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 2d40_1_B DATA FIRST_RESID 36 DATA SEQUENCE PNANCAPAYW NYQEIRPXXX XXXXXXXXXX XXXXXLVLEN PALRGQSSIT DATA SEQUENCE ATLYAGLQLI XPGEVAPSHR HNQSALRFIV EGKGAFTAVD GERTPXNEGD DATA SEQUENCE FILTPQWRWH DHGNPGDEPV IWLDGLDLPL VNILGCGFAE DYPXXXXPVT DATA SEQUENCE RKEGDYLPRY AANXLPLRHQ TGNSSPIFNY RYDRSREVLH DLTRLGDADE DATA SEQUENCE WDGYKXRYVN PVTGGYPXPS XGAFLQLLPK GFASRVARTT DSTIYHVVEG DATA SEQUENCE SGQVIIGNET FSFSAKDIFV VPTWHGVSFQ TTQDSVLFSF SDRPVQEALG DATA SEQUENCE LFREAR 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 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.293 177.300 -0.011 0.000 1.155 36 P CA 0.000 63.020 63.100 -0.134 0.000 0.800 36 P CB 0.000 31.594 31.700 -0.177 0.000 0.726 37 N N 0.380 119.089 118.700 0.015 0.000 2.251 37 N HA 0.305 5.048 4.740 0.005 0.000 0.181 37 N C 0.163 175.736 175.510 0.104 0.000 1.019 37 N CA 0.340 53.423 53.050 0.055 0.000 0.862 37 N CB -0.038 38.470 38.487 0.035 0.000 0.992 37 N HN 0.765 nan 8.380 nan 0.000 0.429 38 A N 1.632 124.504 122.820 0.088 0.000 1.417 38 A HA -0.222 4.101 4.320 0.005 0.000 0.175 38 A C -0.341 177.291 177.584 0.081 0.000 1.209 38 A CA 0.277 52.372 52.037 0.098 0.000 0.621 38 A CB -1.240 17.854 19.000 0.157 0.000 1.088 38 A HN 0.497 nan 8.150 nan 0.000 0.157 39 N N 1.346 120.080 118.700 0.055 0.000 2.868 39 N HA 0.520 5.263 4.740 0.005 0.000 0.252 39 N C -0.264 175.269 175.510 0.038 0.000 1.130 39 N CA 0.497 53.576 53.050 0.048 0.000 1.026 39 N CB -0.085 38.426 38.487 0.041 0.000 1.335 39 N HN 1.357 nan 8.380 nan 0.000 0.516 40 C N -0.324 118.992 119.300 0.026 0.000 3.320 40 C HA 0.946 5.409 4.460 0.005 0.000 0.335 40 C C -0.473 174.507 174.990 -0.018 0.000 1.430 40 C CA -1.183 57.845 59.018 0.016 0.000 1.271 40 C CB 0.759 28.509 27.740 0.016 0.000 1.609 40 C HN 0.508 nan 8.230 nan 0.000 0.457 41 A N 0.401 123.215 122.820 -0.011 0.000 2.322 41 A HA 0.991 5.314 4.320 0.005 0.000 0.327 41 A C -2.986 174.577 177.584 -0.035 0.000 1.134 41 A CA -1.566 50.452 52.037 -0.031 0.000 0.831 41 A CB 0.188 19.203 19.000 0.026 0.000 1.288 41 A HN 0.762 nan 8.150 nan 0.000 0.472 42 P HA 0.345 nan 4.420 nan 0.000 0.264 42 P C -0.572 176.746 177.300 0.030 0.000 1.183 42 P CA 0.685 63.834 63.100 0.081 0.000 0.763 42 P CB 0.742 32.577 31.700 0.224 0.000 0.807 43 A N 3.168 125.935 122.820 -0.088 0.000 2.572 43 A HA 0.725 5.048 4.320 0.005 0.000 0.295 43 A C -2.024 175.240 177.584 -0.533 0.000 1.072 43 A CA -0.492 51.281 52.037 -0.440 0.000 0.691 43 A CB 1.354 20.013 19.000 -0.568 0.000 1.291 43 A HN 0.491 nan 8.150 nan 0.000 0.404 44 Y N 0.543 120.215 120.300 -1.046 0.000 2.504 44 Y HA 0.712 5.264 4.550 0.005 0.000 0.344 44 Y C -1.987 173.528 175.900 -0.641 0.000 1.023 44 Y CA -1.247 56.453 58.100 -0.668 0.000 1.020 44 Y CB 1.474 39.227 38.460 -1.179 0.000 1.282 44 Y HN 0.689 nan 8.280 nan 0.000 0.454 45 W N 4.886 125.731 121.300 -0.759 0.000 2.683 45 W HA 0.260 4.923 4.660 0.005 0.000 0.329 45 W C -0.864 175.163 176.519 -0.820 0.000 1.037 45 W CA -1.024 55.949 57.345 -0.619 0.000 1.232 45 W CB 2.027 31.346 29.460 -0.235 0.000 1.390 45 W HN 0.649 nan 8.180 nan 0.000 0.465 46 N N 2.622 121.094 118.700 -0.380 0.000 2.420 46 N HA 0.011 4.754 4.740 0.005 0.000 0.262 46 N C -0.290 175.308 175.510 0.146 0.000 1.144 46 N CA -0.104 52.911 53.050 -0.059 0.000 0.952 46 N CB 0.501 39.081 38.487 0.155 0.000 1.081 46 N HN 0.257 nan 8.380 nan 0.000 0.480 47 Y N 3.451 123.798 120.300 0.078 0.000 2.459 47 Y HA 0.039 4.593 4.550 0.005 0.000 0.349 47 Y C 0.379 176.330 175.900 0.085 0.000 1.266 47 Y CA 0.610 58.765 58.100 0.090 0.000 1.483 47 Y CB 0.443 38.979 38.460 0.126 0.000 1.362 47 Y HN 0.710 nan 8.280 nan 0.000 0.628 48 Q N 3.116 122.596 119.800 -0.534 0.000 2.419 48 Q HA -0.177 4.166 4.340 0.005 0.000 0.316 48 Q C -1.140 174.804 176.000 -0.095 0.000 1.434 48 Q CA 1.021 56.660 55.803 -0.274 0.000 0.780 48 Q CB -0.936 27.773 28.738 -0.048 0.000 1.083 48 Q HN 0.636 nan 8.270 nan 0.000 0.357 49 E N -0.264 119.872 120.200 -0.106 0.000 7.510 49 E HA -0.072 4.281 4.350 0.005 0.000 0.207 49 E C 0.145 176.720 176.600 -0.041 0.000 0.880 49 E CA 0.781 57.166 56.400 -0.025 0.000 1.680 49 E CB -0.880 28.841 29.700 0.035 0.000 0.894 49 E HN 0.543 nan 8.360 nan 0.000 0.263 50 I N 2.645 123.192 120.570 -0.038 0.000 4.488 50 I HA -0.383 3.790 4.170 0.005 0.000 0.054 50 I C 2.317 178.353 176.117 -0.134 0.000 0.609 50 I CA 1.860 63.131 61.300 -0.048 0.000 1.027 50 I CB -1.692 36.312 38.000 0.007 0.000 0.922 50 I HN 0.721 nan 8.210 nan 0.000 0.162 51 R N 2.565 122.899 120.500 -0.277 0.000 2.112 51 R HA -0.135 4.208 4.340 0.005 0.000 0.242 51 R C -0.658 175.531 176.300 -0.185 0.000 1.137 51 R CA 2.352 58.236 56.100 -0.359 0.000 0.944 51 R CB -1.331 28.580 30.300 -0.648 0.000 0.857 51 R HN 0.762 nan 8.270 nan 0.000 0.435 72 V N 4.222 124.085 119.914 -0.084 0.000 2.531 72 V HA 0.524 4.647 4.120 0.005 0.000 0.301 72 V C -0.421 175.595 176.094 -0.130 0.000 1.034 72 V CA -0.637 61.608 62.300 -0.092 0.000 0.865 72 V CB 1.656 33.408 31.823 -0.118 0.000 0.995 72 V HN 0.553 nan 8.190 nan 0.000 0.424 73 L N 3.190 124.343 121.223 -0.117 0.000 2.334 73 L HA 0.613 4.956 4.340 0.005 0.000 0.277 73 L C -0.007 176.681 176.870 -0.303 0.000 1.075 73 L CA -0.056 54.669 54.840 -0.191 0.000 0.804 73 L CB 1.630 43.652 42.059 -0.062 0.000 1.174 73 L HN 0.792 nan 8.230 nan 0.000 0.438 74 E N 2.708 122.622 120.200 -0.476 0.000 2.149 74 E HA 0.328 4.681 4.350 0.005 0.000 0.255 74 E C -0.799 175.599 176.600 -0.336 0.000 0.888 74 E CA -0.020 55.991 56.400 -0.647 0.000 0.742 74 E CB 0.656 29.798 29.700 -0.931 0.000 1.164 74 E HN 0.443 nan 8.360 nan 0.000 0.422 75 N N 4.331 123.019 118.700 -0.021 0.000 2.400 75 N HA 0.404 5.147 4.740 0.005 0.000 0.288 75 N C -2.310 173.414 175.510 0.358 0.000 1.024 75 N CA -1.655 51.476 53.050 0.136 0.000 0.894 75 N CB 1.415 39.965 38.487 0.106 0.000 1.173 75 N HN 0.316 nan 8.380 nan 0.000 0.487 76 P HA 0.155 nan 4.420 nan 0.000 0.306 76 P C -0.430 176.933 177.300 0.104 0.000 1.309 76 P CA -0.353 62.861 63.100 0.189 0.000 0.759 76 P CB 0.339 32.127 31.700 0.147 0.000 1.314 77 A N -0.002 122.853 122.820 0.058 0.000 1.865 77 A HA -0.090 4.233 4.320 0.005 0.000 0.197 77 A C 0.764 178.381 177.584 0.054 0.000 1.543 77 A CA 0.891 52.959 52.037 0.052 0.000 1.681 77 A CB -2.177 16.848 19.000 0.041 0.000 0.660 77 A HN 0.391 nan 8.150 nan 0.000 0.669 78 L N -0.336 120.925 121.223 0.064 0.000 3.209 78 L HA 0.212 4.555 4.340 0.005 0.000 0.279 78 L C 0.642 177.548 176.870 0.061 0.000 1.301 78 L CA -0.844 54.031 54.840 0.058 0.000 1.004 78 L CB 0.116 42.210 42.059 0.059 0.000 1.402 78 L HN 0.202 nan 8.230 nan 0.000 0.577 79 R N 1.670 122.207 120.500 0.062 0.000 3.058 79 R HA -0.160 4.183 4.340 0.005 0.000 0.231 79 R C 1.365 177.696 176.300 0.051 0.000 0.791 79 R CA 1.472 57.607 56.100 0.058 0.000 1.034 79 R CB -0.189 30.141 30.300 0.049 0.000 0.950 79 R HN 0.712 nan 8.270 nan 0.000 0.386 80 G N 3.168 112.000 108.800 0.053 0.000 2.347 80 G HA2 -0.375 3.588 3.960 0.005 0.000 0.247 80 G HA3 -0.375 3.588 3.960 0.005 0.000 0.247 80 G C 0.823 175.755 174.900 0.053 0.000 1.037 80 G CA 0.543 45.672 45.100 0.048 0.000 0.622 80 G HN 0.547 nan 8.290 nan 0.000 0.521 81 Q N 0.382 120.217 119.800 0.057 0.000 2.435 81 Q HA 0.408 4.751 4.340 0.005 0.000 0.207 81 Q C 1.588 177.636 176.000 0.080 0.000 0.956 81 Q CA 1.527 57.366 55.803 0.060 0.000 0.917 81 Q CB 0.055 28.828 28.738 0.059 0.000 0.997 81 Q HN 1.354 nan 8.270 nan 0.000 0.497 82 S N -0.154 115.598 115.700 0.086 0.000 3.711 82 S HA -0.176 4.297 4.470 0.005 0.000 0.374 82 S C -0.770 173.930 174.600 0.166 0.000 0.969 82 S CA 0.383 58.657 58.200 0.123 0.000 1.198 82 S CB -1.686 61.601 63.200 0.146 0.000 0.903 82 S HN 0.510 nan 8.310 nan 0.000 0.493 83 S N -0.124 115.625 115.700 0.082 0.000 2.626 83 S HA 0.510 4.983 4.470 0.005 0.000 0.275 83 S C 0.510 175.122 174.600 0.020 0.000 1.175 83 S CA -0.237 58.005 58.200 0.071 0.000 0.982 83 S CB 1.114 64.374 63.200 0.100 0.000 1.093 83 S HN 1.398 nan 8.310 nan 0.000 0.472 84 I N 2.023 122.567 120.570 -0.044 0.000 2.756 84 I HA 0.169 4.342 4.170 0.005 0.000 0.262 84 I C 0.573 176.711 176.117 0.035 0.000 1.225 84 I CA 1.887 63.181 61.300 -0.011 0.000 1.472 84 I CB -1.156 36.773 38.000 -0.118 0.000 1.094 84 I HN 0.961 nan 8.210 nan 0.000 0.454 85 T N -1.413 113.155 114.554 0.022 0.000 2.812 85 T HA 0.649 5.002 4.350 0.005 0.000 0.294 85 T C 0.891 175.612 174.700 0.035 0.000 1.159 85 T CA 0.030 62.141 62.100 0.018 0.000 1.008 85 T CB 1.569 70.426 68.868 -0.018 0.000 1.289 85 T HN 0.149 nan 8.240 nan 0.000 0.514 86 A N 0.173 123.013 122.820 0.033 0.000 2.172 86 A HA 0.026 4.349 4.320 0.005 0.000 0.216 86 A C 1.911 179.521 177.584 0.044 0.000 1.154 86 A CA 2.070 54.131 52.037 0.040 0.000 0.701 86 A CB -0.821 18.201 19.000 0.037 0.000 0.789 86 A HN 0.860 nan 8.150 nan 0.000 0.465 87 T N -3.995 110.585 114.554 0.043 0.000 2.969 87 T HA 0.507 4.860 4.350 0.005 0.000 0.250 87 T C 0.436 175.181 174.700 0.075 0.000 1.021 87 T CA -0.183 61.947 62.100 0.051 0.000 1.003 87 T CB -0.104 68.788 68.868 0.040 0.000 1.040 87 T HN 0.143 nan 