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 1f3b_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGKPVLHYFN ARGRMECIRW LLAAAGVEFE EKFIQSPEDL EKLKKDGNLM DATA SEQUENCE FDQVPMVEID GMKLAQTRAI LNYIATKYDL YGKDMKERAL IDMYSEGILD DATA SEQUENCE LTEMIGQLVL XPPDQREAKT ALAKDRTKNR YLPAFEKVLK SHGQDYLVGN DATA SEQUENCE RLTRVDIHLL EVLLYVEEFD ASLLTPFPLL KAFKSRISSL PNVKKFLQPG DATA SEQUENCE SQRKPPMDAK QIQEARKAFK IQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.056 52.037 0.033 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 G N -0.315 108.509 108.800 0.040 0.000 2.764 2 G HA2 0.361 4.329 3.960 0.013 0.000 0.218 2 G HA3 0.361 4.329 3.960 0.013 0.000 0.218 2 G C 0.214 175.150 174.900 0.060 0.000 1.304 2 G CA 0.161 45.288 45.100 0.046 0.000 0.847 2 G HN 0.640 nan 8.290 nan 0.000 0.610 3 K N 1.677 122.107 120.400 0.050 0.000 2.298 3 K HA 0.311 4.639 4.320 0.013 0.000 0.280 3 K C -2.470 174.177 176.600 0.078 0.000 1.032 3 K CA -1.363 54.964 56.287 0.065 0.000 0.958 3 K CB 1.231 33.758 32.500 0.046 0.000 0.978 3 K HN 0.078 nan 8.250 nan 0.000 0.472 4 P HA 0.017 nan 4.420 nan 0.000 0.269 4 P C -0.952 176.387 177.300 0.064 0.000 1.215 4 P CA -0.266 62.886 63.100 0.087 0.000 0.780 4 P CB 0.621 32.374 31.700 0.088 0.000 0.898 5 V N 4.069 123.995 119.914 0.019 0.000 2.409 5 V HA 0.282 4.410 4.120 0.013 0.000 0.291 5 V C -0.002 176.008 176.094 -0.141 0.000 1.020 5 V CA -0.507 61.752 62.300 -0.068 0.000 0.848 5 V CB 1.109 32.885 31.823 -0.078 0.000 0.990 5 V HN 0.317 nan 8.190 nan 0.000 0.430 6 L N 5.126 126.231 121.223 -0.195 0.000 2.265 6 L HA 0.535 4.883 4.340 0.013 0.000 0.289 6 L C -0.188 176.521 176.870 -0.268 0.000 1.033 6 L CA -0.517 54.219 54.840 -0.174 0.000 0.814 6 L CB 0.541 42.507 42.059 -0.155 0.000 1.203 6 L HN 0.592 nan 8.230 nan 0.000 0.423 7 H N 4.207 123.273 119.070 -0.007 0.000 2.640 7 H HA 0.413 4.977 4.556 0.013 0.000 0.297 7 H C -1.176 174.203 175.328 0.086 0.000 1.073 7 H CA -0.054 55.993 56.048 -0.001 0.000 1.305 7 H CB 1.362 31.109 29.762 -0.025 0.000 1.404 7 H HN 0.502 nan 8.280 nan 0.000 0.459 8 Y N 1.927 122.195 120.300 -0.053 0.000 2.779 8 Y HA 0.167 4.723 4.550 0.012 0.000 0.340 8 Y C -1.255 174.579 175.900 -0.109 0.000 1.252 8 Y CA -1.297 56.719 58.100 -0.140 0.000 1.072 8 Y CB 0.806 39.279 38.460 0.022 0.000 1.343 8 Y HN 0.289 nan 8.280 nan 0.000 0.450 9 F N 1.566 121.289 119.950 -0.378 0.000 2.440 9 F HA 0.175 4.713 4.527 0.019 0.000 0.323 9 F C 1.005 176.881 175.800 0.126 0.000 1.192 9 F CA -0.154 57.731 58.000 -0.191 0.000 1.252 9 F CB 0.249 38.964 39.000 -0.475 0.000 1.214 9 F HN 0.372 nan 8.300 nan 0.000 0.578 10 N N 1.540 120.315 118.700 0.125 0.000 2.739 10 N HA 0.463 5.211 4.740 0.013 0.000 0.266 10 N C -1.084 174.406 175.510 -0.033 0.000 1.168 10 N CA 0.191 53.067 53.050 -0.290 0.000 1.055 10 N CB -0.443 37.551 38.487 -0.821 0.000 1.393 10 N HN 0.733 nan 8.380 nan 0.000 0.514 11 A N 2.369 125.301 122.820 0.185 0.000 2.544 11 A HA 0.401 4.729 4.320 0.013 0.000 0.291 11 A C 0.623 178.379 177.584 0.288 0.000 1.055 11 A CA -0.673 51.473 52.037 0.181 0.000 0.651 11 A CB 0.807 19.893 19.000 0.144 0.000 1.296 11 A HN 0.421 nan 8.150 nan 0.000 0.431 12 R N 0.232 120.844 120.500 0.187 0.000 2.092 12 R HA 0.234 4.582 4.340 0.013 0.000 0.226 12 R C 1.755 178.154 176.300 0.164 0.000 1.140 12 R CA 2.008 58.204 56.100 0.159 0.000 0.910 12 R CB -0.688 29.645 30.300 0.056 0.000 0.822 12 R HN 1.859 nan 8.270 nan 0.000 0.433 13 G N 0.450 109.345 108.800 0.157 0.000 2.602 13 G HA2 -0.402 3.566 3.960 0.013 0.000 0.306 13 G HA3 -0.402 3.566 3.960 0.013 0.000 0.306 13 G C 0.469 175.378 174.900 0.013 0.000 1.301 13 G CA 0.886 46.098 45.100 0.187 0.000 0.974 13 G HN 0.447 nan 8.290 nan 0.000 0.547 14 R N -0.719 119.748 120.500 -0.055 0.000 2.240 14 R HA 0.164 4.512 4.340 0.013 0.000 0.203 14 R C 2.515 178.624 176.300 -0.318 0.000 1.011 14 R CA 1.267 57.279 56.100 -0.147 0.000 1.007 14 R CB -0.144 30.130 30.300 -0.043 0.000 0.911 14 R HN 0.424 nan 8.270 nan 0.000 0.468 15 M N 0.744 119.937 119.600 -0.678 0.000 2.506 15 M HA -0.001 4.487 4.480 0.013 0.000 0.260 15 M C 1.691 177.895 176.300 -0.159 0.000 1.104 15 M CA 1.391 56.383 55.300 -0.513 0.000 1.112 15 M CB 0.257 32.389 32.600 -0.779 0.000 1.401 15 M HN -0.149 nan 8.290 nan 0.000 0.473 16 E N -0.209 119.978 120.200 -0.022 0.000 2.110 16 E HA -0.187 4.171 4.350 0.013 0.000 0.193 16 E C 2.160 178.941 176.600 0.301 0.000 0.988 16 E CA 1.916 58.438 56.400 0.204 0.000 0.804 16 E CB -0.550 29.338 29.700 0.313 0.000 0.745 16 E HN 0.746 nan 8.360 nan 