.087 31.900 31.700 0.189 0.000 0.786 58 E N -0.449 119.837 120.200 0.143 0.000 2.118 58 E HA -0.251 4.104 4.350 0.008 0.000 0.195 58 E C 2.106 178.740 176.600 0.056 0.000 0.992 58 E CA 1.396 57.852 56.400 0.094 0.000 0.804 58 E CB -1.608 28.144 29.700 0.087 0.000 0.741 58 E HN 0.315 nan 8.360 nan 0.000 0.458 59 Y N 0.539 120.778 120.300 -0.101 0.000 2.163 59 Y HA -0.157 4.398 4.550 0.008 0.000 0.288 59 Y C 2.025 177.738 175.900 -0.310 0.000 1.136 59 Y CA 1.873 59.807 58.100 -0.277 0.000 1.147 59 Y CB -0.577 37.598 38.460 -0.475 0.000 0.987 59 Y HN -0.021 nan 8.280 nan 0.000 0.509 60 W N 0.837 122.253 121.300 0.194 0.000 2.465 60 W HA -0.076 4.588 4.660 0.007 0.000 0.268 60 W C 2.156 178.674 176.519 -0.002 0.000 1.242 60 W CA 0.917 58.322 57.345 0.101 0.000 1.248 60 W CB -0.068 29.488 29.460 0.159 0.000 1.118 60 W HN 0.132 nan 8.180 nan 0.000 0.587 61 E N 0.276 120.574 120.200 0.162 0.000 2.076 61 E HA -0.164 4.191 4.350 0.008 0.000 0.190 61 E C 2.095 178.677 176.600 -0.030 0.000 0.979 61 E CA 0.743 57.193 56.400 0.083 0.000 0.807 61 E CB -0.175 29.567 29.700 0.069 0.000 0.761 61 E HN 0.065 nan 8.360 nan 0.000 0.454 62 R N 1.483 121.903 120.500 -0.135 0.000 2.081 62 R HA -0.139 4.205 4.340 0.008 0.000 0.235 62 R C 1.977 178.094 176.300 -0.303 0.000 1.131 62 R CA 1.416 57.380 56.100 -0.225 0.000 0.960 62 R CB -0.047 30.067 30.300 -0.311 0.000 0.856 62 R HN 0.012 nan 8.270 nan 0.000 0.436 63 E N -0.471 119.472 120.200 -0.427 0.000 2.072 63 E HA -0.100 4.255 4.350 0.008 0.000 0.191 63 E C 1.962 178.424 176.600 -0.230 0.000 0.985 63 E CA 1.762 57.829 56.400 -0.556 0.000 0.801 63 E CB -0.466 28.657 29.700 -0.962 0.000 0.750 63 E HN 0.370 nan 8.360 nan 0.000 0.452 64 T N 1.849 116.406 114.554 0.005 0.000 2.746 64 T HA -0.168 4.186 4.350 0.008 0.000 0.267 64 T C 1.760 176.424 174.700 -0.060 0.000 1.039 64 T CA 1.282 63.438 62.100 0.094 0.000 1.142 64 T CB -0.059 68.919 68.868 0.184 0.000 0.866 64 T HN 0.085 nan 8.240 nan 0.000 0.444 65 Q N 1.476 121.234 119.800 -0.069 0.000 2.020 65 Q HA -0.129 4.216 4.340 0.008 0.000 0.202 65 Q C 2.198 178.118 176.000 -0.133 0.000 0.982 65 Q CA 1.688 57.441 55.803 -0.083 0.000 0.838 65 Q CB -0.227 28.465 28.738 -0.077 0.000 0.899 65 Q HN 0.478 nan 8.270 nan 0.000 0.423 66 K N -0.036 120.261 120.400 -0.172 0.000 2.044 66 K HA -0.175 4.149 4.320 0.008 0.000 0.210 66 K C 2.116 178.604 176.600 -0.186 0.000 1.049 66 K CA 1.593 57.768 56.287 -0.186 0.000 0.927 66 K CB -0.259 32.092 32.500 -0.247 0.000 0.713 66 K HN 0.271 nan 8.250 nan 0.000 0.443 67 A N 1.583 124.255 122.820 -0.246 0.000 1.898 67 A HA -0.157 4.167 4.320 0.008 0.000 0.216 67 A C 1.926 179.265 177.584 -0.407 0.000 1.181 67 A CA 1.336 53.126 52.037 -0.412 0.000 0.620 67 A CB -0.207 18.098 19.000 -1.158 0.000 0.819 67 A HN 0.069 nan 8.150 nan 0.000 0.442 68 K N -0.441 119.765 120.400 -0.325 0.000 2.097 68 K HA -0.117 4.207 4.320 0.008 0.000 0.206 68 K C 2.083 178.619 176.600 -0.106 0.000 1.049 68 K CA 1.342 57.558 56.287 -0.118 0.000 0.933 68 K CB -0.858 31.623 32.500 -0.033 0.000 0.717 68 K HN 0.487 nan 8.250 nan 0.000 0.442 69 G N 1.242 109.968 108.800 -0.123 0.000 2.394 69 G HA2 -0.228 3.737 3.960 0.008 0.000 0.214 69 G HA3 -0.228 3.737 3.960 0.008 0.000 0.214 69 G C 1.404 176.233 174.900 -0.119 0.000 1.176 69 G CA 0.537 45.575 45.100 -0.102 0.000 0.786 69 G HN 0.285 nan 8.290 nan 0.000 0.533 70 N N 0.907 119.512 118.700 -0.159 0.000 2.106 70 N HA -0.063 4.682 4.740 0.008 0.000 0.188 70 N C 2.059 177.344 175.510 -0.374 0.000 1.029 70 N CA 1.436 54.395 53.050 -0.152 0.000 0.848 70 N CB -0.486 37.927 38.487 -0.123 0.000 1.007 70 N HN 0.682 nan 8.380 nan 0.000 0.423 71 E N 0.564 120.334 120.200 -0.717 0.000 2.169 71 E HA -0.341 4.013 4.350 0.008 0.000 0.202 71 E C 1.798 178.240 176.600 -0.264 0.000 1.016 71 E CA 1.513 57.443 56.400 -0.783 0.000 0.817 71 E CB -0.150 29.434 29.700 -0.194 0.000 0.736 71 E HN 0.209 nan 8.360 nan 0.000 0.462 72 Q N 0.552 120.266 119.800 -0.143 0.000 2.049 72 Q HA -0.080 4.264 4.340 0.008 0.000 0.198 72 Q C 2.370 178.344 176.000 -0.043 0.000 0.971 72 Q CA 2.030 57.797 55.803 -0.060 0.000 0.833 72 Q CB -0.292 28.419 28.738 -0.046 0.000 0.896 72 Q HN 0.452 nan 8.270 nan 0.000 0.434 73 S N -1.084 114.590 115.700 -0.044 0.000 2.447 73 S HA -0.082 4.392 4.470 0.008 0.000 0.233 73 S C 1.601 176.157 174.600 -0.074 0.000 1.006 73 S CA 0.608 58.777 58.200 -0.052 0.000 0.957 73 S CB -0.386 62.783 63.200 -0.053 0.000 0.773 73 S HN 0.336 nan 8.310 nan 0.000 0.507 74 F N 1.624 121.477 119.950 -0.162 0.000 2.512 74 F HA 0.378 4.910 4.527 0.007 0.000 0.296 74 F C 2.593 178.354 175.800 -0.064 0.000 1.110 74 F CA 0.219 58.159 58.000 -0.099 0.000 1.446 74 F CB -0.106 38.808 39.000 -0.142 0.000 1.092 74 F HN 0.115 nan 8.300 nan 0.000 0.554 75 R N -0.151 120.392 120.500 0.072 0.000 2.092 75 R HA -0.123 4.222 4.340 0.008 0.000 0.231 75 R C 2.310 178.602 176.300 -0.013 0.000 1.119 75 R CA 1.624 57.749 56.100 0.043 0.000 0.970 75 R CB -0.542 29.774 30.300 0.027 0.000 0.864 75 R HN 0.331 nan 8.270 nan 0.000 0.440 76 V N -1.075 118.807 119.914 -0.054 0.000 2.379 76 V HA -0.161 3.964 4.120 0.008 0.000 0.245 76 V C 1.366 177.369 176.094 -0.152 0.000 1.044 76 V CA 1.835 64.080 62.300 -0.091 0.000 1.036 76 V CB -0.464 31.302 31.823 -0.095 0.000 0.664 76 V HN 0.044 nan 8.190 nan 0.000 0.453 77 D N 0.855 121.139 120.400 -0.193 0.000 2.158 77 D HA -0.155 4.489 4.640 0.008 0.000 0.197 77 D C 2.087 178.213 176.300 -0.289 0.000 0.995 77 D CA 1.891 55.717 54.000 -0.290 0.000 0.846 77 D CB -0.353 40.225 40.800 -0.369 0.000 0.941 77 D HN 0.496 nan 8.370 nan 0.000 0.456 78 L N -0.075 121.055 121.223 -0.155 0.000 2.156 78 L HA -0.045 4.299 4.340 0.008 0.000 0.208 78 L C 2.529 179.312 176.870 -0.146 0.000 1.095 78 L CA 0.803 55.576 54.840 -0.112 0.000 0.770 78 L CB -0.063 42.017 42.059 0.035 0.000 0.914 78 L HN -0.056 nan 8.230 nan 0.000 0.439 79 R N -0.974 119.444 120.500 -0.136 0.000 2.080 79 R HA -0.039 4.305 4.340 0.008 0.000 0.222 79 R C 2.271 178.445 176.300 -0.211 0.000 1.107 79 R CA 1.446 57.473 56.100 -0.123 0.000 0.980 79 R CB -0.408 29.842 30.300 -0.082 0.000 0.879 79 R HN 0.232 nan 8.270 nan 0.000 0.439 80 T N 1.717 116.087 114.554 -0.306 0.000 2.720 80 T HA -0.110 4.244 4.350 0.008 0.000 0.268 80 T C 1.595 175.826 174.700 -0.783 0.000 1.037 80 T CA 1.055 62.853 62.100 -0.504 0.000 1.144 80 T CB -0.090 68.441 68.868 -0.562 0.000 0.864 80 T HN -0.015 nan 8.240 nan 0.000 0.444 81 L N 0.336 121.168 121.223 -0.652 0.000 2.291 81 L HA 0.137 4.482 4.340 0.008 0.000 0.214 81 L C 2.056 178.809 176.870 -0.196 0.000 1.120 81 L CA 0.884 55.398 54.840 -0.542 0.000 0.799 81 L CB -0.959 40.618 42.059 -0.803 0.000 0.925 81 L HN 0.190 nan 8.230 nan 0.000 0.446 82 L N -0.610 120.495 121.223 -0.197 0.000 2.083 82 L HA -0.075 4.270 4.340 0.008 0.000 0.209 82 L C 2.326 179.199 176.870 0.005 0.000 1.083 82 L CA 1.948 56.743 54.840 -0.075 0.000 0.752 82 L CB -1.203 40.819 42.059 -0.060 0.000 0.899 82 L HN 0.283 nan 8.230 nan 0.000 0.433 83 G N -2.455 106.323 108.800 -0.036 0.000 2.396 83 G HA2 -0.235 3.729 3.960 0.008 0.000 0.214 83 G HA3 -0.235 3.729 3.960 0.008 0.000 0.214 83 G C 1.369 176.352 174.900 0.138 0.000 1.166 83 G CA 0.251 45.376 45.100 0.041 0.000 0.793 83 G HN 0.279 nan 8.290 nan 0.000 0.533 84 Y N 0.059 120.305 120.300 -0.089 0.000 2.207 84 Y HA -0.069 4.486 4.550 0.007 0.000 0.287 84 Y C 2.210 177.933 175.900 -0.295 0.000 1.156 84 Y CA 0.289 58.256 58.100 -0.222 0.000 1.182 84 Y CB -0.741 37.523 38.460 -0.326 0.000 0.979 84 Y HN 0.333 nan 8.280 nan 0.000 0.521 85 