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 2fsk_1_B DATA FIRST_RESID 2 DATA SEQUENCE VVVGLDVGYG DTKVIGVDGK RIIFPSRWAV TETESWGIGG KIPVLSTDGG DATA SEQUENCE QTKFIYGKYA SGNNIRVPQG DGRLASKEAF PLIAAALWES GIHXXGSPVD DATA SEQUENCE LVIGSGTPLG TFDLEVKAAK EALENKVLTV TGPEGEVRQF NITRLIXRPQ DATA SEQUENCE GVGAALYLLN QGIIEQQPGY GVVIDVGSRT TDVLTINLXD XEPVVELSFS DATA SEQUENCE LQIGVGDAIS ALSRKIAKET GFVVPFDLAQ EALSHPVXFR QKQVGGPEVS DATA SEQUENCE GPILEDLANR IIENIRLNLR GEVDRVTSLI PVGGGSNLIG DRFEEIAPGT DATA SEQUENCE LVKIKPEDLQ FANALGYRDA AERS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.113 176.094 0.032 0.000 1.182 2 V CA 0.000 62.319 62.300 0.031 0.000 1.235 2 V CB 0.000 31.848 31.823 0.041 0.000 1.184 3 V N 3.574 123.504 119.914 0.027 0.000 2.448 3 V HA 0.799 4.909 4.120 -0.016 0.000 0.295 3 V C -0.260 175.849 176.094 0.025 0.000 1.025 3 V CA -0.684 61.633 62.300 0.028 0.000 0.859 3 V CB 1.711 33.551 31.823 0.030 0.000 0.988 3 V HN 0.920 nan 8.190 nan 0.000 0.431 4 V N 1.524 121.452 119.914 0.024 0.000 2.680 4 V HA 1.006 5.117 4.120 -0.016 0.000 0.309 4 V C 0.354 176.471 176.094 0.037 0.000 1.052 4 V CA -0.455 61.857 62.300 0.019 0.000 0.908 4 V CB 1.603 33.425 31.823 -0.002 0.000 1.001 4 V HN 0.912 nan 8.190 nan 0.000 0.431 5 G N 3.060 111.890 108.800 0.050 0.000 2.377 5 G HA2 0.640 4.590 3.960 -0.016 0.000 0.299 5 G HA3 0.640 4.590 3.960 -0.016 0.000 0.299 5 G C -1.236 173.717 174.900 0.088 0.000 1.150 5 G CA -0.513 44.644 45.100 0.094 0.000 0.847 5 G HN 1.218 nan 8.290 nan 0.000 0.501 6 L N 1.305 122.608 121.223 0.133 0.000 2.464 6 L HA 0.707 5.037 4.340 -0.016 0.000 0.266 6 L C -1.841 175.121 176.870 0.154 0.000 0.965 6 L CA -0.776 54.112 54.840 0.080 0.000 0.833 6 L CB 2.730 44.796 42.059 0.012 0.000 1.296 6 L HN 0.444 nan 8.230 nan 0.000 0.405 7 D N 3.824 124.271 120.400 0.077 0.000 2.358 7 D HA 0.326 4.956 4.640 -0.016 0.000 0.253 7 D C -1.476 174.804 176.300 -0.034 0.000 1.288 7 D CA -0.117 53.941 54.000 0.097 0.000 0.950 7 D CB 1.593 42.426 40.800 0.054 0.000 1.197 7 D HN 0.267 nan 8.370 nan 0.000 0.550 8 V N 3.739 123.642 119.914 -0.018 0.000 2.284 8 V HA 0.609 4.719 4.120 -0.016 0.000 0.260 8 V C 1.332 177.407 176.094 -0.032 0.000 1.084 8 V CA -0.465 61.806 62.300 -0.047 0.000 0.894 8 V CB 0.785 32.596 31.823 -0.020 0.000 1.119 8 V HN 0.529 nan 8.190 nan 0.000 0.484 9 G N 2.559 111.305 108.800 -0.091 0.000 2.504 9 G HA2 0.303 4.254 3.960 -0.016 0.000 0.288 9 G HA3 0.303 4.254 3.960 -0.016 0.000 0.288 9 G C 0.427 175.288 174.900 -0.065 0.000 1.182 9 G CA -0.321 44.704 45.100 -0.124 0.000 0.894 9 G HN 0.816 nan 8.290 nan 0.000 0.521 10 Y N -0.770 119.528 120.300 -0.003 0.000 2.421 10 Y HA 0.119 4.660 4.550 -0.015 0.000 0.292 10 Y C 2.020 177.920 175.900 -0.000 0.000 1.136 10 Y CA 0.938 59.041 58.100 0.005 0.000 1.255 10 Y CB -0.385 38.078 38.460 0.004 0.000 0.991 10 Y HN 0.404 nan 8.280 nan 0.000 0.552 11 G N 0.062 108.648 108.800 -0.357 0.000 2.564 11 G HA2 0.079 4.030 3.960 -0.016 0.000 0.212 11 G HA3 0.079 4.030 3.960 -0.016 0.000 0.212 11 G C -0.038 174.785 174.900 -0.127 0.000 1.199 11 G CA 0.361 45.339 45.100 -0.204 0.000 0.832 11 G HN 0.334 nan 8.290 nan 0.000 0.565 12 D N -0.482 119.798 120.400 -0.200 0.000 2.490 12 D HA 0.463 5.093 4.640 -0.016 0.000 0.232 12 D C -1.098 175.034 176.300 -0.280 0.000 1.053 12 D CA -0.143 53.733 54.000 -0.207 0.000 0.914 12 D CB 2.131 42.796 40.800 -0.224 0.000 1.431 12 D HN -0.071 nan 8.370 nan 0.000 0.483 13 T N 1.421 115.718 114.554 -0.427 0.000 2.797 13 T HA 0.441 4.782 4.350 -0.016 0.000 0.279 13 T C -0.325 174.009 174.700 -0.610 0.000 0.991 13 T CA -0.574 61.200 62.100 -0.543 0.000 0.979 13 T CB 1.108 69.512 68.868 -0.774 0.000 0.943 13 T HN 0.050 nan 8.240 nan 0.000 0.444 14 K N 2.023 122.203 120.400 -0.367 0.000 2.378 14 K HA 0.745 5.055 4.320 -0.016 0.000 0.252 14 K C -1.277 175.294 176.600 -0.049 0.000 0.931 14 K CA -0.585 55.565 56.287 -0.227 0.000 0.794 14 K CB 2.034 34.335 32.500 -0.330 0.000 1.181 14 K HN 0.327 nan 8.250 nan 0.000 0.425 15 V N 3.734 123.702 119.914 0.090 0.000 2.638 15 V HA 0.501 4.611 4.120 -0.016 0.000 0.306 15 V C -0.837 175.324 176.094 0.112 0.000 1.052 15 V CA -0.927 61.425 62.300 0.087 0.000 0.885 15 V CB 1.777 33.650 31.823 0.084 0.000 0.999 15 V HN 0.589 nan 8.190 nan 0.000 0.424 16 I N 3.776 124.383 120.570 0.061 0.000 2.330 16 I HA 0.639 4.799 4.170 -0.016 0.000 0.289 16 I C 0.813 176.933 176.117 0.004 0.000 1.001 16 I CA 0.293 61.597 61.300 0.008 0.000 1.193 16 I CB 1.046 39.038 38.000 -0.013 0.000 1.345 16 I HN 0.781 nan 8.210 nan 0.000 0.461 17 G N 5.050 113.845 108.800 -0.008 0.000 2.890 17 G HA2 0.423 4.374 3.960 -0.016 0.000 0.189 17 G HA3 0.423 4.374 3.960 -0.016 0.000 0.189 17 G C -0.415 174.480 174.900 -0.007 0.000 1.342 17 G CA -0.448 44.650 45.100 -0.003 0.000 1.026 17 G HN 0.344 nan 8.290 nan 0.000 0.579 18 V N 0.951 120.862 119.914 -0.005 0.000 2.599 18 V HA 0.236 4.347 4.120 -0.016 0.000 0.300 18 V C 0.475 176.561 176.094 -0.014 0.000 1.034 18 V CA 1.088 63.385 62.300 -0.006 0.000 1.115 18 V CB 0.505 32.324 31.823 -0.006 0.000 0.934 18 V HN 0.803 nan 8.190 nan 0.000 0.485 19 D N 4.263 124.657 120.400 -0.011 0.000 3.041 19 D HA -0.187 4.444 4.640 -0.016 0.000 0.220 19 D C 1.005 177.290 176.300 -0.025 0.000 1.157 19 D CA 1.766 55.758 54.000 -0.014 0.000 0.876 19 D CB -1.355 39.436 40.800 -0.015 0.000 1.107 19 D HN 1.703 nan 8.370 nan 0.000 0.422 20 G N 0.555 109.337 108.800 -0.030 0.000 2.143 20 G HA2 -0.382 3.569 3.960 -0.016 0.000 0.249 20 G HA3 -0.382 3.569 3.960 -0.016 0.000 0.249 20 G C 0.303 175.152 174.900 -0.085 0.000 0.981 20 G CA 0.762 45.829 45.100 -0.054 0.000 0.665 20 G HN 0.618 nan 8.290 nan 0.000 0.528 21 K N 0.615 120.977 120.400 -0.063 0.000 2.484 21 K HA 0.235 4.545 4.320 -0.016 0.000 0.280 21 K C 0.415 176.954 176.600 -0.102 0.000 1.013 21 K CA 0.051 56.296 56.287 -0.071 0.000 1.029 21 K CB 0.180 32.660 32.500 -0.033 0.000 0.902 21 K HN 0.358 nan 8.250 nan 0.000 0.481 22 R N 4.533 124.930 120.500 -0.171 0.000 2.338 22 R HA 0.403 4.734 4.340 -0.016 0.000 0.317 22 R C -0.371 175.886 176.300 -0.071 0.000 0.968 22 R CA -0.726 55.193 56.100 -0.300 0.000 0.849 22 R CB 0.883 30.747 30.300 -0.726 0.000 1.128 22 R HN 0.663 nan 8.270 nan 0.000 0.448 23 I N 1.495 122.149 120.570 0.139 0.000 2.769 23 I HA 0.604 4.764 4.170 -0.016 0.000 0.298 23 I C -1.421 174.909 176.117 0.354 0.000 1.128 23 I CA -0.862 60.596 61.300 0.264 0.000 1.031 23 I CB 2.209 40.358 38.000 0.248 0.000 1.235 23 I HN 0.663 nan 8.210 nan 0.000 0.423 24 I N 6.926 127.678 120.570 0.303 0.000 2.607 24 I HA 0.664 4.825 4.170 -0.016 0.000 0.290 24 I C -1.734 174.479 176.117 0.159 0.000 1.129 24 I CA -0.610 60.733 61.300 0.072 0.000 1.042 24 I CB 1.638 39.638 38.000 0.001 0.000 1.242 24 I HN 0.766 nan 8.210 nan 0.000 0.421 25 F N 5.260 125.258 119.950 0.080 0.000 2.645 25 F HA 0.781 5.299 4.527 -0.015 0.000 0.310 25 F C -2.935 172.908 175.800 0.072 0.000 1.102 25 F CA -2.936 55.123 58.000 0.097 0.000 0.952 25 F CB 0.350 39.468 39.000 0.197 0.000 1.326 25 F HN 0.121 nan 8.300 nan 0.000 0.456 26 P HA 0.068 nan 4.420 nan 0.000 0.265 26 P C -0.407 177.051 177.300 0.264 0.000 1.193 26 P CA 0.058 63.260 63.100 0.169 0.000 0.765 26 P CB 0.717 32.502 31.700 0.142 0.000 0.823 27 S N 4.166 119.948 115.700 0.138 0.000 3.919 27 S HA 0.168 4.628 4.470 -0.016 0.000 0.245 27 S C 0.328 175.063 174.600 0.225 0.000 1.344 27 S CA -0.334 57.975 58.200 0.181 0.000 0.896 27 S CB -1.020 62.229 63.200 0.081 0.000 1.557 27 S HN 0.386 nan 8.310 nan 0.000 0.468 28 R N 1.126 121.819 120.500 0.322 0.000 2.643 28 R HA 0.620 4.951 4.340 -0.016 0.000 0.269 28 R C -1.549 174.994 176.300 0.404 0.000 1.037 28 R CA -1.065 55.177 56.100 0.236 0.000 0.894 28 R CB 1.237 31.605 30.300 0.114 0.000 1.238 28 R HN 0.475 nan 8.270 nan 0.000 0.459 29 W N 0.125 121.514 121.300 0.148 0.000 3.025 29 W HA 0.823 5.473 4.660 -0.016 0.000 0.343 29 W C -2.092 174.507 176.519 0.133 0.000 1.246 29 W CA -1.151 56.307 57.345 0.189 0.000 1.178 29 W CB 1.575 31.137 29.460 0.170 0.000 1.463 29 W HN 0.865 nan 8.180 nan 0.000 0.578 30 A N 1.265 124.331 122.820 0.409 0.000 2.547 30 A HA 0.570 4.880 4.320 -0.016 0.000 0.297 30 A C -1.155 176.669 177.584 0.401 0.000 1.056 30 A CA -0.713 51.440 52.037 0.194 0.000 0.688 30 A CB 1.351 20.402 19.000 0.084 0.000 1.282 30 A HN 0.573 nan 8.150 nan 0.000 0.400 31 V N 1.529 121.639 119.914 0.326 0.000 2.673 31 V HA 0.408 4.518 4.120 -0.016 0.000 0.303 31 V C 0.947 177.144 176.094 0.172 0.000 1.046 31 V CA 0.968 63.447 62.300 0.299 0.000 1.126 31 V CB 1.240 33.194 31.823 0.218 0.000 0.934 31 V HN 1.010 nan 8.190 nan 0.000 0.487 32 T N 3.045 117.680 114.554 0.135 0.000 2.861 32 T HA 0.342 4.683 4.350 -0.016 0.000 0.287 32 T C 0.388 175.089 174.700 0.002 0.000 1.003 32 T CA -0.721 61.407 62.100 0.046 0.000 0.977 32 T CB 1.544 70.420 68.868 0.013 0.000 0.996 32 T HN 0.726 nan 8.240 nan 0.000 0.448 33 E N 2.126 122.313 120.200 -0.021 0.000 2.476 33 E HA 0.074 4.415 4.350 -0.016 0.000 0.191 33 E C 0.981 177.523 176.600 -0.097 0.000 1.064 33 E CA 0.039 56.410 56.400 -0.048 0.000 0.866 33 E CB -0.033 29.648 29.700 -0.031 0.000 0.952 33 E HN 0.682 nan 8.360 nan 0.000 0.492 34 T N 0.837 115.318 114.554 -0.121 0.000 2.939 34 T HA -0.070 4.271 4.350 -0.016 0.000 0.319 34 T C 1.108 175.664 174.700 -0.241 0.000 1.082 34 T CA 0.347 62.350 62.100 -0.162 0.000 1.133 34 T CB 0.643 69.408 68.868 -0.171 0.000 1.019 34 T HN 0.097 nan 8.240 nan 0.000 0.548 35 E N 1.759 121.832 120.200 -0.212 0.000 2.358 35 E HA 0.030 4.370 4.350 -0.016 0.000 0.195 35 E C 1.197 177.582 176.600 -0.358 0.000 1.010 35 E CA 0.144 56.395 56.400 -0.248 0.000 0.856 35 E CB 0.152 29.765 29.700 -0.145 0.000 0.795 35 E HN 0.723 nan 8.360 nan 0.000 0.504 36 S N -0.746 114.756 115.700 -0.329 0.000 2.641 36 S HA 0.080 4.541 4.470 -0.016 0.000 0.261 36 S C -0.034 174.210 174.600 -0.594 0.000 1.257 36 S CA -0.667 57.342 58.200 -0.318 0.000 0.983 36 S CB 0.348 63.459 63.200 -0.148 0.000 0.990 36 S HN 0.300 nan 8.310 nan 0.000 0.572 37 W N 0.495 121.755 121.300 -0.067 0.000 2.862 37 W HA 0.499 5.150 4.660 -0.016 0.000 0.426 37 W C 1.405 177.855 176.519 -0.114 0.000 0.950 37 W CA 0.060 57.342 57.345 -0.104 0.000 2.150 37 W CB -0.201 29.206 29.460 -0.089 0.000 1.161 37 W HN 1.379 nan 8.180 nan 0.000 0.696 38 G N 1.779 110.590 108.800 0.019 0.000 2.552 38 G HA2 -0.313 3.638 3.960 -0.016 0.000 0.265 38 G HA3 -0.313 3.638 3.960 -0.016 0.000 0.265 38 G C -0.614 174.301 174.900 0.024 0.000 1.234 38 G CA 0.007 45.100 45.100 -0.012 0.000 0.944 38 G HN 0.085 nan 8.290 nan 0.000 0.568 39 I N 1.468 122.044 120.570 0.010 0.000 2.468 39 I HA 0.514 4.674 4.170 -0.016 0.000 0.284 39 I C 0.920 177.071 176.117 0.056 0.000 1.038 39 I CA -0.248 