0.000 0.458 17 C N -0.523 118.896 119.300 0.198 0.000 2.419 17 C HA 0.022 4.490 4.460 0.013 0.000 0.281 17 C C 2.465 177.554 174.990 0.165 0.000 1.336 17 C CA 0.140 59.283 59.018 0.207 0.000 1.770 17 C CB -1.252 26.523 27.740 0.058 0.000 1.929 17 C HN 0.363 nan 8.230 nan 0.000 0.509 18 I N 1.137 121.731 120.570 0.039 0.000 2.333 18 I HA -0.084 4.094 4.170 0.013 0.000 0.246 18 I C 3.076 179.090 176.117 -0.172 0.000 1.106 18 I CA 1.213 62.478 61.300 -0.059 0.000 1.411 18 I CB -0.462 37.466 38.000 -0.121 0.000 1.082 18 I HN 0.235 nan 8.210 nan 0.000 0.420 19 R N -0.062 120.333 120.500 -0.174 0.000 2.091 19 R HA -0.208 4.140 4.340 0.013 0.000 0.238 19 R C 2.131 178.225 176.300 -0.343 0.000 1.136 19 R CA 1.928 57.858 56.100 -0.284 0.000 0.959 19 R CB -0.524 29.863 30.300 0.145 0.000 0.856 19 R HN 0.370 nan 8.270 nan 0.000 0.437 20 W N 0.768 121.902 121.300 -0.277 0.000 2.355 20 W HA -0.184 4.482 4.660 0.011 0.000 0.309 20 W C 2.122 178.439 176.519 -0.337 0.000 1.206 20 W CA 0.539 57.636 57.345 -0.413 0.000 1.284 20 W CB -0.376 29.039 29.460 -0.075 0.000 1.145 20 W HN 0.072 nan 8.180 nan 0.000 0.502 21 L N 0.041 121.304 121.223 0.066 0.000 2.046 21 L HA -0.157 4.191 4.340 0.013 0.000 0.208 21 L C 2.078 178.890 176.870 -0.096 0.000 1.077 21 L CA 1.866 56.700 54.840 -0.011 0.000 0.747 21 L CB -1.084 40.988 42.059 0.021 0.000 0.896 21 L HN 0.000 nan 8.230 nan 0.000 0.432 22 L N -1.019 120.113 121.223 -0.152 0.000 2.056 22 L HA -0.141 4.207 4.340 0.013 0.000 0.207 22 L C 2.647 179.435 176.870 -0.136 0.000 1.078 22 L CA 1.117 55.859 54.840 -0.163 0.000 0.749 22 L CB -0.887 41.065 42.059 -0.179 0.000 0.901 22 L HN 0.329 nan 8.230 nan 0.000 0.433 23 A N 0.119 122.808 122.820 -0.218 0.000 1.908 23 A HA -0.211 4.117 4.320 0.013 0.000 0.218 23 A C 2.525 179.985 177.584 -0.207 0.000 1.181 23 A CA 1.849 53.698 52.037 -0.313 0.000 0.627 23 A CB -0.774 17.602 19.000 -1.039 0.000 0.818 23 A HN 0.405 nan 8.150 nan 0.000 0.445 24 A N -0.284 122.440 122.820 -0.161 0.000 1.933 24 A HA 0.176 4.504 4.320 0.013 0.000 0.218 24 A C 2.370 179.909 177.584 -0.075 0.000 1.175 24 A CA 1.934 53.942 52.037 -0.049 0.000 0.628 24 A CB -0.859 18.152 19.000 0.018 0.000 0.814 24 A HN 1.133 nan 8.150 nan 0.000 0.444 25 A N -1.706 121.037 122.820 -0.127 0.000 2.209 25 A HA 0.377 4.705 4.320 0.013 0.000 0.212 25 A C 1.838 179.309 177.584 -0.188 0.000 1.158 25 A CA 1.285 53.220 52.037 -0.169 0.000 0.742 25 A CB -1.037 17.779 19.000 -0.308 0.000 0.790 25 A HN 1.946 nan 8.150 nan 0.000 0.472 26 G N -1.436 107.274 108.800 -0.150 0.000 2.176 26 G HA2 -0.176 3.792 3.960 0.013 0.000 0.252 26 G HA3 -0.176 3.792 3.960 0.013 0.000 0.252 26 G C 0.027 174.840 174.900 -0.145 0.000 1.024 26 G CA 0.206 45.236 45.100 -0.116 0.000 0.755 26 G HN 0.827 nan 8.290 nan 0.000 0.507 27 V N 0.680 120.472 119.914 -0.204 0.000 2.383 27 V HA 0.353 4.481 4.120 0.013 0.000 0.275 27 V C 0.692 176.763 176.094 -0.038 0.000 1.036 27 V CA -0.645 61.536 62.300 -0.199 0.000 0.889 27 V CB 1.476 33.043 31.823 -0.427 0.000 0.985 27 V HN 0.429 nan 8.190 nan 0.000 0.459 28 E N 4.626 124.805 120.200 -0.035 0.000 2.338 28 E HA 0.472 4.830 4.350 0.013 0.000 0.272 28 E C -0.803 175.829 176.600 0.053 0.000 1.029 28 E CA -0.032 56.334 56.400 -0.058 0.000 0.872 28 E CB 0.926 30.577 29.700 -0.082 0.000 1.015 28 E HN 0.610 nan 8.360 nan 0.000 0.417 29 F N -0.576 119.339 119.950 -0.058 0.000 2.629 29 F HA 0.587 5.121 4.527 0.013 0.000 0.316 29 F C -0.411 175.350 175.800 -0.065 0.000 1.081 29 F CA -1.142 56.825 58.000 -0.057 0.000 0.954 29 F CB 1.169 40.134 39.000 -0.059 0.000 1.337 29 F HN 0.201 nan 8.300 nan 0.000 0.474 30 E N 0.273 120.584 120.200 0.185 0.000 2.281 30 E HA 0.480 4.838 4.350 0.013 0.000 0.262 30 E C -1.427 175.197 176.600 0.040 0.000 0.933 30 E CA -1.098 55.317 56.400 0.026 0.000 0.809 30 E CB 2.530 32.205 29.700 -0.042 0.000 1.242 30 E HN 0.660 nan 8.360 nan 0.000 0.418 31 E N 1.061 121.168 120.200 -0.156 0.000 2.248 31 E HA 0.321 4.679 4.350 0.013 0.000 0.267 31 E C -1.084 175.177 176.600 -0.565 0.000 0.877 31 E CA -0.661 55.516 56.400 -0.372 0.000 0.759 31 E CB 2.160 31.531 29.700 -0.548 0.000 1.182 31 E HN 0.091 nan 8.360 nan 0.000 0.418 32 K N 2.838 122.920 120.400 -0.530 0.000 2.464 32 K HA 0.300 4.628 4.320 0.013 0.000 0.252 32 K C -1.068 175.380 176.600 -0.254 0.000 1.000 32 K CA -0.559 55.505 56.287 -0.372 0.000 0.951 32 K CB 0.665 32.993 32.500 -0.287 0.000 1.183 32 K HN 0.270 nan 8.250 nan 0.000 0.445 33 F N 2.647 122.606 119.950 0.015 0.000 2.484 33 F HA 0.190 4.726 4.527 0.016 