Y N -1.097 119.304 120.300 0.167 0.000 2.458 85 Y HA 0.145 4.700 4.550 0.007 0.000 0.254 85 Y C 0.965 176.917 175.900 0.085 0.000 1.120 85 Y CA -0.034 58.145 58.100 0.131 0.000 1.282 85 Y CB -0.061 38.505 38.460 0.176 0.000 1.109 85 Y HN 0.091 nan 8.280 nan 0.000 0.526 86 N N 2.012 120.819 118.700 0.180 0.000 2.681 86 N HA -0.220 4.525 4.740 0.008 0.000 0.259 86 N C -1.015 174.569 175.510 0.123 0.000 1.066 86 N CA 0.121 53.241 53.050 0.117 0.000 0.717 86 N CB -0.665 37.875 38.487 0.088 0.000 0.885 86 N HN 0.506 nan 8.380 nan 0.000 0.547 87 Q N 0.328 120.200 119.800 0.119 0.000 2.248 87 Q HA 0.456 4.800 4.340 0.008 0.000 0.263 87 Q C 0.552 176.625 176.000 0.121 0.000 1.007 87 Q CA -0.590 55.293 55.803 0.133 0.000 0.877 87 Q CB 1.582 30.402 28.738 0.137 0.000 1.315 87 Q HN 0.462 nan 8.270 nan 0.000 0.454 88 S N 0.985 116.764 115.700 0.133 0.000 2.641 88 S HA 0.100 4.574 4.470 0.008 0.000 0.251 88 S C -0.447 174.227 174.600 0.124 0.000 1.332 88 S CA -0.249 58.014 58.200 0.105 0.000 0.968 88 S CB 0.338 63.588 63.200 0.084 0.000 0.987 88 S HN 0.505 nan 8.310 nan 0.000 0.587 89 K N 0.656 121.109 120.400 0.089 0.000 2.484 89 K HA 0.590 4.914 4.320 0.008 0.000 0.226 89 K C 0.428 177.069 176.600 0.068 0.000 1.031 89 K CA -0.312 56.026 56.287 0.085 0.000 1.026 89 K CB 0.820 33.354 32.500 0.057 0.000 1.412 89 K HN 0.792 nan 8.250 nan 0.000 0.492 90 G N 1.358 110.202 108.800 0.073 0.000 3.976 90 G HA2 -0.022 3.942 3.960 0.008 0.000 0.178 90 G HA3 -0.022 3.942 3.960 0.008 0.000 0.178 90 G C 0.203 175.106 174.900 0.004 0.000 0.859 90 G CA -0.313 44.808 45.100 0.036 0.000 0.895 90 G HN 0.564 nan 8.290 nan 0.000 0.390 91 G N 1.939 110.732 108.800 -0.012 0.000 2.356 91 G HA2 0.502 4.466 3.960 0.008 0.000 0.300 91 G HA3 0.502 4.466 3.960 0.008 0.000 0.300 91 G C 0.571 175.296 174.900 -0.292 0.000 1.107 91 G CA 0.787 45.800 45.100 -0.146 0.000 0.960 91 G HN 1.107 nan 8.290 nan 0.000 0.418 92 S N 2.845 118.421 115.700 -0.207 0.000 2.558 92 S HA 0.176 4.650 4.470 0.008 0.000 0.288 92 S C 0.008 174.400 174.600 -0.347 0.000 1.318 92 S CA -0.170 57.941 58.200 -0.150 0.000 1.056 92 S CB 0.780 63.938 63.200 -0.070 0.000 0.853 92 S HN 0.661 nan 8.310 nan 0.000 0.505 93 H N 0.093 119.189 119.070 0.043 0.000 2.864 93 H HA 0.738 5.299 4.556 0.007 0.000 0.354 93 H C -0.370 175.012 175.328 0.091 0.000 1.208 93 H CA -0.587 55.479 56.048 0.029 0.000 1.191 93 H CB 2.015 31.872 29.762 0.159 0.000 1.889 93 H HN 0.778 nan 8.280 nan 0.000 0.574 94 T N 0.870 115.563 114.554 0.232 0.000 3.041 94 T HA 0.408 4.762 4.350 0.008 0.000 0.321 94 T C -1.630 173.256 174.700 0.310 0.000 1.184 94 T CA -0.618 61.614 62.100 0.221 0.000 1.050 94 T CB 1.108 70.042 68.868 0.111 0.000 1.159 94 T HN 0.382 nan 8.240 nan 0.000 0.469 95 I N 3.860 124.618 120.570 0.314 0.000 2.433 95 I HA 0.614 4.789 4.170 0.008 0.000 0.292 95 I C -0.652 175.615 176.117 0.250 0.000 1.001 95 I CA -0.216 61.281 61.300 0.328 0.000 1.119 95 I CB 1.738 39.934 38.000 0.327 0.000 1.289 95 I HN 0.794 nan 8.210 nan 0.000 0.438 96 Q N 5.111 125.024 119.800 0.189 0.000 2.445 96 Q HA 0.877 5.221 4.340 0.008 0.000 0.281 96 Q C -1.643 174.360 176.000 0.005 0.000 1.101 96 Q CA -1.126 54.739 55.803 0.103 0.000 0.833 96 Q CB 3.127 31.927 28.738 0.102 0.000 1.416 96 Q HN 0.597 nan 8.270 nan 0.000 0.451 97 V N 0.554 120.430 119.914 -0.062 0.000 2.966 97 V HA 0.501 4.626 4.120 0.008 0.000 0.288 97 V C -2.161 173.845 176.094 -0.146 0.000 1.380 97 V CA -0.457 61.734 62.300 -0.181 0.000 0.966 97 V CB 1.688 33.199 31.823 -0.520 0.000 1.115 97 V HN 0.735 nan 8.190 nan 0.000 0.436 98 I N 6.080 126.560 120.570 -0.149 0.000 2.406 98 I HA 0.803 4.978 4.170 0.008 0.000 0.290 98 I C -0.293 175.855 176.117 0.052 0.000 0.999 98 I CA -0.378 60.759 61.300 -0.272 0.000 1.124 98 I CB 2.134 39.831 38.000 -0.505 0.000 1.289 98 I HN 0.891 nan 8.210 nan 0.000 0.441 99 S N 3.595 119.358 115.700 0.106 0.000 2.543 99 S HA 0.964 5.439 4.470 0.008 0.000 0.271 99 S C -0.574 174.082 174.600 0.094 0.000 1.148 99 S CA -0.572 57.722 58.200 0.157 0.000 0.914 99 S CB 2.353 65.677 63.200 0.207 0.000 1.096 99 S HN 1.063 nan 8.310 nan 0.000 0.471 100 G N 0.082 108.711 108.800 -0.284 0.000 2.364 100 G HA2 0.606 4.570 3.960 0.008 0.000 0.286 100 G HA3 0.606 4.570 3.960 0.008 0.000 0.286 100 G C -0.974 173.602 174.900 -0.540 0.000 1.241 100 G CA 0.036 45.008 45.100 -0.213 0.000 0.887 100 G HN 2.049 nan 8.290 nan 0.000 0.484 101 c N -1.459 116.977 118.600 -0.273 0.000 3.173 101 c HA 0.910 5.484 4.570 0.008 0.000 0.310 101 c C -0.900 173.210 174.090 0.034 0.000 1.306 101 c CA -1.022 55.213 56.329 -0.157 0.000 1.426 101 c CB 1.247 43.710 42.510 -0.080 0.000 1.800 101 c HN 0.900 nan 8.230 nan 0.000 0.470 102 E N 0.974 121.238 120.200 0.107 0.000 2.176 102 E HA 0.610 4.964 4.350 0.008 0.000 0.267 102 E C -1.191 175.458 176.600 0.083 0.000 0.893 102 E CA -0.556 55.925 56.400 0.136 0.000 0.761 102 E CB 2.308 32.120 29.700 0.187 0.000 1.133 102 E HN 0.564 nan 8.360 nan 0.000 0.409 103 V N 2.712 122.670 119.914 0.074 0.000 2.398 103 V HA 0.414 4.538 4.120 0.008 0.000 0.286 103 V C 0.725 176.829 176.094 0.016 0.000 1.026 103 V CA -0.600 61.731 62.300 0.053 0.000 0.868 103 V CB 1.621 33.492 31.823 0.079 0.000 0.982 103 V HN 0.816 nan 8.190 nan 0.000 0.443 104 G N 2.710 111.513 108.800 0.004 0.000 2.667 104 G HA2 0.245 4.210 3.960 0.008 0.000 0.250 104 G HA3 0.245 4.210 3.960 0.008 0.000 0.250 104 G C 1.210 176.082 174.900 -0.046 0.000 1.212 104 G CA 0.313 45.398 45.100 -0.026 0.000 0.874 104 G HN 0.962 nan 8.290 nan 0.000 0.561 105 S N -0.396 115.261 115.700 -0.072 0.000 2.440 105 S HA -0.183 4.291 4.470 0.008 0.000 0.238 105 S C 1.559 176.145 174.600 -0.022 0.000 1.010 105 S CA 1.744 59.899 58.200 -0.076 0.000 0.972 105 S CB -0.172 62.987 63.200 -0.069 0.000 0.774 105 S HN 0.739 nan 8.310 nan 0.000 0.501 106 D N 0.310 120.703 120.400 -0.013 0.000 2.348 106 D HA 0.200 4.844 4.640 0.008 0.000 0.211 106 D C 1.540 177.846 176.300 0.009 0.000 0.998 106 D CA 0.896 54.895 54.000 -0.001 0.000 0.873 106 D CB -0.523 40.275 40.800 -0.005 0.000 0.925 106 D HN 0.626 nan 8.370 nan 0.000 0.524 107 G N 0.131 108.941 108.800 0.018 0.000 2.253 107 G HA2 -0.256 3.708 3.960 0.008 0.000 0.209 107 G HA3 -0.256 3.708 3.960 0.008 0.000 0.209 107 G C 0.510 175.420 174.900 0.017 0.000 0.997 107 G CA -0.140 44.976 45.100 0.026 0.000 0.640 107 G HN 0.370 nan 8.290 nan 0.000 0.496 108 R N -0.166 120.340 120.500 0.009 0.000 2.822 108 R HA 0.636 4.981 4.340 0.008 0.000 0.277 108 R C 0.402 176.710 176.300 0.013 0.000 1.102 108 R CA -0.328 55.776 56.100 0.007 0.000 1.207 108 R CB 0.085 30.388 30.300 0.004 0.000 1.139 108 R HN 0.433 nan 8.270 nan 0.000 0.557 109 L N 1.630 122.860 121.223 0.012 0.000 2.276 109 L HA 0.161 4.505 4.340 0.008 0.000 0.286 109 L C 0.262 177.147 176.870 0.025 0.000 1.061 109 L CA 0.190 55.041 54.840 0.019 0.000 0.807 109 L CB 0.819 42.885 42.059 0.011 0.000 1.177 109 L HN 0.506 nan 8.230 nan 0.000 0.429 110 L N 4.389 125.635 121.223 0.038 0.000 2.202 110 L HA 0.249 4.593 4.340 0.008 0.000 0.205 110 L C 0.589 177.496 176.870 0.062 0.000 1.083 110 L CA 0.873 55.738 54.840 0.042 0.000 0.790 110 L CB -0.356 41.728 42.059 0.043 0.000 0.942 110 L HN 0.915 nan 8.230 nan 0.000 0.452 111 R N -2.056 118.498 120.500 0.089 0.000 2.739 111 R HA 0.496 4.840 4.340 0.008 0.000 0.266 111 R C -0.932 175.452 176.300 0.141 0.000 1.044 111 R CA -0.474 55.701 56.100 0.126 0.000 0.885 111 R CB 0.468 30.869 30.300 0.169 0.000 1.260 111 R HN -0.091 nan 8.270 nan 0.000 0.477 112 G N 1.518 110.391 108.800 0.122 0.000 