8.240 nan 0.000 0.492 88 L N 0.842 122.116 121.223 0.085 0.000 2.319 88 L HA 0.672 5.015 4.340 0.005 0.000 0.267 88 L C -1.006 175.977 176.870 0.188 0.000 1.011 88 L CA -1.687 53.242 54.840 0.147 0.000 0.818 88 L CB 1.877 44.018 42.059 0.136 0.000 1.316 88 L HN 0.194 nan 8.230 nan 0.000 0.432 89 Y N 1.244 121.602 120.300 0.096 0.000 2.446 89 Y HA 0.764 5.317 4.550 0.005 0.000 0.338 89 Y C -0.677 175.305 175.900 0.137 0.000 1.055 89 Y CA -0.874 57.274 58.100 0.079 0.000 1.101 89 Y CB 1.744 40.235 38.460 0.051 0.000 1.221 89 Y HN 0.582 nan 8.280 nan 0.000 0.460 90 A N 2.999 125.489 122.820 -0.548 0.000 2.475 90 A HA 0.939 5.262 4.320 0.005 0.000 0.301 90 A C -0.733 176.390 177.584 -0.767 0.000 1.059 90 A CA -0.180 51.646 52.037 -0.351 0.000 0.710 90 A CB 1.425 20.361 19.000 -0.106 0.000 1.288 90 A HN 1.519 nan 8.150 nan 0.000 0.408 91 G N 0.099 108.686 108.800 -0.355 0.000 2.523 91 G HA2 0.531 4.494 3.960 0.005 0.000 0.291 91 G HA3 0.531 4.494 3.960 0.005 0.000 0.291 91 G C -1.668 173.150 174.900 -0.136 0.000 1.450 91 G CA -0.720 44.207 45.100 -0.288 0.000 0.790 91 G HN 0.597 nan 8.290 nan 0.000 0.496 92 L N 0.342 121.468 121.223 -0.161 0.000 2.357 92 L HA 0.607 4.950 4.340 0.005 0.000 0.273 92 L C 0.322 177.031 176.870 -0.269 0.000 1.080 92 L CA -0.294 54.443 54.840 -0.171 0.000 0.803 92 L CB 1.322 43.318 42.059 -0.106 0.000 1.174 92 L HN 0.700 nan 8.230 nan 0.000 0.443 93 Q N 1.487 120.963 119.800 -0.541 0.000 2.356 93 Q HA 0.595 4.938 4.340 0.005 0.000 0.270 93 Q C -1.615 173.877 176.000 -0.847 0.000 1.058 93 Q CA -0.735 54.606 55.803 -0.770 0.000 0.802 93 Q CB 2.896 30.856 28.738 -1.297 0.000 1.303 93 Q HN 0.457 nan 8.270 nan 0.000 0.444 94 L N 3.555 124.446 121.223 -0.555 0.000 2.346 94 L HA 0.747 5.090 4.340 0.005 0.000 0.274 94 L C -1.312 175.360 176.870 -0.329 0.000 1.007 94 L CA -0.382 54.236 54.840 -0.370 0.000 0.818 94 L CB 1.952 43.895 42.059 -0.193 0.000 1.284 94 L HN 0.635 nan 8.230 nan 0.000 0.424 98 G N 0.877 109.676 108.800 -0.001 0.000 2.148 98 G HA2 -0.243 3.720 3.960 0.005 0.000 0.254 98 G HA3 -0.243 3.720 3.960 0.005 0.000 0.254 98 G C 0.113 175.021 174.900 0.013 0.000 0.981 98 G CA 0.444 45.549 45.100 0.009 0.000 0.670 98 G HN 0.837 nan 8.290 nan 0.000 0.528 99 E N -0.143 120.063 120.200 0.011 0.000 2.249 99 E HA 0.578 4.931 4.350 0.005 0.000 0.280 99 E C -0.489 176.143 176.600 0.053 0.000 1.016 99 E CA -0.671 55.748 56.400 0.032 0.000 0.830 99 E CB 1.436 31.156 29.700 0.034 0.000 1.081 99 E HN 0.119 nan 8.360 nan 0.000 0.395 100 V N 2.935 122.888 119.914 0.065 0.000 2.588 100 V HA 0.533 4.656 4.120 0.005 0.000 0.304 100 V C -0.327 175.793 176.094 0.043 0.000 1.042 100 V CA -0.752 61.593 62.300 0.075 0.000 0.877 100 V CB 1.528 33.389 31.823 0.063 0.000 0.996 100 V HN 0.832 nan 8.190 nan 0.000 0.425 101 A N 7.186 129.984 122.820 -0.035 0.000 2.310 101 A HA 0.884 5.207 4.320 0.005 0.000 0.299 101 A C -2.312 175.183 177.584 -0.147 0.000 1.147 101 A CA -1.508 50.429 52.037 -0.167 0.000 0.818 101 A CB 0.533 19.274 19.000 -0.432 0.000 1.096 101 A HN 0.628 nan 8.150 nan 0.000 0.495 102 P HA 0.121 nan 4.420 nan 0.000 0.274 102 P C 0.031 177.302 177.300 -0.047 0.000 1.231 102 P CA -0.112 62.956 63.100 -0.053 0.000 0.790 102 P CB 0.934 32.610 31.700 -0.040 0.000 0.951 103 S N 1.798 117.503 115.700 0.007 0.000 2.549 103 S HA 0.268 4.741 4.470 0.005 0.000 0.279 103 S C -0.012 174.702 174.600 0.190 0.000 1.321 103 S CA -0.082 58.120 58.200 0.005 0.000 1.054 103 S CB -0.561 62.562 63.200 -0.128 0.000 0.899 103 S HN 0.802 nan 8.310 nan 0.000 0.497 104 H N 2.389 121.402 119.070 -0.095 0.000 2.948 104 H HA 0.654 5.214 4.556 0.005 0.000 0.315 104 H C -1.165 173.939 175.328 -0.375 0.000 1.360 104 H CA -1.106 54.949 56.048 0.011 0.000 1.125 104 H CB 0.931 30.673 29.762 -0.034 0.000 1.844 104 H HN 0.841 nan 8.280 nan 0.000 0.529 105 R N 0.588 120.636 120.500 -0.755 0.000 2.680 105 R HA 0.609 4.952 4.340 0.005 0.000 0.269 105 R C -1.924 173.969 176.300 -0.677 0.000 1.026 105 R CA -0.875 54.623 56.100 -1.004 0.000 0.889 105 R CB 2.040 31.502 30.300 -1.398 0.000 1.241 105 R HN 0.915 nan 8.270 nan 0.000 0.463 106 H N -1.372 117.614 119.070 -0.140 0.000 3.068 106 H HA 0.215 4.774 4.556 0.005 0.000 0.342 106 H C -0.933 174.580 175.328 0.309 0.000 1.284 106 H CA -0.825 55.336 56.048 0.189 0.000 1.181 106 H CB 0.896 30.728 29.762 0.117 0.000 1.898 106 H HN 0.840 nan 8.280 nan 0.000 0.540 107 N N 0.196 119.218 118.700 0.536 0.000 2.398 107 N HA -0.041 4.702 4.740 0.005 0.000 0.188 107 N C -0.601 175.030 175.510 0.200 0.000 1.122 107 N CA -0.356 52.882 53.050 0.313 0.000 0.866 107 N CB 0.325 38.866 38.487 0.089 0.000 0.970 107 N HN 0.418 nan 8.380 nan 0.000 0.462 108 Q N 1.077 121.015 119.800 0.230 0.000 2.332 108 Q HA 0.241 4.584 4.340 0.005 0.000 0.263 108 Q C -0.484 175.602 176.000 0.143 0.000 0.979 108 Q CA -0.024 55.843 55.803 0.107 0.000 0.885 108 Q CB 1.479 30.182 28.738 -0.058 0.000 1.218 108 Q HN 0.105 nan 8.270 nan 0.000 0.405 109 S N 0.679 116.415 115.700 0.059 0.000 2.632 109 S HA 0.814 5.287 4.470 0.005 0.000 0.271 109 S C -0.690 173.918 174.600 0.013 0.000 1.260 109 S CA -0.408 57.808 58.200 0.027 0.000 1.010 109 S CB 1.009 64.222 63.200 0.021 0.000 0.965 109 S HN 0.679 nan 8.310 nan 0.000 0.534 110 A N 1.209 124.012 122.820 -0.028 0.000 2.604 110 A HA 0.712 5.035 4.320 0.005 0.000 0.295 110 A C -1.564 175.980 177.584 -0.067 0.000 1.067 110 A CA -0.828 51.194 52.037 -0.024 0.000 0.683 110 A CB 0.768 19.767 19.000 -0.003 0.000 1.281 110 A HN 0.705 nan 8.150 nan 0.000 0.407 111 L N -1.467 119.727 121.223 -0.049 0.000 2.283 111 L HA 1.025 5.368 4.340 0.005 0.000 0.259 111 L C -0.331 176.516 176.870 -0.037 0.000 1.027 111 L CA -0.927 53.873 54.840 -0.066 0.000 0.828 111 L CB 1.535 43.640 42.059 0.077 0.000 1.380 111 L HN 0.682 nan 8.230 nan 0.000 0.425 112 R N 0.362 120.813 120.500 -0.082 0.000 2.533 112 R HA 0.561 4.904 4.340 0.005 0.000 0.288 112 R C -1.905 174.353 176.300 -0.071 0.000 1.039 112 R CA -0.346 55.702 56.100 -0.087 0.000 0.909 112 R CB 2.164 32.147 30.300 -0.529 0.000 1.195 112 R HN 0.569 nan 8.270 nan 0.000 0.438 113 F N 3.570 123.424 119.950 -0.160 0.000 2.375 113 F HA 0.372 4.902 4.527 0.005 0.000 0.361 113 F C 0.019 175.722 175.800 -0.162 0.000 1.117 113 F CA -0.949 56.883 58.000 -0.281 0.000 1.037 113 F CB 1.020 39.713 39.000 -0.511 0.000 1.192 113 F HN 0.271 nan 8.300 nan 0.000 0.452 114 I N 6.760 127.081 120.570 -0.414 0.000 2.662 114 I HA -0.028 4.145 4.170 0.005 0.000 0.285 114 I C 1.075 177.108 176.117 -0.140 0.000 1.161 114 I CA -0.194 60.993 61.300 -0.189 0.000 1.415 114 I CB 0.003 37.863 38.000 -0.234 0.000 1.385 114 I HN 0.671 nan 8.210 nan 0.000 0.552 115 V N 3.845 123.755 119.914 -0.006 0.000 2.346 115 V HA -0.021 4.102 4.120 0.005 0.000 0.244 115 V C 0.885 176.969 176.094 -0.017 0.000 1.037 115 V CA 1.728 64.015 62.300 -0.022 0.000 1.029 115 V CB -0.623 31.138 31.823 -0.102 0.000 0.663 115 V HN 1.078 nan 8.190 nan 0.000 0.454 116 E N -1.683 118.532 120.200 0.024 0.000 2.403 116 E HA 0.489 4.842 4.350 0.005 0.000 0.280 116 E C -0.454 176.177 176.600 0.052 0.000 1.101 116 E CA -0.434 55.991 56.400 0.041 0.000 0.856 116 E CB 1.339 31.093 29.700 0.091 0.000 1.303 116 E HN 0.648 nan 8.360 nan 0.000 0.441 117 G N 0.921 109.747 108.800 0.043 0.000 3.338 117 G HA2 0.097 4.060 3.960 0.005 0.000 0.686 117 G HA3 0.097 4.060 3.960 0.005 0.000 0.686 117 G C -0.995 173.919 174.900 0.025 0.000 1.053 117 G CA -0.222 44.901 45.100 0.039 0.000 0.852 117 G HN 0.576 nan 8.290 nan 0.000 0.545 118 K N 1.488 121.900 120.400 0.022 0.000 2.168 118 K HA 0.936 5.259 4.320 0.005 0.000 0.239 118 K C 1.219 177.830 176.600 0.018 0.000 0.999 118 K CA 1.377 57.674 56.287 0.017 0.000 0.900 118 K CB 1.178 33.690 32.500 0.020 0.000 1.111 118 K HN 2.594 nan 8.250 nan 0.000 0.452 119 G N 0.411 109.225 108.800 0.023 0.000 2.741 119 G HA2 0.332 4.295 3.960 0.005 0.000 0.222 119 G HA3 0.332 4.295 3.960 0.005 0.000 0.222 119 G C -0.338 174.570 174.900 0.012 0.000 1.364 119 G CA 0.009 45.125 45.100 0.028 0.000 0.866 119 G HN 1.850 nan 8.290 nan 0.000 0.555 120 A N -2.257 120.554 122.820 -0.015 0.000 2.443 120 A HA 0.507 4.830 4.320 0.005 0.000 0.686 120 A C 0.016 177.575 177.584 -0.041 0.000 0.144 120 A CA 1.678 53.640 52.037 -0.125 0.000 0.033 120 A CB -1.171 17.756 19.000 -0.121 0.000 3.972 120 A HN 2.720 nan 8.150 nan 0.000 0.548 121 F N -2.212 117.741 119.950 0.005 0.000 2.686 121 F HA 0.901 5.431 4.527 0.005 0.000 0.311 121 F C -0.256 175.543 175.800 -0.002 0.000 1.128 121 F CA -0.327 57.670 58.000 -0.005 0.000 0.946 121 F CB 1.126 40.141 39.000 0.026 0.000 1.336 121 F HN 0.829 nan 8.300 nan 0.000 0.457 122 T N 1.453 116.249 114.554 0.402 0.000 2.861 122 T HA 0.811 5.164 4.350 0.005 0.000 0.287 122 T C -0.854 174.060 174.700 0.357 0.000 1.003 122 T CA -0.473 61.801 62.100 0.290 0.000 0.977 122 T CB 1.548 70.446 68.868 0.049 0.000 0.996 122 T HN 0.976 nan 8.240 nan 0.000 0.448 123 A N 2.415 125.396 122.820 0.268 0.000 2.330 123 A HA 0.823 5.146 4.320 0.005 0.000 0.327 123 A C -0.792 176.743 177.584 -0.081 0.000 1.155 123 A CA -0.615 51.473 52.037 0.084 0.000 0.803 