0.000 0.360 33 F C 1.029 176.847 175.800 0.030 0.000 1.101 33 F CA -0.681 57.338 58.000 0.032 0.000 1.251 33 F CB 0.282 39.319 39.000 0.062 0.000 1.132 33 F HN 0.279 nan 8.300 nan 0.000 0.570 34 I N 4.261 124.948 120.570 0.194 0.000 2.294 34 I HA 0.086 4.264 4.170 0.013 0.000 0.295 34 I C 0.748 177.038 176.117 0.289 0.000 1.098 34 I CA 0.279 61.653 61.300 0.122 0.000 1.277 34 I CB 0.362 38.217 38.000 -0.243 0.000 1.434 34 I HN 0.682 nan 8.210 nan 0.000 0.498 35 Q N 3.652 123.620 119.800 0.281 0.000 2.356 35 Q HA 0.121 4.469 4.340 0.013 0.000 0.205 35 Q C 0.279 176.448 176.000 0.282 0.000 0.901 35 Q CA 0.036 56.003 55.803 0.273 0.000 0.938 35 Q CB 0.599 29.442 28.738 0.176 0.000 1.081 35 Q HN 0.791 nan 8.270 nan 0.000 0.517 36 S N -1.888 113.972 115.700 0.267 0.000 2.625 36 S HA 0.344 4.822 4.470 0.013 0.000 0.271 36 S C -2.654 171.888 174.600 -0.096 0.000 1.161 36 S CA -1.305 56.874 58.200 -0.034 0.000 0.820 36 S CB 1.681 64.842 63.200 -0.064 0.000 1.137 36 S HN -0.318 nan 8.310 nan 0.000 0.470 37 P HA -0.070 nan 4.420 nan 0.000 0.216 37 P C 0.885 178.187 177.300 0.003 0.000 1.150 37 P CA 1.438 64.373 63.100 -0.276 0.000 0.837 37 P CB 0.016 31.493 31.700 -0.372 0.000 0.786 38 E N -0.616 119.564 120.200 -0.034 0.000 2.077 38 E HA -0.174 4.184 4.350 0.013 0.000 0.193 38 E C 1.769 178.400 176.600 0.052 0.000 0.989 38 E CA 1.211 57.616 56.400 0.009 0.000 0.800 38 E CB -0.967 28.729 29.700 -0.007 0.000 0.746 38 E HN 0.268 nan 8.360 nan 0.000 0.452 39 D N 0.077 120.526 120.400 0.081 0.000 2.104 39 D HA -0.160 4.488 4.640 0.013 0.000 0.194 39 D C 1.926 178.286 176.300 0.099 0.000 0.994 39 D CA 0.743 54.802 54.000 0.098 0.000 0.830 39 D CB -0.299 40.581 40.800 0.134 0.000 0.959 39 D HN 0.081 nan 8.370 nan 0.000 0.452 40 L N 1.282 122.603 121.223 0.164 0.000 2.046 40 L HA -0.133 4.215 4.340 0.013 0.000 0.208 40 L C 1.979 178.903 176.870 0.089 0.000 1.077 40 L CA 1.734 56.656 54.840 0.137 0.000 0.747 40 L CB -0.479 41.747 42.059 0.279 0.000 0.896 40 L HN -0.157 nan 8.230 nan 0.000 0.432 41 E N 0.044 120.299 120.200 0.091 0.000 2.085 41 E HA -0.285 4.073 4.350 0.013 0.000 0.194 41 E C 2.207 178.826 176.600 0.032 0.000 0.994 41 E CA 1.343 57.776 56.400 0.056 0.000 0.801 41 E CB -0.166 29.561 29.700 0.044 0.000 0.743 41 E HN 0.554 nan 8.360 nan 0.000 0.453 42 K N 0.274 120.692 120.400 0.030 0.000 2.057 42 K HA -0.154 4.174 4.320 0.013 0.000 0.207 42 K C 2.199 178.797 176.600 -0.002 0.000 1.049 42 K CA 0.808 57.103 56.287 0.015 0.000 0.931 42 K CB -0.162 32.350 32.500 0.020 0.000 0.714 42 K HN -0.018 nan 8.250 nan 0.000 0.440 43 L N 1.787 123.006 121.223 -0.007 0.000 2.012 43 L HA -0.173 4.176 4.340 0.013 0.000 0.210 43 L C 1.978 178.819 176.870 -0.049 0.000 1.073 43 L CA 1.817 56.629 54.840 -0.047 0.000 0.748 43 L CB -0.337 41.688 42.059 -0.056 0.000 0.891 43 L HN 0.144 nan 8.230 nan 0.000 0.431 44 K N -0.680 119.709 120.400 -0.019 0.000 1.985 44 K HA -0.186 4.142 4.320 0.013 0.000 0.210 44 K C 2.047 178.637 176.600 -0.017 0.000 1.047 44 K CA 1.680 57.959 56.287 -0.014 0.000 0.932 44 K CB -0.234 32.273 32.500 0.013 0.000 0.716 44 K HN 0.241 nan 8.250 nan 0.000 0.439 45 K N 0.830 121.225 120.400 -0.008 0.000 2.152 45 K HA -0.137 4.191 4.320 0.013 0.000 0.206 45 K C 1.111 177.701 176.600 -0.018 0.000 1.048 45 K CA 1.322 57.604 56.287 -0.008 0.000 0.933 45 K CB -0.028 32.471 32.500 -0.001 0.000 0.721 45 K HN 0.126 nan 8.250 nan 0.000 0.447 46 D N -0.307 120.077 120.400 -0.025 0.000 2.336 46 D HA 0.042 4.690 4.640 0.013 0.000 0.229 46 D C 0.628 176.901 176.300 -0.045 0.000 1.061 46 D CA 0.555 54.535 54.000 -0.032 0.000 0.875 46 D CB 0.359 41.139 40.800 -0.033 0.000 0.904 46 D HN 0.354 nan 8.370 nan 0.000 0.525 47 G N 1.385 110.155 108.800 -0.050 0.000 2.225 47 G HA2 -0.301 3.667 3.960 0.013 0.000 0.264 47 G HA3 -0.301 3.667 3.960 0.013 0.000 0.264 47 G C 0.929 175.778 174.900 -0.085 0.000 1.060 47 G CA -0.012 45.051 45.100 -0.062 0.000 0.833 47 G HN 0.268 nan 8.290 nan 0.000 0.498 48 N N -0.746 117.892 118.700 -0.103 0.000 2.409 48 N HA 0.098 4.846 4.740 0.013 0.000 0.174 48 N C 0.897 176.321 175.510 -0.143 0.000 1.037 48 N CA 0.605 53.569 53.050 -0.144 0.000 0.898 48 N CB 0.260 38.621 38.487 -0.210 0.000 1.010 48 N HN 0.522 nan 8.380 nan 0.000 0.445 49 L N 1.343 122.497 121.223 -0.117 0.000 2.294 49 L HA 0.359 4.707 4.340 0.013 0.000 0.283 49 L C 1.488 178.272 176.870 -0.143 0.000 1.015 49 L CA -0.273 54.505 54.840 -0.104 0.000 0.831 49 L CB 1.927 43.954 42.059 -0.054 0.000 1.217 49 L HN -0.092 nan 8.230 nan 0.000 0.420 50 