61.069 61.300 0.028 0.000 1.083 39 I CB 1.721 39.718 38.000 -0.005 0.000 1.223 39 I HN 0.909 nan 8.210 nan 0.000 0.443 40 G N 3.382 112.238 108.800 0.093 0.000 2.254 40 G HA2 0.384 4.334 3.960 -0.016 0.000 0.253 40 G HA3 0.384 4.334 3.960 -0.016 0.000 0.253 40 G C 0.975 175.934 174.900 0.099 0.000 1.246 40 G CA 0.791 45.970 45.100 0.132 0.000 0.946 40 G HN 1.163 nan 8.290 nan 0.000 0.474 41 G N 1.885 110.751 108.800 0.110 0.000 2.213 41 G HA2 -0.231 3.720 3.960 -0.016 0.000 0.226 41 G HA3 -0.231 3.720 3.960 -0.016 0.000 0.226 41 G C 0.944 175.891 174.900 0.079 0.000 0.992 41 G CA 0.821 45.973 45.100 0.087 0.000 0.632 41 G HN 0.789 nan 8.290 nan 0.000 0.511 42 K N -1.119 119.322 120.400 0.067 0.000 2.625 42 K HA 0.549 4.859 4.320 -0.016 0.000 0.202 42 K C 0.346 176.984 176.600 0.063 0.000 1.412 42 K CA 0.490 56.814 56.287 0.061 0.000 0.989 42 K CB 1.199 33.704 32.500 0.009 0.000 1.682 42 K HN 0.399 nan 8.250 nan 0.000 0.496 43 I N 3.038 123.608 120.570 -0.000 0.000 2.649 43 I HA 0.276 4.437 4.170 -0.016 0.000 0.275 43 I C -3.050 173.020 176.117 -0.078 0.000 1.180 43 I CA -2.335 58.937 61.300 -0.046 0.000 1.049 43 I CB 1.617 39.536 38.000 -0.136 0.000 1.234 43 I HN -0.106 nan 8.210 nan 0.000 0.506 44 P HA 0.142 nan 4.420 nan 0.000 0.271 44 P C -0.860 176.336 177.300 -0.174 0.000 1.216 44 P CA -0.040 63.001 63.100 -0.098 0.000 0.771 44 P CB 1.134 32.806 31.700 -0.046 0.000 0.864 45 V N 4.947 124.777 119.914 -0.140 0.000 2.398 45 V HA 0.375 4.486 4.120 -0.016 0.000 0.286 45 V C 0.300 176.271 176.094 -0.205 0.000 1.026 45 V CA -0.360 61.841 62.300 -0.165 0.000 0.868 45 V CB 0.984 32.750 31.823 -0.095 0.000 0.982 45 V HN 0.375 nan 8.190 nan 0.000 0.443 46 L N 3.201 124.120 121.223 -0.507 0.000 2.301 46 L HA 0.806 5.137 4.340 -0.016 0.000 0.264 46 L C -0.145 176.510 176.870 -0.358 0.000 1.016 46 L CA -0.468 54.003 54.840 -0.614 0.000 0.821 46 L CB 2.261 43.728 42.059 -0.985 0.000 1.346 46 L HN 0.636 nan 8.230 nan 0.000 0.429 47 S N -1.354 114.311 115.700 -0.059 0.000 2.536 47 S HA 0.425 4.885 4.470 -0.016 0.000 0.271 47 S C 0.113 174.818 174.600 0.174 0.000 1.134 47 S CA -0.212 58.099 58.200 0.185 0.000 0.897 47 S CB 1.689 65.102 63.200 0.355 0.000 1.094 47 S HN 0.751 nan 8.310 nan 0.000 0.473 48 T N -0.417 114.290 114.554 0.255 0.000 3.105 48 T HA 0.246 4.586 4.350 -0.016 0.000 0.253 48 T C -0.042 174.770 174.700 0.186 0.000 1.047 48 T CA 0.245 62.478 62.100 0.223 0.000 0.944 48 T CB -0.391 68.659 68.868 0.304 0.000 1.016 48 T HN 0.610 nan 8.240 nan 0.000 0.544 49 D N 0.001 120.500 120.400 0.166 0.000 2.908 49 D HA 0.330 4.961 4.640 -0.016 0.000 0.361 49 D C 1.209 177.585 176.300 0.127 0.000 1.416 49 D CA -0.508 53.569 54.000 0.128 0.000 0.796 49 D CB -0.320 40.547 40.800 0.111 0.000 1.185 49 D HN 0.246 nan 8.370 nan 0.000 0.451 50 G N -0.061 108.814 108.800 0.126 0.000 2.296 50 G HA2 -0.040 3.910 3.960 -0.016 0.000 0.282 50 G HA3 -0.040 3.910 3.960 -0.016 0.000 0.282 50 G C 1.204 176.237 174.900 0.222 0.000 1.014 50 G CA 0.617 45.793 45.100 0.127 0.000 0.812 50 G HN 1.584 nan 8.290 nan 0.000 0.508 51 G N -1.883 107.099 108.800 0.303 0.000 2.179 51 G HA2 -0.266 3.685 3.960 -0.016 0.000 0.220 51 G HA3 -0.266 3.685 3.960 -0.016 0.000 0.220 51 G C 0.964 175.947 174.900 0.138 0.000 0.990 51 G CA 1.078 46.368 45.100 0.316 0.000 0.646 51 G HN 0.864 nan 8.290 nan 0.000 0.517 52 Q N -0.452 119.420 119.800 0.120 0.000 2.170 52 Q HA 0.098 4.428 4.340 -0.016 0.000 0.203 52 Q C 1.291 177.335 176.000 0.073 0.000 0.976 52 Q CA 1.636 57.486 55.803 0.079 0.000 0.858 52 Q CB 0.116 28.898 28.738 0.073 0.000 0.907 52 Q HN 0.495 nan 8.270 nan 0.000 0.433 53 T N -0.439 114.177 114.554 0.105 0.000 2.903 53 T HA 0.510 4.851 4.350 -0.016 0.000 0.299 53 T C -1.741 173.053 174.700 0.156 0.000 1.093 53 T CA -0.797 61.374 62.100 0.119 0.000 1.002 53 T CB 1.530 70.483 68.868 0.141 0.000 1.127 53 T HN -0.085 nan 8.240 nan 0.000 0.488 54 K N 2.018 122.506 120.400 0.147 0.000 2.469 54 K HA 0.729 5.039 4.320 -0.016 0.000 0.254 54 K C -1.515 175.227 176.600 0.237 0.000 0.939 54 K CA -0.812 55.542 56.287 0.111 0.000 0.812 54 K CB 1.995 34.437 32.500 -0.096 0.000 1.301 54 K HN 0.595 nan 8.250 nan 0.000 0.433 55 F N -0.330 119.674 119.950 0.090 0.000 2.631 55 F HA 0.666 5.184 4.527 -0.016 0.000 0.308 55 F C -1.290 174.609 175.800 0.164 0.000 1.097 55 F CA -1.153 56.947 58.000 0.167 0.000 0.952 55 F CB 0.914 40.039 39.000 0.208 0.000 1.307 55 F HN 0.274 nan 8.300 nan 0.000 0.450 56 I N 2.452 123.228 120.570 0.344 0.000 2.648 56 I HA 0.535 4.696 4.170 -0.016 0.000 0.304 56 I C -1.064 175.322 176.117 0.449 0.000 1.009 56 I CA -1.171 60.244 61.300 0.192 0.000 1.114 56 I CB 2.177 40.230 38.000 0.088 0.000 1.293 56 I HN 0.846 nan 8.210 nan 0.000 0.449 57 Y N 2.616 123.048 120.300 0.220 0.000 2.669 57 Y HA 0.892 5.432 4.550 -0.016 0.000 0.335 57 Y C 0.308 176.279 175.900 0.118 0.000 1.116 57 Y CA -0.471 57.779 58.100 0.249 0.000 1.081 57 Y CB 0.624 39.217 38.460 0.223 0.000 1.297 57 Y HN 0.823 nan 8.280 nan 0.000 0.484 58 G N 1.490 110.486 108.800 0.326 0.000 2.512 58 G HA2 -0.346 3.605 3.960 -0.016 0.000 0.254 58 G HA3 -0.346 3.605 3.960 -0.016 0.000 0.254 58 G C 0.514 175.456 174.900 0.069 0.000 1.199 58 G CA 0.410 45.649 45.100 0.231 0.000 0.941 58 G HN 1.325 nan 8.290 nan 0.000 0.569 59 K N -0.605 119.745 120.400 -0.084 0.000 2.288 59 K HA 0.119 4.429 4.320 -0.016 0.000 0.201 59 K C 1.962 178.436 176.600 -0.211 0.000 1.048 59 K CA 2.006 58.178 56.287 -0.193 0.000 0.956 59 K CB -0.111 32.184 32.500 -0.342 0.000 0.746 59 K HN 0.602 nan 8.250 nan 0.000 0.461 60 Y N 1.518 121.808 120.300 -0.017 0.000 2.490 60 Y HA 0.248 4.789 4.550 -0.015 0.000 0.281 60 Y C 0.929 176.823 175.900 -0.010 0.000 1.174 60 Y CA -0.682 57.401 58.100 -0.029 0.000 1.295 60 Y CB 0.314 38.733 38.460 -0.068 0.000 1.062 60 Y HN 0.097 nan 8.280 nan 0.000 0.522 61 A N 1.301 124.202 122.820 0.135 0.000 2.520 61 A HA 0.353 4.664 4.320 -0.016 0.000 0.245 61 A C 0.461 178.098 177.584 0.088 0.000 1.072 61 A CA 0.485 52.599 52.037 0.129 0.000 0.761 61 A CB -0.092 19.005 19.000 0.161 0.000 1.004 61 A HN 0.305 nan 8.150 nan 0.000 0.499 62 S N 1.676 117.419 115.700 0.071 0.000 2.618 62 S HA 0.916 5.377 4.470 -0.016 0.000 0.277 62 S C 0.220 174.833 174.600 0.020 0.000 1.138 62 S CA 0.506 58.733 58.200 0.045 0.000 0.844 62 S CB 1.237 64.468 63.200 0.051 0.000 1.127 62 S HN 2.763 nan 8.310 nan 0.000 0.474 63 G N 1.156 109.961 108.800 0.008 0.000 2.475 63 G HA2 0.092 4.043 3.960 -0.016 0.000 0.223 63 G HA3 0.092 4.043 3.960 -0.016 0.000 0.223 63 G C 0.272 175.161 174.900 -0.018 0.000 1.201 63 G CA 0.487 45.585 45.100 -0.003 0.000 0.962 63 G HN 1.974 nan 8.290 nan 0.000 0.586 64 N N -0.387 118.297 118.700 -0.027 0.000 2.145 64 N HA 0.267 4.998 4.740 -0.016 0.000 0.219 64 N C 0.717 176.194 175.510 -0.054 0.000 1.266 64 N CA 0.946 53.975 53.050 -0.036 0.000 0.902 64 N CB 0.529 39.001 38.487 -0.026 0.000 1.078 64 N HN 0.650 nan 8.380 nan 0.000 0.513 65 N N 1.805 120.466 118.700 -0.065 0.000 2.908 65 N HA 0.277 5.007 4.740 -0.016 0.000 0.316 65 N C -0.921 174.485 175.510 -0.175 0.000 1.619 65 N CA -0.207 52.780 53.050 -0.106 0.000 1.045 65 N CB 0.041 38.474 38.487 -0.090 0.000 1.357 65 N HN 0.284 nan 8.380 nan 0.000 0.501 66 I N 1.930 122.405 120.570 -0.159 0.000 2.533 66 I HA 0.065 4.225 4.170 -0.016 0.000 0.284 66 I C 0.798 176.726 176.117 -0.316 0.000 1.109 66 I CA 0.228 61.404 61.300 -0.207 0.000 1.412 66 I CB 0.261 38.188 38.000 -0.120 0.000 1.396 66 I HN -0.035 nan 8.210 nan 0.000 0.543 67 R N 5.895 126.051 120.500 -0.574 0.000 2.460 67 R HA 0.685 5.015 4.340 -0.016 0.000 0.303 67 R C -0.655 175.381 176.300 -0.441 0.000 0.968 67 R CA -0.658 55.036 56.100 -0.676 0.000 0.889 67 R CB 2.319 31.773 30.300 -1.411 0.000 1.123 67 R HN 0.515 nan 8.270 nan 0.000 0.455 68 V N -0.148 119.662 119.914 -0.173 0.000 2.971 68 V HA 0.609 4.720 4.120 -0.016 0.000 0.309 68 V C -2.729 173.403 176.094 0.063 0.000 1.130 68 V CA -2.804 59.493 62.300 -0.004 0.000 0.964 68 V CB 2.377 34.205 31.823 0.008 0.000 1.029 68 V HN 0.489 nan 8.190 nan 0.000 0.427 69 P HA 0.265 nan 4.420 nan 0.000 0.269 69 P C -0.010 177.348 177.300 0.097 0.000 1.209 69 P CA -0.003 63.174 63.100 0.128 0.000 0.776 69 P CB 0.499 32.286 31.700 0.145 0.000 0.876 70 Q N 0.644 120.481 119.800 0.062 0.000 2.444 70 Q HA 0.231 4.561 4.340 -0.016 0.000 0.206 70 Q C 0.969 176.971 176.000 0.004 0.000 0.948 70 Q CA 0.512 56.324 55.803 0.014 0.000 0.946 70 Q CB 0.148 28.889 28.738 0.004 0.000 1.027 70 Q HN 0.673 nan 8.270 nan 0.000 0.513 71 G N -0.447 108.397 108.800 0.072 0.000 2.608 71 G HA2 0.300 4.250 3.960 -0.016 0.000 0.291 71 G HA3 0.300 4.250 3.960 -0.016 0.000 0.291 71 G C -1.619 173.404 174.900 0.205 0.000 1.425 71 G CA -0.813 44.352 45.100 0.107 0.000 0.787 71 G HN -0.174 nan 8.290 nan 0.000 0.484 72 D N -0.179 120.374 120.400 0.255 0.000 2.414 72 D HA 0.419 5.050 4.640 -0.016 0.000 0.242 72 D C 1.381 177.738 176.300 0.096 0.000 1.129 72 D CA 1.509 55.603 54.000 0.157 0.000 0.885 72 D CB 1.065 41.946 40.800 0.136 0.000 1.198 72 D HN 1.383 nan 8.370 nan 0.000 0.437 73 G N 2.446 111.285 108.800 0.065 0.000 2.305 73 G HA2 -0.330 3.620 3.960 -0.016 0.000 0.287 73 G HA3 -0.330 3.620 3.960 -0.016 0.000 0.287 73 G C 0.190 175.103 174.900 0.022 0.000 1.036 73 G CA -0.130 44.992 45.100 0.037 0.000 0.887 73 G HN 0.489 nan 8.290 nan 0.000 0.505 74 R N -0.035 120.487 120.500 0.037 0.000 3.570 74 R HA 0.336 4.666 4.340 -0.016 0.000 0.233 74 R C 1.539 177.857 176.300 0.031 0.000 1.492 74 R CA -0.497 55.621 56.100 0.031 0.000 1.504 74 R CB 0.049 30.377 30.300 0.047 0.000 1.314 74 R HN 0.421 nan 8.270 nan 0.000 0.687 75 L N 0.320 121.549 121.223 0.009 0.000 2.291 75 L HA -0.029 4.302 4.340 -0.016 0.000 0.214 75 L C 2.038 178.937 176.870 0.049 0.000 1.120 75 L CA 0.934 55.785 54.840 0.018 0.000 0.799 75 L CB -0.107 41.944 42.059 -0.015 0.000 0.925 75 L HN 0.420 nan 8.230 nan 0.000 0.446 76 A N -0.418 122.419 122.820 0.028 0.000 2.251 76 A HA 0.067 4.378 4.320 -0.016 0.000 0.209 76 A C 1.294 178.897 177.584 0.031 0.000 1.187 76 A CA 0.210 52.263 52.037 0.026 0.000 0.823 76 A CB -0.260 18.736 19.000 -0.007 0.000 0.846 76 A HN 0.392 nan 8.150 nan 0.000 0.486 77 S N -0.982 114.749 115.700 0.052 0.000 2.585 77 S HA 0.477 4.938 4.470 -0.016 0.000 0.273 77 S C 1.159 175.813 174.600 0.091 0.000 1.339 77 S CA 0.264 58.501 58.200 0.062 0.000 1.028 77 S CB 1.319 64.563 63.200 0.073 0.000 0.906 77 S HN 0.560 nan 8.310 nan 0.000 0.528 78 K N 1.465 121.918 120.400 0.088 0.000 2.211 78 K HA -0.016 4.294 4.320 -0.016 0.000 0.203 78 K C 1.703 178.451 176.600 0.246 0.000 1.050 78 K CA 1.811 58.169 56.287 0.119 0.000 0.945 78 K CB -1.227 31.335 32.500 0.104 0.000 0.732 78 K HN 0.849 nan 8.250 nan 