123 A CB 0.984 20.012 19.000 0.046 0.000 1.208 123 A HN 0.665 nan 8.150 nan 0.000 0.477 124 V N 2.776 122.503 119.914 -0.311 0.000 2.482 124 V HA 0.311 4.434 4.120 0.005 0.000 0.295 124 V C -0.057 175.801 176.094 -0.393 0.000 1.026 124 V CA -0.313 61.709 62.300 -0.464 0.000 0.856 124 V CB 1.270 32.512 31.823 -0.969 0.000 1.001 124 V HN 1.076 nan 8.190 nan 0.000 0.424 125 D N 4.093 124.358 120.400 -0.226 0.000 2.701 125 D HA -0.207 4.436 4.640 0.005 0.000 0.235 125 D C 1.130 177.352 176.300 -0.130 0.000 1.155 125 D CA 1.872 55.785 54.000 -0.145 0.000 0.649 125 D CB -0.709 40.013 40.800 -0.129 0.000 1.050 125 D HN 1.288 nan 8.370 nan 0.000 0.425 126 G N 0.017 108.735 108.800 -0.137 0.000 2.797 126 G HA2 -0.182 3.781 3.960 0.005 0.000 0.195 126 G HA3 -0.182 3.781 3.960 0.005 0.000 0.195 126 G C -0.041 174.820 174.900 -0.064 0.000 1.026 126 G CA 0.359 45.406 45.100 -0.089 0.000 0.759 126 G HN 0.612 nan 8.290 nan 0.000 0.475 127 E N 0.729 120.894 120.200 -0.058 0.000 2.317 127 E HA 0.727 5.080 4.350 0.005 0.000 0.270 127 E C -0.190 176.456 176.600 0.077 0.000 0.885 127 E CA -1.254 55.171 56.400 0.043 0.000 0.760 127 E CB 1.709 31.519 29.700 0.183 0.000 1.227 127 E HN 0.572 nan 8.360 nan 0.000 0.434 128 R N 0.905 121.425 120.500 0.033 0.000 2.787 128 R HA 0.668 5.011 4.340 0.005 0.000 0.271 128 R C -0.892 175.493 176.300 0.142 0.000 0.993 128 R CA -0.895 55.233 56.100 0.047 0.000 0.993 128 R CB 1.998 32.099 30.300 -0.331 0.000 1.155 128 R HN 0.521 nan 8.270 nan 0.000 0.486 129 T N 1.516 116.200 114.554 0.217 0.000 2.886 129 T HA 0.455 4.808 4.350 0.005 0.000 0.292 129 T C -2.574 172.214 174.700 0.148 0.000 1.012 129 T CA -2.103 60.080 62.100 0.138 0.000 0.982 129 T CB 1.815 70.704 68.868 0.036 0.000 1.018 129 T HN 0.411 nan 8.240 nan 0.000 0.451 133 E N 0.312 120.449 120.200 -0.105 0.000 2.694 133 E HA 0.155 4.508 4.350 0.005 0.000 0.250 133 E C 0.971 177.358 176.600 -0.355 0.000 0.963 133 E CA 1.580 57.870 56.400 -0.182 0.000 0.949 133 E CB -0.216 29.422 29.700 -0.104 0.000 0.911 133 E HN 0.761 nan 8.360 nan 0.000 0.500 134 G N 3.995 112.425 108.800 -0.616 0.000 2.217 134 G HA2 -0.241 3.722 3.960 0.005 0.000 0.246 134 G HA3 -0.241 3.722 3.960 0.005 0.000 0.246 134 G C -0.362 174.009 174.900 -0.882 0.000 0.990 134 G CA 0.069 44.556 45.100 -1.022 0.000 0.627 134 G HN 0.677 nan 8.290 nan 0.000 0.522 135 D N 0.303 120.384 120.400 -0.532 0.000 2.458 135 D HA 0.358 5.001 4.640 0.005 0.000 0.243 135 D C 0.136 176.153 176.300 -0.470 0.000 1.146 135 D CA -0.084 53.727 54.000 -0.314 0.000 0.877 135 D CB 0.413 41.100 40.800 -0.189 0.000 1.176 135 D HN 0.102 nan 8.370 nan 0.000 0.461 136 F N 4.103 123.834 119.950 -0.364 0.000 2.462 136 F HA 0.245 4.775 4.527 0.004 0.000 0.354 136 F C -0.513 175.183 175.800 -0.172 0.000 1.192 136 F CA -0.935 56.890 58.000 -0.290 0.000 1.173 136 F CB -0.224 38.510 39.000 -0.443 0.000 1.402 136 F HN 0.018 nan 8.300 nan 0.000 0.595 137 I N 5.731 126.072 120.570 -0.382 0.000 2.440 137 I HA 0.367 4.540 4.170 0.005 0.000 0.294 137 I C -0.073 175.764 176.117 -0.467 0.000 0.995 137 I CA -0.774 60.291 61.300 -0.392 0.000 1.306 137 I CB 1.027 38.857 38.000 -0.284 0.000 1.407 137 I HN 0.310 nan 8.210 nan 0.000 0.501 138 L N 4.149 125.149 121.223 -0.371 0.000 2.346 138 L HA 0.634 4.977 4.340 0.005 0.000 0.274 138 L C 0.457 177.189 176.870 -0.230 0.000 1.007 138 L CA -0.184 54.461 54.840 -0.324 0.000 0.818 138 L CB 2.217 44.101 42.059 -0.292 0.000 1.284 138 L HN 0.812 nan 8.230 nan 0.000 0.424 139 T N -0.504 113.887 114.554 -0.271 0.000 3.331 139 T HA 0.531 4.884 4.350 0.005 0.000 0.381 139 T C -2.548 171.946 174.700 -0.343 0.000 1.656 139 T CA -1.891 59.976 62.100 -0.388 0.000 1.453 139 T CB 0.385 68.879 68.868 -0.623 0.000 1.066 139 T HN 0.164 nan 8.240 nan 0.000 0.655 140 P HA 0.051 nan 4.420 nan 0.000 0.267 140 P C 0.225 177.428 177.300 -0.162 0.000 1.201 140 P CA -0.161 62.837 63.100 -0.170 0.000 0.775 140 P CB 0.439 32.049 31.700 -0.150 0.000 0.854 141 Q N 2.368 122.128 119.800 -0.066 0.000 2.395 141 Q HA -0.044 4.299 4.340 0.005 0.000 0.271 141 Q C 0.045 176.083 176.000 0.063 0.000 1.026 141 Q CA -0.527 55.279 55.803 0.007 0.000 0.900 141 Q CB 0.175 28.942 28.738 0.049 0.000 1.266 141 Q HN 0.514 nan 8.270 nan 0.000 0.430 142 W N 1.538 122.704 121.300 -0.222 0.000 5.950 142 W HA -0.251 4.412 4.660 0.005 0.000 0.383 142 W C -1.004 175.277 176.519 -0.395 0.000 1.418 142 W CA 0.444 57.604 57.345 -0.308 0.000 0.994 142 W CB -0.215 29.109 29.460 -0.226 0.000 2.552 142 W HN 0.724 nan 8.180 nan 0.000 1.551 143 R N -0.070 120.191 120.500 -0.399 0.000 2.513 143 R HA 0.159 4.502 4.340 0.005 0.000 0.301 143 R C -0.320 175.715 176.300 -0.442 0.000 0.968 143 R CA -0.767 55.077 56.100 -0.427 0.000 0.872 143 R CB 0.332 30.475 30.300 -0.262 0.000 1.177 143 R HN -0.028 nan 8.270 nan 0.000 0.444 144 W N 4.522 125.619 121.300 -0.340 0.000 2.391 144 W HA -0.058 4.605 4.660 0.005 0.000 0.339 144 W C 1.210 177.570 176.519 -0.265 0.000 1.252 144 W CA 0.583 57.685 57.345 -0.405 0.000 1.304 144 W CB 0.232 29.334 29.460 -0.595 0.000 1.179 144 W HN 0.477 nan 8.180 nan 0.000 0.567 145 H N 0.699 119.680 119.070 -0.149 0.000 2.930 145 H HA 0.643 5.202 4.556 0.005 0.000 0.371 145 H C -1.159 174.152 175.328 -0.027 0.000 1.169 145 H CA -1.347 54.622 56.048 -0.132 0.000 1.157 145 H CB 1.674 31.329 29.762 -0.180 0.000 1.789 145 H HN 0.524 nan 8.280 nan 0.000 0.547 146 D N -0.008 120.383 120.400 -0.016 0.000 2.838 146 D HA 0.450 5.093 4.640 0.005 0.000 0.334 146 D C -0.860 175.490 176.300 0.082 0.000 1.315 146 D CA -0.604 53.359 54.000 -0.061 0.000 0.917 146 D CB 1.520 42.285 40.800 -0.057 0.000 1.435 146 D HN 0.875 nan 8.370 nan 0.000 0.517 147 H N -2.768 116.382 119.070 0.132 0.000 2.948 147 H HA 0.857 5.416 4.556 0.005 0.000 0.315 147 H C -0.889 174.333 175.328 -0.177 0.000 1.360 147 H CA -1.007 55.061 56.048 0.033 0.000 1.125 147 H CB 1.334 31.085 29.762 -0.018 0.000 1.844 147 H HN 0.910 nan 8.280 nan 0.000 0.529 148 G N -0.435 108.051 108.800 -0.524 0.000 2.616 148 G HA2 0.410 4.373 3.960 0.005 0.000 0.294 148 G HA3 0.410 4.373 3.960 0.005 0.000 0.294 148 G C -2.004 172.466 174.900 -0.716 0.000 1.489 148 G CA -0.997 43.810 45.100 -0.489 0.000 0.836 148 G HN 1.095 nan 8.290 nan 0.000 0.527 149 N N 1.051 119.572 118.700 -0.298 0.000 2.442 149 N HA 0.525 5.268 4.740 0.005 0.000 0.274 149 N C -2.349 173.120 175.510 -0.069 0.000 1.002 149 N CA -1.912 51.011 53.050 -0.211 0.000 0.910 149 N CB 3.442 41.863 38.487 -0.110 0.000 1.244 149 N HN 0.266 nan 8.380 nan 0.000 0.492 150 P HA 0.143 nan 4.420 nan 0.000 0.253 150 P C -0.050 177.273 177.300 0.039 0.000 1.508 150 P CA 0.148 63.276 63.100 0.048 0.000 0.883 150 P CB 0.126 31.894 31.700 0.113 0.000 1.519 151 G N 0.130 108.942 108.800 0.020 0.000 2.816 151 G HA2 0.482 4.445 3.960 0.005 0.000 0.288 151 G HA3 0.482 4.445 3.960 0.005 0.000 0.288 151 G C -0.944 173.963 174.900 0.013 0.000 1.334 151 G CA -0.657 44.456 45.100 0.021 0.000 0.978 151 G HN -0.005 nan 8.290 nan 0.000 0.493 152 D N -0.306 120.103 120.400 0.014 0.000 2.325 152 D HA 0.368 5.011 4.640 0.005 0.000 0.262 152 D C 0.088 176.393 176.300 0.010 0.000 1.263 152 D CA 0.068 54.075 54.000 0.011 0.000 1.020 152 D CB -0.072 40.736 40.800 0.013 0.000 1.117 152 D HN 0.894 nan 8.370 nan 0.000 0.545 153 E N -4.030 116.175 120.200 0.010 0.000 7.535 153 E HA -0.148 4.205 4.350 0.005 0.000 0.448 153 E C -2.662 173.943 176.600 0.008 0.000 0.360 153 E CA -0.556 55.851 56.400 0.012 0.000 0.661 153 E CB -1.786 27.925 29.700 0.019 0.000 0.961 153 E HN 0.181 nan 8.360 nan 0.000 0.270 154 P HA 0.119 nan 4.420 nan 0.000 0.268 154 P C -0.623 176.688 177.300 0.017 0.000 1.204 154 P CA -0.322 62.779 63.100 0.002 0.000 0.768 154 P CB 0.768 32.469 31.700 0.002 0.000 0.842 155 V N 4.816 124.738 119.914 0.015 0.000 2.304 155 V HA 0.219 4.342 4.120 0.005 0.000 0.278 155 V C 0.299 176.429 176.094 0.060 0.000 1.018 155 V CA -0.405 61.935 62.300 0.068 0.000 0.814 155 V CB 1.059 32.946 31.823 0.108 0.000 1.021 155 V HN 0.317 nan 8.190 nan 0.000 0.440 156 I N 3.681 124.294 120.570 0.071 0.000 2.488 156 I HA 0.688 4.861 4.170 0.005 0.000 0.299 156 I C -0.229 175.979 176.117 0.152 0.000 0.984 156 I CA -0.833 60.476 61.300 0.015 0.000 1.250 156 I CB 0.985 39.031 38.000 0.075 0.000 1.389 156 I HN 0.978 nan 8.210 nan 0.000 0.488 157 W N 4.516 125.783 121.300 -0.055 0.000 3.217 157 W HA 0.753 5.416 4.660 0.005 0.000 0.323 157 W C -1.969 174.502 176.519 -0.079 0.000 1.216 157 W CA -1.430 55.863 57.345 -0.086 0.000 1.194 157 W CB 0.859 30.262 29.460 -0.096 0.000 1.397 157 W HN 0.583 nan 8.180 nan 0.000 0.537 158 L N 4.010 125.359 121.223 0.211 0.000 2.290 158 L HA 0.453 4.796 4.340 0.005 0.000 0.284 158 L C -0.591 176.421 176.870 0.237 0.000 1.078 158 L CA 0.212 55.100 54.840 0.080 0.000 0.815 158 L CB 0.404 42.413 42.059 -0.084 0.000 1.162 158 L HN 0.448 nan 8.230 nan 0.000 0.435 159 D N 3.654 124.174 120.400 0.200 0.000 2.177 159 D HA 0.656 5.299 4.640 0.005 0.000 0.247 159 D C -0.286 176.131 176.300 0.196 0.000 1.063 159 D CA 0.067 54.231 54.000 0.274 0.000 0.867 159 D CB 1.920 42.934 40.800 0.358 0.000 1.168 159 