M N 2.441 121.895 119.600 -0.243 0.000 2.089 50 M HA -0.206 4.282 4.480 0.013 0.000 0.257 50 M C 0.410 176.378 176.300 -0.554 0.000 1.071 50 M CA 2.424 57.436 55.300 -0.479 0.000 1.096 50 M CB 0.109 32.252 32.600 -0.762 0.000 1.330 50 M HN 0.498 nan 8.290 nan 0.000 0.403 51 F N 0.342 120.291 119.950 -0.003 0.000 2.772 51 F HA 0.221 4.756 4.527 0.013 0.000 0.302 51 F C 0.113 175.920 175.800 0.010 0.000 1.136 51 F CA -0.925 57.078 58.000 0.005 0.000 1.322 51 F CB -0.212 38.795 39.000 0.011 0.000 0.967 51 F HN 0.131 nan 8.300 nan 0.000 0.513 52 D N 1.119 121.575 120.400 0.094 0.000 2.751 52 D HA -0.230 4.418 4.640 0.013 0.000 0.233 52 D C 0.101 176.455 176.300 0.091 0.000 1.149 52 D CA 0.966 55.008 54.000 0.070 0.000 0.682 52 D CB -0.868 39.975 40.800 0.071 0.000 1.068 52 D HN 0.438 nan 8.370 nan 0.000 0.429 53 Q N -1.230 118.635 119.800 0.109 0.000 2.484 53 Q HA 0.693 5.041 4.340 0.013 0.000 0.285 53 Q C -0.038 176.020 176.000 0.097 0.000 1.097 53 Q CA -1.077 54.796 55.803 0.117 0.000 0.802 53 Q CB 2.826 31.659 28.738 0.159 0.000 1.444 53 Q HN 0.078 nan 8.270 nan 0.000 0.429 54 V N -2.286 117.698 119.914 0.116 0.000 3.019 54 V HA 0.686 4.814 4.120 0.013 0.000 0.317 54 V C -2.624 173.643 176.094 0.288 0.000 1.094 54 V CA -2.690 59.708 62.300 0.164 0.000 1.000 54 V CB 0.979 32.859 31.823 0.094 0.000 1.060 54 V HN 0.589 nan 8.190 nan 0.000 0.443 55 P HA 0.297 nan 4.420 nan 0.000 0.269 55 P C -0.672 176.692 177.300 0.106 0.000 1.209 55 P CA -0.027 63.168 63.100 0.158 0.000 0.776 55 P CB 0.269 31.945 31.700 -0.040 0.000 0.876 56 M N 2.839 122.505 119.600 0.111 0.000 2.271 56 M HA 0.335 4.823 4.480 0.013 0.000 0.285 56 M C -2.111 174.266 176.300 0.128 0.000 1.059 56 M CA -0.760 54.587 55.300 0.078 0.000 0.940 56 M CB 2.002 34.614 32.600 0.021 0.000 1.636 56 M HN -0.009 nan 8.290 nan 0.000 0.460 57 V N 4.424 124.379 119.914 0.069 0.000 2.495 57 V HA 0.436 4.564 4.120 0.013 0.000 0.298 57 V C -0.285 175.845 176.094 0.061 0.000 1.031 57 V CA -0.685 61.656 62.300 0.067 0.000 0.871 57 V CB 2.075 33.902 31.823 0.007 0.000 0.988 57 V HN 0.777 nan 8.190 nan 0.000 0.432 58 E N 4.906 125.164 120.200 0.098 0.000 2.130 58 E HA 0.624 4.982 4.350 0.013 0.000 0.284 58 E C -0.794 175.833 176.600 0.044 0.000 1.018 58 E CA -0.142 56.297 56.400 0.065 0.000 0.817 58 E CB 1.964 31.730 29.700 0.110 0.000 1.078 58 E HN 0.553 nan 8.360 nan 0.000 0.396 59 I N 2.362 122.941 120.570 0.016 0.000 2.710 59 I HA 0.080 4.258 4.170 0.013 0.000 0.290 59 I C -1.322 174.806 176.117 0.019 0.000 1.318 59 I CA -0.461 60.868 61.300 0.049 0.000 1.045 59 I CB 1.684 39.748 38.000 0.106 0.000 1.307 59 I HN 0.382 nan 8.210 nan 0.000 0.424 60 D N 5.742 126.182 120.400 0.067 0.000 2.701 60 D HA -0.185 4.463 4.640 0.013 0.000 0.235 60 D C 0.980 177.283 176.300 0.004 0.000 1.155 60 D CA 1.896 55.932 54.000 0.060 0.000 0.649 60 D CB -1.087 39.796 40.800 0.137 0.000 1.050 60 D HN 1.265 nan 8.370 nan 0.000 0.425 61 G N -1.596 107.203 108.800 -0.002 0.000 2.184 61 G HA2 -0.361 3.607 3.960 0.013 0.000 0.264 61 G HA3 -0.361 3.607 3.960 0.013 0.000 0.264 61 G C 0.411 175.283 174.900 -0.046 0.000 0.975 61 G CA 0.780 45.869 45.100 -0.018 0.000 0.642 61 G HN 0.469 nan 8.290 nan 0.000 0.536 62 M N -0.571 118.984 119.600 -0.075 0.000 2.598 62 M HA 0.509 4.997 4.480 0.013 0.000 0.317 62 M C 0.232 176.483 176.300 -0.081 0.000 1.201 62 M CA -0.503 54.735 55.300 -0.104 0.000 0.971 62 M CB 1.755 34.243 32.600 -0.186 0.000 1.657 62 M HN -0.063 nan 8.290 nan 0.000 0.470 63 K N 2.303 122.652 120.400 -0.085 0.000 2.459 63 K HA 0.368 4.697 4.320 0.013 0.000 0.218 63 K C -1.425 175.123 176.600 -0.087 0.000 1.067 63 K CA -0.510 55.731 56.287 -0.077 0.000 1.045 63 K CB 0.567 33.011 32.500 -0.093 0.000 1.623 63 K HN 0.364 nan 8.250 nan 0.000 0.509 64 L N 2.360 123.535 121.223 -0.080 0.000 2.281 64 L HA 0.345 4.693 4.340 0.013 0.000 0.285 64 L C -0.312 176.538 176.870 -0.033 0.000 1.074 64 L CA 0.168 54.960 54.840 -0.080 0.000 0.817 64 L CB 0.639 42.627 42.059 -0.120 0.000 1.168 64 L HN 0.527 nan 8.230 nan 0.000 0.434 65 A N 4.071 126.878 122.820 -0.021 0.000 2.288 65 A HA 0.826 5.154 4.320 0.013 0.000 0.328 65 A C -0.866 176.763 177.584 0.074 0.000 1.123 65 A CA -0.404 51.651 52.037 0.030 0.000 0.861 65 A CB 0.926 19.944 19.000 0.029 0.000 1.272 65 A HN 0.654 nan 8.150 nan 0.000 0.490 66 Q N -0.407 119.457 119.800 0.107 0.000 2.554 66 Q HA -0.112 4.236 4.340 0.013 0.000 0.224 66 Q C 0.762 176.797 176.000 0.058 0.000 1.291 66 Q CA 0.809 56.675 55.803 0.105 0.000 0.526 66 Q CB -1.763 27.058 