0.000 0.451 79 E N -0.008 120.356 120.200 0.274 0.000 2.150 79 E HA 0.046 4.386 4.350 -0.016 0.000 0.193 79 E C 2.192 179.021 176.600 0.380 0.000 0.985 79 E CA 1.201 57.858 56.400 0.428 0.000 0.814 79 E CB -0.052 29.797 29.700 0.247 0.000 0.752 79 E HN 0.603 nan 8.360 nan 0.000 0.466 80 A N -0.272 122.663 122.820 0.193 0.000 2.030 80 A HA 0.025 4.336 4.320 -0.016 0.000 0.215 80 A C 1.825 179.405 177.584 -0.008 0.000 1.164 80 A CA 0.118 52.218 52.037 0.104 0.000 0.697 80 A CB -0.461 18.588 19.000 0.081 0.000 0.827 80 A HN 0.271 nan 8.150 nan 0.000 0.457 81 F N 1.653 121.510 119.950 -0.156 0.000 2.095 81 F HA -0.072 4.446 4.527 -0.015 0.000 0.298 81 F C -0.795 174.781 175.800 -0.373 0.000 1.104 81 F CA 2.011 59.879 58.000 -0.219 0.000 1.232 81 F CB -0.904 37.982 39.000 -0.191 0.000 0.987 81 F HN 0.171 nan 8.300 nan 0.000 0.475 82 P HA -0.136 nan 4.420 nan 0.000 0.220 82 P C 1.898 178.802 177.300 -0.660 0.000 1.148 82 P CA 1.460 63.874 63.100 -1.143 0.000 0.803 82 P CB -0.101 30.152 31.700 -2.412 0.000 0.782 83 L N -1.525 119.458 121.223 -0.400 0.000 2.093 83 L HA -0.119 4.211 4.340 -0.016 0.000 0.208 83 L C 2.320 179.148 176.870 -0.070 0.000 1.085 83 L CA 1.216 56.019 54.840 -0.060 0.000 0.755 83 L CB -0.771 41.350 42.059 0.104 0.000 0.904 83 L HN -0.046 nan 8.230 nan 0.000 0.435 84 I N 0.188 120.630 120.570 -0.213 0.000 2.202 84 I HA -0.257 3.903 4.170 -0.016 0.000 0.242 84 I C 2.854 178.790 176.117 -0.301 0.000 1.091 84 I CA 1.185 62.338 61.300 -0.245 0.000 1.368 84 I CB -0.478 37.331 38.000 -0.318 0.000 1.058 84 I HN 0.178 nan 8.210 nan 0.000 0.410 85 A N 0.803 123.380 122.820 -0.406 0.000 1.902 85 A HA -0.165 4.146 4.320 -0.016 0.000 0.217 85 A C 2.536 180.036 177.584 -0.140 0.000 1.181 85 A CA 1.898 53.771 52.037 -0.274 0.000 0.623 85 A CB -0.821 18.058 19.000 -0.202 0.000 0.818 85 A HN 0.438 nan 8.150 nan 0.000 0.443 86 A N -0.185 122.517 122.820 -0.198 0.000 1.930 86 A HA 0.186 4.497 4.320 -0.016 0.000 0.217 86 A C 2.495 179.980 177.584 -0.165 0.000 1.175 86 A CA 1.970 53.731 52.037 -0.459 0.000 0.627 86 A CB -0.979 17.243 19.000 -1.297 0.000 0.815 86 A HN 1.047 nan 8.150 nan 0.000 0.443 87 A N -0.085 122.770 122.820 0.057 0.000 1.908 87 A HA -0.082 4.229 4.320 -0.016 0.000 0.218 87 A C 2.175 179.757 177.584 -0.004 0.000 1.181 87 A CA 1.578 53.715 52.037 0.167 0.000 0.627 87 A CB -0.606 18.442 19.000 0.081 0.000 0.818 87 A HN 0.481 nan 8.150 nan 0.000 0.445 88 L N -2.031 119.084 121.223 -0.179 0.000 2.056 88 L HA -0.186 4.144 4.340 -0.016 0.000 0.207 88 L C 2.654 179.401 176.870 -0.205 0.000 1.078 88 L CA 1.324 55.904 54.840 -0.433 0.000 0.749 88 L CB -0.606 40.834 42.059 -1.033 0.000 0.901 88 L HN 0.756 nan 8.230 nan 0.000 0.433 89 W N 1.684 122.881 121.300 -0.172 0.000 2.335 89 W HA -0.217 4.434 4.660 -0.015 0.000 0.311 89 W C 2.110 178.648 176.519 0.033 0.000 1.213 89 W CA 1.592 58.943 57.345 0.009 0.000 1.274 89 W CB 0.038 29.483 29.460 -0.025 0.000 1.148 89 W HN 0.217 nan 8.180 nan 0.000 0.498 90 E N 0.009 120.304 120.200 0.159 0.000 2.427 90 E HA -0.114 4.227 4.350 -0.016 0.000 0.196 90 E C 2.124 178.759 176.600 0.059 0.000 1.028 90 E CA 1.189 57.672 56.400 0.139 0.000 0.864 90 E CB -0.294 29.551 29.700 0.241 0.000 0.813 90 E HN 0.307 nan 8.360 nan 0.000 0.514 91 S N 0.146 115.857 115.700 0.018 0.000 2.507 91 S HA -0.007 4.453 4.470 -0.016 0.000 0.235 91 S C 1.576 176.163 174.600 -0.021 0.000 0.988 91 S CA 0.566 58.769 58.200 0.005 0.000 0.944 91 S CB -0.488 62.703 63.200 -0.015 0.000 0.762 91 S HN 0.249 nan 8.310 nan 0.000 0.526 92 G N 1.464 110.221 108.800 -0.073 0.000 2.386 92 G HA2 -0.248 3.703 3.960 -0.016 0.000 0.295 92 G HA3 -0.248 3.703 3.960 -0.016 0.000 0.295 92 G C -0.194 174.673 174.900 -0.054 0.000 0.979 92 G CA 0.368 45.405 45.100 -0.104 0.000 1.193 92 G HN 0.663 nan 8.290 nan 0.000 0.508 93 I N 1.932 122.497 120.570 -0.007 0.000 2.282 93 I HA 0.529 4.689 4.170 -0.016 0.000 0.290 93 I C 1.105 177.205 176.117 -0.027 0.000 1.090 93 I CA 0.082 61.403 61.300 0.035 0.000 1.231 93 I CB -0.058 38.037 38.000 0.159 0.000 1.434 93 I HN 0.570 nan 8.210 nan 0.000 0.487 98 S N 0.746 116.395 115.700 -0.085 0.000 2.786 98 S HA 0.904 5.364 4.470 -0.016 0.000 0.302 98 S C -2.525 172.003 174.600 -0.120 0.000 1.080 98 S CA -0.961 57.184 58.200 -0.092 0.000 0.925 98 S CB 0.007 63.169 63.200 -0.064 0.000 1.325 98 S HN 0.377 nan 8.310 nan 0.000 0.576 99 P HA 0.370 nan 4.420 nan 0.000 0.269 99 P C -0.990 176.241 177.300 -0.115 0.000 1.217 99 P CA -0.160 62.856 63.100 -0.140 0.000 0.783 99 P CB 0.535 32.182 31.700 -0.087 0.000 0.898 100 V N 1.368 121.206 119.914 -0.126 0.000 2.555 100 V HA 0.277 4.388 4.120 -0.016 0.000 0.302 100 V C -0.841 175.266 176.094 0.021 0.000 1.038 100 V CA -0.726 61.548 62.300 -0.044 0.000 0.887 100 V CB 1.607 33.416 31.823 -0.025 0.000 0.991 100 V HN 0.396 nan 8.190 nan 0.000 0.434 101 D N 5.145 125.561 120.400 0.026 0.000 2.277 101 D HA 0.522 5.153 4.640 -0.016 0.000 0.249 101 D C -0.624 175.711 176.300 0.058 0.000 1.134 101 D CA 0.251 54.275 54.000 0.041 0.000 0.863 101 D CB 1.583 42.397 40.800 0.023 0.000 1.143 101 D HN 0.347 nan 8.370 nan 0.000 0.458 102 L N 2.482 123.747 121.223 0.071 0.000 2.362 102 L HA 0.469 4.799 4.340 -0.016 0.000 0.271 102 L C -0.932 175.965 176.870 0.044 0.000 1.002 102 L CA -0.886 53.995 54.840 0.069 0.000 0.818 102 L CB 2.278 44.394 42.059 0.095 0.000 1.298 102 L HN 0.112 nan 8.230 nan 0.000 0.420 103 V N 4.893 124.828 119.914 0.035 0.000 2.409 103 V HA 0.490 4.601 4.120 -0.016 0.000 0.291 103 V C -0.092 176.015 176.094 0.021 0.000 1.020 103 V CA -0.529 61.786 62.300 0.026 0.000 0.848 103 V CB 1.622 33.461 31.823 0.026 0.000 0.990 103 V HN 0.494 nan 8.190 nan 0.000 0.430 104 I N 3.971 124.548 120.570 0.011 0.000 2.336 104 I HA 0.518 4.679 4.170 -0.016 0.000 0.292 104 I C 0.878 176.998 176.117 0.005 0.000 0.991 104 I CA -0.231 61.071 61.300 0.003 0.000 1.227 104 I CB 1.664 39.654 38.000 -0.017 0.000 1.366 104 I HN 0.719 nan 8.210 nan 0.000 0.466 105 G N 3.860 112.678 108.800 0.029 0.000 2.322 105 G HA2 0.506 4.457 3.960 -0.016 0.000 0.309 105 G HA3 0.506 4.457 3.960 -0.016 0.000 0.309 105 G C -0.582 174.328 174.900 0.017 0.000 1.121 105 G CA -0.079 45.045 45.100 0.040 0.000 0.886 105 G HN 0.557 nan 8.290 nan 0.000 0.447 106 S N 0.375 115.966 115.700 -0.182 0.000 2.903 106 S HA 0.955 5.415 4.470 -0.016 0.000 0.314 106 S C 0.059 174.003 174.600 -1.092 0.000 1.177 106 S CA 0.117 58.050 58.200 -0.444 0.000 0.859 106 S CB 1.607 64.684 63.200 -0.205 0.000 1.265 106 S HN 1.452 nan 8.310 nan 0.000 0.584 107 G N -0.486 107.716 108.800 -0.997 0.000 2.548 107 G HA2 0.602 4.552 3.960 -0.016 0.000 0.301 107 G HA3 0.602 4.552 3.960 -0.016 0.000 0.301 107 G C -1.311 173.496 174.900 -0.155 0.000 1.349 107 G CA 0.070 44.778 45.100 -0.653 0.000 0.792 107 G HN 0.832 nan 8.290 nan 0.000 0.481 108 T N -0.192 114.399 114.554 0.060 0.000 2.893 108 T HA 0.612 4.953 4.350 -0.016 0.000 0.337 108 T C -3.054 171.764 174.700 0.197 0.000 1.587 108 T CA -0.532 61.631 62.100 0.105 0.000 1.066 108 T CB 1.936 70.815 68.868 0.020 0.000 1.414 108 T HN 0.339 nan 8.240 nan 0.000 0.488 109 P HA 0.082 nan 4.420 nan 0.000 0.265 109 P C 0.826 178.225 177.300 0.164 0.000 1.187 109 P CA -0.232 62.942 63.100 0.124 0.000 0.766 109 P CB 0.394 32.148 31.700 0.090 0.000 0.820 110 L N 4.333 125.611 121.223 0.091 0.000 2.079 110 L HA -0.094 4.236 4.340 -0.016 0.000 0.210 110 L C 2.162 179.091 176.870 0.099 0.000 1.081 110 L CA 2.553 57.423 54.840 0.051 0.000 0.752 110 L CB -1.497 40.539 42.059 -0.039 0.000 0.896 110 L HN 0.524 nan 8.230 nan 0.000 0.433 111 G N -2.202 106.644 108.800 0.077 0.000 2.443 111 G HA2 -0.193 3.758 3.960 -0.016 0.000 0.219 111 G HA3 -0.193 3.758 3.960 -0.016 0.000 0.219 111 G C 1.090 176.038 174.900 0.080 0.000 1.131 111 G CA 1.044 46.185 45.100 0.068 0.000 0.775 111 G HN 0.518 nan 8.290 nan 0.000 0.547 112 T N -3.068 111.545 114.554 0.099 0.000 3.296 112 T HA 0.280 4.621 4.350 -0.016 0.000 0.285 112 T C 1.331 176.090 174.700 0.097 0.000 1.014 112 T CA -0.588 61.559 62.100 0.078 0.000 0.920 112 T CB -0.122 68.773 68.868 0.044 0.000 1.143 112 T HN 0.026 nan 8.240 nan 0.000 0.522 113 F N 3.559 123.506 119.950 -0.005 0.000 2.043 113 F HA -0.187 4.331 4.527 -0.014 0.000 0.297 113 F C 1.694 177.485 175.800 -0.014 0.000 1.118 113 F CA 1.982 59.974 58.000 -0.013 0.000 1.202 113 F CB -0.209 38.783 39.000 -0.013 0.000 0.965 113 F HN 0.178 nan 8.300 nan 0.000 0.482 114 D N 0.200 120.619 120.400 0.032 0.000 2.144 114 D HA -0.158 4.473 4.640 -0.016 0.000 0.200 114 D C 2.491 178.720 176.300 -0.118 0.000 0.978 114 D CA 1.426 55.381 54.000 -0.076 0.000 0.833 114 D CB -0.450 40.372 40.800 0.037 0.000 0.961 114 D HN 0.356 nan 8.370 nan 0.000 0.470 115 L N 0.968 122.151 121.223 -0.067 0.000 2.093 115 L HA -0.121 4.210 4.340 -0.016 0.000 0.208 115 L C 2.442 179.255 176.870 -0.095 0.000 1.085 115 L CA 0.926 55.729 54.840 -0.062 0.000 0.755 115 L CB -0.119 41.923 42.059 -0.028 0.000 0.904 115 L HN -0.113 nan 8.230 nan 0.000 0.435 116 E N -0.415 119.710 120.200 -0.125 0.000 2.158 116 E HA -0.098 4.242 4.350 -0.016 0.000 0.191 116 E C 2.365 178.840 176.600 -0.208 0.000 0.982 116 E CA 0.790 57.111 56.400 -0.132 0.000 0.823 116 E CB -0.077 29.564 29.700 -0.099 0.000 0.766 116 E HN 0.270 nan 8.360 nan 0.000 0.468 117 V N 1.773 121.473 119.914 -0.356 0.000 2.295 117 V HA -0.245 3.865 4.120 -0.016 0.000 0.246 117 V C 2.553 178.516 176.094 -0.218 0.000 1.049 117 V CA 1.864 63.928 62.300 -0.394 0.000 1.024 117 V CB -0.400 31.032 31.823 -0.652 0.000 0.648 117 V HN 0.203 nan 8.190 nan 0.000 0.447 118 K N 0.271 120.568 120.400 -0.173 0.000 2.032 118 K HA -0.192 4.118 4.320 -0.016 0.000 0.209 118 K C 2.170 178.720 176.600 -0.082 0.000 1.048 118 K CA 1.698 57.922 56.287 -0.104 0.000 0.927 118 K CB -0.368 32.086 32.500 -0.077 0.000 0.712 118 K HN 0.421 nan 8.250 nan 0.000 0.441 119 A N 0.737 123.509 122.820 -0.080 0.000 1.972 119 A HA -0.066 4.245 4.320 -0.016 0.000 0.219 119 A C 2.244 179.797 177.584 -0.051 0.000 1.169 119 A CA 1.748 53.752 52.037 -0.057 0.000 0.635 119 A CB -0.633 18.339 19.000 -0.047 0.000 0.810 119 A HN 0.495 nan 8.150 nan 0.000 0.446 120 A N -0.099 122.679 122.820 -0.070 0.000 1.897 120 A HA -0.094 4.217 4.320 -0.016 0.000 0.215 120 A C 2.090 179.648 177.584 -0.043 0.000 1.181 120 A CA 1.620 53.624 52.037 -0.055 0.000 0.620 120 A CB -0.365 18.583 19.000 -0.087 0.000 0.821 120 A HN 0.518 nan 8.150 nan 0.000 0.443 121 K N -0.124 120.240 120.400 -0.059 0.000 2.057 121 K HA -0.133 4.178 4.320 -0.016 0.000 0.207 121 K C 1.900 178.486 176.600 -0.024 0.000 1.049 121 K CA 1.430 57.692 56.287 -0.041 0.000 0.931 121 K CB -0.142 32.328 32.500 -0.050 0.000 0.714 121 K HN 0.499 nan 8.250 nan 0.000 0.440 122 E N 