D HN 0.784 nan 8.370 nan 0.000 0.445 160 G N 1.619 110.476 108.800 0.096 0.000 2.707 160 G HA2 0.645 4.608 3.960 0.005 0.000 0.299 160 G HA3 0.645 4.608 3.960 0.005 0.000 0.299 160 G C -0.980 174.003 174.900 0.138 0.000 1.442 160 G CA -0.497 44.624 45.100 0.034 0.000 1.009 160 G HN 0.373 nan 8.290 nan 0.000 0.515 161 L N 0.866 122.260 121.223 0.285 0.000 2.479 161 L HA 0.550 4.893 4.340 0.005 0.000 0.255 161 L C -0.355 176.622 176.870 0.178 0.000 1.026 161 L CA -1.265 53.667 54.840 0.154 0.000 0.842 161 L CB 2.452 44.518 42.059 0.012 0.000 1.444 161 L HN 0.510 nan 8.230 nan 0.000 0.409 162 D N 0.450 120.904 120.400 0.091 0.000 2.395 162 D HA 0.095 4.738 4.640 0.005 0.000 0.226 162 D C 1.290 177.621 176.300 0.052 0.000 1.146 162 D CA -0.171 53.880 54.000 0.085 0.000 0.830 162 D CB 0.372 41.211 40.800 0.066 0.000 0.958 162 D HN 0.552 nan 8.370 nan 0.000 0.501 163 L N 0.129 121.371 121.223 0.031 0.000 2.043 163 L HA -0.138 4.205 4.340 0.005 0.000 0.212 163 L C -0.423 176.460 176.870 0.023 0.000 1.075 163 L CA 1.790 56.625 54.840 -0.008 0.000 0.752 163 L CB -1.270 40.754 42.059 -0.058 0.000 0.891 163 L HN 0.137 nan 8.230 nan 0.000 0.432 164 P HA -0.186 nan 4.420 nan 0.000 0.215 164 P C 1.728 179.049 177.300 0.035 0.000 1.157 164 P CA 1.006 64.138 63.100 0.052 0.000 0.863 164 P CB 0.020 31.764 31.700 0.073 0.000 0.787 165 L N 0.518 121.765 121.223 0.040 0.000 2.013 165 L HA -0.165 4.178 4.340 0.005 0.000 0.212 165 L C 2.294 179.175 176.870 0.019 0.000 1.073 165 L CA 1.991 56.849 54.840 0.030 0.000 0.753 165 L CB -1.433 40.647 42.059 0.035 0.000 0.890 165 L HN -0.098 nan 8.230 nan 0.000 0.432 166 V N -2.606 117.316 119.914 0.014 0.000 2.515 166 V HA -0.179 3.944 4.120 0.005 0.000 0.250 166 V C 2.298 178.386 176.094 -0.009 0.000 1.058 166 V CA 1.929 64.232 62.300 0.005 0.000 1.064 166 V CB -1.126 30.698 31.823 0.003 0.000 0.675 166 V HN 0.487 nan 8.190 nan 0.000 0.461 167 N N 0.944 119.638 118.700 -0.010 0.000 2.142 167 N HA -0.059 4.684 4.740 0.005 0.000 0.186 167 N C 1.860 177.363 175.510 -0.011 0.000 1.023 167 N CA 1.900 54.939 53.050 -0.019 0.000 0.852 167 N CB -0.582 37.898 38.487 -0.012 0.000 0.998 167 N HN 0.505 nan 8.380 nan 0.000 0.424 168 I N 1.024 121.595 120.570 0.001 0.000 2.454 168 I HA -0.052 4.121 4.170 0.005 0.000 0.254 168 I C 2.140 178.258 176.117 0.002 0.000 1.156 168 I CA 0.581 61.884 61.300 0.005 0.000 1.433 168 I CB -0.896 37.111 38.000 0.012 0.000 1.082 168 I HN 0.214 nan 8.210 nan 0.000 0.432 169 L N -0.109 121.114 121.223 0.001 0.000 2.375 169 L HA 0.308 4.651 4.340 0.005 0.000 0.215 169 L C 1.689 178.557 176.870 -0.004 0.000 1.108 169 L CA 0.837 55.678 54.840 0.002 0.000 0.830 169 L CB -0.556 41.508 42.059 0.008 0.000 0.959 169 L HN 0.489 nan 8.230 nan 0.000 0.457 170 G N -0.216 108.574 108.800 -0.017 0.000 2.401 170 G HA2 -0.231 3.732 3.960 0.005 0.000 0.283 170 G HA3 -0.231 3.732 3.960 0.005 0.000 0.283 170 G C 0.034 174.909 174.900 -0.042 0.000 1.117 170 G CA -0.014 45.063 45.100 -0.038 0.000 1.051 170 G HN 0.361 nan 8.290 nan 0.000 0.510 171 C N 0.405 119.680 119.300 -0.042 0.000 3.359 171 C HA 0.541 5.004 4.460 0.005 0.000 0.258 171 C C 1.625 176.600 174.990 -0.025 0.000 1.840 171 C CA -0.350 58.678 59.018 0.016 0.000 1.746 171 C CB 0.030 27.804 27.740 0.056 0.000 3.306 171 C HN 1.174 nan 8.230 nan 0.000 0.485 172 G N 0.874 109.570 108.800 -0.174 0.000 2.396 172 G HA2 0.491 4.454 3.960 0.005 0.000 0.292 172 G HA3 0.491 4.454 3.960 0.005 0.000 0.292 172 G C -0.721 173.958 174.900 -0.368 0.000 1.106 172 G CA 0.501 45.511 45.100 -0.149 0.000 1.055 172 G HN 0.314 nan 8.290 nan 0.000 0.424 173 F N 1.113 121.094 119.950 0.051 0.000 2.538 173 F HA 0.768 5.298 4.527 0.005 0.000 0.325 173 F C 0.406 176.395 175.800 0.314 0.000 1.066 173 F CA -0.555 57.511 58.000 0.111 0.000 0.946 173 F CB 2.724 41.688 39.000 -0.059 0.000 1.199 173 F HN 0.655 nan 8.300 nan 0.000 0.473 174 A N 1.620 124.737 122.820 0.494 0.000 2.566 174 A HA 0.682 5.005 4.320 0.005 0.000 0.297 174 A C -1.556 176.195 177.584 0.279 0.000 1.059 174 A CA -0.741 51.538 52.037 0.404 0.000 0.691 174 A CB 1.425 20.618 19.000 0.322 0.000 1.282 174 A HN 0.738 nan 8.150 nan 0.000 0.401 175 E N 1.011 121.268 120.200 0.096 0.000 2.210 175 E HA 0.425 4.778 4.350 0.005 0.000 0.266 175 E C -1.578 175.179 176.600 0.262 0.000 0.883 175 E CA -0.779 55.696 56.400 0.125 0.000 0.761 175 E CB 1.842 31.565 29.700 0.038 0.000 1.156 175 E HN 0.564 nan 8.360 nan 0.000 0.412 176 D N 2.844 123.399 120.400 0.258 0.000 2.494 176 D HA 0.024 4.667 4.640 0.005 0.000 0.217 176 D C -0.573 175.862 176.300 0.226 0.000 1.153 176 D CA -0.417 53.735 54.000 0.253 0.000 0.954 176 D CB -0.293 40.579 40.800 0.120 0.000 1.034 176 D HN 0.333 nan 8.370 nan 0.000 0.518 177 Y N 3.500 123.917 120.300 0.194 0.000 2.354 177 Y HA -0.218 4.335 4.550 0.005 0.000 0.415 177 Y C -1.260 174.471 175.900 -0.283 0.000 1.106 177 Y CA -1.183 56.672 58.100 -0.408 0.000 1.488 177 Y CB -0.833 37.257 38.460 -0.617 0.000 1.185 177 Y HN 0.384 nan 8.280 nan 0.000 0.407 184 V N 0.055 119.932 119.914 -0.062 0.000 2.251 184 V HA -0.001 4.122 4.120 0.005 0.000 0.230 184 V C 1.474 177.538 176.094 -0.050 0.000 1.032 184 V CA 2.295 64.555 62.300 -0.067 0.000 0.997 184 V CB -1.759 30.026 31.823 -0.063 0.000 0.643 184 V HN 0.691 nan 8.190 nan 0.000 0.462 185 T N -1.239 113.294 114.554 -0.035 0.000 7.776 185 T HA -0.258 4.095 4.350 0.005 0.000 0.302 185 T C 0.381 175.076 174.700 -0.008 0.000 2.093 185 T CA 1.782 63.870 62.100 -0.020 0.000 3.360 185 T CB -1.051 67.805 68.868 -0.020 0.000 1.793 185 T HN 0.891 nan 8.240 nan 0.000 1.076 186 R N 1.002 121.496 120.500 -0.009 0.000 2.508 186 R HA 0.414 4.757 4.340 0.005 0.000 0.283 186 R C -1.223 175.080 176.300 0.005 0.000 1.120 186 R CA -0.760 55.348 56.100 0.013 0.000 0.958 186 R CB 1.172 31.497 30.300 0.042 0.000 1.215 186 R HN 0.083 nan 8.270 nan 0.000 0.427 187 K N 2.072 122.472 120.400 -0.000 0.000 2.355 187 K HA 0.001 4.324 4.320 0.005 0.000 0.270 187 K C -0.105 176.489 176.600 -0.009 0.000 1.003 187 K CA -0.103 56.174 56.287 -0.017 0.000 0.957 187 K CB 0.729 33.213 32.500 -0.026 0.000 0.939 187 K HN 0.551 nan 8.250 nan 0.000 0.482 188 E N 0.701 120.882 120.200 -0.031 0.000 2.373 188 E HA -0.001 4.352 4.350 0.005 0.000 0.267 188 E C 0.519 177.075 176.600 -0.074 0.000 1.032 188 E CA 0.655 57.039 56.400 -0.027 0.000 0.889 188 E CB 0.431 30.102 29.700 -0.048 0.000 0.984 188 E HN 0.791 nan 8.360 nan 0.000 0.425 189 G N 4.410 113.136 108.800 -0.125 0.000 2.159 189 G HA2 -0.350 3.613 3.960 0.005 0.000 0.256 189 G HA3 -0.350 3.613 3.960 0.005 0.000 0.256 189 G C 0.608 175.335 174.900 -0.287 0.000 0.977 189 G CA 0.688 45.599 45.100 -0.314 0.000 0.652 189 G HN 0.779 nan 8.290 nan 0.000 0.531 190 D N -0.133 120.209 120.400 -0.096 0.000 2.092 190 D HA -0.172 4.471 4.640 0.005 0.000 0.193 190 D C 2.178 178.482 176.300 0.006 0.000 0.994 190 D CA 2.112 56.100 54.000 -0.019 0.000 0.828 190 D CB -0.283 40.575 40.800 0.097 0.000 0.963 190 D HN 0.846 nan 8.370 nan 0.000 0.450 191 Y N 0.288 120.650 120.300 0.103 0.000 2.365 191 Y HA -0.125 4.428 4.550 0.005 0.000 0.287 191 Y C 1.674 177.603 175.900 0.049 0.000 1.162 191 Y CA 0.782 59.003 58.100 0.202 0.000 1.260 191 Y CB -0.767 37.801 38.460 0.180 0.000 0.976 191 Y HN 0.090 nan 8.280 nan 0.000 0.548 192 L N 1.205 122.088 121.223 -0.567 0.000 2.005 192 L HA -0.079 4.264 4.340 0.005 0.000 0.207 192 L C 0.042 176.810 176.870 -0.170 0.000 1.072 192 L CA 1.447 56.021 54.840 -0.444 0.000 0.744 192 L CB -1.721 39.994 42.059 -0.574 0.000 0.895 192 L HN 0.205 nan 8.230 nan 0.000 0.433 193 P HA -0.139 nan 4.420 nan 0.000 0.224 193 P C 1.445 178.647 177.300 -0.163 0.000 1.157 193 P CA 1.209 64.230 63.100 -0.132 0.000 0.799 193 P CB 0.010 31.634 31.700 -0.126 0.000 0.809 194 R N -0.810 119.553 120.500 -0.229 0.000 2.073 194 R HA -0.088 4.255 4.340 0.005 0.000 0.229 194 R C 1.700 177.622 176.300 -0.632 0.000 1.120 194 R CA 1.524 57.341 56.100 -0.471 0.000 0.967 194 R CB -0.178 29.755 30.300 -0.613 0.000 0.862 194 R HN 0.210 nan 8.270 nan 0.000 0.436 195 Y N -2.689 117.612 120.300 0.001 0.000 2.526 195 Y HA 0.403 4.955 4.550 0.004 0.000 0.265 195 Y C 1.394 177.288 175.900 -0.009 0.000 1.092 195 Y CA 0.071 58.159 58.100 -0.021 0.000 1.277 195 Y CB 0.600 39.051 38.460 -0.016 0.000 1.228 195 Y HN 0.048 nan 8.280 nan 0.000 0.507 196 A N 0.200 123.091 122.820 0.119 0.000 2.500 196 A HA 0.688 5.011 4.320 0.005 0.000 0.267 196 A C 1.030 178.632 177.584 0.030 0.000 1.290 196 A CA 0.373 52.458 52.037 0.079 0.000 0.928 196 A CB -0.503 18.549 19.000 0.087 0.000 1.066 196 A HN 0.187 nan 8.150 nan 0.000 0.516 197 A N 1.076 123.897 122.820 0.002 0.000 3.154 197 A HA 0.508 4.831 4.320 0.005 0.000 0.310 197 A C 0.195 177.775 177.584 -0.006 0.000 1.093 197 A CA -0.623 51.408 52.037 -0.010 0.000 1.006 197 A CB -0.466 18.513 19.000 -0.035 0.000 1.084 197 A HN 0.428 nan 8.150 nan 0.000 0.549 201 P HA 0.290 nan 4.420 nan 0.000 0.268 201 P C 0.723 178.059 177.300 0.060 0.000 1.208 201 P CA -0.430 62.672 63.100 0.003 0.000 0.777 201 P CB 0.556 32.289 31.700 0.055 0.000 0.875 202 L N 1.105 122.356 121.223 0.046 