28.738 0.138 0.000 0.663 66 Q HN 1.092 nan 8.270 nan 0.000 0.319 67 T N 2.206 116.782 114.554 0.036 0.000 2.592 67 T HA -0.258 4.100 4.350 0.013 0.000 0.267 67 T C 1.677 176.381 174.700 0.007 0.000 1.060 67 T CA 1.881 63.983 62.100 0.002 0.000 1.167 67 T CB -0.007 68.850 68.868 -0.019 0.000 0.863 67 T HN 0.423 nan 8.240 nan 0.000 0.431 68 R N 1.297 121.806 120.500 0.014 0.000 2.096 68 R HA 0.064 4.412 4.340 0.013 0.000 0.235 68 R C 2.783 179.114 176.300 0.053 0.000 1.127 68 R CA 1.364 57.477 56.100 0.020 0.000 0.968 68 R CB -1.035 29.282 30.300 0.027 0.000 0.861 68 R HN 0.493 nan 8.270 nan 0.000 0.440 69 A N 1.462 124.321 122.820 0.065 0.000 1.898 69 A HA -0.097 4.231 4.320 0.013 0.000 0.216 69 A C 2.319 179.960 177.584 0.096 0.000 1.181 69 A CA 1.075 53.162 52.037 0.084 0.000 0.620 69 A CB -0.436 18.607 19.000 0.072 0.000 0.819 69 A HN 0.168 nan 8.150 nan 0.000 0.442 70 I N -0.327 120.283 120.570 0.067 0.000 2.142 70 I HA -0.257 3.921 4.170 0.013 0.000 0.240 70 I C 2.412 178.593 176.117 0.105 0.000 1.078 70 I CA 1.143 62.489 61.300 0.077 0.000 1.343 70 I CB -0.462 37.556 38.000 0.030 0.000 1.046 70 I HN 0.276 nan 8.210 nan 0.000 0.405 71 L N 0.664 121.922 121.223 0.058 0.000 2.013 71 L HA -0.260 4.088 4.340 0.013 0.000 0.212 71 L C 2.389 179.278 176.870 0.031 0.000 1.073 71 L CA 1.444 56.308 54.840 0.040 0.000 0.753 71 L CB -0.861 41.199 42.059 0.002 0.000 0.890 71 L HN 0.355 nan 8.230 nan 0.000 0.432 72 N N -0.690 118.054 118.700 0.073 0.000 2.120 72 N HA -0.241 4.507 4.740 0.013 0.000 0.188 72 N C 1.702 177.334 175.510 0.204 0.000 1.024 72 N CA 1.331 54.468 53.050 0.144 0.000 0.852 72 N CB -0.541 38.101 38.487 0.259 0.000 1.003 72 N HN 0.322 nan 8.380 nan 0.000 0.424 73 Y N 1.522 121.868 120.300 0.076 0.000 2.114 73 Y HA -0.049 4.509 4.550 0.013 0.000 0.284 73 Y C 2.217 178.144 175.900 0.044 0.000 1.143 73 Y CA 1.326 59.461 58.100 0.057 0.000 1.135 73 Y CB -0.446 38.036 38.460 0.036 0.000 0.980 73 Y HN -0.043 nan 8.280 nan 0.000 0.499 74 I N 0.009 120.662 120.570 0.137 0.000 2.163 74 I HA -0.372 3.806 4.170 0.013 0.000 0.243 74 I C 2.657 178.813 176.117 0.065 0.000 1.085 74 I CA 1.331 62.703 61.300 0.121 0.000 1.347 74 I CB -0.812 37.299 38.000 0.186 0.000 1.044 74 I HN 0.338 nan 8.210 nan 0.000 0.408 75 A N 0.209 123.035 122.820 0.010 0.000 1.908 75 A HA -0.220 4.108 4.320 0.013 0.000 0.218 75 A C 2.389 179.997 177.584 0.040 0.000 1.181 75 A CA 2.558 54.574 52.037 -0.035 0.000 0.627 75 A CB -1.081 17.733 19.000 -0.310 0.000 0.818 75 A HN 0.395 nan 8.150 nan 0.000 0.445 76 T N -0.660 113.932 114.554 0.064 0.000 2.737 76 T HA -0.108 4.250 4.350 0.013 0.000 0.265 76 T C 1.996 176.579 174.700 -0.195 0.000 1.038 76 T CA 1.584 63.692 62.100 0.015 0.000 1.144 76 T CB -0.162 68.701 68.868 -0.008 0.000 0.866 76 T HN 0.600 nan 8.240 nan 0.000 0.434 77 K N 0.091 120.237 120.400 -0.423 0.000 2.103 77 K HA -0.113 4.215 4.320 0.013 0.000 0.207 77 K C 0.640 176.801 176.600 -0.732 0.000 1.048 77 K CA 1.376 57.252 56.287 -0.685 0.000 0.930 77 K CB -0.090 31.798 32.500 -1.020 0.000 0.716 77 K HN 0.392 nan 8.250 nan 0.000 0.444 78 Y N 1.309 121.550 120.300 -0.098 0.000 2.708 78 Y HA 0.158 4.716 4.550 0.013 0.000 0.287 78 Y C -0.562 175.307 175.900 -0.051 0.000 1.145 78 Y CA -0.687 57.374 58.100 -0.065 0.000 1.249 78 Y CB 0.291 38.717 38.460 -0.056 0.000 1.152 78 Y HN 0.114 nan 8.280 nan 0.000 0.532 79 D N 0.452 120.854 120.400 0.004 0.000 2.708 79 D HA -0.220 4.428 4.640 0.013 0.000 0.236 79 D C 0.241 176.558 176.300 0.029 0.000 1.146 79 D CA 0.840 54.847 54.000 0.013 0.000 0.662 79 D CB -1.093 39.706 40.800 -0.001 0.000 1.059 79 D HN 0.462 nan 8.370 nan 0.000 0.428 80 L N -0.721 120.530 121.223 0.046 0.000 2.965 80 L HA 0.086 4.434 4.340 0.013 0.000 0.254 80 L C 0.728 177.631 176.870 0.055 0.000 1.220 80 L CA -0.208 54.641 54.840 0.014 0.000 1.023 80 L CB 0.270 42.316 42.059 -0.022 0.000 1.355 80 L HN 0.028 nan 8.230 nan 0.000 0.545 81 Y N 0.977 121.259 120.300 -0.030 0.000 2.720 81 Y HA 0.478 5.036 4.550 0.014 0.000 0.268 81 Y C 1.081 176.964 175.900 -0.029 0.000 1.142 81 Y CA -0.550 57.537 58.100 -0.022 0.000 1.193 81 Y CB -0.021 38.426 38.460 -0.021 0.000 1.176 81 Y HN 0.207 nan 8.280 nan 0.000 0.542 82 G N 1.618 110.500 108.800 0.137 0.000 2.698 82 G HA2 -0.318 3.650 3.960 0.013 0.000 0.233 82 G HA3 -0.318 3.650 3.960 0.013 0.000 0.233 82 G C 0.735 175.639 174.900 0.006 0.000 1.352 82 G CA 0.116 45.248 45.100 0.053 0.000 0.879 82 G HN 0.445 nan 8.290 nan 0.000 0.567 83 K N -0.342 120.047 120.400 -0.019 0.000 2.373 83 K