2.495 112 G HA2 0.719 4.683 3.960 0.008 0.000 0.318 112 G HA3 0.719 4.683 3.960 0.008 0.000 0.318 112 G C -1.573 173.405 174.900 0.130 0.000 1.257 112 G CA -0.789 44.324 45.100 0.021 0.000 0.962 112 G HN 0.664 nan 8.290 nan 0.000 0.483 113 Y N -1.239 119.133 120.300 0.120 0.000 2.670 113 Y HA 0.821 5.375 4.550 0.007 0.000 0.334 113 Y C -0.755 175.256 175.900 0.185 0.000 1.185 113 Y CA -1.599 56.580 58.100 0.131 0.000 1.053 113 Y CB 1.917 40.439 38.460 0.103 0.000 1.298 113 Y HN 0.655 nan 8.280 nan 0.000 0.459 114 Q N 1.173 121.242 119.800 0.448 0.000 2.380 114 Q HA 0.414 4.759 4.340 0.008 0.000 0.245 114 Q C -2.331 173.942 176.000 0.454 0.000 0.893 114 Q CA -0.473 55.585 55.803 0.426 0.000 0.922 114 Q CB 1.879 30.896 28.738 0.465 0.000 1.432 114 Q HN 0.815 nan 8.270 nan 0.000 0.434 115 Q N 2.818 122.833 119.800 0.359 0.000 2.321 115 Q HA 0.429 4.773 4.340 0.008 0.000 0.270 115 Q C -1.496 174.682 176.000 0.298 0.000 1.032 115 Q CA -0.678 55.322 55.803 0.329 0.000 0.784 115 Q CB 2.128 30.984 28.738 0.196 0.000 1.264 115 Q HN 0.540 nan 8.270 nan 0.000 0.448 116 Y N 0.738 121.206 120.300 0.281 0.000 2.387 116 Y HA 0.668 5.223 4.550 0.008 0.000 0.330 116 Y C -0.141 175.922 175.900 0.272 0.000 1.133 116 Y CA -0.560 57.711 58.100 0.285 0.000 1.152 116 Y CB 1.976 40.631 38.460 0.324 0.000 1.215 116 Y HN 0.674 nan 8.280 nan 0.000 0.466 117 A N 3.120 126.151 122.820 0.352 0.000 2.476 117 A HA 0.397 4.722 4.320 0.008 0.000 0.280 117 A C -2.242 175.525 177.584 0.304 0.000 1.081 117 A CA -0.537 51.681 52.037 0.302 0.000 0.753 117 A CB 0.175 19.290 19.000 0.192 0.000 1.248 117 A HN 0.555 nan 8.150 nan 0.000 0.424 118 Y N 2.346 122.732 120.300 0.144 0.000 2.327 118 Y HA 0.405 4.959 4.550 0.007 0.000 0.336 118 Y C 0.071 175.989 175.900 0.031 0.000 1.035 118 Y CA -0.315 57.807 58.100 0.036 0.000 1.165 118 Y CB 0.478 38.902 38.460 -0.060 0.000 1.181 118 Y HN 0.880 nan 8.280 nan 0.000 0.494 119 D N 4.307 124.572 120.400 -0.226 0.000 2.689 119 D HA -0.180 4.464 4.640 0.008 0.000 0.237 119 D C 1.259 177.502 176.300 -0.095 0.000 1.148 119 D CA 1.746 55.584 54.000 -0.270 0.000 0.656 119 D CB -1.244 39.241 40.800 -0.525 0.000 1.050 119 D HN 1.112 nan 8.370 nan 0.000 0.426 120 G N -2.044 106.757 108.800 0.003 0.000 2.284 120 G HA2 -0.404 3.561 3.960 0.008 0.000 0.261 120 G HA3 -0.404 3.561 3.960 0.008 0.000 0.261 120 G C 0.697 175.629 174.900 0.054 0.000 0.997 120 G CA 0.565 45.684 45.100 0.032 0.000 0.621 120 G HN 0.666 nan 8.290 nan 0.000 0.534 121 C N 1.543 120.879 119.300 0.059 0.000 2.370 121 C HA 0.565 5.029 4.460 0.008 0.000 0.354 121 C C 0.553 175.645 174.990 0.170 0.000 1.218 121 C CA -0.925 58.148 59.018 0.092 0.000 2.154 121 C CB 0.852 28.633 27.740 0.068 0.000 2.391 121 C HN 0.550 nan 8.230 nan 0.000 0.540 122 D N 0.354 120.851 120.400 0.161 0.000 2.472 122 D HA 0.105 4.749 4.640 0.008 0.000 0.237 122 D C -0.061 176.410 176.300 0.285 0.000 1.141 122 D CA 0.482 54.605 54.000 0.206 0.000 0.875 122 D CB 0.552 41.439 40.800 0.146 0.000 1.192 122 D HN 0.687 nan 8.370 nan 0.000 0.450 123 Y N 1.934 122.352 120.300 0.198 0.000 2.740 123 Y HA 0.440 4.994 4.550 0.007 0.000 0.257 123 Y C -0.161 175.810 175.900 0.118 0.000 1.064 123 Y CA -0.118 58.096 58.100 0.191 0.000 1.351 123 Y CB 0.713 39.318 38.460 0.241 0.000 1.439 123 Y HN 0.433 nan 8.280 nan 0.000 0.488 124 I N 0.474 121.213 120.570 0.282 0.000 2.918 124 I HA 0.663 4.837 4.170 0.008 0.000 0.301 124 I C -1.957 174.362 176.117 0.335 0.000 1.312 124 I CA -0.936 60.444 61.300 0.134 0.000 1.007 124 I CB 2.119 40.054 38.000 -0.108 0.000 1.281 124 I HN 0.172 nan 8.210 nan 0.000 0.440 125 A N 5.434 128.468 122.820 0.357 0.000 2.574 125 A HA 0.647 4.971 4.320 0.008 0.000 0.297 125 A C -1.963 175.922 177.584 0.502 0.000 1.062 125 A CA -0.538 51.768 52.037 0.448 0.000 0.686 125 A CB 1.654 20.839 19.000 0.308 0.000 1.285 125 A HN 0.679 nan 8.150 nan 0.000 0.403 126 L N 1.866 123.377 121.223 0.481 0.000 2.360 126 L HA 0.357 4.701 4.340 0.008 0.000 0.276 126 L C 0.007 176.924 176.870 0.079 0.000 1.121 126 L CA -0.117 54.818 54.840 0.159 0.000 0.845 126 L CB -0.026 42.077 42.059 0.074 0.000 1.143 126 L HN 0.693 nan 8.230 nan 0.000 0.452 127 N N 3.281 121.965 118.700 -0.028 0.000 2.326 127 N HA 0.020 4.764 4.740 0.008 0.000 0.239 127 N C 0.788 176.298 175.510 -0.000 0.000 1.301 127 N CA -0.136 52.915 53.050 0.001 0.000 0.909 127 N CB 0.292 38.763 38.487 -0.026 0.000 1.156 127 N HN 0.607 nan 8.380 nan 0.000 0.462 128 E N -0.037 120.176 120.200 0.021 0.000 2.265 128 E HA -0.181 4.174 4.350 0.008 0.000 0.196 128 E C 0.568 177.168 176.600 0.001 0.000 0.996 128 E CA 0.855 57.273 56.400 0.029 0.000 0.832 128 E CB -0.026 29.693 29.700 0.031 0.000 0.756 128 E HN 0.593 nan 8.360 nan 0.000 0.491 129 D N 0.702 121.088 120.400 -0.023 0.000 2.348 129 D HA -0.163 4.481 4.640 0.008 0.000 0.216 129 D C 0.928 177.191 176.300 -0.061 0.000 0.970 129 D CA 0.218 54.197 54.000 -0.036 0.000 0.889 129 D CB -0.074 40.701 40.800 -0.042 0.000 0.912 129 D HN 0.020 nan 8.370 nan 0.000 0.524 130 L N -1.200 119.972 121.223 -0.086 0.000 4.001 130 L HA -0.252 4.092 4.340 0.008 0.000 0.413 130 L C 0.923 177.691 176.870 -0.172 0.000 1.185 130 L CA 1.126 55.895 54.840 -0.118 0.000 0.963 130 L CB -1.578 40.449 42.059 -0.053 0.000 1.976 130 L HN 0.226 nan 8.230 nan 0.000 0.939 131 K N -2.588 117.682 120.400 -0.218 0.000 2.598 131 K HA 0.251 4.576 4.320 0.008 0.000 0.214 131 K C 0.726 177.143 176.600 -0.306 0.000 1.575 131 K CA 0.745 56.907 56.287 -0.209 0.000 1.042 131 K CB 1.200 33.640 32.500 -0.100 0.000 1.338 131 K HN 0.441 nan 8.250 nan 0.000 0.590 132 T N -1.552 112.804 114.554 -0.331 0.000 2.942 132 T HA 0.578 4.932 4.350 0.008 0.000 0.289 132 T C -0.793 173.644 174.700 -0.437 0.000 1.044 132 T CA -0.794 61.130 62.100 -0.292 0.000 1.023 132 T CB 1.268 70.089 68.868 -0.079 0.000 1.123 132 T HN 0.086 nan 8.240 nan 0.000 0.512 133 W N -0.351 120.997 121.300 0.080 0.000 2.719 133 W HA 0.608 5.272 4.660 0.008 0.000 0.352 133 W C -0.382 176.160 176.519 0.038 0.000 1.085 133 W CA -0.847 56.547 57.345 0.082 0.000 1.187 133 W CB 1.959 31.465 29.460 0.078 0.000 1.417 133 W HN 0.564 nan 8.180 nan 0.000 0.557 134 T N 2.136 116.867 114.554 0.295 0.000 3.009 134 T HA 0.551 4.906 4.350 0.008 0.000 0.346 134 T C -0.219 174.534 174.700 0.089 0.000 1.092 134 T CA -0.498 61.691 62.100 0.149 0.000 1.080 134 T CB 0.311 69.249 68.868 0.117 0.000 1.037 134 T HN 0.525 nan 8.240 nan 0.000 0.487 135 A N 2.026 124.852 122.820 0.009 0.000 2.371 135 A HA 0.753 5.078 4.320 0.008 0.000 0.257 135 A C 1.386 178.923 177.584 -0.079 0.000 1.089 135 A CA -0.101 51.870 52.037 -0.109 0.000 0.794 135 A CB 0.301 19.191 19.000 -0.183 0.000 1.029 135 A HN 0.920 nan 8.150 nan 0.000 0.488 136 A N 1.184 123.937 122.820 -0.112 0.000 1.997 136 A HA 0.367 4.691 4.320 0.008 0.000 0.212 136 A C 0.664 178.220 177.584 -0.046 0.000 1.178 136 A CA 1.491 53.504 52.037 -0.040 0.000 0.698 136 A CB -0.190 18.818 19.000 0.013 0.000 0.842 136 A HN 0.938 nan 8.150 nan 0.000 0.458 137 D N -3.486 116.851 120.400 -0.105 0.000 2.798 137 D HA 0.367 5.012 4.640 0.008 0.000 0.308 137 D C 0.540 176.746 176.300 -0.158 0.000 1.187 137 D CA -0.631 53.323 54.000 -0.076 0.000 1.033 137 D CB -0.032 40.781 40.800 0.022 0.000 1.445 137 D HN -0.076 nan 8.370 nan 0.000 0.550 138 M N -0.094 119.419 119.600 -0.145 0.000 2.296 138 M HA 0.060 4.545 4.480 0.008 0.000 0.265 138 M C 1.896 178.009 176.300 -0.310 0.000 1.064 138 M CA 1.676 56.855 55.300 -0.202 0.000 1.109 138 M CB -0.248 32.253 32.600 -0.165 0.000 1.396 138 M HN 0.588 nan 