0.000 2.109 202 L HA -0.033 4.310 4.340 0.005 0.000 0.207 202 L C 1.688 178.600 176.870 0.070 0.000 1.086 202 L CA 1.720 56.590 54.840 0.049 0.000 0.760 202 L CB -0.476 41.600 42.059 0.028 0.000 0.910 202 L HN 0.343 nan 8.230 nan 0.000 0.437 203 R N -1.916 118.630 120.500 0.076 0.000 2.696 203 R HA 0.090 4.433 4.340 0.005 0.000 0.355 203 R C 0.997 177.347 176.300 0.083 0.000 1.138 203 R CA -0.145 55.995 56.100 0.065 0.000 1.059 203 R CB -0.103 30.220 30.300 0.038 0.000 1.380 203 R HN 0.246 nan 8.270 nan 0.000 0.578 204 H N 2.212 121.315 119.070 0.055 0.000 2.497 204 H HA -0.214 4.345 4.556 0.004 0.000 0.294 204 H C 0.149 175.517 175.328 0.068 0.000 1.056 204 H CA 2.538 58.639 56.048 0.088 0.000 1.124 204 H CB 0.122 29.957 29.762 0.122 0.000 1.407 204 H HN 0.224 nan 8.280 nan 0.000 0.617 205 Q N 0.116 119.803 119.800 -0.189 0.000 2.951 205 Q HA -0.196 4.147 4.340 0.005 0.000 0.101 205 Q C -1.116 174.627 176.000 -0.429 0.000 1.562 205 Q CA 1.063 56.730 55.803 -0.227 0.000 0.418 205 Q CB -0.873 27.798 28.738 -0.112 0.000 0.625 205 Q HN 0.713 nan 8.270 nan 0.000 0.320 206 T N 1.610 116.009 114.554 -0.259 0.000 2.711 206 T HA 0.923 5.276 4.350 0.005 0.000 0.302 206 T C -0.894 173.781 174.700 -0.042 0.000 1.373 206 T CA 0.222 62.226 62.100 -0.160 0.000 1.000 206 T CB 2.010 70.834 68.868 -0.074 0.000 1.483 206 T HN 1.093 nan 8.240 nan 0.000 0.499 207 G N 1.017 109.803 108.800 -0.023 0.000 2.601 207 G HA2 0.474 4.437 3.960 0.005 0.000 0.291 207 G HA3 0.474 4.437 3.960 0.005 0.000 0.291 207 G C -0.605 174.294 174.900 -0.001 0.000 1.456 207 G CA 0.310 45.411 45.100 0.001 0.000 0.804 207 G HN 1.617 nan 8.290 nan 0.000 0.499 208 N N -1.147 117.560 118.700 0.012 0.000 2.708 208 N HA 0.108 4.851 4.740 0.005 0.000 0.255 208 N C -0.453 175.058 175.510 0.002 0.000 1.046 208 N CA 2.102 55.157 53.050 0.009 0.000 0.715 208 N CB -1.330 37.153 38.487 -0.007 0.000 0.895 208 N HN 2.334 nan 8.380 nan 0.000 0.545 209 S N -2.015 113.692 115.700 0.012 0.000 2.931 209 S HA 0.170 4.643 4.470 0.005 0.000 0.276 209 S C -0.657 173.942 174.600 -0.002 0.000 0.709 209 S CA -0.347 57.850 58.200 -0.006 0.000 0.744 209 S CB -0.125 63.050 63.200 -0.042 0.000 0.942 209 S HN 1.115 nan 8.310 nan 0.000 0.570 210 S N 3.729 119.430 115.700 0.002 0.000 2.455 210 S HA 0.448 4.921 4.470 0.005 0.000 0.278 210 S C -0.529 173.999 174.600 -0.120 0.000 1.216 210 S CA -1.120 57.076 58.200 -0.007 0.000 1.055 210 S CB 0.366 63.623 63.200 0.094 0.000 0.939 210 S HN 0.638 nan 8.310 nan 0.000 0.494 211 P HA -0.081 nan 4.420 nan 0.000 0.221 211 P C 0.484 177.554 177.300 -0.384 0.000 1.145 211 P CA 0.652 63.471 63.100 -0.468 0.000 0.795 211 P CB -0.149 30.882 31.700 -1.115 0.000 0.775 212 I N 1.611 121.981 120.570 -0.333 0.000 2.452 212 I HA 0.037 4.210 4.170 0.005 0.000 0.287 212 I C 1.382 177.152 176.117 -0.579 0.000 1.079 212 I CA -0.387 60.568 61.300 -0.574 0.000 1.387 212 I CB -0.944 36.689 38.000 -0.611 0.000 1.404 212 I HN 0.019 nan 8.210 nan 0.000 0.522 213 F N 2.602 121.961 119.950 -0.984 0.000 2.746 213 F HA 0.523 5.053 4.527 0.004 0.000 0.320 213 F C 0.314 175.769 175.800 -0.575 0.000 1.097 213 F CA -0.622 56.992 58.000 -0.643 0.000 1.195 213 F CB 0.196 38.910 39.000 -0.477 0.000 1.056 213 F HN 0.415 nan 8.300 nan 0.000 0.562 214 N N 0.695 118.846 118.700 -0.916 0.000 2.558 214 N HA 0.155 4.898 4.740 0.005 0.000 0.285 214 N C -2.008 173.306 175.510 -0.326 0.000 1.112 214 N CA -0.553 52.209 53.050 -0.480 0.000 0.857 214 N CB 0.545 38.798 38.487 -0.391 0.000 1.376 214 N HN 0.119 nan 8.380 nan 0.000 0.526 215 Y N 2.734 122.930 120.300 -0.174 0.000 2.632 215 Y HA 0.327 4.879 4.550 0.004 0.000 0.336 215 Y C 0.688 176.653 175.900 0.109 0.000 1.237 215 Y CA -0.617 57.516 58.100 0.055 0.000 1.595 215 Y CB -0.055 38.499 38.460 0.155 0.000 1.508 215 Y HN 0.170 nan 8.280 nan 0.000 0.480 216 R N 0.892 121.476 120.500 0.140 0.000 2.560 216 R HA -0.243 4.100 4.340 0.005 0.000 0.296 216 R C 0.918 177.351 176.300 0.222 0.000 0.873 216 R CA 0.511 56.689 56.100 0.130 0.000 1.140 216 R CB -0.080 30.264 30.300 0.073 0.000 0.875 216 R HN 0.760 nan 8.270 nan 0.000 0.419 217 Y N 3.341 123.675 120.300 0.056 0.000 2.352 217 Y HA -0.263 4.290 4.550 0.005 0.000 0.292 217 Y C 1.916 177.866 175.900 0.084 0.000 1.136 217 Y CA 1.779 59.934 58.100 0.092 0.000 1.227 217 Y CB 0.141 38.616 38.460 0.024 0.000 0.991 217 Y HN 0.770 nan 8.280 nan 0.000 0.545 218 D N 0.028 120.489 120.400 0.102 0.000 2.117 218 D HA -0.221 4.422 4.640 0.005 0.000 0.197 218 D C 1.824 178.096 176.300 -0.046 0.000 0.987 218 D CA 1.513 55.505 54.000 -0.012 0.000 0.829 218 D CB -0.610 40.202 40.800 0.020 0.000 0.961 218 D HN 0.366 nan 8.370 nan 0.000 0.460 219 R N 0.599 121.109 120.500 0.016 0.000 2.066 219 R HA 0.055 4.398 4.340 0.005 0.000 0.232 219 R C 2.777 179.098 176.300 0.034 0.000 1.131 219 R CA 1.315 57.434 56.100 0.032 0.000 0.955 219 R CB -0.389 29.953 30.300 0.070 0.000 0.851 219 R HN 0.063 nan 8.270 nan 0.000 0.432 220 S N 0.372 116.123 115.700 0.085 0.000 2.382 220 S HA -0.087 4.386 4.470 0.005 0.000 0.228 220 S C 1.845 176.418 174.600 -0.046 0.000 1.027 220 S CA 0.916 59.184 58.200 0.114 0.000 0.991 220 S CB -0.108 63.299 63.200 0.345 0.000 0.823 220 S HN 0.249 nan 8.310 nan 0.000 0.469 221 R N 0.856 121.207 120.500 -0.248 0.000 2.193 221 R HA 0.027 4.370 4.340 0.005 0.000 0.213 221 R C 2.197 178.396 176.300 -0.169 0.000 1.055 221 R CA 0.930 56.803 56.100 -0.377 0.000 0.995 221 R CB -0.039 29.767 30.300 -0.823 0.000 0.893 221 R HN 0.510 nan 8.270 nan 0.000 0.459 222 E N -0.150 119.988 120.200 -0.102 0.000 2.122 222 E HA -0.081 4.272 4.350 0.005 0.000 0.190 222 E C 1.806 178.408 176.600 0.004 0.000 0.977 222 E CA 0.497 56.888 56.400 -0.014 0.000 0.820 222 E CB 0.264 29.957 29.700 -0.011 0.000 0.770 222 E HN 0.045 nan 8.360 nan 0.000 0.462 223 V N 2.008 121.914 119.914 -0.014 0.000 2.220 223 V HA -0.352 3.771 4.120 0.005 0.000 0.250 223 V C 2.575 178.642 176.094 -0.045 0.000 1.056 223 V CA 2.016 64.304 62.300 -0.020 0.000 1.016 223 V CB -0.683 31.137 31.823 -0.005 0.000 0.639 223 V HN 0.377 nan 8.190 nan 0.000 0.446 224 L N -0.713 120.485 121.223 -0.043 0.000 2.012 224 L HA -0.273 4.070 4.340 0.005 0.000 0.210 224 L C 2.621 179.419 176.870 -0.120 0.000 1.073 224 L CA 2.330 57.131 54.840 -0.065 0.000 0.748 224 L CB -1.034 41.009 42.059 -0.026 0.000 0.891 224 L HN 0.550 nan 8.230 nan 0.000 0.431 225 H N 0.112 119.083 119.070 -0.164 0.000 2.390 225 H HA -0.217 4.342 4.556 0.005 0.000 0.298 225 H C 1.601 176.818 175.328 -0.184 0.000 1.106 225 H CA 1.989 57.935 56.048 -0.170 0.000 1.297 225 H CB 0.262 29.953 29.762 -0.119 0.000 1.375 225 H HN 0.349 nan 8.280 nan 0.000 0.509 226 D N 0.383 120.637 120.400 -0.244 0.000 2.183 226 D HA -0.059 4.584 4.640 0.005 0.000 0.203 226 D C 2.479 178.627 176.300 -0.254 0.000 0.969 226 D CA 0.369 54.209 54.000 -0.266 0.000 0.842 226 D CB -0.086 40.637 40.800 -0.128 0.000 0.957 226 D HN 0.382 nan 8.370 nan 0.000 0.484 227 L N 0.620 121.689 121.223 -0.256 0.000 2.217 227 L HA -0.078 4.265 4.340 0.005 0.000 0.211 227 L C 2.188 178.778 176.870 -0.466 0.000 1.107 227 L CA 1.324 56.012 54.840 -0.254 0.000 0.783 227 L CB -0.695 41.249 42.059 -0.192 0.000 0.919 227 L HN 0.157 nan 8.230 nan 0.000 0.442 228 T N -3.613 110.519 114.554 -0.704 0.000 3.072 228 T HA -0.112 4.241 4.350 0.005 0.000 0.266 228 T C 1.789 176.329 174.700 -0.266 0.000 1.127 228 T CA 0.539 62.214 62.100 -0.709 0.000 1.107 228 T CB -0.091 68.456 68.868 -0.534 0.000 0.910 228 T HN 0.119 nan 8.240 nan 0.000 0.513 229 R N -0.641 119.709 120.500 -0.250 0.000 2.362 229 R HA 0.470 4.813 4.340 0.005 0.000 0.227 229 R C 0.899 177.147 176.300 -0.086 0.000 0.905 229 R CA 0.064 56.070 56.100 -0.158 0.000 1.067 229 R CB 0.073 30.247 30.300 -0.210 0.000 1.078 229 R HN 0.244 nan 8.270 nan 0.000 0.516 230 L N -1.924 119.259 121.223 -0.067 0.000 2.701 230 L HA 0.466 4.809 4.340 0.005 0.000 0.238 230 L C 0.771 177.666 176.870 0.041 0.000 1.106 230 L CA 0.414 55.244 54.840 -0.016 0.000 0.898 230 L CB 1.054 43.101 42.059 -0.020 0.000 1.188 230 L HN 0.183 nan 8.230 nan 0.000 0.508 231 G N -2.131 106.727 108.800 0.096 0.000 2.321 231 G HA2 0.207 4.170 3.960 0.005 0.000 0.296 231 G HA3 0.207 4.170 3.960 0.005 0.000 0.296 231 G C -1.830 173.211 174.900 0.235 0.000 1.287 231 G CA -0.658 44.520 45.100 0.130 0.000 0.846 231 G HN -0.220 nan 8.290 nan 0.000 0.508 232 D N 0.032 120.528 120.400 0.159 0.000 2.354 232 D HA 0.632 5.275 4.640 0.005 0.000 0.247 232 D C 0.846 177.041 176.300 -0.176 0.000 1.138 232 D CA 0.681 54.737 54.000 0.094 0.000 0.958 232 D CB 1.523 42.345 40.800 0.037 0.000 1.144 232 D HN 0.673 nan 8.370 nan 0.000 0.458 233 A N 1.476 124.057 122.820 -0.398 0.000 2.407 233 A HA 0.238 4.561 4.320 0.005 0.000 0.248 233 A C -0.041 177.357 177.584 -0.310 0.000 1.082 233 A CA -0.320 51.218 52.037 -0.831 0.000 0.785 233 A CB 0.202 18.773 19.000 -0.716 0.000 1.020 233 A HN 0.640 nan 8.150 nan 0.000 0.489 234 D N 0.674 120.913 120.400 -0.269 0.000 2.308 234 D HA 0.243 4.886 4.640 0.005 0.000 0.251 234 D C 0.885 177.296 176.300 0.184 0.000 1.127 234 D CA -0.055 53.966 54.000 0.035 0.000 