HA 0.435 4.763 4.320 0.013 0.000 0.200 83 K C 0.217 176.787 176.600 -0.050 0.000 1.054 83 K CA 0.999 57.266 56.287 -0.033 0.000 1.065 83 K CB 0.681 33.166 32.500 -0.026 0.000 0.886 83 K HN 0.885 nan 8.250 nan 0.000 0.546 84 D N -0.327 120.036 120.400 -0.062 0.000 2.665 84 D HA 0.048 4.696 4.640 0.013 0.000 0.287 84 D C 0.953 177.197 176.300 -0.093 0.000 1.266 84 D CA -0.847 53.110 54.000 -0.072 0.000 0.830 84 D CB 0.389 41.159 40.800 -0.049 0.000 1.356 84 D HN -0.004 nan 8.370 nan 0.000 0.437 85 M N -0.802 118.744 119.600 -0.089 0.000 2.202 85 M HA -0.047 4.441 4.480 0.013 0.000 0.262 85 M C 1.244 177.500 176.300 -0.074 0.000 1.063 85 M CA 1.192 56.435 55.300 -0.095 0.000 1.097 85 M CB -0.362 32.194 32.600 -0.074 0.000 1.382 85 M HN 0.253 nan 8.290 nan 0.000 0.413 86 K N 0.707 121.075 120.400 -0.054 0.000 2.103 86 K HA -0.040 4.288 4.320 0.013 0.000 0.204 86 K C 1.930 178.501 176.600 -0.048 0.000 1.052 86 K CA 1.475 57.736 56.287 -0.043 0.000 0.945 86 K CB -0.042 32.441 32.500 -0.028 0.000 0.722 86 K HN 0.559 nan 8.250 nan 0.000 0.443 87 E N 0.378 120.551 120.200 -0.046 0.000 2.107 87 E HA -0.125 4.233 4.350 0.013 0.000 0.191 87 E C 2.011 178.586 176.600 -0.042 0.000 0.982 87 E CA 0.711 57.088 56.400 -0.039 0.000 0.809 87 E CB 0.093 29.782 29.700 -0.018 0.000 0.756 87 E HN 0.210 nan 8.360 nan 0.000 0.459 88 R N 0.501 120.967 120.500 -0.057 0.000 2.115 88 R HA -0.047 4.301 4.340 0.013 0.000 0.230 88 R C 2.339 178.629 176.300 -0.018 0.000 1.111 88 R CA 0.877 56.950 56.100 -0.044 0.000 0.976 88 R CB -0.217 29.924 30.300 -0.265 0.000 0.870 88 R HN 0.077 nan 8.270 nan 0.000 0.445 89 A N 1.505 124.293 122.820 -0.054 0.000 1.877 89 A HA -0.134 4.194 4.320 0.013 0.000 0.216 89 A C 2.188 179.713 177.584 -0.097 0.000 1.186 89 A CA 1.151 53.160 52.037 -0.048 0.000 0.620 89 A CB -0.509 18.465 19.000 -0.044 0.000 0.822 89 A HN 0.156 nan 8.150 nan 0.000 0.443 90 L N -0.733 120.383 121.223 -0.178 0.000 2.027 90 L HA -0.163 4.185 4.340 0.013 0.000 0.206 90 L C 2.527 179.022 176.870 -0.625 0.000 1.074 90 L CA 1.275 55.839 54.840 -0.460 0.000 0.745 90 L CB -0.621 41.155 42.059 -0.472 0.000 0.898 90 L HN 0.351 nan 8.230 nan 0.000 0.433 91 I N 0.054 120.465 120.570 -0.266 0.000 2.163 91 I HA -0.327 3.851 4.170 0.013 0.000 0.243 91 I C 2.189 178.346 176.117 0.067 0.000 1.085 91 I CA 1.356 62.627 61.300 -0.048 0.000 1.347 91 I CB -0.377 37.712 38.000 0.148 0.000 1.044 91 I HN 0.295 nan 8.210 nan 0.000 0.408 92 D N 0.303 120.760 120.400 0.095 0.000 2.097 92 D HA -0.215 4.433 4.640 0.013 0.000 0.197 92 D C 2.082 178.447 176.300 0.107 0.000 0.984 92 D CA 1.310 55.386 54.000 0.127 0.000 0.826 92 D CB -0.244 40.633 40.800 0.128 0.000 0.973 92 D HN 0.317 nan 8.370 nan 0.000 0.460 93 M N -0.373 119.265 119.600 0.064 0.000 2.086 93 M HA -0.240 4.248 4.480 0.013 0.000 0.261 93 M C 1.878 178.356 176.300 0.297 0.000 1.067 93 M CA 1.397 56.774 55.300 0.129 0.000 1.116 93 M CB -0.099 32.556 32.600 0.092 0.000 1.348 93 M HN -0.059 nan 8.290 nan 0.000 0.407 94 Y N 0.479 120.880 120.300 0.169 0.000 2.097 94 Y HA -0.169 4.389 4.550 0.013 0.000 0.282 94 Y C 2.888 178.972 175.900 0.306 0.000 1.152 94 Y CA 1.489 59.779 58.100 0.316 0.000 1.136 94 Y CB -1.489 37.183 38.460 0.354 0.000 0.975 94 Y HN 0.350 nan 8.280 nan 0.000 0.498 95 S N -0.118 115.794 115.700 0.354 0.000 2.370 95 S HA -0.171 4.307 4.470 0.013 0.000 0.226 95 S C 1.904 176.560 174.600 0.093 0.000 1.033 95 S CA 1.347 59.653 58.200 0.178 0.000 1.011 95 S CB -0.160 63.110 63.200 0.116 0.000 0.852 95 S HN 0.434 nan 8.310 nan 0.000 0.457 96 E N 0.787 121.061 120.200 0.122 0.000 2.110 96 E HA -0.074 4.284 4.350 0.013 0.000 0.193 96 E C 2.333 179.008 176.600 0.125 0.000 0.988 96 E CA 1.075 57.528 56.400 0.089 0.000 0.804 96 E CB -0.769 28.985 29.700 0.091 0.000 0.745 96 E HN 0.558 nan 8.360 nan 0.000 0.458 97 G N 1.187 110.125 108.800 0.230 0.000 2.422 97 G HA2 -0.205 3.763 3.960 0.013 0.000 0.218 97 G HA3 -0.205 3.763 3.960 0.013 0.000 0.218 97 G C 1.767 176.774 174.900 0.180 0.000 1.146 97 G CA 0.486 45.775 45.100 0.315 0.000 0.769 97 G HN 0.185 nan 8.290 nan 0.000 0.547 98 I N 0.333 121.001 120.570 0.163 0.000 2.226 98 I HA -0.130 4.048 4.170 0.013 0.000 0.245 98 I C 2.699 178.745 176.117 -0.118 0.000 1.100 98 I CA 0.665 61.931 61.300 -0.056 0.000 1.374 98 I CB -0.174 37.749 38.000 -0.129 0.000 1.057 98 I HN 0.131 nan 8.210 nan 0.000 0.413 99 L N 0.160 121.333 121.223 -0.084 0.000 2.046 99 L HA -0.249 4.099 4.340 0.013 0.000 0.208 99 L C 2.143 178.954 176.870 -0.099 0.000 1.077 99 L CA 1.294 