8.290 nan 0.000 0.430 139 A N 0.297 122.900 122.820 -0.361 0.000 1.930 139 A HA 0.006 4.330 4.320 0.008 0.000 0.217 139 A C 2.348 179.679 177.584 -0.422 0.000 1.175 139 A CA 1.711 53.480 52.037 -0.446 0.000 0.627 139 A CB -0.814 17.810 19.000 -0.626 0.000 0.815 139 A HN 0.468 nan 8.150 nan 0.000 0.443 140 A N -0.565 121.873 122.820 -0.636 0.000 1.969 140 A HA 0.021 4.345 4.320 0.008 0.000 0.218 140 A C 1.936 179.220 177.584 -0.499 0.000 1.169 140 A CA 1.385 52.904 52.037 -0.864 0.000 0.635 140 A CB -0.439 18.028 19.000 -0.889 0.000 0.810 140 A HN 0.368 nan 8.150 nan 0.000 0.445 141 L N 0.158 121.157 121.223 -0.374 0.000 2.081 141 L HA -0.197 4.147 4.340 0.008 0.000 0.212 141 L C 2.372 179.075 176.870 -0.279 0.000 1.080 141 L CA 1.610 56.287 54.840 -0.272 0.000 0.754 141 L CB -1.150 40.776 42.059 -0.222 0.000 0.893 141 L HN 0.473 nan 8.230 nan 0.000 0.433 142 I N -1.463 118.884 120.570 -0.372 0.000 2.163 142 I HA -0.257 3.917 4.170 0.008 0.000 0.240 142 I C 2.310 178.242 176.117 -0.308 0.000 1.081 142 I CA 1.399 62.480 61.300 -0.365 0.000 1.353 142 I CB -0.991 36.613 38.000 -0.660 0.000 1.054 142 I HN 0.161 nan 8.210 nan 0.000 0.407 143 T N 1.170 115.486 114.554 -0.396 0.000 2.684 143 T HA -0.263 4.091 4.350 0.008 0.000 0.267 143 T C 1.894 176.085 174.700 -0.849 0.000 1.036 143 T CA 1.955 63.673 62.100 -0.636 0.000 1.148 143 T CB -0.331 68.116 68.868 -0.703 0.000 0.863 143 T HN 0.334 nan 8.240 nan 0.000 0.436 144 K N 0.328 120.342 120.400 -0.643 0.000 2.034 144 K HA -0.306 4.019 4.320 0.008 0.000 0.214 144 K C 2.262 178.716 176.600 -0.242 0.000 1.051 144 K CA 2.255 58.251 56.287 -0.485 0.000 0.931 144 K CB -0.332 32.040 32.500 -0.213 0.000 0.715 144 K HN 0.522 nan 8.250 nan 0.000 0.446 145 H N 0.392 119.330 119.070 -0.219 0.000 2.321 145 H HA -0.062 4.498 4.556 0.007 0.000 0.300 145 H C 2.049 177.339 175.328 -0.064 0.000 1.087 145 H CA 2.270 58.257 56.048 -0.102 0.000 1.319 145 H CB 0.007 29.701 29.762 -0.112 0.000 1.379 145 H HN 0.214 nan 8.280 nan 0.000 0.501 146 K N -0.672 119.633 120.400 -0.159 0.000 2.103 146 K HA -0.175 4.149 4.320 0.008 0.000 0.207 146 K C 1.490 178.124 176.600 0.057 0.000 1.048 146 K CA 1.639 57.867 56.287 -0.098 0.000 0.930 146 K CB -0.154 32.335 32.500 -0.018 0.000 0.716 146 K HN 0.378 nan 8.250 nan 0.000 0.444 147 W N 1.251 122.373 121.300 -0.297 0.000 2.523 147 W HA 0.050 4.714 4.660 0.007 0.000 0.278 147 W C 1.763 178.238 176.519 -0.074 0.000 1.236 147 W CA 0.294 57.471 57.345 -0.280 0.000 1.306 147 W CB -0.488 28.564 29.460 -0.680 0.000 1.101 147 W HN 0.189 nan 8.180 nan 0.000 0.577 148 E N -0.052 120.245 120.200 0.161 0.000 2.028 148 E HA -0.198 4.156 4.350 0.008 0.000 0.191 148 E C 1.371 177.999 176.600 0.047 0.000 0.988 148 E CA 0.842 57.360 56.400 0.198 0.000 0.799 148 E CB -0.477 29.319 29.700 0.160 0.000 0.755 148 E HN 0.101 nan 8.360 nan 0.000 0.447 149 Q N -0.099 119.620 119.800 -0.135 0.000 3.141 149 Q HA 0.134 4.479 4.340 0.008 0.000 0.304 149 Q C -0.200 175.749 176.000 -0.085 0.000 1.305 149 Q CA 0.133 55.837 55.803 -0.165 0.000 0.929 149 Q CB 0.128 28.618 28.738 -0.414 0.000 1.701 149 Q HN 0.241 nan 8.270 nan 0.000 0.483 150 A N -0.178 122.636 122.820 -0.010 0.000 2.452 150 A HA 0.319 4.643 4.320 0.008 0.000 0.147 150 A C 0.879 178.474 177.584 0.017 0.000 1.842 150 A CA 0.399 52.435 52.037 -0.001 0.000 1.336 150 A CB -0.083 18.916 19.000 -0.001 0.000 1.524 150 A HN 0.751 nan 8.150 nan 0.000 0.369 151 G N 0.253 109.091 108.800 0.063 0.000 2.248 151 G HA2 -0.189 3.775 3.960 0.008 0.000 0.252 151 G HA3 -0.189 3.775 3.960 0.008 0.000 0.252 151 G C 0.372 175.324 174.900 0.087 0.000 1.085 151 G CA 0.709 45.854 45.100 0.075 0.000 0.845 151 G HN 0.304 nan 8.290 nan 0.000 0.494 152 E N 0.149 120.447 120.200 0.163 0.000 2.051 152 E HA 0.103 4.457 4.350 0.008 0.000 0.189 152 E C 2.862 179.651 176.600 0.316 0.000 0.979 152 E CA 1.389 57.884 56.400 0.160 0.000 0.803 152 E CB -0.559 29.175 29.700 0.056 0.000 0.761 152 E HN 0.899 nan 8.360 nan 0.000 0.451 153 A N 1.204 124.291 122.820 0.446 0.000 1.986 153 A HA -0.226 4.099 4.320 0.008 0.000 0.220 153 A C 1.972 179.567 177.584 0.019 0.000 1.171 153 A CA 1.905 53.974 52.037 0.054 0.000 0.640 153 A CB -0.407 18.452 19.000 -0.234 0.000 0.811 153 A HN 0.129 nan 8.150 nan 0.000 0.451 154 E N -0.704 119.528 120.200 0.053 0.000 2.107 154 E HA -0.097 4.258 4.350 0.008 0.000 0.191 154 E C 2.141 178.767 176.600 0.042 0.000 0.982 154 E CA 1.260 57.679 56.400 0.032 0.000 0.809 154 E CB -0.245 29.474 29.700 0.032 0.000 0.756 154 E HN 0.682 nan 8.360 nan 0.000 0.459 155 R N 0.247 120.776 120.500 0.048 0.000 2.090 155 R HA -0.053 4.292 4.340 0.008 0.000 0.228 155 R C 2.061 178.404 176.300 0.073 0.000 1.110 155 R CA 0.736 56.861 56.100 0.041 0.000 0.973 155 R CB -0.174 30.126 30.300 0.000 0.000 0.869 155 R HN 0.211 nan 8.270 nan 0.000 0.440 156 L N 1.239 122.513 121.223 0.086 0.000 2.072 156 L HA -0.050 4.295 4.340 0.008 0.000 0.205 156 L C 2.420 179.390 176.870 0.166 0.000 1.079 156 L CA 1.708 56.630 54.840 0.136 0.000 0.752 156 L CB -0.602 41.562 42.059 0.175 0.000 0.906 156 L HN 0.112 nan 8.230 nan 0.000 0.436 157 R N -0.450 120.100 120.500 0.084 0.000 2.096 157 R HA -0.132 4.212 4.340 0.008 0.000 0.235 157 R C 2.105 178.445 176.300 0.067 0.000 1.127 157 R CA 1.307 57.438 56.100 0.053 0.000 0.968 157 R CB -0.338 29.964 30.300 0.004 0.000 0.861 157 R HN 0.497 nan 8.270 nan 0.000 0.440 158 A N 0.006 122.874 122.820 0.080 0.000 1.972 158 A HA -0.215 4.109 4.320 0.008 0.000 0.219 158 A C 1.934 179.584 177.584 0.111 0.000 1.169 158 A CA 1.315 53.398 52.037 0.076 0.000 0.635 158 A CB -0.664 18.378 19.000 0.071 0.000 0.810 158 A HN 0.672 nan 8.150 nan 0.000 0.446 159 Y N 0.067 120.382 120.300 0.025 0.000 2.269 159 Y HA 0.054 4.609 4.550 0.008 0.000 0.294 159 Y C 1.808 177.738 175.900 0.050 0.000 1.120 159 Y CA 1.285 59.408 58.100 0.037 0.000 1.159 159 Y CB -0.218 38.258 38.460 0.026 0.000 1.024 159 Y HN 0.157 nan 8.280 nan 0.000 0.532 160 L N 0.298 121.518 121.223 -0.005 0.000 2.046 160 L HA -0.181 4.164 4.340 0.008 0.000 0.208 160 L C 2.093 178.889 176.870 -0.124 0.000 1.077 160 L CA 1.869 56.639 54.840 -0.116 0.000 0.747 160 L CB -0.436 41.640 42.059 0.030 0.000 0.896 160 L HN 0.314 nan 8.230 nan 0.000 0.432 161 E N -0.752 119.414 120.200 -0.056 0.000 2.318 161 E HA -0.011 4.343 4.350 0.008 0.000 0.193 161 E C 1.900 178.475 176.600 -0.043 0.000 0.998 161 E CA 0.559 56.936 56.400 -0.039 0.000 0.859 161 E CB 0.204 29.897 29.700 -0.012 0.000 0.812 161 E HN 0.517 nan 8.360 nan 0.000 0.492 162 G N 0.667 109.439 108.800 -0.047 0.000 2.728 162 G HA2 -0.106 3.858 3.960 0.008 0.000 0.223 162 G HA3 -0.106 3.858 3.960 0.008 0.000 0.223 162 G C 1.521 176.411 174.900 -0.017 0.000 1.379 162 G CA 0.516 45.605 45.100 -0.017 0.000 0.870 162 G HN 0.058 nan 8.290 nan 0.000 0.591 163 T N 0.702 115.240 114.554 -0.026 0.000 2.607 163 T HA -0.260 4.095 4.350 0.008 0.000 0.267 163 T C 2.309 177.005 174.700 -0.008 0.000 1.049 163 T CA 1.518 63.649 62.100 0.053 0.000 1.162 163 T CB -0.823 68.057 68.868 0.021 0.000 0.863 163 T HN 0.335 nan 8.240 nan 0.000 0.424 164 c N 1.801 120.206 118.600 -0.325 0.000 2.359 164 c HA -0.149 4.426 4.570 0.008 0.000 0.279 164 c C 2.965 177.042 174.090 -0.022 0.000 1.191 164 c CA 1.659 57.871 56.329 -0.194 0.000 1.764 164 c CB -1.345 40.981 42.510 -0.307 0.000 2.026 164 c HN 0.563 nan 8.230 nan 0.000 0.442 165 V N -0.379 119.508 119.914 -0.045 0.000 2.490 165 V HA -0.169 3.956 4.120 0.008 0.000 0.250 165 V C 2.289 178.362 176.094 -0.035 0.000 1.061 165 V CA 2.540 64.827 62.300 -0.022 0.000 1.064 165 V CB -1.145 30.663 31.823 -0.026 0.000 0.670 165 V HN 0.761 nan 8.190 nan 0.000 0.461 166 E N -0.160 120.021 120.200 -0.030 0.000 2.007 166 E HA -0.232 4.123 4.350 0.008 0.000 0.194 166 E C 1.867 178.354 176.600 -0.188 0.000 0.999 166 E CA 1.985 58.324 56.400 -0.102 0.000 0.811 166 E CB -0.300 29.352 29.700 -0.080 0.000 0.762 166 E HN 0.749 nan 8.360 nan 0.000 0.450 167 W N 1.128 122.302 121.300 -0.211 0.000 2.525 167 W HA -0.007 4.658 4.660 0.007 0.000 0.259 167 W C 2.157 178.293 176.519 -0.638 0.000 1.253 167 W CA 0.216 57.297 57.345 -0.441 0.000 1.262 167 W CB -0.185 29.067 29.460 -0.347 0.000 1.122 167 W HN 0.223 nan 8.180 nan 0.000 0.607 168 L N 0.298 121.464 121.223 -0.096 0.000 2.046 168 L HA -0.245 4.099 4.340 0.008 0.000 0.208 168 L C 2.539 179.341 176.870 -0.113 0.000 1.077 168 L CA 1.355 56.173 54.840 -0.036 0.000 0.747 168 L CB -0.244 41.831 42.059 0.025 0.000 0.896 168 L HN -0.165 nan 8.230 nan 0.000 0.432 169 R N -0.097 120.314 120.500 -0.148 0.000 2.073 169 R HA -0.192 4.152 4.340 0.008 0.000 0.234 169 R C 2.121 178.308 176.300 -0.190 0.000 1.134 169 R CA 1.547 57.552 56.100 -0.158 0.000 0.952 169 R CB -1.118 29.090 30.300 -0.152 0.000 0.850 169 R HN 0.321 nan 8.270 nan 0.000 0.433 170 R N 0.281 120.608 120.500 -0.289 0.000 2.122 170 R HA -0.221 4.123 4.340 0.008 0.000 0.236 170 R C 2.075 178.337 176.300 -0.064 0.000 1.129 170 R CA 1.981 57.911 56.100 -0.283 0.000 0.925 170 R CB -0.850 29.146 30.300 -0.508 0.000 0.850 170 R HN 0.232 nan 8.270 nan 0.000 0.431 171 Y N 0.128 120.500 120.300 0.119 0.000 2.114 171 Y HA -0.135 4.420 4.550 0.007 0.000 0.284 171 Y C 2.148 178.029 175.900 -0.031 0.000 1.143 171 Y CA 0.809 59.048 58.100 0.232 0.000 1.135 171 Y CB -1.137 37.466 38.460 0.238 0.000 0.980 171 Y HN 0.090 nan 8.280 nan 0.000 0.499 172 L N 0.326 121.541 121.223 -0.013 0.000 2.129 172 L HA -0.229 4.116 4.340 0.008 0.000 0.212 172 L C 2.058 178.778 176.870 -0.249 0.000 1.087 172 L CA 1.671 56.374 54.840 -0.228 0.000 0.757 172 L CB -0.707 41.198 42.059 -0.256 0.000 0.896 172 L HN 0.049 nan 8.230 nan 0.000 0.434 173 K N 0.192 120.500 120.400 -0.153 0.000 2.002 173 K HA -0.090 4.234 4.320 0.008 0.000 0.209 173 K C 1.491 178.014 176.600 -0.128 0.000 1.048 173 K CA 1.778 57.987 56.287 -0.129 0.000 0.930 173 K CB -0.917 31.529 32.500 -0.091 0.000 0.714 173 K HN 0.657 nan 8.250 nan 0.000 0.438 174 N N -1.180 117.475 118.700 -0.074 0.000 2.268 174 N HA 0.110 4.854 4.740 0.008 0.000 0.204 174 N C 0.941 176.296 175.510 -0.258 0.000 1.124 174 N CA 0.472 53.501 53.050 -0.035 0.000 0.838 174 N CB 0.556 39.132 38.487 0.149 0.000 0.994 174 N HN 0.129 nan 8.380 nan 0.000 0.489 175 G N -0.507 107.854 108.800 -0.732 0.000 2.989 175 G HA2 -0.037 3.927 3.960 0.008 0.000 0.221 175 G HA3 -0.037 3.927 3.960 0.008 0.000 0.221 175 G C 0.873 175.176 174.900 -0.996 0.000 1.050 175 G CA -0.343 43.688 45.100 -1.782 0.000 0.913 175 G HN 0.293 nan 8.290 nan 0.000 0.587 176 N N 1.283 119.644 118.700 -0.566 0.000 2.043 176 N HA -0.154 4.590 4.740 0.008 0.000 0.193 176 N C 2.508 177.883 175.510 -0.225 0.000 1.037 176 N CA 1.531 54.373 53.050 -0.347 0.000 0.851 176 N CB -0.060 38.258 38.487 -0.281 0.000 1.027 176 N HN 0.193 nan 8.380 nan 0.000 0.422 177 A N 0.308 123.010 122.820 -0.197 0.000 1.859 177 A HA -0.215 4.110 4.320 0.008 0.000 0.217 177 A C 2.361 179.898 177.584 -0.079 0.000 1.198 177 A CA 2.616 54.590 52.037 -0.105 0.000 0.629 177 A CB -1.661 17.289 19.000 -0.084 0.000 0.830 177 A HN 0.550 nan 8.150 nan 0.000 0.446 178 T N -1.098 113.376 114.554 -0.133 0.000 2.929 178 T HA -0.037 4.317 4.350 0.008 0.000 0.271 178 T C 1.618 176.325 174.700 0.012 0.000 1.085 178 T CA 1.539 63.606 62.100 -0.054 0.000 1.125 178 T CB -0.481 68.365 68.868 -0.037 0.000 0.874 178 T HN 0.336 nan 8.240 nan 0.000 0.494 179 L N -0.091 121.113 121.223 -0.032 0.000 2.270 179 L HA 0.266 4.610 4.340 0.008 0.000 0.210 179 L C 2.228 179.211 176.870 0.188 0.000 1.104 179 L CA 0.575 55.483 54.840 0.113 0.000 0.804 179 L CB -0.160 41.913 42.059 0.023 0.000 0.937 179 L HN 0.264 nan 8.230 nan 0.000 0.450 180 L N 0.044 121.328 121.223 0.101 0.000 2.599 180 L HA 0.013 4.358 4.340 0.008 0.000 0.230 180 L C 1.450 178.415 176.870 0.159 0.000 1.141 180 L CA -0.120 54.787 54.840 0.113 0.000 0.877 180 L CB -0.540 41.553 42.059 0.057 0.000 1.009 180 L HN 0.294 nan 8.230 nan 0.000 0.447 181 R N 1.925 122.542 120.500 0.195 0.000 2.756 181 R HA 0.084 4.428 4.340 0.008 0.000 0.264 181 R C -0.603 175.903 176.300 0.344 0.000 1.026 181 R CA 0.641 56.860 56.100 0.198 0.000 1.121 181 R CB 0.450 30.817 30.300 0.112 0.000 0.999 181 R HN 0.066 nan 8.270 nan 0.000 0.449 182 T N -0.116 114.607 114.554 0.282 0.000 2.952 182 T HA 0.312 4.666 4.350 0.008 0.000 0.305 182 T C -1.214 173.664 174.700 0.296 0.000 1.064 182 T CA -1.083 61.228 62.100 0.352 0.000 1.008 182 T CB 1.894 70.918 68.868 0.261 0.000 1.078 182 T HN 0.593 nan 8.240 nan 0.000 0.459 183 D N 2.999 123.617 120.400 0.364 0.000 2.462 183 D HA 0.298 4.943 4.640 0.008 0.000 0.245 183 D C 0.280 176.698 176.300 0.196 0.000 1.122 183 D CA -0.322 53.825 54.000 0.244 0.000 0.864 183 D CB 1.862 42.801 40.800 0.231 0.000 1.098 183 D HN 0.803 nan 8.370 nan 0.000 0.541 184 S N 2.573 118.350 115.700 0.127 0.000 2.558 184 S HA 0.152 4.627 4.470 0.008 0.000 0.291 184 S C -2.373 172.236 174.600 0.016 0.000 1.306 184 S CA -0.921 57.302 58.200 0.038 0.000 1.056 184 S CB 0.472 63.708 63.200 0.060 0.000 0.836 184 S HN 0.172 nan 8.310 nan 0.000 0.504 185 P HA 0.248 nan 4.420 nan 0.000 0.271 185 P C -0.779 176.588 177.300 0.112 0.000 1.216 185 P CA -0.389 62.758 63.100 0.079 0.000 0.776 185 P CB 0.288 31.948 31.700 -0.066 0.000 0.881 186 K N 2.040 122.547 120.400 0.179 0.000 2.291 186 K HA 0.529 4.853 4.320 0.008 0.000 0.242 186 K C 0.264 177.015 176.600 0.252 0.000 1.098 186 K CA -0.527 55.859 56.287 0.166 0.000 1.036 186 K CB 0.111 32.695 32.500 0.140 0.000 1.655 186 K HN 0.437 nan 8.250 nan 0.000 0.432 187 A N 2.647 125.595 122.820 0.214 0.000 2.272 187 A HA 0.684 5.008 4.320 0.008 0.000 0.275 187 A C -0.067 177.733 177.584 0.360 0.000 1.096 187 A CA -0.104 52.081 52.037 0.247 0.000 0.822 187 A CB 0.361 19.429 19.000 0.113 0.000 1.088 187 A HN 0.879 nan 8.150 nan 0.000 0.495 188 H N -2.485 116.714 119.070 0.215 0.000 2.929 188 H HA 0.366 4.927 4.556 0.007 0.000 0.268 188 H C -1.622 173.926 175.328 0.367 0.000 1.333 188 H CA -0.157 56.030 56.048 0.231 0.000 1.422 188 H CB -0.187 29.681 29.762 0.175 0.000 1.897 188 H HN 1.294 nan 8.280 nan 0.000 0.491 189 V N 0.410 120.583 119.914 0.432 0.000 2.713 189 V HA 0.852 4.976 4.120 0.008 0.000 0.307 189 V C 0.162 176.582 176.094 0.544 0.000 1.052 189 V CA 0.158 62.744 62.300 0.476 0.000 0.967 189 V CB 1.337 33.506 31.823 0.577 0.000 1.019 189 V HN 1.121 nan 8.190 nan 0.000 0.459 190 T N 0.486 115.226 114.554 0.309 0.000 2.887 190 T HA 0.472 4.827 4.350 0.008 0.000 0.288 190 T C -0.664 173.700 174.700 -0.561 0.000 1.021 190 T CA -0.441 61.674 62.100 0.024 0.000 1.000 190 T CB 1.485 70.503 68.868 0.251 0.000 1.034 190 T HN 1.002 nan 8.240 nan 0.000 0.467 191 H N 1.835 120.233 119.070 -1.120 0.000 2.488 191 H HA 0.340 4.901 4.556 0.007 0.000 0.322 191 H C -0.815 173.904 175.328 -1.015 0.000 1.078 191 H CA -0.309 55.015 56.048 -1.207 0.000 1.260 191 H CB 0.598 29.510 29.762 -1.417 0.000 1.425 191 H HN 0.682 nan 8.280 nan 0.000 0.471 192 H N 2.975 121.818 119.070 -0.378 0.000 2.744 192 H HA 0.146 4.706 4.556 0.007 0.000 0.339 192 H C -0.121 175.130 175.328 -0.129 0.000 1.004 192 H CA -0.654 55.301 56.048 -0.155 