0.876 234 D CB 0.711 41.566 40.800 0.091 0.000 1.176 234 D HN 0.586 nan 8.370 nan 0.000 0.446 235 E N 2.561 122.854 120.200 0.155 0.000 2.209 235 E HA -0.164 4.189 4.350 0.005 0.000 0.196 235 E C 0.950 177.479 176.600 -0.118 0.000 0.993 235 E CA 1.245 57.587 56.400 -0.097 0.000 0.819 235 E CB 0.125 29.463 29.700 -0.602 0.000 0.745 235 E HN 0.680 nan 8.360 nan 0.000 0.477 236 W N 0.178 121.598 121.300 0.200 0.000 2.539 236 W HA -0.001 4.663 4.660 0.006 0.000 0.299 236 W C 1.197 177.917 176.519 0.333 0.000 1.165 236 W CA 0.390 57.858 57.345 0.205 0.000 1.400 236 W CB -0.169 29.360 29.460 0.114 0.000 1.123 236 W HN 0.064 nan 8.180 nan 0.000 0.533 237 D N -1.284 119.396 120.400 0.467 0.000 2.389 237 D HA 0.238 4.881 4.640 0.005 0.000 0.206 237 D C 1.550 177.850 176.300 -0.000 0.000 1.055 237 D CA 1.139 55.292 54.000 0.254 0.000 0.856 237 D CB 0.736 41.631 40.800 0.158 0.000 0.957 237 D HN 0.136 nan 8.370 nan 0.000 0.509 238 G N 1.004 109.712 108.800 -0.154 0.000 2.498 238 G HA2 -0.282 3.681 3.960 0.005 0.000 0.251 238 G HA3 -0.282 3.681 3.960 0.005 0.000 0.251 238 G C -0.809 173.783 174.900 -0.513 0.000 1.170 238 G CA -0.517 44.184 45.100 -0.665 0.000 0.944 238 G HN 0.225 nan 8.290 nan 0.000 0.567 239 Y N 2.210 122.396 120.300 -0.190 0.000 2.504 239 Y HA 0.656 5.209 4.550 0.005 0.000 0.339 239 Y C 0.871 176.732 175.900 -0.065 0.000 0.974 239 Y CA 0.030 58.075 58.100 -0.092 0.000 1.232 239 Y CB 1.337 39.745 38.460 -0.088 0.000 1.108 239 Y HN 0.643 nan 8.280 nan 0.000 0.509 243 Y N 2.314 122.486 120.300 -0.213 0.000 2.497 243 Y HA 0.302 4.855 4.550 0.005 0.000 0.334 243 Y C 0.829 176.649 175.900 -0.133 0.000 1.199 243 Y CA 0.449 58.426 58.100 -0.204 0.000 1.425 243 Y CB 1.147 39.351 38.460 -0.426 0.000 1.291 243 Y HN 0.376 nan 8.280 nan 0.000 0.562 244 V N 0.275 120.280 119.914 0.152 0.000 3.040 244 V HA 0.563 4.686 4.120 0.005 0.000 0.312 244 V C -0.834 175.394 176.094 0.222 0.000 1.115 244 V CA -1.245 61.127 62.300 0.119 0.000 0.998 244 V CB 2.146 33.999 31.823 0.051 0.000 1.042 244 V HN 0.740 nan 8.190 nan 0.000 0.433 245 N N 3.846 122.628 118.700 0.138 0.000 2.414 245 N HA 0.481 5.224 4.740 0.005 0.000 0.256 245 N C -1.637 173.932 175.510 0.097 0.000 1.029 245 N CA -2.350 50.782 53.050 0.136 0.000 0.948 245 N CB 1.640 40.184 38.487 0.095 0.000 1.102 245 N HN 0.572 nan 8.380 nan 0.000 0.496 246 P HA -0.044 nan 4.420 nan 0.000 0.233 246 P C 0.909 178.237 177.300 0.048 0.000 1.167 246 P CA 0.495 63.640 63.100 0.075 0.000 0.770 246 P CB 0.530 32.281 31.700 0.086 0.000 0.837 247 V N -0.921 119.019 119.914 0.042 0.000 3.235 247 V HA 0.002 4.125 4.120 0.005 0.000 0.259 247 V C 2.174 178.303 176.094 0.060 0.000 1.133 247 V CA 2.066 64.395 62.300 0.047 0.000 1.128 247 V CB -0.721 31.149 31.823 0.078 0.000 0.757 247 V HN 0.215 nan 8.190 nan 0.000 0.469 248 T N -1.873 112.710 114.554 0.049 0.000 3.028 248 T HA 0.300 4.653 4.350 0.005 0.000 0.262 248 T C 1.362 176.072 174.700 0.017 0.000 0.916 248 T CA 1.117 63.239 62.100 0.037 0.000 0.873 248 T CB 0.393 69.287 68.868 0.044 0.000 1.232 248 T HN 0.637 nan 8.240 nan 0.000 0.529 249 G N 0.895 109.703 108.800 0.014 0.000 2.189 249 G HA2 -0.163 3.800 3.960 0.005 0.000 0.267 249 G HA3 -0.163 3.800 3.960 0.005 0.000 0.267 249 G C 0.590 175.446 174.900 -0.073 0.000 0.975 249 G CA 0.467 45.557 45.100 -0.016 0.000 0.644 249 G HN 0.956 nan 8.290 nan 0.000 0.537 250 G N -1.289 107.476 108.800 -0.059 0.000 2.606 250 G HA2 0.606 4.569 3.960 0.005 0.000 0.262 250 G HA3 0.606 4.569 3.960 0.005 0.000 0.262 250 G C 0.001 174.821 174.900 -0.133 0.000 1.394 250 G CA -0.905 44.117 45.100 -0.129 0.000 1.044 250 G HN 0.234 nan 8.290 nan 0.000 0.553 251 Y N 0.627 120.933 120.300 0.009 0.000 2.330 251 Y HA 0.284 4.837 4.550 0.005 0.000 0.341 251 Y C -1.347 174.569 175.900 0.027 0.000 1.278 251 Y CA -1.147 56.952 58.100 -0.002 0.000 1.453 251 Y CB 0.047 38.495 38.460 -0.021 0.000 1.342 251 Y HN 0.240 nan 8.280 nan 0.000 0.590 258 A N 0.712 123.120 122.820 -0.687 0.000 2.414 258 A HA 0.965 5.288 4.320 0.005 0.000 0.306 258 A C -1.406 175.545 177.584 -1.054 0.000 1.054 258 A CA -0.717 50.825 52.037 -0.826 0.000 0.724 258 A CB 1.213 19.783 19.000 -0.717 0.000 1.267 258 A HN 0.909 nan 8.150 nan 0.000 0.418 259 F N 0.528 120.290 119.950 -0.313 0.000 2.577 259 F HA 0.769 5.299 4.527 0.004 0.000 0.318 259 F C -0.450 175.223 175.800 -0.211 0.000 1.065 259 F CA -0.944 56.908 58.000 -0.247 0.000 0.929 259 F CB 2.182 41.060 39.000 -0.203 0.000 1.237 259 F HN 0.448 nan 8.300 nan 0.000 0.468 260 L N 2.685 123.888 121.223 -0.033 0.000 2.410 260 L HA 0.552 4.895 4.340 0.005 0.000 0.270 260 L C -1.191 175.709 176.870 0.050 0.000 0.983 260 L CA -0.288 54.593 54.840 0.067 0.000 0.822 260 L CB 1.962 44.063 42.059 0.070 0.000 1.285 260 L HN 0.761 nan 8.230 nan 0.000 0.409 261 Q N 3.921 123.763 119.800 0.071 0.000 2.359 261 Q HA 0.593 4.936 4.340 0.005 0.000 0.274 261 Q C -1.893 174.127 176.000 0.033 0.000 1.074 261 Q CA -1.018 54.806 55.803 0.035 0.000 0.810 261 Q CB 2.666 31.394 28.738 -0.018 0.000 1.342 261 Q HN 0.557 nan 8.270 nan 0.000 0.427 262 L N 3.603 124.849 121.223 0.038 0.000 2.280 262 L HA 0.438 4.781 4.340 0.005 0.000 0.287 262 L C -1.628 175.217 176.870 -0.042 0.000 1.023 262 L CA -0.551 54.313 54.840 0.041 0.000 0.819 262 L CB 1.165 43.259 42.059 0.058 0.000 1.212 262 L HN 0.758 nan 8.230 nan 0.000 0.420 263 L N 8.037 129.210 121.223 -0.084 0.000 2.314 263 L HA 0.464 4.807 4.340 0.005 0.000 0.275 263 L C -2.065 174.787 176.870 -0.030 0.000 1.068 263 L CA -1.765 52.969 54.840 -0.175 0.000 0.894 263 L CB 0.617 42.648 42.059 -0.046 0.000 1.275 263 L HN 0.450 nan 8.230 nan 0.000 0.432 264 P HA -0.045 nan 4.420 nan 0.000 0.268 264 P C 0.542 177.928 177.300 0.144 0.000 1.208 264 P CA -0.289 62.849 63.100 0.064 0.000 0.777 264 P CB 0.530 32.280 31.700 0.083 0.000 0.875 265 K N 2.175 122.650 120.400 0.125 0.000 2.346 265 K HA -0.269 4.054 4.320 0.005 0.000 0.215 265 K C 1.358 178.045 176.600 0.145 0.000 0.710 265 K CA 2.822 59.181 56.287 0.120 0.000 0.941 265 K CB -2.208 30.349 32.500 0.096 0.000 0.509 265 K HN 0.588 nan 8.250 nan 0.000 0.900 266 G N 0.540 109.428 108.800 0.147 0.000 3.523 266 G HA2 0.221 4.184 3.960 0.005 0.000 0.270 266 G HA3 0.221 4.184 3.960 0.005 0.000 0.270 266 G C 0.012 175.021 174.900 0.181 0.000 1.134 266 G CA -0.498 44.678 45.100 0.127 0.000 0.825 266 G HN 0.378 nan 8.290 nan 0.000 0.534 267 F N 1.840 121.821 119.950 0.051 0.000 2.646 267 F HA 0.277 4.807 4.527 0.005 0.000 0.363 267 F C 0.439 176.265 175.800 0.043 0.000 1.143 267 F CA 0.207 58.235 58.000 0.045 0.000 1.356 267 F CB 0.862 39.900 39.000 0.063 0.000 1.055 267 F HN 0.166 nan 8.300 nan 0.000 0.606 268 A N 4.888 127.312 122.820 -0.660 0.000 2.679 268 A HA 0.489 4.812 4.320 0.005 0.000 0.288 268 A C -0.359 176.692 177.584 -0.889 0.000 1.160 268 A CA -0.080 51.624 52.037 -0.555 0.000 0.763 268 A CB 0.080 18.901 19.000 -0.299 0.000 1.270 268 A HN 0.982 nan 8.150 nan 0.000 0.417 269 S N 2.291 117.441 115.700 -0.918 0.000 2.600 269 S HA 0.562 5.035 4.470 0.005 0.000 0.265 269 S C 0.504 174.839 174.600 -0.441 0.000 1.325 269 S CA -0.221 57.545 58.200 -0.724 0.000 1.002 269 S CB 0.639 63.837 63.200 -0.003 0.000 0.921 269 S HN 0.740 nan 8.310 nan 0.000 0.554 270 R N 0.065 120.267 120.500 -0.497 0.000 2.517 270 R HA 0.590 4.933 4.340 0.005 0.000 0.250 270 R C -0.718 175.503 176.300 -0.131 0.000 1.213 270 R CA -0.895 54.957 56.100 -0.414 0.000 1.146 270 R CB 0.253 30.123 30.300 -0.718 0.000 1.279 270 R HN 0.516 nan 8.270 nan 0.000 0.597 271 V N 0.946 120.875 119.914 0.025 0.000 2.465 271 V HA 0.514 4.637 4.120 0.005 0.000 0.279 271 V C 0.004 176.254 176.094 0.259 0.000 1.045 271 V CA -0.412 61.935 62.300 0.077 0.000 0.938 271 V CB 1.027 32.837 31.823 -0.022 0.000 0.986 271 V HN 0.840 nan 8.190 nan 0.000 0.467 272 A N 5.914 128.819 122.820 0.141 0.000 2.384 272 A HA 0.946 5.269 4.320 0.005 0.000 0.312 272 A C -0.381 177.098 177.584 -0.175 0.000 1.113 272 A CA -0.906 51.140 52.037 0.015 0.000 0.779 272 A CB 1.673 20.725 19.000 0.086 0.000 1.307 272 A HN 0.771 nan 8.150 nan 0.000 0.436 273 R N -0.405 119.893 120.500 -0.337 0.000 2.725 273 R HA 0.760 5.103 4.340 0.005 0.000 0.277 273 R C -1.087 174.994 176.300 -0.365 0.000 0.987 273 R CA -0.324 55.452 56.100 -0.540 0.000 0.901 273 R CB 2.581 32.108 30.300 -1.288 0.000 1.207 273 R HN 0.985 nan 8.270 nan 0.000 0.463 274 T N -2.959 111.531 114.554 -0.106 0.000 2.792 274 T HA 0.224 4.577 4.350 0.005 0.000 0.303 274 T C 0.564 175.431 174.700 0.279 0.000 1.310 274 T CA -0.701 61.446 62.100 0.078 0.000 1.007 274 T CB 1.668 70.611 68.868 0.125 0.000 1.335 274 T HN 0.591 nan 8.240 nan 0.000 0.504 275 T N -1.981 112.687 114.554 0.190 0.000 3.069 275 T HA 0.218 4.571 4.350 0.005 0.000 0.252 275 T C -0.063 174.762 174.700 0.207 0.000 1.053 275 T CA -0.181 62.042 62.100 0.206 0.000 0.964 275 T CB -0.429 68.463 68.868 0.039 0.000 1.005 275 T HN 0.801 nan 8.240 nan 0.000 0.532 276 D N 1.513 122.065 120.400 0.254 0.000 2.329 276 D HA 0.258 4.901 4.640 0.005 0.000 0.232 276 D C -0.716 175.649 176.300 0.108 0.000 1.088 276 D CA -0.557 53.554 54.000 0.184 