56.077 54.840 -0.094 0.000 0.747 99 L CB -0.738 41.272 42.059 -0.082 0.000 0.896 99 L HN 0.237 nan 8.230 nan 0.000 0.432 100 D N 0.001 120.350 120.400 -0.085 0.000 2.123 100 D HA -0.194 4.455 4.640 0.013 0.000 0.196 100 D C 2.013 178.158 176.300 -0.260 0.000 0.992 100 D CA 1.099 55.039 54.000 -0.100 0.000 0.833 100 D CB -0.166 40.642 40.800 0.014 0.000 0.954 100 D HN 0.146 nan 8.370 nan 0.000 0.455 101 L N 0.490 121.419 121.223 -0.490 0.000 2.093 101 L HA -0.096 4.252 4.340 0.013 0.000 0.208 101 L C 2.037 178.731 176.870 -0.293 0.000 1.085 101 L CA 1.696 56.153 54.840 -0.638 0.000 0.755 101 L CB -0.906 40.687 42.059 -0.776 0.000 0.904 101 L HN -0.073 nan 8.230 nan 0.000 0.435 102 T N -0.229 114.213 114.554 -0.186 0.000 2.708 102 T HA -0.169 4.189 4.350 0.013 0.000 0.266 102 T C 1.675 176.302 174.700 -0.122 0.000 1.037 102 T CA 1.845 63.894 62.100 -0.085 0.000 1.146 102 T CB -0.243 68.618 68.868 -0.012 0.000 0.865 102 T HN 0.501 nan 8.240 nan 0.000 0.435 103 E N 0.773 120.903 120.200 -0.117 0.000 2.072 103 E HA -0.080 4.278 4.350 0.013 0.000 0.191 103 E C 2.210 178.740 176.600 -0.116 0.000 0.985 103 E CA 0.820 57.159 56.400 -0.102 0.000 0.801 103 E CB -0.271 29.387 29.700 -0.072 0.000 0.750 103 E HN 0.444 nan 8.360 nan 0.000 0.452 104 M N 0.870 120.394 119.600 -0.127 0.000 2.080 104 M HA -0.205 4.283 4.480 0.013 0.000 0.260 104 M C 2.148 178.338 176.300 -0.183 0.000 1.068 104 M CA 1.689 56.920 55.300 -0.115 0.000 1.109 104 M CB -0.040 32.507 32.600 -0.089 0.000 1.342 104 M HN 0.062 nan 8.290 nan 0.000 0.405 105 I N -0.475 119.936 120.570 -0.265 0.000 2.233 105 I HA -0.142 4.036 4.170 0.013 0.000 0.243 105 I C 2.537 178.444 176.117 -0.351 0.000 1.093 105 I CA 1.222 62.245 61.300 -0.463 0.000 1.380 105 I CB -1.010 36.678 38.000 -0.521 0.000 1.067 105 I HN 0.458 nan 8.210 nan 0.000 0.413 106 G N 0.097 108.750 108.800 -0.245 0.000 2.450 106 G HA2 -0.253 3.715 3.960 0.013 0.000 0.220 106 G HA3 -0.253 3.715 3.960 0.013 0.000 0.220 106 G C 1.565 176.376 174.900 -0.148 0.000 1.130 106 G CA 0.448 45.428 45.100 -0.199 0.000 0.760 106 G HN 0.413 nan 8.290 nan 0.000 0.557 107 Q N -0.279 119.443 119.800 -0.129 0.000 2.167 107 Q HA 0.058 4.406 4.340 0.013 0.000 0.202 107 Q C 2.592 178.544 176.000 -0.080 0.000 0.970 107 Q CA 0.551 56.300 55.803 -0.089 0.000 0.855 107 Q CB -0.268 28.427 28.738 -0.071 0.000 0.911 107 Q HN 0.463 nan 8.270 nan 0.000 0.438 108 L N 0.443 121.605 121.223 -0.102 0.000 2.034 108 L HA -0.250 4.098 4.340 0.013 0.000 0.217 108 L C 2.333 179.179 176.870 -0.039 0.000 1.077 108 L CA 1.456 56.256 54.840 -0.067 0.000 0.769 108 L CB -1.136 40.867 42.059 -0.093 0.000 0.890 108 L HN 0.266 nan 8.230 nan 0.000 0.435 109 V N -2.985 116.898 119.914 -0.051 0.000 3.330 109 V HA -0.056 4.073 4.120 0.013 0.000 0.273 109 V C 0.899 176.974 176.094 -0.032 0.000 1.179 109 V CA 0.687 62.967 62.300 -0.034 0.000 1.174 109 V CB -1.068 30.730 31.823 -0.043 0.000 0.794 109 V HN 0.129 nan 8.190 nan 0.000 0.527 113 P HA -0.287 nan 4.420 nan 0.000 0.219 113 P C 0.719 178.027 177.300 0.012 0.000 1.153 113 P CA 1.812 64.919 63.100 0.011 0.000 0.865 113 P CB 0.101 31.807 31.700 0.009 0.000 0.788 114 D N -1.011 119.395 120.400 0.010 0.000 2.363 114 D HA -0.120 4.528 4.640 0.013 0.000 0.226 114 D C 1.448 177.756 176.300 0.012 0.000 1.020 114 D CA 0.636 54.642 54.000 0.011 0.000 0.892 114 D CB -0.161 40.644 40.800 0.008 0.000 0.900 114 D HN 0.340 nan 8.370 nan 0.000 0.531 115 Q N -0.679 119.128 119.800 0.013 0.000 2.254 115 Q HA 0.179 4.527 4.340 0.013 0.000 0.259 115 Q C 2.022 178.035 176.000 0.021 0.000 0.815 115 Q CA -0.420 55.392 55.803 0.015 0.000 0.961 115 Q CB 0.684 29.429 28.738 0.011 0.000 1.140 115 Q HN 0.058 nan 8.270 nan 0.000 0.502 116 R N 1.909 122.422 120.500 0.021 0.000 2.083 116 R HA -0.181 4.167 4.340 0.013 0.000 0.237 116 R C 1.650 177.977 176.300 0.045 0.000 1.137 116 R CA 1.806 57.924 56.100 0.030 0.000 0.951 116 R CB 0.141 30.458 30.300 0.028 0.000 0.851 116 R HN 0.217 nan 8.270 nan 0.000 0.434 117 E N -0.327 119.896 120.200 0.040 0.000 2.049 117 E HA -0.252 4.106 4.350 0.013 0.000 0.198 117 E C 1.964 178.593 176.600 0.049 0.000 1.007 117 E CA 1.521 57.947 56.400 0.044 0.000 0.809 117 E CB -0.202 29.517 29.700 0.032 0.000 0.749 117 E HN 0.510 nan 8.360 nan 0.000 0.450 118 A N 1.336 124.179 122.820 0.040 0.000 1.898 118 A HA -0.172 4.156 4.320 0.013 0.000 0.216 118 A C 2.004 179.619 177.584 0.051 0.000 1.181 118 A CA 1.149 53.210 52.037 0.040 0.000 0.620 118 A CB -0.204 18.814 19.000 0.030 0.000 0.819 118 A HN -0.026 