0.444 120.627 120.200 -0.030 0.000 2.110 122 E HA -0.161 4.180 4.350 -0.016 0.000 0.193 122 E C 1.994 178.583 176.600 -0.018 0.000 0.988 122 E CA 1.183 57.568 56.400 -0.024 0.000 0.804 122 E CB -0.059 29.623 29.700 -0.030 0.000 0.745 122 E HN 0.323 nan 8.360 nan 0.000 0.458 123 A N 0.294 123.106 122.820 -0.013 0.000 2.021 123 A HA 0.047 4.358 4.320 -0.016 0.000 0.216 123 A C 2.058 179.672 177.584 0.050 0.000 1.163 123 A CA 0.723 52.759 52.037 -0.002 0.000 0.676 123 A CB 0.030 19.032 19.000 0.003 0.000 0.818 123 A HN 0.136 nan 8.150 nan 0.000 0.453 124 L N -2.153 119.100 121.223 0.050 0.000 2.806 124 L HA 0.242 4.572 4.340 -0.016 0.000 0.242 124 L C 0.770 177.668 176.870 0.048 0.000 1.068 124 L CA -0.132 54.754 54.840 0.076 0.000 0.923 124 L CB 0.165 42.260 42.059 0.060 0.000 1.364 124 L HN 0.272 nan 8.230 nan 0.000 0.511 125 E N 1.363 121.576 120.200 0.022 0.000 2.360 125 E HA 0.016 4.356 4.350 -0.016 0.000 0.269 125 E C -0.194 176.418 176.600 0.021 0.000 1.022 125 E CA 0.020 56.429 56.400 0.016 0.000 0.887 125 E CB 0.343 30.043 29.700 0.001 0.000 0.990 125 E HN 0.152 nan 8.360 nan 0.000 0.426 126 N N 2.341 121.055 118.700 0.025 0.000 2.727 126 N HA -0.183 4.548 4.740 -0.016 0.000 0.249 126 N C -1.511 174.020 175.510 0.035 0.000 1.048 126 N CA 0.893 53.959 53.050 0.027 0.000 0.714 126 N CB -0.182 38.316 38.487 0.017 0.000 0.959 126 N HN 0.325 nan 8.380 nan 0.000 0.544 127 K N -0.256 120.174 120.400 0.051 0.000 2.340 127 K HA 0.690 5.001 4.320 -0.016 0.000 0.244 127 K C -0.499 176.153 176.600 0.086 0.000 0.973 127 K CA -0.793 55.534 56.287 0.066 0.000 0.828 127 K CB 2.120 34.671 32.500 0.085 0.000 1.226 127 K HN -0.014 nan 8.250 nan 0.000 0.437 128 V N 1.676 121.645 119.914 0.091 0.000 2.459 128 V HA 0.514 4.625 4.120 -0.016 0.000 0.295 128 V C -0.936 175.249 176.094 0.151 0.000 1.029 128 V CA -0.828 61.538 62.300 0.110 0.000 0.874 128 V CB 1.096 32.963 31.823 0.074 0.000 0.985 128 V HN 0.534 nan 8.190 nan 0.000 0.438 129 L N 5.577 126.919 121.223 0.199 0.000 2.287 129 L HA 0.534 4.865 4.340 -0.016 0.000 0.287 129 L C -0.017 177.004 176.870 0.251 0.000 1.022 129 L CA -0.231 54.749 54.840 0.234 0.000 0.814 129 L CB 1.787 43.961 42.059 0.191 0.000 1.217 129 L HN 0.707 nan 8.230 nan 0.000 0.420 130 T N 3.062 117.731 114.554 0.193 0.000 2.772 130 T HA 0.457 4.798 4.350 -0.016 0.000 0.288 130 T C -0.094 174.703 174.700 0.162 0.000 0.994 130 T CA -0.323 61.863 62.100 0.143 0.000 0.951 130 T CB 1.683 70.599 68.868 0.081 0.000 0.933 130 T HN 0.197 nan 8.240 nan 0.000 0.447 131 V N 4.184 124.225 119.914 0.212 0.000 2.384 131 V HA 0.457 4.568 4.120 -0.016 0.000 0.287 131 V C 0.363 176.504 176.094 0.079 0.000 1.020 131 V CA -0.802 61.612 62.300 0.189 0.000 0.850 131 V CB 1.763 33.813 31.823 0.377 0.000 0.987 131 V HN 0.885 nan 8.190 nan 0.000 0.436 132 T N 3.922 118.378 114.554 -0.164 0.000 2.829 132 T HA 0.736 5.077 4.350 -0.016 0.000 0.282 132 T C 0.483 174.708 174.700 -0.792 0.000 0.990 132 T CA -0.028 61.782 62.100 -0.484 0.000 1.028 132 T CB 1.702 70.138 68.868 -0.721 0.000 0.951 132 T HN 0.983 nan 8.240 nan 0.000 0.460 133 G N 2.346 110.599 108.800 -0.912 0.000 3.166 133 G HA2 0.672 4.622 3.960 -0.016 0.000 0.267 133 G HA3 0.672 4.622 3.960 -0.016 0.000 0.267 133 G C -3.038 171.650 174.900 -0.353 0.000 1.256 133 G CA -1.673 42.886 45.100 -0.902 0.000 0.859 133 G HN 0.394 nan 8.290 nan 0.000 0.590 134 P HA 0.060 nan 4.420 nan 0.000 0.263 134 P C -0.319 177.032 177.300 0.086 0.000 1.162 134 P CA 0.972 64.151 63.100 0.131 0.000 0.758 134 P CB 0.290 32.099 31.700 0.183 0.000 0.773 135 E N 1.593 121.862 120.200 0.114 0.000 3.496 135 E HA -0.270 4.071 4.350 -0.016 0.000 0.300 135 E C 1.015 177.583 176.600 -0.054 0.000 0.877 135 E CA 1.217 57.658 56.400 0.068 0.000 1.050 135 E CB -2.414 27.318 29.700 0.054 0.000 1.532 135 E HN 0.935 nan 8.360 nan 0.000 0.447 136 G N 1.152 109.741 108.800 -0.353 0.000 2.168 136 G HA2 -0.402 3.548 3.960 -0.016 0.000 0.257 136 G HA3 -0.402 3.548 3.960 -0.016 0.000 0.257 136 G C 0.048 174.705 174.900 -0.406 0.000 0.997 136 G CA 0.878 45.566 45.100 -0.687 0.000 0.708 136 G HN 0.496 nan 8.290 nan 0.000 0.520 137 E N -0.033 120.036 120.200 -0.217 0.000 2.384 137 E HA 0.362 4.702 4.350 -0.016 0.000 0.266 137 E C -0.035 176.550 176.600 -0.025 0.000 1.012 137 E CA -0.292 56.080 56.400 -0.046 0.000 0.901 137 E CB 0.675 30.436 29.700 0.101 0.000 0.967 137 E HN 0.148 nan 8.360 nan 0.000 0.435 138 V N 6.131 126.026 119.914 -0.032 0.000 2.384 138 V HA 0.375 4.485 4.120 -0.016 0.000 0.287 138 V C -0.075 176.012 176.094 -0.011 0.000 1.020 138 V CA -0.596 61.694 62.300 -0.017 0.000 0.850 138 V CB 1.338 33.119 31.823 -0.070 0.000 0.987 138 V HN 0.647 nan 8.190 nan 0.000 0.436 139 R N 3.678 124.206 120.500 0.046 0.000 2.445 139 R HA 0.567 4.897 4.340 -0.016 0.000 0.308 139 R C -0.657 175.423 176.300 -0.367 0.000 0.961 139 R CA -0.584 55.376 56.100 -0.232 0.000 0.862 139 R CB 2.310 32.441 30.300 -0.281 0.000 1.144 139 R HN 0.742 nan 8.270 nan 0.000 0.447 140 Q N 3.324 122.810 119.800 -0.523 0.000 2.316 140 Q HA 0.378 4.709 4.340 -0.016 0.000 0.264 140 Q C -1.536 174.130 176.000 -0.557 0.000 0.987 140 Q CA -0.590 55.003 55.803 -0.349 0.000 0.852 140 Q CB 1.064 29.705 28.738 -0.163 0.000 1.287 140 Q HN 0.475 nan 8.270 nan 0.000 0.448 141 F N 2.815 122.776 119.950 0.018 0.000 2.445 141 F HA 0.312 4.829 4.527 -0.016 0.000 0.348 141 F C 0.114 175.923 175.800 0.015 0.000 1.125 141 F CA -1.023 56.982 58.000 0.009 0.000 0.983 141 F CB 1.300 40.303 39.000 0.006 0.000 1.198 141 F HN 0.465 nan 8.300 nan 0.000 0.436 142 N N 4.472 123.257 118.700 0.141 0.000 2.415 142 N HA 0.278 5.008 4.740 -0.016 0.000 0.246 142 N C -0.596 174.972 175.510 0.097 0.000 1.078 142 N CA -0.139 52.968 53.050 0.096 0.000 0.942 142 N CB 0.461 38.979 38.487 0.051 0.000 1.140 142 N HN 0.561 nan 8.380 nan 0.000 0.501 143 I N 3.224 123.849 120.570 0.090 0.000 2.294 143 I HA 0.016 4.176 4.170 -0.016 0.000 0.295 143 I C 1.662 177.806 176.117 0.046 0.000 1.098 143 I CA -0.173 61.166 61.300 0.065 0.000 1.277 143 I CB 0.462 38.497 38.000 0.058 0.000 1.434 143 I HN 0.557 nan 8.210 nan 0.000 0.498 144 T N 2.747 117.324 114.554 0.039 0.000 3.009 144 T HA 0.057 4.397 4.350 -0.016 0.000 0.258 144 T C 0.870 175.583 174.700 0.021 0.000 1.063 144 T CA 0.232 62.349 62.100 0.028 0.000 1.139 144 T CB 0.239 69.123 68.868 0.026 0.000 0.890 144 T HN 0.523 nan 8.240 nan 0.000 0.471 145 R N -0.447 120.064 120.500 0.019 0.000 2.604 145 R HA 0.621 4.952 4.340 -0.016 0.000 0.270 145 R C -2.410 173.893 176.300 0.006 0.000 1.052 145 R CA -0.960 55.148 56.100 0.012 0.000 0.902 145 R CB 1.640 31.948 30.300 0.013 0.000 1.233 145 R HN 0.215 nan 8.270 nan 0.000 0.455 146 L N 5.802 127.022 121.223 -0.005 0.000 2.319 146 L HA 0.525 4.856 4.340 -0.016 0.000 0.281 146 L C -1.041 175.816 176.870 -0.022 0.000 1.005 146 L CA -0.512 54.317 54.840 -0.019 0.000 0.828 146 L CB 1.174 43.214 42.059 -0.031 0.000 1.227 146 L HN 0.566 nan 8.230 nan 0.000 0.415 150 P HA 0.052 nan 4.420 nan 0.000 0.269 150 P C -0.549 176.817 177.300 0.110 0.000 1.209 150 P CA -0.283 62.747 63.100 -0.118 0.000 0.776 150 P CB 0.580 32.027 31.700 -0.421 0.000 0.876 151 Q N 1.244 121.140 119.800 0.159 0.000 2.300 151 Q HA 0.273 4.604 4.340 -0.016 0.000 0.280 151 Q C 1.244 177.286 176.000 0.070 0.000 1.033 151 Q CA 1.391 57.310 55.803 0.193 0.000 0.903 151 Q CB -0.367 28.456 28.738 0.143 0.000 1.195 151 Q HN 0.788 nan 8.270 nan 0.000 0.386 152 G N 1.829 110.653 108.800 0.040 0.000 2.420 152 G HA2 -0.320 3.631 3.960 -0.016 0.000 0.221 152 G HA3 -0.320 3.631 3.960 -0.016 0.000 0.221 152 G C 0.709 175.604 174.900 -0.008 0.000 1.117 152 G CA 0.181 45.270 45.100 -0.018 0.000 0.657 152 G HN 0.554 nan 8.290 nan 0.000 0.512 153 V N 2.290 122.215 119.914 0.018 0.000 2.407 153 V HA 0.034 4.145 4.120 -0.016 0.000 0.248 153 V C 3.130 179.263 176.094 0.066 0.000 1.055 153 V CA 3.131 65.447 62.300 0.026 0.000 1.049 153 V CB -1.199 30.624 31.823 -0.001 0.000 0.662 153 V HN 0.895 nan 8.190 nan 0.000 0.455 154 G N -0.047 108.821 108.800 0.112 0.000 2.491 154 G HA2 -0.299 3.652 3.960 -0.016 0.000 0.218 154 G HA3 -0.299 3.652 3.960 -0.016 0.000 0.218 154 G C 1.778 176.640 174.900 -0.064 0.000 1.180 154 G CA 1.261 46.339 45.100 -0.038 0.000 0.774 154 G HN 0.626 nan 8.290 nan 0.000 0.562 155 A N 0.981 123.760 122.820 -0.069 0.000 1.902 155 A HA 0.279 4.589 4.320 -0.016 0.000 0.217 155 A C 2.819 180.446 177.584 0.071 0.000 1.181 155 A CA 2.334 54.375 52.037 0.006 0.000 0.623 155 A CB -0.757 18.233 19.000 -0.018 0.000 0.818 155 A HN 0.872 nan 8.150 nan 0.000 0.443 156 A N -0.339 122.500 122.820 0.032 0.000 1.930 156 A HA 0.010 4.320 4.320 -0.016 0.000 0.217 156 A C 2.153 179.757 177.584 0.033 0.000 1.175 156 A CA 1.387 53.439 52.037 0.024 0.000 0.627 156 A CB -0.548 18.456 19.000 0.007 0.000 0.815 156 A HN 0.465 nan 8.150 nan 0.000 0.443 157 L N -1.893 119.363 121.223 0.055 0.000 2.083 157 L HA -0.186 4.144 4.340 -0.016 0.000 0.209 157 L C 2.604 179.528 176.870 0.091 0.000 1.083 157 L CA 1.700 56.580 54.840 0.065 0.000 0.752 157 L CB -0.649 41.461 42.059 0.084 0.000 0.899 157 L HN 0.612 nan 8.230 nan 0.000 0.433 158 Y N 0.968 121.257 120.300 -0.018 0.000 2.114 158 Y HA -0.248 4.303 4.550 0.001 0.000 0.284 158 Y C 2.294 178.187 175.900 -0.012 0.000 1.143 158 Y CA 1.488 59.577 58.100 -0.018 0.000 1.135 158 Y CB -0.462 37.977 38.460 -0.035 0.000 0.980 158 Y HN -0.019 nan 8.280 nan 0.000 0.499 159 L N -0.519 120.595 121.223 -0.182 0.000 2.046 159 L HA -0.210 4.121 4.340 -0.016 0.000 0.208 159 L C 2.498 179.262 176.870 -0.176 0.000 1.077 159 L CA 1.341 56.021 54.840 -0.267 0.000 0.747 159 L CB -0.852 41.139 42.059 -0.112 0.000 0.896 159 L HN 0.352 nan 8.230 nan 0.000 0.432 160 L N 0.298 121.469 121.223 -0.086 0.000 2.017 160 L HA -0.216 4.114 4.340 -0.016 0.000 0.208 160 L C 1.929 178.758 176.870 -0.067 0.000 1.073 160 L CA 2.006 56.812 54.840 -0.057 0.000 0.745 160 L CB -0.703 41.344 42.059 -0.020 0.000 0.894 160 L HN 0.238 nan 8.230 nan 0.000 0.432 161 N N -1.214 117.448 118.700 -0.064 0.000 2.309 161 N HA -0.154 4.577 4.740 -0.016 0.000 0.182 161 N C 1.481 176.935 175.510 -0.094 0.000 1.018 161 N CA 0.789 53.810 53.050 -0.049 0.000 0.876 161 N CB -0.049 38.440 38.487 0.004 0.000 0.972 161 N HN 0.444 nan 8.380 nan 0.000 0.434 162 Q N -0.426 119.258 119.800 -0.194 0.000 2.432 162 Q HA 0.089 4.420 4.340 -0.016 0.000 0.205 162 Q C 1.197 177.117 176.000 -0.133 0.000 0.945 162 Q CA 0.665 56.344 55.803 -0.207 0.000 0.924 162 Q CB 0.491 28.998 28.738 -0.385 0.000 1.016 162 Q HN 0.489 nan 8.270 nan 0.000 0.503 163 G N 0.875 109.610 108.800 -0.108 0.000 2.141 163 G HA2 -0.269 3.682 3.960 -0.016 0.000 0.242 163 G HA3 -0.269 3.682 3.960 -0.016 0.000 0.242 163 G C 