0.000 0.835 276 D CB 1.379 42.301 40.800 0.202 0.000 1.078 276 D HN -0.054 nan 8.370 nan 0.000 0.495 277 S N 1.982 117.721 115.700 0.065 0.000 2.555 277 S HA 0.158 4.631 4.470 0.005 0.000 0.293 277 S C 0.144 174.710 174.600 -0.057 0.000 1.248 277 S CA 0.032 58.242 58.200 0.017 0.000 1.096 277 S CB 0.057 63.258 63.200 0.002 0.000 0.881 277 S HN 0.447 nan 8.310 nan 0.000 0.498 278 T N 3.010 117.528 114.554 -0.061 0.000 2.885 278 T HA 0.485 4.838 4.350 0.005 0.000 0.285 278 T C -0.081 174.450 174.700 -0.283 0.000 1.019 278 T CA -0.455 61.511 62.100 -0.225 0.000 1.010 278 T CB 1.057 69.792 68.868 -0.222 0.000 1.022 278 T HN 0.330 nan 8.240 nan 0.000 0.466 279 I N 3.017 123.242 120.570 -0.575 0.000 2.330 279 I HA 0.445 4.618 4.170 0.005 0.000 0.289 279 I C -0.830 174.960 176.117 -0.545 0.000 1.001 279 I CA -1.259 59.734 61.300 -0.512 0.000 1.193 279 I CB -0.251 37.244 38.000 -0.841 0.000 1.345 279 I HN 0.713 nan 8.210 nan 0.000 0.461 280 Y N 3.616 123.641 120.300 -0.458 0.000 2.419 280 Y HA 0.666 5.219 4.550 0.005 0.000 0.328 280 Y C 0.310 175.957 175.900 -0.422 0.000 1.162 280 Y CA -0.546 57.214 58.100 -0.567 0.000 1.174 280 Y CB 1.348 39.201 38.460 -1.012 0.000 1.228 280 Y HN 0.762 nan 8.280 nan 0.000 0.473 281 H N 0.377 119.371 119.070 -0.127 0.000 2.934 281 H HA 0.486 5.045 4.556 0.005 0.000 0.340 281 H C -1.878 173.469 175.328 0.033 0.000 1.008 281 H CA -0.912 55.122 56.048 -0.024 0.000 1.317 281 H CB 0.900 30.685 29.762 0.038 0.000 1.670 281 H HN 0.446 nan 8.280 nan 0.000 0.516 282 V N 7.145 126.874 119.914 -0.309 0.000 2.415 282 V HA 0.002 4.125 4.120 0.005 0.000 0.267 282 V C 1.740 177.596 176.094 -0.396 0.000 1.042 282 V CA 0.462 62.652 62.300 -0.184 0.000 1.000 282 V CB 0.374 32.288 31.823 0.151 0.000 1.015 282 V HN 0.828 nan 8.190 nan 0.000 0.478 283 V N 3.023 122.822 119.914 -0.192 0.000 2.591 283 V HA 0.136 4.259 4.120 0.005 0.000 0.249 283 V C 0.647 176.745 176.094 0.007 0.000 1.053 283 V CA 1.679 63.923 62.300 -0.093 0.000 1.068 283 V CB -0.345 31.508 31.823 0.049 0.000 0.689 283 V HN 1.063 nan 8.190 nan 0.000 0.462 284 E N -1.535 118.720 120.200 0.092 0.000 2.388 284 E HA 0.582 4.935 4.350 0.005 0.000 0.282 284 E C -0.255 176.451 176.600 0.177 0.000 1.026 284 E CA -0.434 56.044 56.400 0.129 0.000 0.820 284 E CB 1.197 30.984 29.700 0.146 0.000 1.226 284 E HN 1.042 nan 8.360 nan 0.000 0.432 285 G N 0.800 109.704 108.800 0.173 0.000 2.422 285 G HA2 0.313 4.276 3.960 0.005 0.000 0.607 285 G HA3 0.313 4.276 3.960 0.005 0.000 0.607 285 G C -0.774 174.240 174.900 0.191 0.000 1.270 285 G CA -0.360 44.850 45.100 0.184 0.000 0.992 285 G HN 1.594 nan 8.290 nan 0.000 0.499 286 S N -1.580 114.170 115.700 0.083 0.000 2.567 286 S HA 1.051 5.524 4.470 0.005 0.000 0.270 286 S C 0.061 174.340 174.600 -0.535 0.000 1.152 286 S CA 0.409 58.460 58.200 -0.248 0.000 0.835 286 S CB 1.503 64.625 63.200 -0.130 0.000 1.115 286 S HN 2.906 nan 8.310 nan 0.000 0.459 287 G N 0.430 108.504 108.800 -1.210 0.000 2.356 287 G HA2 0.494 4.457 3.960 0.005 0.000 0.281 287 G HA3 0.494 4.457 3.960 0.005 0.000 0.281 287 G C -2.348 172.138 174.900 -0.689 0.000 1.246 287 G CA -0.550 44.109 45.100 -0.735 0.000 0.889 287 G HN 0.677 nan 8.290 nan 0.000 0.486 288 Q N -0.713 119.021 119.800 -0.110 0.000 2.351 288 Q HA 0.726 5.069 4.340 0.005 0.000 0.273 288 Q C -1.027 175.122 176.000 0.248 0.000 1.077 288 Q CA -0.632 55.202 55.803 0.053 0.000 0.843 288 Q CB 2.447 31.158 28.738 -0.045 0.000 1.367 288 Q HN 0.507 nan 8.270 nan 0.000 0.449 289 V N 1.213 121.166 119.914 0.065 0.000 2.735 289 V HA 0.528 4.651 4.120 0.005 0.000 0.310 289 V C -0.250 175.701 176.094 -0.238 0.000 1.061 289 V CA -0.770 61.422 62.300 -0.180 0.000 0.913 289 V CB 2.167 33.708 31.823 -0.472 0.000 1.005 289 V HN 0.582 nan 8.190 nan 0.000 0.428 290 I N 3.651 124.041 120.570 -0.300 0.000 2.354 290 I HA 0.520 4.693 4.170 0.005 0.000 0.292 290 I C -0.146 175.835 176.117 -0.226 0.000 0.989 290 I CA -0.498 60.653 61.300 -0.248 0.000 1.188 290 I CB 1.306 39.175 38.000 -0.218 0.000 1.342 290 I HN 0.548 nan 8.210 nan 0.000 0.457 291 I N 3.415 123.911 120.570 -0.122 0.000 2.437 291 I HA 0.614 4.787 4.170 0.005 0.000 0.279 291 I C 1.076 177.214 176.117 0.036 0.000 1.028 291 I CA -0.970 60.317 61.300 -0.022 0.000 1.142 291 I CB 0.739 38.790 38.000 0.085 0.000 1.266 291 I HN 1.114 nan 8.210 nan 0.000 0.461 292 G N 6.568 115.375 108.800 0.011 0.000 2.310 292 G HA2 -0.218 3.745 3.960 0.005 0.000 0.235 292 G HA3 -0.218 3.745 3.960 0.005 0.000 0.235 292 G C 0.584 175.462 174.900 -0.037 0.000 0.339 292 G CA 1.307 46.382 45.100 -0.042 0.000 1.058 292 G HN 1.821 nan 8.290 nan 0.000 0.460 293 N N 0.133 118.782 118.700 -0.085 0.000 6.750 293 N HA -0.279 4.464 4.740 0.005 0.000 0.412 293 N C 0.251 175.678 175.510 -0.139 0.000 0.937 293 N CA 1.945 54.934 53.050 -0.102 0.000 1.334 293 N CB -1.107 37.330 38.487 -0.083 0.000 0.815 293 N HN 1.661 nan 8.380 nan 0.000 0.330 294 E N -1.829 118.260 120.200 -0.185 0.000 2.360 294 E HA -0.271 4.082 4.350 0.005 0.000 0.238 294 E C -0.138 176.106 176.600 -0.594 0.000 1.186 294 E CA 1.239 57.439 56.400 -0.333 0.000 0.719 294 E CB -1.593 27.984 29.700 -0.205 0.000 1.236 294 E HN 0.758 nan 8.360 nan 0.000 0.386 295 T N -0.720 113.549 114.554 -0.475 0.000 2.623 295 T HA 0.179 4.532 4.350 0.005 0.000 0.359 295 T C -0.217 173.945 174.700 -0.897 0.000 1.077 295 T CA 0.825 62.621 62.100 -0.506 0.000 1.075 295 T CB 0.095 68.775 68.868 -0.313 0.000 0.999 295 T HN 0.236 nan 8.240 nan 0.000 0.548 296 F N 0.316 120.114 119.950 -0.253 0.000 2.639 296 F HA 0.374 4.904 4.527 0.005 0.000 0.320 296 F C -0.029 175.573 175.800 -0.330 0.000 1.128 296 F CA -0.954 56.817 58.000 -0.382 0.000 1.037 296 F CB 1.518 40.206 39.000 -0.520 0.000 1.288 296 F HN 0.511 nan 8.300 nan 0.000 0.463 297 S N 3.703 119.299 115.700 -0.174 0.000 2.554 297 S HA 0.872 5.345 4.470 0.005 0.000 0.278 297 S C -0.893 173.653 174.600 -0.090 0.000 1.242 297 S CA -0.268 57.850 58.200 -0.136 0.000 1.051 297 S CB 0.382 63.509 63.200 -0.122 0.000 0.986 297 S HN 0.524 nan 8.310 nan 0.000 0.502 298 F N 1.333 121.295 119.950 0.020 0.000 2.643 298 F HA 0.902 5.432 4.527 0.005 0.000 0.314 298 F C -0.539 175.390 175.800 0.216 0.000 1.096 298 F CA -0.742 57.383 58.000 0.208 0.000 0.953 298 F CB 1.256 40.439 39.000 0.304 0.000 1.345 298 F HN 0.653 nan 8.300 nan 0.000 0.468 299 S N 0.429 116.422 115.700 0.488 0.000 2.611 299 S HA 0.762 5.235 4.470 0.005 0.000 0.268 299 S C -0.776 174.036 174.600 0.353 0.000 1.156 299 S CA -0.762 57.618 58.200 0.299 0.000 0.817 299 S CB 0.706 64.015 63.200 0.182 0.000 1.122 299 S HN 1.918 nan 8.310 nan 0.000 0.466 300 A N 1.665 124.631 122.820 0.243 0.000 2.608 300 A HA 0.267 4.590 4.320 0.005 0.000 0.246 300 A C 1.150 178.820 177.584 0.143 0.000 0.998 300 A CA 0.986 53.126 52.037 0.172 0.000 0.796 300 A CB -0.776 18.305 19.000 0.135 0.000 0.895 300 A HN 1.328 nan 8.150 nan 0.000 0.508 301 K N 0.235 120.626 120.400 -0.016 0.000 3.529 301 K HA -0.176 4.147 4.320 0.005 0.000 0.313 301 K C -0.243 176.407 176.600 0.083 0.000 1.316 301 K CA 1.544 57.743 56.287 -0.148 0.000 0.988 301 K CB -2.135 30.081 32.500 -0.473 0.000 1.252 301 K HN 0.898 nan 8.250 nan 0.000 0.438 302 D N 0.763 121.307 120.400 0.239 0.000 2.419 302 D HA 0.156 4.799 4.640 0.005 0.000 0.236 302 D C 0.422 176.903 176.300 0.302 0.000 1.165 302 D CA 0.219 54.410 54.000 0.319 0.000 0.882 302 D CB 0.614 41.720 40.800 0.510 0.000 1.201 302 D HN 0.193 nan 8.370 nan 0.000 0.443 303 I N 0.848 121.585 120.570 0.279 0.000 2.545 303 I HA 0.813 4.986 4.170 0.005 0.000 0.292 303 I C -1.247 175.094 176.117 0.373 0.000 1.040 303 I CA -0.685 60.767 61.300 0.255 0.000 1.068 303 I CB 0.689 38.810 38.000 0.201 0.000 1.251 303 I HN 0.431 nan 8.210 nan 0.000 0.424 304 F N 4.425 124.558 119.950 0.305 0.000 2.692 304 F HA 0.908 5.438 4.527 0.005 0.000 0.320 304 F C -1.005 174.945 175.800 0.251 0.000 1.123 304 F CA -1.358 56.787 58.000 0.242 0.000 0.961 304 F CB 1.328 40.422 39.000 0.157 0.000 1.383 304 F HN 0.635 nan 8.300 nan 0.000 0.483 305 V N 1.895 122.041 119.914 0.386 0.000 2.577 305 V HA 0.681 4.804 4.120 0.005 0.000 0.303 305 V C -1.639 174.609 176.094 0.256 0.000 1.042 305 V CA -0.697 61.756 62.300 0.255 0.000 0.872 305 V CB 1.937 33.857 31.823 0.161 0.000 0.998 305 V HN 0.785 nan 8.190 nan 0.000 0.423 306 V N 9.633 129.704 119.914 0.262 0.000 2.304 306 V HA 0.417 4.540 4.120 0.005 0.000 0.269 306 V C -2.158 173.966 176.094 0.051 0.000 1.036 306 V CA -1.646 60.762 62.300 0.179 0.000 0.840 306 V CB 1.182 33.179 31.823 0.290 0.000 1.036 306 V HN 0.790 nan 8.190 nan 0.000 0.466 307 P HA 0.139 nan 4.420 nan 0.000 0.273 307 P C 0.315 177.629 177.300 0.023 0.000 1.250 307 P CA -0.141 62.848 63.100 -0.185 0.000 0.793 307 P CB 0.310 31.664 31.700 -0.577 0.000 1.011 308 T N 2.202 116.843 114.554 0.145 0.000 2.908 308 T HA -0.100 4.253 4.350 0.005 0.000 0.301 308 T C 0.349 175.360 174.700 0.518 0.000 1.019 308 T CA 0.630 62.900 62.100 0.284 0.000 1.152 308 T CB -0.646 68.354 68.868 0.219 0.000 0.966 308 T HN 0.531 nan 8.240 nan 0.000 0.540 309 W N 2.758 124.137 121.300 0.132 0.000 3.834 309 W HA -0.244 