0.000 1.257 192 H CB 1.561 31.209 29.762 -0.191 0.000 1.552 192 H HN 0.511 nan 8.280 nan 0.000 0.522 193 S N 3.395 119.154 115.700 0.098 0.000 2.562 193 S HA 0.266 4.740 4.470 0.008 0.000 0.281 193 S C 0.597 175.203 174.600 0.009 0.000 1.333 193 S CA -0.314 57.922 58.200 0.060 0.000 1.052 193 S CB 0.503 63.740 63.200 0.062 0.000 0.884 193 S HN 0.391 nan 8.310 nan 0.000 0.506 194 R N 1.482 121.972 120.500 -0.016 0.000 2.774 194 R HA 0.478 4.823 4.340 0.008 0.000 0.272 194 R C -3.038 173.248 176.300 -0.024 0.000 1.000 194 R CA -2.249 53.832 56.100 -0.033 0.000 0.906 194 R CB 0.474 30.733 30.300 -0.067 0.000 1.227 194 R HN 0.346 nan 8.270 nan 0.000 0.468 195 P HA 0.107 nan 4.420 nan 0.000 0.269 195 P C -0.754 176.534 177.300 -0.020 0.000 1.215 195 P CA 0.123 63.212 63.100 -0.017 0.000 0.780 195 P CB 0.377 32.067 31.700 -0.017 0.000 0.898 196 E N 0.566 120.758 120.200 -0.013 0.000 2.442 196 E HA -0.237 4.118 4.350 0.008 0.000 0.256 196 E C -0.520 176.071 176.600 -0.015 0.000 1.095 196 E CA 0.296 56.688 56.400 -0.013 0.000 0.747 196 E CB -1.706 27.984 29.700 -0.017 0.000 1.310 196 E HN 0.558 nan 8.360 nan 0.000 0.396 197 D N -1.134 119.260 120.400 -0.009 0.000 2.772 197 D HA -0.185 4.459 4.640 0.008 0.000 0.233 197 D C 0.406 176.694 176.300 -0.019 0.000 1.143 197 D CA 1.478 55.474 54.000 -0.005 0.000 0.700 197 D CB -0.099 40.702 40.800 0.000 0.000 1.076 197 D HN 0.263 nan 8.370 nan 0.000 0.430 198 K N -0.878 119.499 120.400 -0.038 0.000 2.359 198 K HA 0.807 5.131 4.320 0.008 0.000 0.261 198 K C 0.221 176.760 176.600 -0.101 0.000 1.050 198 K CA -0.809 55.435 56.287 -0.073 0.000 1.053 198 K CB 1.333 33.781 32.500 -0.087 0.000 1.492 198 K HN -0.055 nan 8.250 nan 0.000 0.640 199 V N 0.089 119.898 119.914 -0.175 0.000 2.901 199 V HA 0.087 4.211 4.120 0.008 0.000 0.257 199 V C -1.292 174.593 176.094 -0.349 0.000 1.709 199 V CA -0.848 61.294 62.300 -0.263 0.000 0.926 199 V CB 1.908 33.537 31.823 -0.324 0.000 1.291 199 V HN 0.841 nan 8.190 nan 0.000 0.460 200 T N 5.990 120.342 114.554 -0.338 0.000 2.779 200 T HA 0.754 5.108 4.350 0.008 0.000 0.280 200 T C -0.858 173.618 174.700 -0.375 0.000 0.987 200 T CA -0.288 61.609 62.100 -0.337 0.000 0.966 200 T CB 0.428 69.156 68.868 -0.234 0.000 0.933 200 T HN 0.467 nan 8.240 nan 0.000 0.442 201 L N 5.272 126.210 121.223 -0.476 0.000 2.282 201 L HA 0.599 4.944 4.340 0.008 0.000 0.288 201 L C 0.580 177.358 176.870 -0.153 0.000 1.033 201 L CA -0.836 53.767 54.840 -0.395 0.000 0.807 201 L CB 1.420 43.130 42.059 -0.582 0.000 1.209 201 L HN 0.444 nan 8.230 nan 0.000 0.423 202 R N 2.467 122.984 120.500 0.027 0.000 2.265 202 R HA 0.321 4.666 4.340 0.008 0.000 0.328 202 R C -1.028 175.357 176.300 0.143 0.000 0.969 202 R CA -0.484 55.599 56.100 -0.027 0.000 0.832 202 R CB 1.339 31.394 30.300 -0.409 0.000 1.139 202 R HN 0.686 nan 8.270 nan 0.000 0.457 203 c N 6.988 125.770 118.600 0.303 0.000 2.322 203 c HA 0.339 4.913 4.570 0.008 0.000 0.343 203 c C -0.180 173.916 174.090 0.010 0.000 1.190 203 c CA -0.825 55.589 56.329 0.141 0.000 1.704 203 c CB -1.086 41.348 42.510 -0.127 0.000 2.293 203 c HN 0.801 nan 8.230 nan 0.000 0.523 204 W N 3.723 124.997 121.300 -0.044 0.000 2.213 204 W HA 0.563 5.227 4.660 0.007 0.000 0.356 204 W C 0.242 176.790 176.519 0.049 0.000 1.273 204 W CA -0.102 57.228 57.345 -0.024 0.000 1.391 204 W CB 0.790 30.019 29.460 -0.385 0.000 1.187 204 W HN 0.794 nan 8.180 nan 0.000 0.649 205 A N 2.131 125.239 122.820 0.481 0.000 2.475 205 A HA 0.547 4.871 4.320 0.008 0.000 0.300 205 A C -1.544 176.382 177.584 0.570 0.000 1.089 205 A CA -0.629 51.656 52.037 0.415 0.000 0.948 205 A CB -0.486 18.678 19.000 0.273 0.000 1.508 205 A HN 0.535 nan 8.150 nan 0.000 0.385 206 L N 0.676 122.168 121.223 0.448 0.000 2.286 206 L HA 0.876 5.221 4.340 0.008 0.000 0.265 206 L C 1.389 178.381 176.870 0.203 0.000 1.012 206 L CA -0.322 54.702 54.840 0.307 0.000 0.818 206 L CB 1.548 43.755 42.059 0.245 0.000 1.337 206 L HN 1.422 nan 8.230 nan 0.000 0.438 207 G N 0.974 109.791 108.800 0.028 0.000 2.341 207 G HA2 -0.288 3.676 3.960 0.008 0.000 0.292 207 G HA3 -0.288 3.676 3.960 0.008 0.000 0.292 207 G C -0.362 174.587 174.900 0.081 0.000 1.021 207 G CA 0.714 45.818 45.100 0.007 0.000 0.905 207 G HN 0.537 nan 8.290 nan 0.000 0.508 208 F N -1.641 118.394 119.950 0.143 0.000 2.483 208 F HA 0.881 5.414 4.527 0.009 0.000 0.329 208 F C -0.376 175.658 175.800 0.390 0.000 1.064 208 F CA -3.263 54.801 58.000 0.106 0.000 0.986 208 F CB 1.351 40.237 39.000 -0.190 0.000 1.218 208 F HN 0.171 nan 8.300 nan 0.000 0.484 209 Y N 2.709 123.357 120.300 0.579 0.000 2.482 209 Y HA 0.531 5.085 4.550 0.008 0.000 0.334 209 Y C -2.973 173.257 175.900 0.551 0.000 1.091 209 Y CA -2.433 56.007 58.100 0.566 0.000 1.027 209 Y CB 2.419 41.093 38.460 0.357 0.000 1.306 209 Y HN 0.549 nan 8.280 nan 0.000 0.446 210 P HA 0.195 nan 4.420 nan 0.000 0.275 210 P C 0.005 177.295 177.300 -0.017 0.000 1.266 210 P CA 0.381 63.057 63.100 -0.706 0.000 0.793 210 P CB 1.024 32.296 31.700 -0.713 0.000 1.074 211 A N 0.056 122.666 122.820 -0.350 0.000 2.032 211 A HA -0.137 4.188 4.320 0.008 0.000 0.221 211 A C 0.763 178.336 177.584 -0.018 0.000 1.165 211 A CA 1.261 53.048 52.037 -0.416 0.000 0.645 211 A CB -1.250 17.014 19.000 -1.227 0.000 0.807 211 A HN 0.539 nan 8.150 nan 0.000 0.453 212 D N -0.467 119.856 120.400 -0.128 0.000 2.458 212 D HA 0.414 5.059 4.640 0.008 0.000 0.243 212 D C -0.288 175.937 176.300 -0.125 0.000 1.146 212 D CA 0.766 54.689 54.000 -0.129 0.000 0.877 212 D CB 1.166 41.862 40.800 -0.173 0.000 1.176 212 D HN 0.418 nan 8.370 nan 0.000 0.461 213 I N -0.002 120.500 120.570 -0.113 0.000 2.890 213 I HA 0.115 4.290 4.170 0.008 0.000 0.301 213 I C -1.621 174.454 176.117 -0.069 0.000 1.579 213 I CA -0.309 60.914 61.300 -0.128 0.000 0.959 213 I CB 2.402 40.174 38.000 -0.381 0.000 1.368 213 I HN 0.195 nan 8.210 nan 0.000 0.536 214 T N 6.035 120.590 114.554 0.001 0.000 3.011 214 T HA 0.580 4.934 4.350 0.008 0.000 0.303 214 T C -1.130 173.658 174.700 0.147 0.000 0.997 214 T CA -0.383 61.753 62.100 0.059 0.000 1.007 214 T CB 1.346 70.236 68.868 0.037 0.000 1.017 214 T HN 0.314 nan 8.240 nan 0.000 0.443 215 L N 2.918 124.181 121.223 0.067 0.000 2.349 215 L HA 0.728 5.073 4.340 0.008 0.000 0.278 215 L C -0.097 176.796 176.870 0.037 0.000 0.996 215 L CA -0.625 54.227 54.840 0.021 0.000 0.825 215 L CB 1.987 44.022 42.059 -0.040 0.000 1.243 215 L HN 0.572 nan 8.230 nan 0.000 0.412 216 T N 0.490 115.068 114.554 0.040 0.000 2.921 216 T HA 0.370 4.724 4.350 0.008 0.000 0.297 216 T C -1.106 173.603 174.700 0.016 0.000 1.013 216 T CA -0.552 61.593 62.100 0.074 0.000 0.990 216 T CB 0.997 69.951 68.868 0.143 0.000 1.023 216 T HN 0.300 nan 8.240 nan 0.000 0.447 217 W N 2.163 123.536 121.300 0.123 0.000 2.316 217 W HA 0.564 5.229 4.660 0.007 0.000 0.321 217 W C 0.556 177.151 176.519 0.127 0.000 1.203 217 W CA -0.368 57.069 57.345 0.154 0.000 1.214 217 W CB 0.917 30.462 29.460 0.142 0.000 1.169 217 W HN 0.469 nan 8.180 nan 0.000 0.561 218 Q N 1.992 122.072 119.800 0.467 0.000 2.421 218 Q HA 0.626 4.971 4.340 0.008 0.000 0.280 218 Q C -1.812 174.345 176.000 0.262 0.000 1.085 218 Q CA -1.372 54.587 55.803 0.262 0.000 0.807 218 Q CB 2.813 31.597 28.738 0.076 0.000 1.405 218 Q HN 0.324 nan 8.270 nan 0.000 0.419 219 L N 2.272 123.562 121.223 0.113 0.000 2.441 219 L HA 0.381 4.726 4.340 0.008 0.000 0.270 219 L C -0.282 176.578 176.870 -0.016 0.000 0.973 219 L CA 0.261 55.070 54.840 -0.051 0.000 0.842 219 L CB 1.394 43.364 42.059 -0.149 0.000 1.239 219 L HN 0.878 nan 8.230 nan 0.000 0.406 220 N