0.834 175.692 174.900 -0.070 0.000 0.982 163 G CA 0.459 45.517 45.100 -0.071 0.000 0.662 163 G HN 0.399 nan 8.290 nan 0.000 0.527 164 I N 0.693 121.206 120.570 -0.096 0.000 2.584 164 I HA 0.211 4.371 4.170 -0.016 0.000 0.255 164 I C 1.716 177.801 176.117 -0.053 0.000 1.145 164 I CA 1.112 62.365 61.300 -0.078 0.000 1.462 164 I CB -0.087 37.851 38.000 -0.104 0.000 1.102 164 I HN 0.513 nan 8.210 nan 0.000 0.433 165 I N -0.628 119.910 120.570 -0.053 0.000 2.910 165 I HA 0.570 4.731 4.170 -0.016 0.000 0.310 165 I C -0.781 175.320 176.117 -0.026 0.000 1.043 165 I CA -0.648 60.634 61.300 -0.030 0.000 1.053 165 I CB 2.030 40.019 38.000 -0.019 0.000 1.242 165 I HN 0.018 nan 8.210 nan 0.000 0.452 166 E N 2.453 122.644 120.200 -0.015 0.000 2.340 166 E HA 0.374 4.714 4.350 -0.016 0.000 0.273 166 E C -1.494 175.104 176.600 -0.004 0.000 0.891 166 E CA -0.990 55.403 56.400 -0.012 0.000 0.757 166 E CB 1.800 31.492 29.700 -0.013 0.000 1.231 166 E HN 0.631 nan 8.360 nan 0.000 0.439 167 Q N 2.009 121.808 119.800 -0.002 0.000 2.289 167 Q HA 0.058 4.388 4.340 -0.016 0.000 0.273 167 Q C -0.369 175.632 176.000 0.002 0.000 1.029 167 Q CA 0.580 56.385 55.803 0.004 0.000 0.896 167 Q CB 0.633 29.375 28.738 0.005 0.000 1.182 167 Q HN 0.605 nan 8.270 nan 0.000 0.385 168 Q N 0.995 120.798 119.800 0.004 0.000 2.738 168 Q HA 0.544 4.875 4.340 -0.016 0.000 0.301 168 Q C -2.958 173.039 176.000 -0.006 0.000 0.901 168 Q CA -2.178 53.623 55.803 -0.003 0.000 0.756 168 Q CB 0.767 29.500 28.738 -0.007 0.000 1.463 168 Q HN 0.230 nan 8.270 nan 0.000 0.432 169 P HA 0.447 nan 4.420 nan 0.000 0.268 169 P C -0.169 177.094 177.300 -0.063 0.000 1.204 169 P CA 1.206 64.283 63.100 -0.039 0.000 0.768 169 P CB 0.625 32.297 31.700 -0.047 0.000 0.842 170 G N 1.110 109.846 108.800 -0.108 0.000 2.381 170 G HA2 0.109 4.060 3.960 -0.016 0.000 0.672 170 G HA3 0.109 4.060 3.960 -0.016 0.000 0.672 170 G C -2.046 172.845 174.900 -0.015 0.000 1.324 170 G CA -0.955 44.045 45.100 -0.167 0.000 0.975 170 G HN 0.214 nan 8.290 nan 0.000 0.593 171 Y N -0.003 120.294 120.300 -0.005 0.000 2.409 171 Y HA 0.714 5.254 4.550 -0.017 0.000 0.339 171 Y C 1.054 176.948 175.900 -0.011 0.000 1.033 171 Y CA -0.803 57.292 58.100 -0.008 0.000 1.094 171 Y CB 1.979 40.436 38.460 -0.005 0.000 1.210 171 Y HN 0.976 nan 8.280 nan 0.000 0.456 172 G N 1.052 109.942 108.800 0.150 0.000 2.371 172 G HA2 0.559 4.510 3.960 -0.016 0.000 0.326 172 G HA3 0.559 4.510 3.960 -0.016 0.000 0.326 172 G C -1.613 173.299 174.900 0.020 0.000 1.127 172 G CA -0.651 44.488 45.100 0.065 0.000 0.885 172 G HN 0.407 nan 8.290 nan 0.000 0.477 173 V N 2.227 122.139 119.914 -0.003 0.000 2.407 173 V HA 0.289 4.400 4.120 -0.016 0.000 0.291 173 V C -0.133 175.912 176.094 -0.082 0.000 1.018 173 V CA -0.708 61.559 62.300 -0.055 0.000 0.842 173 V CB 1.541 33.333 31.823 -0.051 0.000 0.996 173 V HN 0.535 nan 8.190 nan 0.000 0.426 174 V N 6.808 126.660 119.914 -0.104 0.000 2.385 174 V HA 0.440 4.551 4.120 -0.016 0.000 0.269 174 V C -0.016 175.978 176.094 -0.166 0.000 1.043 174 V CA -0.160 62.078 62.300 -0.104 0.000 0.906 174 V CB 1.268 33.044 31.823 -0.079 0.000 0.995 174 V HN 0.692 nan 8.190 nan 0.000 0.467 175 I N 4.318 124.781 120.570 -0.178 0.000 2.371 175 I HA 0.342 4.503 4.170 -0.016 0.000 0.282 175 I C -0.445 175.588 176.117 -0.140 0.000 1.031 175 I CA -0.218 60.922 61.300 -0.267 0.000 1.180 175 I CB 1.345 39.009 38.000 -0.559 0.000 1.336 175 I HN 0.473 nan 8.210 nan 0.000 0.467 176 D N 6.853 127.181 120.400 -0.120 0.000 2.443 176 D HA 0.233 4.863 4.640 -0.016 0.000 0.221 176 D C -0.649 175.634 176.300 -0.027 0.000 1.097 176 D CA -0.294 53.670 54.000 -0.060 0.000 0.865 176 D CB 1.526 42.284 40.800 -0.069 0.000 1.034 176 D HN 0.100 nan 8.370 nan 0.000 0.511 177 V N 4.377 124.306 119.914 0.026 0.000 2.320 177 V HA 0.574 4.684 4.120 -0.016 0.000 0.265 177 V C 1.259 177.374 176.094 0.035 0.000 1.048 177 V CA -0.428 61.910 62.300 0.063 0.000 0.865 177 V CB 0.858 32.768 31.823 0.146 0.000 1.043 177 V HN 0.547 nan 8.190 nan 0.000 0.474 178 G N 3.232 112.053 108.800 0.035 0.000 2.702 178 G HA2 0.407 4.358 3.960 -0.016 0.000 0.254 178 G HA3 0.407 4.358 3.960 -0.016 0.000 0.254 178 G C 0.987 175.930 174.900 0.071 0.000 1.380 178 G CA 0.323 45.431 45.100 0.014 0.000 1.042 178 G HN 0.613 nan 8.290 nan 0.000 0.557 179 S N -0.872 114.886 115.700 0.096 0.000 2.395 179 S HA 0.007 4.467 4.470 -0.016 0.000 0.225 179 S C 1.871 176.592 174.600 0.201 0.000 1.027 179 S CA 0.705 59.000 58.200 0.158 0.000 0.965 179 S CB 0.057 63.368 63.200 0.185 0.000 0.812 179 S HN 0.430 nan 8.310 nan 0.000 0.482 180 R N 0.833 121.501 120.500 0.280 0.000 2.521 180 R HA 0.255 4.586 4.340 -0.016 0.000 0.289 180 R C -0.131 176.250 176.300 0.135 0.000 0.936 180 R CA 0.644 56.846 56.100 0.171 0.000 1.089 180 R CB 1.234 31.584 30.300 0.084 0.000 1.348 180 R HN 0.549 nan 8.270 nan 0.000 0.536 181 T N -2.825 111.851 114.554 0.203 0.000 2.896 181 T HA 0.571 4.912 4.350 -0.016 0.000 0.297 181 T C -0.425 174.342 174.700 0.112 0.000 1.108 181 T CA -0.717 61.467 62.100 0.139 0.000 1.004 181 T CB 2.606 71.571 68.868 0.162 0.000 1.159 181 T HN -0.208 nan 8.240 nan 0.000 0.499 182 T N 1.892 116.485 114.554 0.065 0.000 2.841 182 T HA 0.583 4.924 4.350 -0.016 0.000 0.285 182 T C -1.458 173.211 174.700 -0.052 0.000 0.991 182 T CA -0.584 61.524 62.100 0.014 0.000 0.966 182 T CB 1.287 70.167 68.868 0.020 0.000 0.962 182 T HN 0.686 nan 8.240 nan 0.000 0.438 183 D N 1.540 121.882 120.400 -0.097 0.000 2.217 183 D HA 0.538 5.169 4.640 -0.016 0.000 0.243 183 D C -0.717 175.403 176.300 -0.300 0.000 1.054 183 D CA -0.252 53.641 54.000 -0.178 0.000 0.838 183 D CB 1.602 42.344 40.800 -0.096 0.000 1.162 183 D HN 0.188 nan 8.370 nan 0.000 0.472 184 V N 3.222 122.821 119.914 -0.526 0.000 2.334 184 V HA 0.337 4.448 4.120 -0.016 0.000 0.281 184 V C -0.633 175.190 176.094 -0.451 0.000 1.016 184 V CA -0.787 61.151 62.300 -0.603 0.000 0.832 184 V CB 1.184 32.373 31.823 -1.057 0.000 0.999 184 V HN 0.388 nan 8.190 nan 0.000 0.439 185 L N 5.121 126.183 121.223 -0.269 0.000 2.280 185 L HA 0.626 4.956 4.340 -0.016 0.000 0.287 185 L C 0.284 177.057 176.870 -0.162 0.000 1.023 185 L CA 0.488 55.217 54.840 -0.185 0.000 0.819 185 L CB 1.725 43.705 42.059 -0.131 0.000 1.212 185 L HN 0.627 nan 8.230 nan 0.000 0.420 186 T N 6.602 121.060 114.554 -0.161 0.000 2.771 186 T HA 0.473 4.813 4.350 -0.016 0.000 0.291 186 T C -0.402 174.180 174.700 -0.196 0.000 0.954 186 T CA 0.003 61.996 62.100 -0.179 0.000 1.045 186 T CB 0.695 69.422 68.868 -0.236 0.000 0.917 186 T HN 0.522 nan 8.240 nan 0.000 0.484 187 I N 3.574 124.058 120.570 -0.143 0.000 2.509 187 I HA 0.414 4.575 4.170 -0.016 0.000 0.293 187 I C -0.570 175.540 176.117 -0.011 0.000 1.020 187 I CA -0.993 60.253 61.300 -0.089 0.000 1.088 187 I CB 1.636 39.609 38.000 -0.046 0.000 1.267 187 I HN 0.395 nan 8.210 nan 0.000 0.430 188 N N 7.854 126.565 118.700 0.020 0.000 2.420 188 N HA 0.280 5.010 4.740 -0.016 0.000 0.262 188 N C -0.549 175.021 175.510 0.101 0.000 1.144 188 N CA -0.021 53.128 53.050 0.165 0.000 0.952 188 N CB 0.449 39.023 38.487 0.145 0.000 1.081 188 N HN 0.547 nan 8.380 nan 0.000 0.480 194 P HA 0.031 nan 4.420 nan 0.000 0.269 194 P C -0.428 176.802 177.300 -0.117 0.000 1.209 194 P CA -0.253 62.775 63.100 -0.119 0.000 0.776 194 P CB 0.556 32.170 31.700 -0.143 0.000 0.876 195 V N 3.884 123.704 119.914 -0.157 0.000 2.304 195 V HA 0.028 4.139 4.120 -0.016 0.000 0.269 195 V C 1.844 177.869 176.094 -0.115 0.000 1.036 195 V CA -0.254 61.947 62.300 -0.166 0.000 0.840 195 V CB 0.720 32.351 31.823 -0.320 0.000 1.036 195 V HN 0.491 nan 8.190 nan 0.000 0.466 196 V N 2.271 122.143 119.914 -0.071 0.000 2.515 196 V HA -0.124 3.986 4.120 -0.016 0.000 0.250 196 V C 2.074 178.159 176.094 -0.016 0.000 1.058 196 V CA 1.870 64.146 62.300 -0.040 0.000 1.064 196 V CB -0.516 31.292 31.823 -0.025 0.000 0.675 196 V HN 0.892 nan 8.190 nan 0.000 0.461 197 E N 1.204 121.391 120.200 -0.022 0.000 2.418 197 E HA -0.086 4.255 4.350 -0.016 0.000 0.197 197 E C 1.675 178.282 176.600 0.011 0.000 1.026 197 E CA 1.082 57.480 56.400 -0.004 0.000 0.862 197 E CB -0.194 29.502 29.700 -0.007 0.000 0.799 197 E HN 0.674 nan 8.360 nan 0.000 0.518 198 L N 0.915 122.134 121.223 -0.007 0.000 2.857 198 L HA 0.269 4.599 4.340 -0.016 0.000 0.249 198 L C 0.154 177.094 176.870 0.116 0.000 1.172 198 L CA -0.266 54.593 54.840 0.032 0.000 0.980 198 L CB 0.611 42.614 42.059 -0.093 0.000 1.299 198 L HN -0.121 nan 8.230 nan 0.000 0.535 199 S N 0.860 116.623 115.700 0.106 0.000 2.482 199 S HA 0.804 5.265 4.470 -0.016 0.000 0.303 199 S C -0.645 174.059 174.600 0.174 0.000 1.091 199 S CA -0.451 57.767 58.200 0.031 0.000 1.057 199 S CB 1.669 64.834 63.200 -0.058 0.000 1.031 199 S HN 0.234 nan 8.310 nan 0.000 0.485 200 F N -0.961 118.963 119.950 -0.044 0.000 2.773 200 F HA 0.792 5.310 4.527 -0.015 0.000 0.314 200 F C -0.759 175.029 175.800 -0.020 0.000 1.160 200 F CA -1.020 56.964 58.000 -0.028 0.000 0.920 200 F CB 1.017 40.001 39.000 -0.027 0.000 1.323 200 F HN 0.439 nan 8.300 nan 0.000 0.457 201 S N 1.150 116.936 115.700 0.144 0.000 2.503 201 S HA 0.859 5.320 4.470 -0.016 0.000 0.301 201 S C -1.398 173.309 174.600 0.177 0.000 1.087 201 S CA -0.571 57.667 58.200 0.063 0.000 1.042 201 S CB 1.138 64.369 63.200 0.051 0.000 1.043 201 S HN 0.729 nan 8.310 nan 0.000 0.489 202 L N 3.213 124.508 121.223 0.121 0.000 2.354 202 L HA 0.538 4.869 4.340 -0.016 0.000 0.269 202 L C -0.021 176.897 176.870 0.080 0.000 1.005 202 L CA -0.892 54.027 54.840 0.131 0.000 0.819 202 L CB 1.959 44.106 42.059 0.147 0.000 1.311 202 L HN 0.568 nan 8.230 nan 0.000 0.423 203 Q N 3.080 122.918 119.800 0.064 0.000 2.412 203 Q HA 0.409 4.739 4.340 -0.016 0.000 0.298 203 Q C -0.680 175.349 176.000 0.048 0.000 0.938 203 Q CA 0.174 56.002 55.803 0.041 0.000 0.968 203 Q CB 0.477 29.227 28.738 0.021 0.000 1.187 203 Q HN 0.475 nan 8.270 nan 0.000 0.421 204 I N -1.277 119.332 120.570 0.065 0.000 2.769 204 I HA 0.743 4.904 4.170 -0.016 0.000 0.298 204 I C -0.531 175.636 176.117 0.084 0.000 1.128 204 I CA -0.622 60.720 61.300 0.070 0.000 1.031 204 I CB 2.046 40.087 38.000 0.069 0.000 1.235 204 I HN 0.208 nan 8.210 nan 0.000 0.423 205 G N 3.795 112.647 108.800 0.086 0.000 2.650 205 G HA2 0.300 4.250 3.960 -0.016 0.000 0.310 205 G HA3 0.300 4.250 3.960 -0.016 0.000 0.310 205 G C 0.125 175.073 174.900 0.078 0.000 1.270 205 G CA -0.061 45.094 45.100 0.092 0.000 0.810 205 G HN 0.400 nan 8.290 nan 0.000 0.493 206 V N 1.291 121.249 119.914 0.073 0.000 2.380 206 V HA -0.105 4.006 4.120 -0.016 0.000 0.251 206 V C 3.095 179.220 176.094 0.052 0.000 1.063 206 V CA 3.023 65.352 62.300 0.047 0.000 1.055 206 V CB -1.041 30.803 31.823 0.034 0.000 0.657 206 V HN 0.967 nan 8.190 nan 0.000 0.455 