4.418 4.660 0.005 0.000 0.320 309 W C -0.325 176.230 176.519 0.060 0.000 1.201 309 W CA 0.234 57.619 57.345 0.066 0.000 0.701 309 W CB -1.517 27.951 29.460 0.013 0.000 2.264 309 W HN 0.790 nan 8.180 nan 0.000 1.413 310 H N 0.068 119.132 119.070 -0.010 0.000 2.489 310 H HA 0.382 4.941 4.556 0.005 0.000 0.322 310 H C 1.037 176.273 175.328 -0.152 0.000 1.091 310 H CA 0.231 56.237 56.048 -0.071 0.000 1.291 310 H CB 1.047 30.815 29.762 0.010 0.000 1.436 310 H HN 0.024 nan 8.280 nan 0.000 0.480 311 G N 1.737 110.459 108.800 -0.130 0.000 2.467 311 G HA2 0.324 4.287 3.960 0.005 0.000 0.257 311 G HA3 0.324 4.287 3.960 0.005 0.000 0.257 311 G C -0.560 174.266 174.900 -0.124 0.000 1.227 311 G CA -0.288 44.712 45.100 -0.167 0.000 0.835 311 G HN 0.419 nan 8.290 nan 0.000 0.556 312 V N 1.401 121.227 119.914 -0.147 0.000 2.656 312 V HA 0.863 4.986 4.120 0.005 0.000 0.307 312 V C -0.331 175.541 176.094 -0.370 0.000 1.051 312 V CA -0.100 62.031 62.300 -0.280 0.000 0.893 312 V CB 2.204 33.875 31.823 -0.253 0.000 0.999 312 V HN 1.368 nan 8.190 nan 0.000 0.426 313 S N 5.236 120.548 115.700 -0.647 0.000 2.570 313 S HA 0.829 5.302 4.470 0.005 0.000 0.270 313 S C -1.324 172.799 174.600 -0.795 0.000 1.149 313 S CA -0.691 57.168 58.200 -0.567 0.000 0.837 313 S CB 1.681 64.716 63.200 -0.276 0.000 1.124 313 S HN 0.580 nan 8.310 nan 0.000 0.465 314 F N -0.035 119.916 119.950 0.001 0.000 2.588 314 F HA 0.746 5.276 4.527 0.005 0.000 0.314 314 F C -0.575 175.249 175.800 0.039 0.000 1.069 314 F CA -0.765 57.279 58.000 0.074 0.000 0.931 314 F CB 2.221 41.341 39.000 0.199 0.000 1.260 314 F HN 0.446 nan 8.300 nan 0.000 0.465 315 Q N 0.862 120.825 119.800 0.271 0.000 2.295 315 Q HA 0.431 4.774 4.340 0.005 0.000 0.259 315 Q C -0.582 175.533 176.000 0.190 0.000 0.966 315 Q CA -0.779 55.109 55.803 0.141 0.000 0.763 315 Q CB 2.013 30.763 28.738 0.020 0.000 1.283 315 Q HN 0.696 nan 8.270 nan 0.000 0.445 316 T N -2.351 112.340 114.554 0.228 0.000 2.925 316 T HA 0.609 4.962 4.350 0.005 0.000 0.285 316 T C 0.749 175.512 174.700 0.105 0.000 1.021 316 T CA -0.206 62.014 62.100 0.201 0.000 1.042 316 T CB 1.462 70.509 68.868 0.299 0.000 1.037 316 T HN 0.571 nan 8.240 nan 0.000 0.481 317 T N -1.029 113.551 114.554 0.044 0.000 3.054 317 T HA 0.262 4.615 4.350 0.005 0.000 0.255 317 T C 0.943 175.669 174.700 0.044 0.000 1.035 317 T CA -0.241 61.875 62.100 0.027 0.000 0.941 317 T CB 0.219 69.076 68.868 -0.017 0.000 1.026 317 T HN 0.477 nan 8.240 nan 0.000 0.533 318 Q N 0.753 120.594 119.800 0.068 0.000 1.981 318 Q HA 0.422 4.765 4.340 0.005 0.000 0.157 318 Q C -0.981 175.074 176.000 0.091 0.000 0.503 318 Q CA 0.176 56.023 55.803 0.073 0.000 0.695 318 Q CB 0.485 29.264 28.738 0.068 0.000 1.038 318 Q HN 0.328 nan 8.270 nan 0.000 0.388 319 D N 0.007 120.471 120.400 0.106 0.000 2.087 319 D HA 0.180 4.823 4.640 0.005 0.000 0.161 319 D C -1.626 174.748 176.300 0.122 0.000 1.196 319 D CA -0.016 54.045 54.000 0.102 0.000 0.916 319 D CB 0.729 41.576 40.800 0.079 0.000 2.216 319 D HN 0.238 nan 8.370 nan 0.000 0.512 320 S N 0.059 115.844 115.700 0.142 0.000 2.500 320 S HA 0.851 5.324 4.470 0.005 0.000 0.301 320 S C -0.470 174.214 174.600 0.139 0.000 1.092 320 S CA -0.725 57.585 58.200 0.182 0.000 1.030 320 S CB 2.076 65.462 63.200 0.309 0.000 1.031 320 S HN 0.100 nan 8.310 nan 0.000 0.483 321 V N 3.154 123.162 119.914 0.158 0.000 2.459 321 V HA 0.533 4.656 4.120 0.005 0.000 0.295 321 V C -1.023 175.147 176.094 0.127 0.000 1.029 321 V CA -0.685 61.709 62.300 0.156 0.000 0.874 321 V CB 1.190 33.162 31.823 0.249 0.000 0.985 321 V HN 0.789 nan 8.190 nan 0.000 0.438 322 L N 5.242 126.520 121.223 0.092 0.000 2.349 322 L HA 0.548 4.891 4.340 0.005 0.000 0.278 322 L C -0.652 176.290 176.870 0.120 0.000 0.996 322 L CA -0.204 54.683 54.840 0.077 0.000 0.825 322 L CB 1.297 43.387 42.059 0.051 0.000 1.243 322 L HN 0.607 nan 8.230 nan 0.000 0.412 323 F N 3.251 123.148 119.950 -0.089 0.000 2.399 323 F HA 0.767 5.297 4.527 0.005 0.000 0.334 323 F C 0.115 175.821 175.800 -0.157 0.000 1.097 323 F CA -0.178 57.701 58.000 -0.202 0.000 1.076 323 F CB 1.538 40.106 39.000 -0.720 0.000 1.162 323 F HN 0.573 nan 8.300 nan 0.000 0.495 324 S N 5.287 120.380 115.700 -1.011 0.000 2.547 324 S HA 0.783 5.256 4.470 0.005 0.000 0.270 324 S C -1.273 172.937 174.600 -0.651 0.000 1.150 324 S CA -0.832 56.925 58.200 -0.739 0.000 0.850 324 S CB 1.546 64.318 63.200 -0.713 0.000 1.118 324 S HN 0.968 nan 8.310 nan 0.000 0.461 325 F N -0.416 119.186 119.950 -0.580 0.000 2.619 325 F HA 0.920 5.450 4.527 0.005 0.000 0.308 325 F C -0.479 175.223 175.800 -0.162 0.000 1.097 325 F CA -0.336 57.452 58.000 -0.354 0.000 0.953 325 F CB 1.431 40.224 39.000 -0.345 0.000 1.287 325 F HN 1.078 nan 8.300 nan 0.000 0.446 326 S N 0.312 116.000 115.700 -0.021 0.000 2.843 326 S HA 0.370 4.843 4.470 0.005 0.000 0.301 326 S C -1.238 173.357 174.600 -0.008 0.000 1.206 326 S CA -0.165 57.983 58.200 -0.087 0.000 0.875 326 S CB 1.378 64.551 63.200 -0.046 0.000 1.248 326 S HN 0.918 nan 8.310 nan 0.000 0.555 327 D N -0.662 119.729 120.400 -0.015 0.000 2.587 327 D HA 0.193 4.836 4.640 0.005 0.000 0.233 327 D C 1.031 177.299 176.300 -0.053 0.000 1.213 327 D CA -0.489 53.499 54.000 -0.021 0.000 0.827 327 D CB -0.098 40.707 40.800 0.009 0.000 1.006 327 D HN 0.521 nan 8.370 nan 0.000 0.490 328 R N 0.663 121.105 120.500 -0.097 0.000 2.091 328 R HA -0.060 4.283 4.340 0.005 0.000 0.238 328 R C -0.756 175.396 176.300 -0.247 0.000 1.136 328 R CA 1.380 57.393 56.100 -0.145 0.000 0.959 328 R CB -0.757 29.432 30.300 -0.184 0.000 0.856 328 R HN 0.177 nan 8.270 nan 0.000 0.437 329 P HA -0.195 nan 4.420 nan 0.000 0.215 329 P C 1.391 178.620 177.300 -0.118 0.000 1.157 329 P CA 1.922 64.765 63.100 -0.429 0.000 0.874 329 P CB -0.133 31.225 31.700 -0.570 0.000 0.790 330 V N -2.541 117.323 119.914 -0.083 0.000 2.515 330 V HA -0.268 3.855 4.120 0.005 0.000 0.250 330 V C 2.111 178.216 176.094 0.019 0.000 1.058 330 V CA 1.607 63.897 62.300 -0.016 0.000 1.064 330 V CB -1.661 30.159 31.823 -0.005 0.000 0.675 330 V HN 0.108 nan 8.190 nan 0.000 0.461 331 Q N 0.388 120.207 119.800 0.032 0.000 2.050 331 Q HA -0.215 4.128 4.340 0.005 0.000 0.202 331 Q C 2.394 178.463 176.000 0.114 0.000 0.980 331 Q CA 2.261 58.122 55.803 0.097 0.000 0.840 331 Q CB -0.204 28.645 28.738 0.184 0.000 0.898 331 Q HN 0.772 nan 8.270 nan 0.000 0.424 332 E N 0.419 120.671 120.200 0.086 0.000 2.107 332 E HA -0.108 4.245 4.350 0.005 0.000 0.191 332 E C 1.966 178.619 176.600 0.088 0.000 0.982 332 E CA 0.657 57.121 56.400 0.106 0.000 0.809 332 E CB -0.069 29.663 29.700 0.053 0.000 0.756 332 E HN 0.316 nan 8.360 nan 0.000 0.459 333 A N 1.127 123.990 122.820 0.071 0.000 1.986 333 A HA -0.169 4.154 4.320 0.005 0.000 0.220 333 A C 2.001 179.616 177.584 0.052 0.000 1.171 333 A CA 1.148 53.222 52.037 0.060 0.000 0.640 333 A CB -0.486 18.543 19.000 0.048 0.000 0.811 333 A HN 0.175 nan 8.150 nan 0.000 0.451 334 L N -1.536 119.719 121.223 0.053 0.000 2.592 334 L HA 0.238 4.581 4.340 0.005 0.000 0.227 334 L C 1.514 178.414 176.870 0.050 0.000 1.127 334 L CA 0.432 55.299 54.840 0.045 0.000 0.884 334 L CB -0.455 41.627 42.059 0.038 0.000 1.065 334 L HN 0.570 nan 8.230 nan 0.000 0.457 335 G N 0.933 109.775 108.800 0.069 0.000 2.147 335 G HA2 -0.277 3.686 3.960 0.005 0.000 0.244 335 G HA3 -0.277 3.686 3.960 0.005 0.000 0.244 335 G C 0.520 175.464 174.900 0.074 0.000 1.005 335 G CA 0.298 45.441 45.100 0.072 0.000 0.713 335 G HN 0.380 nan 8.290 nan 0.000 0.515 336 L N -1.157 120.124 121.223 0.097 0.000 2.664 336 L HA 0.453 4.796 4.340 0.005 0.000 0.233 336 L C 1.153 178.087 176.870 0.107 0.000 1.113 336 L CA -0.589 54.294 54.840 0.071 0.000 0.896 336 L CB 0.203 42.291 42.059 0.048 0.000 1.163 336 L HN 0.265 nan 8.230 nan 0.000 0.497 337 F N 2.244 122.205 119.950 0.018 0.000 2.495 337 F HA 0.387 4.917 4.527 0.005 0.000 0.365 337 F C 0.543 176.366 175.800 0.039 0.000 1.090 337 F CA -0.136 57.887 58.000 0.037 0.000 1.235 337 F CB 0.356 39.392 39.000 0.060 0.000 1.119 337 F HN -0.112 nan 8.300 nan 0.000 0.562 338 R N 4.442 124.429 120.500 -0.854 0.000 2.836 338 R HA 0.491 4.834 4.340 0.005 0.000 0.269 338 R C -1.754 174.081 176.300 -0.776 0.000 1.010 338 R CA -0.794 54.896 56.100 -0.683 0.000 0.930 338 R CB 2.044 32.151 30.300 -0.322 0.000 1.218 338 R HN 0.852 nan 8.270 nan 0.000 0.473 339 E N 0.971 120.998 120.200 -0.289 0.000 2.335 339 E HA 0.550 4.903 4.350 0.005 0.000 0.280 339 E C -2.222 174.348 176.600 -0.050 0.000 0.918 339 E CA -0.648 55.658 56.400 -0.155 0.000 0.765 339 E CB 2.108 31.719 29.700 -0.150 0.000 1.218 339 E HN 0.697 nan 8.360 nan 0.000 0.425 340 A N 3.846 126.581 122.820 -0.142 0.000 2.414 340 A HA 0.837 5.160 4.320 0.005 0.000 0.306 340 A C -0.868 176.539 177.584 -0.295 0.000 1.054 340 A CA -0.626 51.310 52.037 -0.168 0.000 0.724 340 A CB 1.495 20.408 19.000 -0.145 0.000 1.267 340 A HN 0.656 nan 8.150 nan 0.000 0.418 341 R N 0.000 120.302 120.500 -0.329 0.000 2.786 341 R HA 0.000 4.343 4.340 0.005 0.000 0.208 341 R CA 0.000 55.813 56.100 -0.478 0.000 0.921 341 R CB 0.000 29.602 30.300 -1.163 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535