N 4.096 122.794 118.700 -0.003 0.000 2.721 220 N HA -0.229 4.515 4.740 0.008 0.000 0.249 220 N C 0.884 176.413 175.510 0.030 0.000 1.072 220 N CA 0.879 53.941 53.050 0.021 0.000 0.710 220 N CB -0.471 38.018 38.487 0.003 0.000 0.993 220 N HN 1.382 nan 8.380 nan 0.000 0.547 221 G N -0.221 108.605 108.800 0.044 0.000 2.141 221 G HA2 -0.301 3.663 3.960 0.008 0.000 0.242 221 G HA3 -0.301 3.663 3.960 0.008 0.000 0.242 221 G C -0.379 174.531 174.900 0.016 0.000 0.982 221 G CA 0.536 45.656 45.100 0.034 0.000 0.662 221 G HN 0.671 nan 8.290 nan 0.000 0.527 222 E N 0.741 120.956 120.200 0.024 0.000 2.145 222 E HA 0.421 4.776 4.350 0.008 0.000 0.270 222 E C -0.120 176.507 176.600 0.045 0.000 0.906 222 E CA -0.624 55.791 56.400 0.025 0.000 0.761 222 E CB 0.669 30.385 29.700 0.027 0.000 1.116 222 E HN 0.430 nan 8.360 nan 0.000 0.408 223 E N 4.250 124.467 120.200 0.028 0.000 2.299 223 E HA 0.058 4.412 4.350 0.008 0.000 0.272 223 E C -0.130 176.519 176.600 0.082 0.000 1.043 223 E CA 0.017 56.447 56.400 0.050 0.000 0.895 223 E CB 0.735 30.444 29.700 0.014 0.000 1.011 223 E HN 0.505 nan 8.360 nan 0.000 0.432 224 L N 5.794 127.101 121.223 0.139 0.000 2.727 224 L HA 0.125 4.470 4.340 0.008 0.000 0.237 224 L C 1.306 178.238 176.870 0.103 0.000 1.370 224 L CA -0.191 54.724 54.840 0.126 0.000 1.248 224 L CB -0.578 41.581 42.059 0.166 0.000 1.556 224 L HN 0.675 nan 8.230 nan 0.000 0.420 225 I N -0.324 120.289 120.570 0.071 0.000 2.181 225 I HA -0.382 3.793 4.170 0.008 0.000 0.247 225 I C 2.453 178.595 176.117 0.042 0.000 1.081 225 I CA 1.746 63.076 61.300 0.051 0.000 1.340 225 I CB -0.170 37.845 38.000 0.025 0.000 1.036 225 I HN 0.610 nan 8.210 nan 0.000 0.417 226 Q N -0.043 119.778 119.800 0.035 0.000 2.297 226 Q HA -0.115 4.230 4.340 0.008 0.000 0.203 226 Q C 1.440 177.454 176.000 0.023 0.000 0.931 226 Q CA 0.580 56.398 55.803 0.024 0.000 0.885 226 Q CB 0.357 29.105 28.738 0.015 0.000 0.991 226 Q HN 0.327 nan 8.270 nan 0.000 0.498 227 D N -0.134 120.284 120.400 0.030 0.000 2.347 227 D HA -0.001 4.644 4.640 0.008 0.000 0.215 227 D C 0.268 176.575 176.300 0.011 0.000 0.976 227 D CA 0.514 54.522 54.000 0.014 0.000 0.884 227 D CB 0.193 41.004 40.800 0.017 0.000 0.915 227 D HN 0.275 nan 8.370 nan 0.000 0.526 228 M N 0.176 119.805 119.600 0.050 0.000 2.202 228 M HA 0.099 4.583 4.480 0.008 0.000 0.316 228 M C 0.095 176.436 176.300 0.067 0.000 1.138 228 M CA 0.426 55.776 55.300 0.084 0.000 1.151 228 M CB 1.010 33.697 32.600 0.146 0.000 1.422 228 M HN -0.240 nan 8.290 nan 0.000 0.471 229 E N 3.149 123.413 120.200 0.107 0.000 2.448 229 E HA 0.337 4.691 4.350 0.008 0.000 0.288 229 E C -2.046 174.619 176.600 0.110 0.000 0.936 229 E CA -0.497 55.959 56.400 0.095 0.000 0.809 229 E CB 0.916 30.685 29.700 0.116 0.000 1.408 229 E HN 0.458 nan 8.360 nan 0.000 0.393 230 L N 1.530 122.715 121.223 -0.064 0.000 2.271 230 L HA 0.770 5.115 4.340 0.008 0.000 0.265 230 L C -0.212 176.347 176.870 -0.518 0.000 1.013 230 L CA -1.126 53.542 54.840 -0.287 0.000 0.820 230 L CB 0.125 42.101 42.059 -0.139 0.000 1.352 230 L HN 0.126 nan 8.230 nan 0.000 0.443 231 V N -2.736 116.703 119.914 -0.792 0.000 2.975 231 V HA 0.667 4.792 4.120 0.008 0.000 0.318 231 V C 0.011 175.897 176.094 -0.346 0.000 1.077 231 V CA -0.767 61.133 62.300 -0.667 0.000 1.000 231 V CB 1.385 32.574 31.823 -1.056 0.000 1.066 231 V HN 0.979 nan 8.190 nan 0.000 0.452 232 E N 0.984 121.049 120.200 -0.225 0.000 2.360 232 E HA 0.195 4.550 4.350 0.008 0.000 0.269 232 E C -0.143 176.422 176.600 -0.058 0.000 1.022 232 E CA -0.258 56.077 56.400 -0.109 0.000 0.887 232 E CB 0.692 30.353 29.700 -0.065 0.000 0.990 232 E HN 0.848 nan 8.360 nan 0.000 0.426 233 T N 6.089 120.646 114.554 0.005 0.000 2.765 233 T HA 0.026 4.380 4.350 0.008 0.000 0.284 233 T C -0.022 174.769 174.700 0.152 0.000 0.946 233 T CA 0.096 62.263 62.100 0.112 0.000 1.185 233 T CB -0.277 68.674 68.868 0.138 0.000 0.887 233 T HN 0.416 nan 8.240 nan 0.000 0.532 234 R N 3.483 124.084 120.500 0.169 0.000 2.532 234 R HA 0.537 4.881 4.340 0.008 0.000 0.295 234 R C -3.148 173.276 176.300 0.205 0.000 0.968 234 R CA -2.540 53.663 56.100 0.172 0.000 0.916 234 R CB 0.614 30.973 30.300 0.098 0.000 1.124 234 R HN 0.198 nan 8.270 nan 0.000 0.463 235 P HA 0.058 nan 4.420 nan 0.000 0.271 235 P C -0.041 177.160 177.300 -0.165 0.000 1.216 235 P CA -0.020 62.975 63.100 -0.176 0.000 0.771 235 P CB 1.309 32.925 31.700 -0.140 0.000 0.864 236 A N 3.304 125.962 122.820 -0.270 0.000 2.016 236 A HA 0.277 4.602 4.320 0.008 0.000 0.217 236 A C 1.666 179.172 177.584 -0.130 0.000 1.162 236 A CA 1.438 53.386 52.037 -0.149 0.000 0.662 236 A CB -1.237 17.667 19.000 -0.160 0.000 0.812 236 A HN 0.686 nan 8.150 nan 0.000 0.450 237 G N -1.573 107.113 108.800 -0.189 0.000 2.179 237 G HA2 -0.181 3.783 3.960 0.008 0.000 0.220 237 G HA3 -0.181 3.783 3.960 0.008 0.000 0.220 237 G C 0.142 174.963 174.900 -0.130 0.000 0.990 237 G CA 0.495 45.514 45.100 -0.135 0.000 0.646 237 G HN 0.440 nan 8.290 nan 0.000 0.517 238 D N 0.004 120.309 120.400 -0.158 0.000 2.788 238 D HA 0.471 5.115 4.640 0.008 0.000 0.289 238 D C 1.690 177.899 176.300 -0.151 0.000 1.340 238 D CA 0.714 54.639 54.000 -0.125 0.000 0.831 238 D CB -0.412 40.332 40.800 -0.093 0.000 1.103 238 D HN 1.214 nan 8.370 nan 0.000 0.476 239 G N 0.414 109.093 108.800 -0.201 0.000 2.396 239 G HA2 -0.340 3.625 3.960 0.008 0.000 0.242 239 G HA3 -0.340 3.625 3.960 0.008 0.000 0.242 239 G C 0.824 175.578 174.900 -0.243 0.000 1.069 239 G CA 0.905 45.889 45.100 -0.192 0.000 0.633 239 G HN 0.559 nan 8.290 nan 0.000 0.517 240 T N -0.995 113.403 114.554 -0.261 0.000 2.788 240 T HA 0.692 5.046 4.350 0.008 0.000 0.280 240 T C -0.107 174.219 174.700 -0.624 0.000 0.984 240 T CA -0.204 61.768 62.100 -0.213 0.000 0.972 240 T CB 1.699 70.493 68.868 -0.123 0.000 1.039 240 T HN 0.454 nan 8.240 nan 0.000 0.530 241 F N -0.351 119.343 119.950 -0.426 0.000 2.588 241 F HA 0.549 5.080 4.527 0.008 0.000 0.314 241 F C 0.372 175.586 175.800 -0.977 0.000 1.069 241 F CA -1.009 56.613 58.000 -0.630 0.000 0.931 241 F CB 2.522 41.172 39.000 -0.584 0.000 1.260 241 F HN 0.567 nan 8.300 nan 0.000 0.465 242 Q N 1.145 120.830 119.800 -0.193 0.000 2.445 242 Q HA 0.770 5.114 4.340 0.008 0.000 0.281 242 Q C -1.285 174.905 176.000 0.318 0.000 1.101 242 Q CA -1.322 54.537 55.803 0.093 0.000 0.833 242 Q CB 3.410 32.271 28.738 0.204 0.000 1.416 242 Q HN 0.553 nan 8.270 nan 0.000 0.451 243 K N 0.570 121.215 120.400 0.410 0.000 2.818 243 K HA 0.294 4.619 4.320 0.008 0.000 0.287 243 K C -2.245 174.478 176.600 0.205 0.000 1.061 243 K CA -0.589 55.836 56.287 0.231 0.000 0.858 243 K CB 1.290 33.960 32.500 0.284 0.000 1.456 243 K HN 0.802 nan 8.250 nan 0.000 0.364 244 W N 1.001 122.235 121.300 -0.109 0.000 3.372 244 W HA 0.775 5.439 4.660 0.006 0.000 0.315 244 W C -2.153 174.253 176.519 -0.189 0.000 1.223 244 W CA -0.874 56.289 57.345 -0.304 0.000 1.202 244 W CB 1.350 30.258 29.460 -0.920 0.000 1.367 244 W HN 0.713 nan 8.180 nan 0.000 0.531 245 A N 2.931 125.977 122.820 0.377 0.000 2.357 245 A HA 0.661 4.986 4.320 0.008 0.000 0.295 245 A C -0.393 177.584 177.584 0.654 0.000 1.121 245 A CA -0.312 51.975 52.037 0.417 0.000 0.742 245 A CB 1.329 20.463 19.000 0.223 0.000 1.181 245 A HN 0.836 nan 8.150 nan 0.000 0.454 246 S N 0.989 117.032 115.700 0.572 0.000 2.766 246 S HA 0.896 5.370 4.470 0.008 0.000 0.307 246 S C -0.547 174.030 174.600 -0.039 0.000 1.121 246 S CA -0.562 57.797 58.200 0.264 0.000 0.980 246 S CB 1.689 64.870 63.200 -0.031 0.000 1.159 246 S HN 1.997 nan 8.310 nan 0.000 0.546 247 V N 0.370 120.012 119.914 -0.452 0.000 3.098 247 V HA 0.490 4.614 4.120 0.008 0.000 0.294 247 V C -1.562 174.212 176.094 -0.532 0.000 1.351 247 V CA -0.720 61.288 62.300 -0.487 0.000 0.999 247 V CB 2.033 33.445 31.823 -0.685 0.000 1.104 247 V HN 0.997 nan 8.190 nan 0.000 0.438 248 V N 6.210 125.903 119.914 -0.370 0.000 2.498 248 V HA 0.672 4.797 4.120 0.008 0.000 0.279 248 V C 0.178 176.019 176.094 -0.422 0.000 1.048 248 V CA 0.177 62.269 62.300 -0.348 0.000 0.967 248 V CB 1.163 32.860 31.823 -0.210 0.000 0.988 248 V HN 1.059 nan 8.190 nan 0.000 0.473 249 V N 3.131 122.757 119.914 -0.480 0.000 3.102 249 V HA 0.798 4.923 4.120 0.008 0.000 0.312 249 V C -2.798 173.148 176.094 -0.247 0.000 1.135 249 V CA -2.665 59.332 62.300 -0.505 0.000 1.022 249 V CB 2.452 33.689 31.823 -0.977 0.000 1.056 249 V HN 0.661 nan 8.190 nan 0.000 0.436 250 P HA 0.269 nan 4.420 nan 0.000 0.279 250 P C -0.405 176.893 177.300 -0.003 0.000 1.239 250 P CA -0.300 62.778 63.100 -0.037 0.000 0.789 250 P CB 1.251 32.954 31.700 0.004 0.000 0.933 251 L N 3.082 124.310 121.223 0.007 0.000 2.529 251 L HA 0.200 4.544 4.340 0.008 0.000 0.287 251 L C 1.671 178.602 176.870 0.101 0.000 1.241 251 L CA 2.410 57.286 54.840 0.059 0.000 0.857 251 L CB -1.033 41.061 42.059 0.059 0.000 1.113 251 L HN 0.888 nan 8.230 nan 0.000 0.504 252 G N 3.034 111.927 108.800 0.155 0.000 3.548 252 G HA2 -0.444 3.521 3.960 0.008 0.000 0.224 252 G HA3 -0.444 3.521 3.960 0.008 0.000 0.224 252 G C 1.097 176.145 174.900 0.247 0.000 1.351 252 G CA 0.534 45.740 45.100 0.177 0.000 0.905 252 G HN 0.731 nan 8.290 nan 0.000 0.561 253 K N 2.382 122.912 120.400 0.216 0.000 2.630 253 K HA 0.144 4.469 4.320 0.008 0.000 0.204 253 K C 2.140 179.024 176.600 0.474 0.000 1.024 253 K CA 0.963 57.426 56.287 0.292 0.000 1.157 253 K CB -0.233 32.282 32.500 0.025 0.000 0.899 253 K HN 0.761 nan 8.250 nan 0.000 0.501 254 E N 0.209 120.635 120.200 0.376 0.000 2.208 254 E HA -0.217 4.138 4.350 0.008 0.000 0.193 254 E C 1.273 178.154 176.600 0.469 0.000 0.988 254 E CA 0.557 57.162 56.400 0.342 0.000 0.828 254 E CB -0.070 29.792 29.700 0.271 0.000 0.763 254 E HN 0.377 nan 8.360 nan 0.000 0.478 255 Q N 0.491 120.545 119.800 0.423 0.000 2.373 255 Q HA -0.056 4.288 4.340 0.008 0.000 0.206 255 Q C 0.430 176.541 176.000 0.185 0.000 0.942 255 Q CA 0.356 56.329 55.803 0.282 0.000 0.953 255 Q CB -0.245 28.562 28.738 0.116 0.000 1.022 255 Q HN 0.415 nan 8.270 nan 0.000 0.502 256 Y N -0.242 120.203 120.300 0.242 0.000 2.523 256 Y HA 0.148 4.703 4.550 0.007 0.000 0.279 256 Y C 0.039 175.934 175.900 -0.009 0.000 1.139 256 Y CA -0.005 58.126 58.100 0.052 0.000 1.296 256 Y CB 0.350 38.747 38.460 -0.105 0.000 1.045 256 Y HN 0.027 nan 8.280 nan 0.000 0.538 257 Y N -0.248 120.241 120.300 0.315 0.000 2.457 257 Y HA 0.559 5.115 4.550 0.010 0.000 0.333 257 Y C 0.417 176.624 175.900 0.512 0.000 1.119 257 Y CA -1.683 56.635 58.100 0.363 0.000 1.143 257 Y CB 1.470 40.079 38.460 0.249 0.000 1.230 257 Y HN -0.204 nan 8.280 nan 0.000 0.469 258 T N -1.667 113.339 114.554 0.753 0.000 2.982 258 T HA 0.553 4.907 4.350 0.008 0.000 0.321 258 T C -1.023 173.805 174.700 0.213 0.000 1.229 258 T CA -1.117 61.258 62.100 0.457 0.000 1.044 258 T CB 0.193 69.197 68.868 0.227 0.000 1.184 258 T HN 0.946 nan 8.240 nan 0.000 0.477 259 c N 1.762 120.049 118.600 -0.522 0.000 2.341 259 c HA 0.731 5.305 4.570 0.008 0.000 0.338 259 c C 0.119 174.083 174.090 -0.210 0.000 1.257 259 c CA -0.839 55.090 56.329 -0.667 0.000 1.883 259 c CB -0.619 40.952 42.510 -1.565 0.000 2.334 259 c HN 1.005 nan 8.230 nan 0.000 0.524 260 H N 1.341 120.231 119.070 -0.300 0.000 2.519 260 H HA 0.457 5.015 4.556 0.004 0.000 0.316 260 H C -0.590 174.448 175.328 -0.484 0.000 1.065 260 H CA -0.558 55.261 56.048 -0.382 0.000 1.264 260 H CB 1.644 31.174 29.762 -0.388 0.000 1.413 260 H HN 0.580 nan 8.280 nan 0.000 0.465 261 V N 5.434 125.129 119.914 -0.365 0.000 2.406 261 V HA 0.067 4.192 4.120 0.008 0.000 0.272 261 V C -0.630 175.249 176.094 -0.359 0.000 1.043 261 V CA -0.423 61.717 62.300 -0.268 0.000 0.915 261 V CB -0.171 31.551 31.823 -0.168 0.000 0.988 261 V HN 0.606 nan 8.190 nan 0.000 0.466 262 Y N 4.280 124.567 120.300 -0.022 0.000 2.334 262 Y HA 0.622 5.174 4.550 0.005 0.000 0.336 262 Y C 0.194 176.094 175.900 -0.001 0.000 0.960 262 Y CA -0.420 57.675 58.100 -0.009 0.000 1.164 262 Y CB 1.013 39.459 38.460 -0.023 0.000 1.155 262 Y HN 0.644 nan 8.280 nan 0.000 0.478 263 H N 2.250 121.329 119.070 0.015 0.000 2.974 263 H HA 0.105 4.665 4.556 0.007 0.000 0.366 263 H C 0.405 175.729 175.328 -0.007 0.000 1.155 263 H CA -0.567 55.452 56.048 -0.049 0.000 1.186 263 H CB 2.266 31.956 29.762 -0.120 0.000 1.799 263 H HN 0.682 nan 8.280 nan 0.000 0.541 264 Q N 3.016 122.531 119.800 -0.476 0.000 2.133 264 Q HA -0.073 4.271 4.340 0.008 0.000 0.208 264 Q C 1.698 177.699 176.000 0.000 0.000 0.991 264 Q CA 2.325 57.986 55.803 -0.238 0.000 0.867 264 Q CB -0.689 27.856 28.738 -0.323 0.000 0.911 264 Q HN 0.847 nan 8.270 nan 0.000 0.417 265 G N -0.653 108.300 108.800 0.256 0.000 2.990 265 G HA2 0.177 4.142 3.960 0.008 0.000 0.206 265 G HA3 0.177 4.142 3.960 0.008 0.000 0.206 265 G C -0.284 174.748 174.900 0.220 0.000 1.169 265 G CA -0.070 45.228 45.100 0.331 0.000 0.819 265 G HN 0.247 nan 8.290 nan 0.000 0.517 266 L N 0.577 121.902 121.223 0.171 0.000 2.356 266 L HA 0.328 4.673 4.340 0.008 0.000 0.277 266 L C -1.190 175.717 176.870 0.062 0.000 0.996 266 L CA -1.954 52.943 54.840 0.096 0.000 0.822 266 L CB 2.711 44.816 42.059 0.076 0.000 1.256 266 L HN -0.109 nan 8.230 nan 0.000 0.413 267 P HA -0.090 nan 4.420 nan 0.000 0.221 267 P C -0.332 176.984 177.300 0.028 0.000 1.150 267 P CA 0.934 64.054 63.100 0.034 0.000 0.800 267 P CB 0.365 32.081 31.700 0.028 0.000 0.787 268 E N -0.494 119.716 120.200 0.018 0.000 2.343 268 E HA 0.517 4.871 4.350 0.008 0.000 0.278 268 E C -3.170 173.412 176.600 -0.030 0.000 0.910 268 E CA -2.766 53.637 56.400 0.004 0.000 0.757 268 E CB 1.219 30.915 29.700 -0.006 0.000 1.218 268 E HN -0.202 nan 8.360 nan 0.000 0.435 269 P HA 0.055 nan 4.420 nan 0.000 0.268 269 P C -0.512 176.658 177.300 -0.218 0.000 1.204 269 P CA -0.009 62.971 63.100 -0.200 0.000 0.768 269 P CB 0.429 31.907 31.700 -0.370 0.000 0.842 270 L N 1.790 122.873 121.223 -0.233 0.000 2.456 270 L HA 0.417 4.762 4.340 0.008 0.000 0.257 270 L C 0.706 177.387 176.870 -0.315 0.000 1.162 270 L CA 0.061 54.777 54.840 -0.206 0.000 0.808 270 L CB 0.304 42.279 42.059 -0.140 0.000 1.136 270 L HN 0.280 nan 8.230 nan 0.000 0.466 271 T N 2.575 116.960 114.554 -0.282 0.000 3.038 271 T HA 0.472 4.826 4.350 0.008 0.000 0.344 271 T C -0.252 174.331 174.700 -0.194 0.000 1.054 271 T CA -0.432 61.443 62.100 -0.376 0.000 1.092 271 T CB 0.365 68.984 68.868 -0.415 0.000 1.031 271 T HN 0.254 nan 8.240 nan 0.000 0.482 272 L N 2.704 123.825 121.223 -0.169 0.000 2.421 272 L HA 0.726 5.071 4.340 0.008 0.000 0.263 272 L C 0.529 177.424 176.870 0.042 0.000 1.122 272 L CA -0.770 54.039 54.840 -0.052 0.000 0.804 272 L CB 0.943 42.972 42.059 -0.051 0.000 1.150 272 L HN 0.354 nan 8.230 nan 0.000 0.457 273 R N 1.100 121.698 120.500 0.164 0.000 2.634 273 R HA 0.172 4.517 4.340 0.008 0.000 0.263 273 R C -1.507 175.003 176.300 0.349 0.000 1.060 273 R CA -0.641 55.636 56.100 0.295 0.000 0.898 273 R CB 1.710 32.126 30.300 0.193 0.000 1.253 273 R HN 0.722 nan 8.270 nan 0.000 0.461 274 W N 0.000 121.441 121.300 0.235 0.000 2.388 274 W HA 0.000 4.664 4.660 0.007 0.000 0.303 274 W CA 0.000 57.462 57.345 0.195 0.000 1.226 274 W CB 0.000 29.583 29.460 0.206 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535