207 G N -0.268 108.594 108.800 0.104 0.000 2.469 207 G HA2 -0.279 3.671 3.960 -0.016 0.000 0.220 207 G HA3 -0.279 3.671 3.960 -0.016 0.000 0.220 207 G C 1.240 176.199 174.900 0.098 0.000 1.136 207 G CA 1.121 46.310 45.100 0.148 0.000 0.759 207 G HN 0.565 nan 8.290 nan 0.000 0.562 208 D N 0.915 121.358 120.400 0.072 0.000 2.178 208 D HA -0.041 4.590 4.640 -0.016 0.000 0.202 208 D C 2.772 179.088 176.300 0.027 0.000 0.974 208 D CA 1.073 55.103 54.000 0.049 0.000 0.841 208 D CB -0.046 40.782 40.800 0.047 0.000 0.953 208 D HN 0.389 nan 8.370 nan 0.000 0.478 209 A N 1.189 124.018 122.820 0.015 0.000 1.897 209 A HA -0.065 4.246 4.320 -0.016 0.000 0.215 209 A C 2.315 179.879 177.584 -0.034 0.000 1.181 209 A CA 0.437 52.468 52.037 -0.010 0.000 0.620 209 A CB -0.574 18.416 19.000 -0.017 0.000 0.821 209 A HN 0.088 nan 8.150 nan 0.000 0.443 210 I N -0.416 120.121 120.570 -0.055 0.000 2.151 210 I HA -0.267 3.894 4.170 -0.016 0.000 0.243 210 I C 2.852 178.930 176.117 -0.065 0.000 1.080 210 I CA 1.745 62.976 61.300 -0.115 0.000 1.339 210 I CB -0.223 37.637 38.000 -0.233 0.000 1.039 210 I HN 0.420 nan 8.210 nan 0.000 0.409 211 S N 0.300 115.998 115.700 -0.004 0.000 2.387 211 S HA -0.095 4.366 4.470 -0.016 0.000 0.226 211 S C 2.201 176.803 174.600 0.004 0.000 1.026 211 S CA 1.140 59.352 58.200 0.021 0.000 0.972 211 S CB -0.190 63.042 63.200 0.053 0.000 0.814 211 S HN 0.452 nan 8.310 nan 0.000 0.477 212 A N 1.235 124.055 122.820 -0.000 0.000 1.933 212 A HA -0.008 4.303 4.320 -0.016 0.000 0.218 212 A C 2.121 179.697 177.584 -0.014 0.000 1.175 212 A CA 1.637 53.673 52.037 -0.003 0.000 0.628 212 A CB -0.766 18.232 19.000 -0.002 0.000 0.814 212 A HN 0.573 nan 8.150 nan 0.000 0.444 213 L N -0.635 120.571 121.223 -0.028 0.000 2.109 213 L HA -0.004 4.327 4.340 -0.016 0.000 0.207 213 L C 2.540 179.387 176.870 -0.038 0.000 1.086 213 L CA 2.359 57.176 54.840 -0.037 0.000 0.760 213 L CB -0.701 41.324 42.059 -0.057 0.000 0.910 213 L HN 0.316 nan 8.230 nan 0.000 0.437 214 S N -0.676 114.999 115.700 -0.042 0.000 2.368 214 S HA -0.227 4.234 4.470 -0.016 0.000 0.225 214 S C 2.279 176.869 174.600 -0.017 0.000 1.030 214 S CA 1.318 59.494 58.200 -0.039 0.000 0.999 214 S CB -0.291 62.889 63.200 -0.034 0.000 0.844 214 S HN 0.497 nan 8.310 nan 0.000 0.459 215 R N 0.644 121.140 120.500 -0.007 0.000 2.096 215 R HA -0.095 4.235 4.340 -0.016 0.000 0.240 215 R C 2.571 178.871 176.300 0.001 0.000 1.139 215 R CA 1.781 57.881 56.100 0.001 0.000 0.952 215 R CB -0.228 30.074 30.300 0.003 0.000 0.854 215 R HN 0.350 nan 8.270 nan 0.000 0.436 216 K N 0.294 120.692 120.400 -0.004 0.000 2.025 216 K HA -0.099 4.212 4.320 -0.016 0.000 0.207 216 K C 2.024 178.625 176.600 0.002 0.000 1.049 216 K CA 1.357 57.643 56.287 -0.002 0.000 0.933 216 K CB -0.060 32.436 32.500 -0.007 0.000 0.714 216 K HN 0.194 nan 8.250 nan 0.000 0.438 217 I N 0.624 121.192 120.570 -0.003 0.000 2.614 217 I HA -0.228 3.932 4.170 -0.016 0.000 0.258 217 I C 2.262 178.390 176.117 0.018 0.000 1.189 217 I CA 0.748 62.051 61.300 0.005 0.000 1.462 217 I CB -0.190 37.803 38.000 -0.011 0.000 1.092 217 I HN 0.202 nan 8.210 nan 0.000 0.442 218 A N 1.165 123.992 122.820 0.013 0.000 1.855 218 A HA -0.131 4.180 4.320 -0.016 0.000 0.213 218 A C 2.689 180.287 177.584 0.023 0.000 1.195 218 A CA 1.856 53.906 52.037 0.023 0.000 0.610 218 A CB -0.926 18.084 19.000 0.017 0.000 0.837 218 A HN 0.274 nan 8.150 nan 0.000 0.444 219 K N -0.969 119.441 120.400 0.016 0.000 2.097 219 K HA -0.249 4.062 4.320 -0.016 0.000 0.214 219 K C 2.035 178.646 176.600 0.018 0.000 1.052 219 K CA 3.140 59.437 56.287 0.015 0.000 0.932 219 K CB -1.716 30.790 32.500 0.011 0.000 0.716 219 K HN 0.876 nan 8.250 nan 0.000 0.455 220 E N -0.578 119.633 120.200 0.019 0.000 2.140 220 E HA 0.032 4.373 4.350 -0.016 0.000 0.191 220 E C 2.321 178.938 176.600 0.029 0.000 0.973 220 E CA 1.417 57.830 56.400 0.021 0.000 0.829 220 E CB -0.652 29.059 29.700 0.019 0.000 0.781 220 E HN 0.645 nan 8.360 nan 0.000 0.466 221 T N -1.630 112.948 114.554 0.040 0.000 2.837 221 T HA 0.378 4.719 4.350 -0.016 0.000 0.248 221 T C 1.754 176.486 174.700 0.053 0.000 1.033 221 T CA 1.695 63.828 62.100 0.056 0.000 1.150 221 T CB 0.129 69.051 68.868 0.089 0.000 0.865 221 T HN 1.121 nan 8.240 nan 0.000 0.425 222 G N 0.147 108.979 108.800 0.053 0.000 2.179 222 G HA2 0.002 3.953 3.960 -0.016 0.000 0.220 222 G HA3 0.002 3.953 3.960 -0.016 0.000 0.220 222 G C 0.007 174.949 174.900 0.070 0.000 0.990 222 G CA -0.056 45.074 45.100 0.049 0.000 0.646 222 G HN 0.827 nan 8.290 nan 0.000 0.517 223 F N -0.038 119.973 119.950 0.101 0.000 2.579 223 F HA 0.842 5.360 4.527 -0.016 0.000 0.324 223 F C 0.156 176.017 175.800 0.101 0.000 1.058 223 F CA -0.956 57.135 58.000 0.151 0.000 0.944 223 F CB 1.843 41.023 39.000 0.300 0.000 1.245 223 F HN 0.424 nan 8.300 nan 0.000 0.477 224 V N 3.350 123.315 119.914 0.086 0.000 2.370 224 V HA 0.486 4.597 4.120 -0.016 0.000 0.279 224 V C 0.308 176.319 176.094 -0.137 0.000 1.029 224 V CA -0.761 61.537 62.300 -0.004 0.000 0.870 224 V CB 0.800 32.632 31.823 0.016 0.000 0.984 224 V HN 1.178 nan 8.190 nan 0.000 0.451 225 V N 4.341 124.075 119.914 -0.300 0.000 2.686 225 V HA 0.603 4.713 4.120 -0.016 0.000 0.295 225 V C -2.199 173.685 176.094 -0.350 0.000 1.057 225 V CA -2.136 59.761 62.300 -0.671 0.000 1.012 225 V CB 0.617 32.059 31.823 -0.634 0.000 1.006 225 V HN 0.705 nan 8.190 nan 0.000 0.477 226 P HA 0.096 nan 4.420 nan 0.000 0.268 226 P C 0.362 177.646 177.300 -0.026 0.000 1.208 226 P CA 0.052 63.097 63.100 -0.092 0.000 0.777 226 P CB 0.237 31.905 31.700 -0.053 0.000 0.875 227 F N 2.370 122.274 119.950 -0.076 0.000 2.091 227 F HA -0.289 4.229 4.527 -0.016 0.000 0.299 227 F C 1.573 177.346 175.800 -0.046 0.000 1.103 227 F CA 1.932 59.901 58.000 -0.052 0.000 1.228 227 F CB -0.400 38.583 39.000 -0.029 0.000 0.984 227 F HN 0.220 nan 8.300 nan 0.000 0.477 228 D N 0.882 121.392 120.400 0.183 0.000 2.116 228 D HA -0.231 4.400 4.640 -0.016 0.000 0.193 228 D C 2.293 178.536 176.300 -0.095 0.000 0.998 228 D CA 1.867 55.895 54.000 0.047 0.000 0.836 228 D CB -0.583 40.284 40.800 0.111 0.000 0.951 228 D HN 0.360 nan 8.370 nan 0.000 0.449 229 L N 0.129 121.297 121.223 -0.091 0.000 2.141 229 L HA -0.094 4.237 4.340 -0.016 0.000 0.209 229 L C 2.316 179.098 176.870 -0.147 0.000 1.094 229 L CA 0.982 55.758 54.840 -0.106 0.000 0.763 229 L CB -0.238 41.744 42.059 -0.128 0.000 0.908 229 L HN -0.007 nan 8.230 nan 0.000 0.437 230 A N -0.818 121.877 122.820 -0.208 0.000 1.940 230 A HA -0.301 4.010 4.320 -0.016 0.000 0.219 230 A C 2.224 179.665 177.584 -0.239 0.000 1.176 230 A CA 1.963 53.869 52.037 -0.219 0.000 0.631 230 A CB -0.509 18.347 19.000 -0.240 0.000 0.814 230 A HN 0.526 nan 8.150 nan 0.000 0.446 231 Q N -0.561 119.042 119.800 -0.328 0.000 2.083 231 Q HA -0.202 4.128 4.340 -0.016 0.000 0.198 231 Q C 2.092 178.016 176.000 -0.126 0.000 0.969 231 Q CA 1.642 57.280 55.803 -0.275 0.000 0.838 231 Q CB -0.191 28.342 28.738 -0.341 0.000 0.900 231 Q HN 0.797 nan 8.270 nan 0.000 0.436 232 E N -0.392 119.759 120.200 -0.081 0.000 2.110 232 E HA -0.203 4.138 4.350 -0.016 0.000 0.193 232 E C 1.626 178.245 176.600 0.031 0.000 0.988 232 E CA 0.998 57.402 56.400 0.006 0.000 0.804 232 E CB -0.142 29.561 29.700 0.006 0.000 0.745 232 E HN 0.463 nan 8.360 nan 0.000 0.458 233 A N 0.736 123.542 122.820 -0.024 0.000 2.121 233 A HA -0.065 4.246 4.320 -0.016 0.000 0.218 233 A C 2.074 179.634 177.584 -0.039 0.000 1.154 233 A CA 0.555 52.581 52.037 -0.019 0.000 0.679 233 A CB -0.414 18.560 19.000 -0.044 0.000 0.795 233 A HN 0.315 nan 8.150 nan 0.000 0.458 234 L N -0.738 120.448 121.223 -0.063 0.000 2.201 234 L HA -0.134 4.197 4.340 -0.016 0.000 0.212 234 L C 2.509 179.321 176.870 -0.097 0.000 1.105 234 L CA 1.403 56.197 54.840 -0.076 0.000 0.775 234 L CB -0.123 41.886 42.059 -0.084 0.000 0.913 234 L HN 0.351 nan 8.230 nan 0.000 0.440 235 S N -2.809 112.824 115.700 -0.112 0.000 2.506 235 S HA 0.160 4.621 4.470 -0.016 0.000 0.230 235 S C 0.389 174.707 174.600 -0.471 0.000 1.066 235 S CA 0.091 58.115 58.200 -0.295 0.000 0.940 235 S CB 0.218 63.230 63.200 -0.313 0.000 0.818 235 S HN 0.366 nan 8.310 nan 0.000 0.518 236 H N 0.132 119.188 119.070 -0.025 0.000 2.928 236 H HA 0.394 4.941 4.556 -0.016 0.000 0.371 236 H C -3.144 172.175 175.328 -0.014 0.000 1.186 236 H CA -2.167 53.871 56.048 -0.016 0.000 1.134 236 H CB 1.101 30.856 29.762 -0.011 0.000 1.824 236 H HN 0.008 nan 8.280 nan 0.000 0.554 237 P HA 0.090 nan 4.420 nan 0.000 0.274 237 P C -0.314 177.026 177.300 0.067 0.000 1.231 237 P CA -0.243 62.898 63.100 0.067 0.000 0.790 237 P CB 1.009 32.739 31.700 0.050 0.000 0.951 241 R N 2.212 122.321 120.500 -0.651 0.000 3.109 241 R HA 0.243 4.574 4.340 -0.016 0.000 0.241 241 R C 0.580 176.783 176.300 -0.162 0.000 0.882 241 R CA 2.414 58.261 56.100 -0.421 0.000 0.604 241 R CB -2.992 27.063 30.300 -0.409 0.000 1.040 241 R HN 2.523 nan 8.270 nan 0.000 0.480 242 Q N -4.018 115.717 119.800 -0.109 0.000 2.443 242 Q HA 0.358 4.689 4.340 -0.016 0.000 0.337 242 Q C 0.511 176.500 176.000 -0.018 0.000 1.401 242 Q CA 2.797 58.572 55.803 -0.047 0.000 0.943 242 Q CB -2.836 25.872 28.738 -0.049 0.000 1.177 242 Q HN 2.864 nan 8.270 nan 0.000 0.394 243 K N -0.088 120.318 120.400 0.009 0.000 2.569 243 K HA 0.746 5.057 4.320 -0.016 0.000 0.259 243 K C -0.471 176.160 176.600 0.051 0.000 0.932 243 K CA 0.041 56.344 56.287 0.028 0.000 0.833 243 K CB 1.300 33.818 32.500 0.030 0.000 1.340 243 K HN 1.166 nan 8.250 nan 0.000 0.429 244 Q N 1.610 121.434 119.800 0.040 0.000 2.286 244 Q HA 0.668 4.999 4.340 -0.016 0.000 0.257 244 Q C -0.892 175.135 176.000 0.045 0.000 0.941 244 Q CA -0.427 55.402 55.803 0.044 0.000 0.912 244 Q CB 1.333 30.090 28.738 0.032 0.000 1.192 244 Q HN 0.639 nan 8.270 nan 0.000 0.410 245 V N 3.436 123.379 119.914 0.048 0.000 3.147 245 V HA 0.777 4.888 4.120 -0.016 0.000 0.306 245 V C -0.086 176.022 176.094 0.024 0.000 1.209 245 V CA 0.700 63.023 62.300 0.038 0.000 1.023 245 V CB 1.791 33.645 31.823 0.052 0.000 1.059 245 V HN 1.154 nan 8.190 nan 0.000 0.435 246 G N 2.539 111.345 108.800 0.010 0.000 2.584 246 G HA2 0.456 4.406 3.960 -0.016 0.000 0.229 246 G HA3 0.456 4.406 3.960 -0.016 0.000 0.229 246 G C 0.956 175.856 174.900 -0.001 0.000 1.320 246 G CA 0.297 45.395 45.100 -0.003 0.000 0.891 246 G HN 2.953 nan 8.290 nan 0.000 0.573 247 G N -2.106 106.690 108.800 -0.007 0.000 2.756 247 G HA2 0.302 4.252 3.960 -0.016 0.000 0.678 247 G HA3 0.302 4.252 3.960 -0.016 0.000 0.678 247 G C -0.919 173.959 174.900 -0.038 0.000 1.349 247 G CA 0.524 45.615 45.100 -0.015 0.000 0.847 247 G HN 1.300 nan 8.290 nan 0.000 0.548 248 P HA 0.046 nan 4.420 nan 0.000 0.221 248 P C 1.663 178.938 177.300 -0.040 0.000 1.150 248 P CA 2.532 65.597 63.100 -0.059 0.000 0.800 248 P CB -0.191 31.466 31.700 -0.072 0.000 0.787 249 E N 0.407 120.590 120.200 -0.028 0.000 2.110 249 E HA -0.109 4.232 4.350 -0.016 0.000 0.193 249 E C 2.155 178.743 176.600 -0.019 0.000 0.988 249 E CA 1.713 58.100 56.400 -0.021 0.000 0.804 249 E CB -1.483 28.209 29.700 -0.012 0.000 0.745 249 E HN 0.148 nan 8.360 nan 0.000 0.458 250 V N 1.198 121.100 119.914 -0.020 0.000 2.575 250 V HA -0.114 3.997 4.120 -0.016 0.000 0.242 250 V C 2.740 178.819 176.094 -0.024 0.000 1.045 250 V CA 1.782 64.072 62.300 -0.018 0.000 1.065 250 V CB 0.401 32.216 31.823 -0.013 0.000 0.717 250 V HN 0.709 nan 8.190 nan 0.000 0.467 251 S N 0.589 116.269 115.700 -0.033 0.000 2.496 251 S HA 0.033 4.494 4.470 -0.016 0.000 0.224 251 S C 2.040 176.615 174.600 -0.041 0.000 0.996 251 S CA 0.820 58.996 58.200 -0.040 0.000 0.927 251 S CB -0.292 62.877 63.200 -0.052 0.000 0.774 251 S HN 0.491 nan 8.310 nan 0.000 0.524 252 G N 3.467 112.243 108.800 -0.040 0.000 2.672 252 G HA2 -0.217 3.733 3.960 -0.016 0.000 0.218 252 G HA3 -0.217 3.733 3.960 -0.016 0.000 0.218 252 G C -0.610 174.269 174.900 -0.034 0.000 1.238 252 G CA 1.352 46.428 45.100 -0.040 0.000 0.791 252 G HN 0.530 nan 8.290 nan 0.000 0.606 253 P HA -0.066 nan 4.420 nan 0.000 0.216 253 P C 1.934 179.224 177.300 -0.018 0.000 1.150 253 P CA 0.902 63.991 63.100 -0.019 0.000 0.843 253 P CB -0.095 31.597 31.700 -0.014 0.000 0.787 254 I N -1.773 118.785 120.570 -0.020 0.000 2.252 254 I HA -0.197 3.964 4.170 -0.016 0.000 0.245 254 I C 1.985 178.090 176.117 -0.020 0.000 1.102 254 I CA 1.053 62.343 61.300 -0.017 0.000 1.385 254 I CB -0.616 37.371 38.000 -0.021 0.000 1.064 254 I HN -0.088 nan 8.210 nan 0.000 0.414 255 L N 0.677 121.880 121.223 -0.033 0.000 2.093 255 L HA -0.198 4.133 4.340 -0.016 0.000 0.208 255 L C 2.486 179.329 176.870 -0.045 0.000 1.085 255 L CA 1.701 56.514 54.840 -0.044 0.000 0.755 255 L CB -1.204 40.817 42.059 -0.064 0.000 0.904 255 L HN 0.332 nan 8.230 nan 0.000 0.435 256 E N -0.607 119.570 120.200 -0.038 0.000 2.077 256 E HA -0.236 4.104 4.350 -0.016 0.000 0.193 256 E C 1.645 178.240 176.600 -0.009 0.000 0.989 256 E CA 1.255 57.637 56.400 -0.031 0.000 0.800 256 E CB 0.146 29.831 29.700 -0.025 0.000 0.746 256 E HN 0.381 nan 8.360 nan 0.000 0.452 257 D N 0.579 120.978 120.400 -0.002 0.000 2.106 257 D HA -0.193 4.438 4.640 -0.016 0.000 0.191 257 D C 2.026 178.342 176.300 0.027 0.000 0.997 257 D CA 0.992 54.999 54.000 0.012 0.000 0.834 257 D CB -0.410 40.396 40.800 0.010 0.000 0.956 257 D HN 0.194 nan 8.370 nan 0.000 0.448 258 L N 0.929 122.166 121.223 0.023 0.000 1.989 258 L HA -0.152 4.178 4.340 -0.016 0.000 0.211 258 L C 2.143 179.060 176.870 0.078 0.000 1.071 258 L CA 2.350 57.218 54.840 0.046 0.000 0.749 258 L CB -1.032 41.048 42.059 0.034 0.000 0.890 258 L HN 0.012 nan 8.230 nan 0.000 0.431 259 A N -0.453 122.392 122.820 0.042 0.000 1.908 259 A HA -0.296 4.015 4.320 -0.016 0.000 0.218 259 A C 2.115 179.784 177.584 0.142 0.000 1.181 259 A CA 2.354 54.431 52.037 0.068 0.000 0.627 259 A CB -1.153 17.778 19.000 -0.116 0.000 0.818 259 A HN 0.739 nan 8.150 nan 0.000 0.445 260 N N -1.072 117.675 118.700 0.079 0.000 2.142 260 N HA -0.138 4.593 4.740 -0.016 0.000 0.186 260 N C 1.849 177.413 175.510 0.091 0.000 1.023 260 N CA 0.914 54.013 53.050 0.081 0.000 0.852 260 N CB -0.124 38.390 38.487 0.046 0.000 0.998 260 N HN 0.219 nan 8.380 nan 0.000 0.424 261 R N 1.105 121.656 120.500 0.084 0.000 2.105 261 R HA -0.072 4.259 4.340 -0.016 0.000 0.239 261 R C 2.027 178.394 176.300 0.112 0.000 1.135 261 R CA 0.920 57.070 56.100 0.083 0.000 0.967 261 R CB -1.042 29.301 30.300 0.071 0.000 0.861 261 R HN 0.387 nan 8.270 nan 0.000 0.442 262 I N 0.190 120.854 120.570 0.157 0.000 2.163 262 I HA -0.230 3.931 4.170 -0.016 0.000 0.240 262 I C 2.243 178.449 176.117 0.148 0.000 1.081 262 I CA 1.124 62.524 61.300 0.167 0.000 1.353 262 I CB -0.298 37.836 38.000 0.224 0.000 1.054 262 I HN -0.008 nan 8.210 nan 0.000 0.407 263 I N 0.642 121.327 120.570 0.192 0.000 2.151 263 I HA -0.329 3.832 4.170 -0.016 0.000 0.243 263 I C 2.452 178.630 176.117 0.101 0.000 1.080 263 I CA 1.698 63.091 61.300 0.156 0.000 1.339 263 I CB -0.425 37.684 38.000 0.180 0.000 1.039 263 I HN 0.257 nan 8.210 nan 0.000 0.409 264 E N 0.635 120.886 120.200 0.086 0.000 2.077 264 E HA -0.220 4.120 4.350 -0.016 0.000 0.193 264 E C 1.886 178.507 176.600 0.035 0.000 0.989 264 E CA 1.588 58.020 56.400 0.052 0.000 0.800 264 E CB -0.183 29.543 29.700 0.042 0.000 0.746 264 E HN 0.510 nan 8.360 nan 0.000 0.452 265 N N 0.277 119.007 118.700 0.051 0.000 2.244 265 N HA -0.097 4.634 4.740 -0.016 0.000 0.183 265 N C 1.710 177.226 175.510 0.011 0.000 1.016 265 N CA 0.793 53.847 53.050 0.007 0.000 0.866 265 N CB 0.031 38.557 38.487 0.066 0.000 0.980 265 N HN 0.095 nan 8.380 nan 0.000 0.430 266 I N 0.669 121.332 120.570 0.155 0.000 2.163 266 I HA -0.235 3.925 4.170 -0.016 0.000 0.240 266 I C 2.262 178.430 176.117 0.084 0.000 1.081 266 I CA 1.074 62.501 61.300 0.212 0.000 1.353 266 I CB -0.143 37.936 38.000 0.132 0.000 1.054 266 I HN 0.097 nan 8.210 nan 0.000 0.407 267 R N 0.132 120.664 120.500 0.055 0.000 2.091 267 R HA -0.202 4.128 4.340 -0.016 0.000 0.238 267 R C 2.230 178.529 176.300 -0.002 0.000 1.136 267 R CA 1.305 57.424 56.100 0.031 0.000 0.959 267 R CB -0.428 29.891 30.300 0.032 0.000 0.856 267 R HN 0.191 nan 8.270 nan 0.000 0.437 268 L N 1.250 122.454 121.223 -0.032 0.000 2.042 268 L HA -0.208 4.123 4.340 -0.016 0.000 0.210 268 L C 1.808 178.617 176.870 -0.101 0.000 1.076 268 L CA 1.720 56.519 54.840 -0.068 0.000 0.749 268 L CB -0.804 41.199 42.059 -0.094 0.000 0.893 268 L HN 0.247 nan 8.230 nan 0.000 0.432 269 N N -1.222 117.384 118.700 -0.156 0.000 2.290 269 N HA -0.066 4.665 4.740 -0.016 0.000 0.179 269 N C 1.726 177.202 175.510 -0.057 0.000 1.016 269 N CA 0.693 53.624 53.050 -0.199 0.000 0.871 269 N CB 0.218 38.411 38.487 -0.489 0.000 0.987 269 N HN 0.181 nan 8.380 nan 0.000 0.431 270 L N 1.185 122.410 121.223 0.003 0.000 2.162 270 L HA 0.065 4.395 4.340 -0.016 0.000 0.205 270 L C 1.197 178.090 176.870 0.039 0.000 1.086 270 L CA 0.909 55.778 54.840 0.049 0.000 0.778 270 L CB -0.341 41.766 42.059 0.080 0.000 0.928 270 L HN 0.091 nan 8.230 nan 0.000 0.446 271 R N -1.702 118.809 120.500 0.019 0.000 3.910 271 R HA -0.285 4.045 4.340 -0.016 0.000 0.415 271 R C 1.411 177.729 176.300 0.031 0.000 0.241 271 R CA 1.006 57.115 56.100 0.016 0.000 1.327 271 R CB -1.940 28.365 30.300 0.009 0.000 1.012 271 R HN 0.341 nan 8.270 nan 0.000 0.557 272 G N 0.830 109.647 108.800 0.029 0.000 2.559 272 G HA2 -0.193 3.757 3.960 -0.016 0.000 0.216 272 G HA3 -0.193 3.757 3.960 -0.016 0.000 0.216 272 G C 0.866 175.792 174.900 0.044 0.000 1.126 272 G CA 0.767 45.885 45.100 0.029 0.000 0.778 272 G HN 0.441 nan 8.290 nan 0.000 0.543 273 E N 0.337 120.583 120.200 0.077 0.000 2.409 273 E HA -0.054 4.287 4.350 -0.016 0.000 0.198 273 E C 2.463 179.141 176.600 0.130 0.000 1.024 273 E CA 0.096 56.576 56.400 0.133 0.000 0.861 273 E CB -0.340 29.507 29.700 0.244 0.000 0.788 273 E HN 0.326 nan 8.360 nan 0.000 0.521 274 V N 1.984 121.951 119.914 0.090 0.000 2.568 274 V HA -0.222 3.889 4.120 -0.016 0.000 0.253 274 V C 1.120 177.241 176.094 0.046 0.000 1.072 274 V CA 1.857 64.202 62.300 0.075 0.000 1.084 274 V CB -0.182 31.674 31.823 0.056 0.000 0.676 274 V HN 0.085 nan 8.190 nan 0.000 0.469 275 D N -0.336 120.078 120.400 0.023 0.000 2.312 275 D HA -0.065 4.566 4.640 -0.016 0.000 0.211 275 D C 2.144 178.420 176.300 -0.040 0.000 0.964 275 D CA 0.751 54.747 54.000 -0.005 0.000 0.877 275 D CB -0.153 40.640 40.800 -0.011 0.000 0.924 275 D HN 0.495 nan 8.370 nan 0.000 0.515 276 R N 0.122 120.578 120.500 -0.072 0.000 2.317 276 R HA 0.131 4.462 4.340 -0.016 0.000 0.208 276 R C 0.248 176.467 176.300 -0.136 0.000 0.914 276 R CA -0.066 55.911 56.100 -0.205 0.000 1.060 276 R CB 0.787 30.773 30.300 -0.522 0.000 1.015 276 R HN -0.032 nan 8.270 nan 0.000 0.498 277 V N 2.012 121.927 119.914 0.002 0.000 2.470 277 V HA -0.011 4.099 4.120 -0.016 0.000 0.276 277 V C 1.401 177.510 176.094 0.025 0.000 1.040 277 V CA 0.700 63.038 62.300 0.063 0.000 1.008 277 V CB 1.281 33.157 31.823 0.088 0.000 0.990 277 V HN 0.374 nan 8.190 nan 0.000 0.477 278 T N -0.177 114.393 114.554 0.028 0.000 2.959 278 T HA 0.211 4.552 4.350 -0.016 0.000 0.254 278 T C 0.524 175.238 174.700 0.022 0.000 1.003 278 T CA -0.024 62.084 62.100 0.014 0.000 0.950 278 T CB 0.403 69.270 68.868 -0.002 0.000 1.090 278 T HN 0.492 nan 8.240 nan 0.000 0.503 279 S N 0.918 116.639 115.700 0.034 0.000 2.571 279 S HA 0.683 5.144 4.470 -0.016 0.000 0.284 279 S C -1.174 173.444 174.600 0.030 0.000 1.128 279 S CA -0.800 57.417 58.200 0.028 0.000 0.970 279 S CB 1.776 64.988 63.200 0.021 0.000 1.039 279 S HN 0.324 nan 8.310 nan 0.000 0.485 280 L N 3.383 124.625 121.223 0.031 0.000 2.313 280 L HA 0.613 4.944 4.340 -0.016 0.000 0.283 280 L C -0.951 175.939 176.870 0.033 0.000 1.013 280 L CA -0.455 54.400 54.840 0.026 0.000 0.816 280 L CB 1.090 43.180 42.059 0.051 0.000 1.236 280 L HN 0.605 nan 8.230 nan 0.000 0.419 281 I N 4.969 125.545 120.570 0.011 0.000 2.595 281 I HA 0.285 4.446 4.170 -0.016 0.000 0.275 281 I C -2.394 173.738 176.117 0.025 0.000 1.092 281 I CA -1.653 59.660 61.300 0.022 0.000 1.145 281 I CB 1.396 39.399 38.000 0.006 0.000 1.276 281 I HN 0.305 nan 8.210 nan 0.000 0.497 282 P HA 0.201 nan 4.420 nan 0.000 0.282 282 P C -0.336 177.020 177.300 0.093 0.000 1.274 282 P CA -0.144 63.042 63.100 0.143 0.000 0.770 282 P CB 1.104 33.003 31.700 0.333 0.000 0.867 283 V N 0.451 120.398 119.914 0.055 0.000 3.145 283 V HA 1.006 5.116 4.120 -0.016 0.000 0.311 283 V C 0.093 176.195 176.094 0.013 0.000 1.238 283 V CA -0.544 61.771 62.300 0.025 0.000 1.066 283 V CB 1.062 32.882 31.823 -0.006 0.000 1.144 283 V HN 0.886 nan 8.190 nan 0.000 0.465 284 G N -0.711 108.075 108.800 -0.023 0.000 2.712 284 G HA2 0.241 4.192 3.960 -0.016 0.000 0.686 284 G HA3 0.241 4.192 3.960 -0.016 0.000 0.686 284 G C 0.645 175.531 174.900 -0.024 0.000 1.321 284 G CA -0.136 44.938 45.100 -0.043 0.000 0.813 284 G HN 2.098 nan 8.290 nan 0.000 0.599 285 G N 0.177 108.951 108.800 -0.044 0.000 2.469 285 G HA2 0.106 4.056 3.960 -0.016 0.000 0.219 285 G HA3 0.106 4.056 3.960 -0.016 0.000 0.219 285 G C 2.040 176.938 174.900 -0.003 0.000 1.150 285 G CA 2.138 47.222 45.100 -0.025 0.000 0.763 285 G HN 2.029 nan 8.290 nan 0.000 0.561 286 G N 0.319 109.126 108.800 0.011 0.000 2.450 286 G HA2 -0.148 3.803 3.960 -0.016 0.000 0.220 286 G HA3 -0.148 3.803 3.960 -0.016 0.000 0.220 286 G C 2.031 176.948 174.900 0.028 0.000 1.130 286 G CA 1.323 46.438 45.100 0.025 0.000 0.760 286 G HN 0.431 nan 8.290 nan 0.000 0.557 287 S N 0.472 116.206 115.700 0.056 0.000 2.474 287 S HA -0.095 4.365 4.470 -0.016 0.000 0.235 287 S C 2.138 176.740 174.600 0.004 0.000 0.997 287 S CA 0.799 59.038 58.200 0.065 0.000 0.949 287 S CB -0.238 63.037 63.200 0.126 0.000 0.766 287 S HN 0.458 nan 8.310 nan 0.000 0.517 288 N N 1.373 120.072 118.700 -0.002 0.000 2.309 288 N HA 0.038 4.768 4.740 -0.016 0.000 0.182 288 N C 1.297 176.780 175.510 -0.045 0.000 1.018 288 N CA 0.917 53.958 53.050 -0.014 0.000 0.876 288 N CB -0.160 38.325 38.487 -0.004 0.000 0.972 288 N HN 0.391 nan 8.380 nan 0.000 0.434 289 L N -0.481 120.707 121.223 -0.058 0.000 2.253 289 L HA 0.170 4.501 4.340 -0.016 0.000 0.205 289 L C 1.434 178.230 176.870 -0.123 0.000 1.078 289 L CA 0.617 55.406 54.840 -0.085 0.000 0.805 289 L CB -0.027 41.988 42.059 -0.073 0.000 0.963 289 L HN 0.194 nan 8.230 nan 0.000 0.459 290 I N -5.379 115.091 120.570 -0.167 0.000 4.310 290 I HA 0.384 4.544 4.170 -0.016 0.000 0.328 290 I C 1.817 177.621 176.117 -0.521 0.000 1.406 290 I CA 0.077 61.190 61.300 -0.311 0.000 1.174 290 I CB -0.134 37.662 38.000 -0.340 0.000 1.279 290 I HN -0.045 nan 8.210 nan 0.000 0.471 291 G N 2.036 110.653 108.800 -0.305 0.000 2.513 291 G HA2 -0.281 3.670 3.960 -0.016 0.000 0.219 291 G HA3 -0.281 3.670 3.960 -0.016 0.000 0.219 291 G C 1.047 175.826 174.900 -0.203 0.000 1.160 291 G CA 1.741 46.721 45.100 -0.200 0.000 0.767 291 G HN 0.395 nan 8.290 nan 0.000 0.571 292 D N 0.271 120.576 120.400 -0.158 0.000 2.218 292 D HA -0.059 4.572 4.640 -0.016 0.000 0.204 292 D C 2.635 178.866 176.300 -0.116 0.000 0.976 292 D CA 0.407 54.352 54.000 -0.092 0.000 0.853 292 D CB -0.155 40.603 40.800 -0.071 0.000 0.939 292 D HN 0.161 nan 8.370 nan 0.000 0.481 293 R N 0.232 120.585 120.500 -0.246 0.000 2.152 293 R HA -0.090 4.240 4.340 -0.016 0.000 0.232 293 R C 1.943 178.195 176.300 -0.081 0.000 1.117 293 R CA 0.408 56.386 56.100 -0.203 0.000 0.981 293 R CB -0.874 29.245 30.300 -0.302 0.000 0.870 293 R HN 0.290 nan 8.270 nan 0.000 0.451 294 F N 1.430 121.384 119.950 0.007 0.000 2.451 294 F HA -0.056 4.461 4.527 -0.018 0.000 0.299 294 F C 2.289 178.098 175.800 0.013 0.000 1.101 294 F CA 0.283 58.290 58.000 0.012 0.000 1.436 294 F CB -0.654 38.352 39.000 0.010 0.000 1.074 294 F HN 0.157 nan 8.300 nan 0.000 0.553 295 E N 1.063 121.355 120.200 0.153 0.000 2.160 295 E HA -0.274 4.067 4.350 -0.016 0.000 0.195 295 E C 2.111 178.759 176.600 0.080 0.000 0.991 295 E CA 1.458 57.916 56.400 0.097 0.000 0.810 295 E CB -0.148 29.584 29.700 0.053 0.000 0.742 295 E HN 0.656 nan 8.360 nan 0.000 0.466 296 E N 0.345 120.592 120.200 0.079 0.000 2.268 296 E HA -0.192 4.148 4.350 -0.016 0.000 0.195 296 E C 1.932 178.574 176.600 0.071 0.000 0.995 296 E CA 0.952 57.390 56.400 0.063 0.000 0.836 296 E CB -0.320 29.411 29.700 0.052 0.000 0.763 296 E HN 0.388 nan 8.360 nan 0.000 0.491 297 I N 1.384 122.011 120.570 0.096 0.000 2.208 297 I HA -0.181 3.979 4.170 -0.016 0.000 0.245 297 I C 1.118 177.271 176.117 0.060 0.000 1.097 297 I CA 1.280 62.627 61.300 0.079 0.000 1.363 297 I CB -0.055 37.995 38.000 0.083 0.000 1.051 297 I HN 0.238 nan 8.210 nan 0.000 0.413 298 A N 0.509 123.364 122.820 0.058 0.000 2.768 298 A HA 0.507 4.818 4.320 -0.016 0.000 0.298 298 A C -2.685 174.923 177.584 0.039 0.000 1.159 298 A CA -1.027 51.036 52.037 0.044 0.000 0.783 298 A CB 0.022 19.048 19.000 0.042 0.000 1.333 298 A HN -0.144 nan 8.150 nan 0.000 0.412 299 P HA 0.321 nan 4.420 nan 0.000 0.265 299 P C 1.223 178.536 177.300 0.022 0.000 1.193 299 P CA 2.164 65.280 63.100 0.028 0.000 0.765 299 P CB 0.840 32.553 31.700 0.021 0.000 0.823 300 G N 2.203 111.015 108.800 0.021 0.000 2.176 300 G HA2 -0.266 3.685 3.960 -0.016 0.000 0.253 300 G HA3 -0.266 3.685 3.960 -0.016 0.000 0.253 300 G C 0.718 175.629 174.900 0.018 0.000 0.979 300 G CA 0.545 45.655 45.100 0.016 0.000 0.641 300 G HN 0.654 nan 8.290 nan 0.000 0.530 301 T N -2.029 112.540 114.554 0.025 0.000 3.054 301 T HA 0.578 4.918 4.350 -0.016 0.000 0.255 301 T C 0.895 175.615 174.700 0.032 0.000 1.035 301 T CA 0.319 62.435 62.100 0.025 0.000 0.941 301 T CB 0.598 69.483 68.868 0.028 0.000 1.026 301 T HN 0.690 nan 8.240 nan 0.000 0.533 302 L N 3.068 124.315 121.223 0.039 0.000 2.462 302 L HA 0.381 4.711 4.340 -0.016 0.000 0.272 302 L C -0.448 176.444 176.870 0.036 0.000 1.166 302 L CA -0.023 54.846 54.840 0.049 0.000 0.880 302 L CB 0.667 42.760 42.059 0.056 0.000 1.142 302 L HN 0.081 nan 8.230 nan 0.000 0.473 303 V N 6.026 125.963 119.914 0.038 0.000 2.370 303 V HA 0.328 4.439 4.120 -0.016 0.000 0.283 303 V C 0.100 176.215 176.094 0.035 0.000 1.023 303 V CA -0.798 61.518 62.300 0.027 0.000 0.857 303 V CB 1.300 33.135 31.823 0.019 0.000 0.985 303 V HN 0.642 nan 8.190 nan 0.000 0.443 304 K N 5.428 125.845 120.400 0.028 0.000 2.262 304 K HA 0.491 4.801 4.320 -0.016 0.000 0.282 304 K C -0.630 175.991 176.600 0.035 0.000 1.066 304 K CA -0.420 55.886 56.287 0.032 0.000 0.901 304 K CB 0.809 33.322 32.500 0.022 0.000 1.089 304 K HN 0.441 nan 8.250 nan 0.000 0.476 305 I N 3.587 124.186 120.570 0.048 0.000 2.428 305 I HA 0.134 4.294 4.170 -0.016 0.000 0.289 305 I C 0.633 176.786 176.117 0.060 0.000 1.019 305 I CA -0.593 60.745 61.300 0.064 0.000 1.351 305 I CB 0.874 38.922 38.000 0.080 0.000 1.412 305 I HN 0.458 nan 8.210 nan 0.000 0.513 306 K N 7.039 127.479 120.400 0.067 0.000 2.524 306 K HA 0.001 4.311 4.320 -0.016 0.000 0.279 306 K C -1.451 175.187 176.600 0.064 0.000 0.993 306 K CA -0.912 55.411 56.287 0.059 0.000 1.030 306 K CB 0.246 32.784 32.500 0.063 0.000 0.891 306 K HN 0.312 nan 8.250 nan 0.000 0.488 307 P HA -0.267 nan 4.420 nan 0.000 0.217 307 P C 0.902 178.246 177.300 0.073 0.000 1.151 307 P CA 1.399 64.530 63.100 0.053 0.000 0.849 307 P CB 0.124 31.850 31.700 0.044 0.000 0.787 308 E N -0.994 119.253 120.200 0.078 0.000 2.418 308 E HA -0.142 4.199 4.350 -0.016 0.000 0.197 308 E C 0.509 177.202 176.600 0.155 0.000 1.026 308 E CA 1.075 57.537 56.400 0.104 0.000 0.862 308 E CB -0.685 29.050 29.700 0.058 0.000 0.799 308 E HN 0.276 nan 8.360 nan 0.000 0.518 309 D N 0.626 121.105 120.400 0.131 0.000 2.379 309 D HA 0.155 4.786 4.640 -0.016 0.000 0.208 309 D C 2.002 178.374 176.300 0.120 0.000 1.065 309 D CA -0.055 54.033 54.000 0.147 0.000 0.848 309 D CB 0.121 41.015 40.800 0.157 0.000 0.949 309 D HN 0.144 nan 8.370 nan 0.000 0.509 310 L N 0.498 121.772 121.223 0.085 0.000 2.012 310 L HA -0.211 4.120 4.340 -0.016 0.000 0.210 310 L C 2.138 178.985 176.870 -0.039 0.000 1.073 310 L CA 1.382 56.240 54.840 0.030 0.000 0.748 310 L CB -0.252 41.821 42.059 0.024 0.000 0.891 310 L HN 0.032 nan 8.230 nan 0.000 0.431 311 Q N -1.571 118.170 119.800 -0.097 0.000 2.432 311 Q HA -0.034 4.297 4.340 -0.016 0.000 0.205 311 Q C 1.644 177.380 176.000 -0.440 0.000 0.945 311 Q CA 0.800 56.428 55.803 -0.292 0.000 0.924 311 Q CB 0.266 28.756 28.738 -0.414 0.000 1.016 311 Q HN 0.446 nan 8.270 nan 0.000 0.503 312 F N -0.382 119.482 119.950 -0.144 0.000 2.731 312 F HA 0.247 4.764 4.527 -0.017 0.000 0.298 312 F C 2.072 177.689 175.800 -0.305 0.000 1.106 312 F CA 0.184 58.060 58.000 -0.207 0.000 1.329 312 F CB -0.031 38.849 39.000 -0.199 0.000 1.100 312 F HN -0.018 nan 8.300 nan 0.000 0.592 313 A N 0.650 123.396 122.820 -0.123 0.000 1.927 313 A HA -0.254 4.057 4.320 -0.016 0.000 0.220 313 A C 2.235 179.660 177.584 -0.264 0.000 1.185 313 A CA 2.230 54.152 52.037 -0.192 0.000 0.639 313 A CB -0.722 18.274 19.000 -0.006 0.000 0.820 313 A HN 0.336 nan 8.150 nan 0.000 0.451 314 N N 0.046 118.553 118.700 -0.323 0.000 2.106 314 N HA -0.100 4.631 4.740 -0.016 0.000 0.188 314 N C 1.968 176.913 175.510 -0.942 0.000 1.029 314 N CA 1.577 54.248 53.050 -0.633 0.000 0.848 314 N CB -0.533 37.592 38.487 -0.603 0.000 1.007 314 N HN 0.472 nan 8.380 nan 0.000 0.423 315 A N 1.235 123.740 122.820 -0.526 0.000 1.933 315 A HA -0.046 4.265 4.320 -0.016 0.000 0.218 315 A C 2.426 179.911 177.584 -0.165 0.000 1.175 315 A CA 0.841 52.724 52.037 -0.256 0.000 0.628 315 A CB -0.634 18.342 19.000 -0.039 0.000 0.814 315 A HN 0.196 nan 8.150 nan 0.000 0.444 316 L N -0.759 120.315 121.223 -0.248 0.000 2.017 316 L HA -0.108 4.222 4.340 -0.016 0.000 0.208 316 L C 2.888 179.694 176.870 -0.107 0.000 1.073 316 L CA 1.158 55.839 54.840 -0.266 0.000 0.745 316 L CB -0.885 40.728 42.059 -0.743 0.000 0.894 316 L HN 0.469 nan 8.230 nan 0.000 0.432 317 G N -0.820 107.910 108.800 -0.116 0.000 2.446 317 G HA2 -0.303 3.647 3.960 -0.016 0.000 0.217 317 G HA3 -0.303 3.647 3.960 -0.016 0.000 0.217 317 G C 1.330 176.298 174.900 0.112 0.000 1.168 317 G CA 0.773 45.887 45.100 0.023 0.000 0.771 317 G HN 0.213 nan 8.290 nan 0.000 0.551 318 Y N 0.750 121.068 120.300 0.029 0.000 2.128 318 Y HA -0.071 4.470 4.550 -0.015 0.000 0.284 318 Y C 2.821 178.737 175.900 0.027 0.000 1.154 318 Y CA 0.928 59.045 58.100 0.029 0.000 1.149 318 Y CB -0.877 37.594 38.460 0.019 0.000 0.976 318 Y HN 0.109 nan 8.280 nan 0.000 0.505 319 R N 0.905 121.507 120.500 0.170 0.000 2.083 319 R HA -0.178 4.153 4.340 -0.016 0.000 0.237 319 R C 1.482 177.835 176.300 0.088 0.000 1.137 319 R CA 2.015 58.174 56.100 0.099 0.000 0.951 319 R CB -0.559 29.772 30.300 0.053 0.000 0.851 319 R HN 0.287 nan 8.270 nan 0.000 0.434 320 D N 0.287 120.743 120.400 0.093 0.000 2.123 320 D HA -0.142 4.488 4.640 -0.016 0.000 0.196 320 D C 1.706 178.057 176.300 0.085 0.000 0.992 320 D CA 1.691 55.745 54.000 0.090 0.000 0.833 320 D CB -0.260 40.606 40.800 0.109 0.000 0.954 320 D HN 0.391 nan 8.370 nan 0.000 0.455 321 A N 0.675 123.559 122.820 0.106 0.000 1.930 321 A HA 0.054 4.365 4.320 -0.016 0.000 0.217 321 A C 2.275 179.904 177.584 0.075 0.000 1.175 321 A CA 1.872 53.965 52.037 0.094 0.000 0.627 321 A CB -0.529 18.542 19.000 0.119 0.000 0.815 321 A HN 0.228 nan 8.150 nan 0.000 0.443 322 A N -0.226 122.641 122.820 0.077 0.000 1.930 322 A HA -0.129 4.182 4.320 -0.016 0.000 0.217 322 A C 1.921 179.533 177.584 0.046 0.000 1.175 322 A CA 1.528 53.599 52.037 0.056 0.000 0.627 322 A CB -0.442 18.590 19.000 0.054 0.000 0.815 322 A HN 0.607 nan 8.150 nan 0.000 0.443 323 E N -0.563 119.667 120.200 0.049 0.000 2.106 323 E HA -0.158 4.183 4.350 -0.016 0.000 0.192 323 E C 2.164 178.785 176.600 0.036 0.000 0.984 323 E CA 0.972 57.396 56.400 0.040 0.000 0.806 323 E CB -0.099 29.625 29.700 0.041 0.000 0.750 323 E HN 0.502 nan 8.360 nan 0.000 0.458 324 R N 0.906 121.430 120.500 0.040 0.000 2.280 324 R HA -0.006 4.324 4.340 -0.016 0.000 0.207 324 R C 1.448 177.767 176.300 0.032 0.000 1.043 324 R CA 0.373 56.494 56.100 0.035 0.000 1.006 324 R CB 0.044 30.366 30.300 0.038 0.000 0.885 324 R HN 0.038 nan 8.270 nan 0.000 0.467 325 S N 0.000 115.720 115.700 0.034 0.000 2.498 325 S HA 0.000 4.461 4.470 -0.016 0.000 0.327 325 S CA 0.000 58.218 58.200 0.029 0.000 1.107 325 S CB 0.000 63.219 63.200 0.031 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517