nan 8.150 nan 0.000 0.442 119 K N -0.439 119.990 120.400 0.048 0.000 2.147 119 K HA -0.077 4.251 4.320 0.013 0.000 0.205 119 K C 1.972 178.622 176.600 0.083 0.000 1.049 119 K CA 1.687 58.005 56.287 0.051 0.000 0.936 119 K CB -0.673 31.846 32.500 0.032 0.000 0.722 119 K HN 0.526 nan 8.250 nan 0.000 0.446 120 T N 0.853 115.472 114.554 0.108 0.000 2.857 120 T HA -0.040 4.318 4.350 0.013 0.000 0.266 120 T C 1.896 176.718 174.700 0.204 0.000 1.048 120 T CA 1.184 63.402 62.100 0.197 0.000 1.139 120 T CB -0.051 68.933 68.868 0.193 0.000 0.874 120 T HN 0.273 nan 8.240 nan 0.000 0.455 121 A N 1.218 124.111 122.820 0.121 0.000 1.930 121 A HA 0.049 4.377 4.320 0.013 0.000 0.217 121 A C 2.193 179.840 177.584 0.105 0.000 1.175 121 A CA 1.001 53.094 52.037 0.094 0.000 0.627 121 A CB -0.683 18.353 19.000 0.060 0.000 0.815 121 A HN 0.388 nan 8.150 nan 0.000 0.443 122 L N -0.184 121.099 121.223 0.100 0.000 2.027 122 L HA -0.017 4.331 4.340 0.013 0.000 0.206 122 L C 2.675 179.623 176.870 0.131 0.000 1.074 122 L CA 2.123 57.019 54.840 0.094 0.000 0.745 122 L CB -0.850 41.252 42.059 0.073 0.000 0.898 122 L HN 0.331 nan 8.230 nan 0.000 0.433 123 A N -0.652 122.263 122.820 0.159 0.000 1.908 123 A HA -0.233 4.095 4.320 0.013 0.000 0.218 123 A C 2.327 180.096 177.584 0.310 0.000 1.181 123 A CA 1.973 54.126 52.037 0.194 0.000 0.627 123 A CB -0.498 18.575 19.000 0.122 0.000 0.818 123 A HN 0.512 nan 8.150 nan 0.000 0.445 124 K N -0.675 119.924 120.400 0.332 0.000 2.057 124 K HA -0.159 4.169 4.320 0.013 0.000 0.206 124 K C 1.868 178.571 176.600 0.172 0.000 1.050 124 K CA 1.383 57.820 56.287 0.250 0.000 0.935 124 K CB -0.238 32.311 32.500 0.082 0.000 0.715 124 K HN 0.570 nan 8.250 nan 0.000 0.439 125 D N 1.096 121.577 120.400 0.135 0.000 2.097 125 D HA -0.172 4.476 4.640 0.013 0.000 0.195 125 D C 1.926 178.296 176.300 0.116 0.000 0.989 125 D CA 1.315 55.377 54.000 0.102 0.000 0.827 125 D CB 0.161 41.006 40.800 0.075 0.000 0.966 125 D HN -0.063 nan 8.370 nan 0.000 0.456 126 R N -0.167 120.419 120.500 0.143 0.000 2.096 126 R HA -0.052 4.296 4.340 0.013 0.000 0.235 126 R C 2.415 178.866 176.300 0.252 0.000 1.127 126 R CA 1.466 57.663 56.100 0.161 0.000 0.968 126 R CB -1.210 29.234 30.300 0.239 0.000 0.861 126 R HN 0.340 nan 8.270 nan 0.000 0.440 127 T N 2.001 116.729 114.554 0.291 0.000 2.674 127 T HA -0.149 4.209 4.350 0.013 0.000 0.265 127 T C 1.752 176.570 174.700 0.196 0.000 1.039 127 T CA 1.996 64.271 62.100 0.292 0.000 1.150 127 T CB -0.074 68.961 68.868 0.278 0.000 0.864 127 T HN 0.457 nan 8.240 nan 0.000 0.427 128 K N 0.697 121.211 120.400 0.190 0.000 2.365 128 K HA 0.125 4.453 4.320 0.013 0.000 0.197 128 K C 1.532 178.267 176.600 0.225 0.000 1.042 128 K CA 0.840 57.270 56.287 0.238 0.000 0.987 128 K CB 0.065 32.717 32.500 0.254 0.000 0.779 128 K HN 0.176 nan 8.250 nan 0.000 0.484 129 N N 0.610 119.385 118.700 0.125 0.000 2.348 129 N HA 0.013 4.761 4.740 0.013 0.000 0.183 129 N C 1.396 176.901 175.510 -0.008 0.000 1.094 129 N CA 0.378 53.473 53.050 0.075 0.000 0.885 129 N CB 0.563 39.078 38.487 0.046 0.000 1.065 129 N HN 0.297 nan 8.380 nan 0.000 0.472 130 R N -0.570 119.884 120.500 -0.078 0.000 2.107 130 R HA 0.124 4.472 4.340 0.013 0.000 0.195 130 R C 1.480 177.571 176.300 -0.348 0.000 1.214 130 R CA 0.219 56.158 56.100 -0.267 0.000 1.129 130 R CB -0.207 29.827 30.300 -0.444 0.000 1.045 130 R HN -0.104 nan 8.270 nan 0.000 0.489 131 Y N 1.589 121.875 120.300 -0.024 0.000 2.092 131 Y HA -0.103 4.455 4.550 0.013 0.000 0.282 131 Y C 2.263 178.129 175.900 -0.056 0.000 1.126 131 Y CA 1.536 59.629 58.100 -0.011 0.000 1.111 131 Y CB -0.595 37.901 38.460 0.061 0.000 0.987 131 Y HN 0.022 nan 8.280 nan 0.000 0.489 132 L N -0.518 120.681 121.223 -0.040 0.000 2.042 132 L HA -0.176 4.172 4.340 0.013 0.000 0.210 132 L C -0.529 176.015 176.870 -0.543 0.000 1.076 132 L CA 1.350 55.914 54.840 -0.460 0.000 0.749 132 L CB -1.837 39.592 42.059 -1.050 0.000 0.893 132 L HN 0.202 nan 8.230 nan 0.000 0.432 133 P HA -0.139 nan 4.420 nan 0.000 0.218 133 P C 1.478 178.707 177.300 -0.118 0.000 1.149 133 P CA 1.586 64.689 63.100 0.004 0.000 0.817 133 P CB 0.024 31.792 31.700 0.113 0.000 0.785 134 A N -1.247 121.433 122.820 -0.233 0.000 1.877 134 A HA -0.183 4.145 4.320 0.013 0.000 0.216 134 A C 1.855 179.122 177.584 -0.529 0.000 1.186 134 A CA 1.556 53.350 52.037 -0.404 0.000 0.620 134 A CB -1.745 16.915 19.000 -0.566 0.000 0.822 134 A HN 0.092 nan 8.150 nan 0.000 0.443 135 F N -0.435 119.355 119.950 -0.266 0.000 2.293 135 F HA 0.027 4.561 4.527 0.013 0.000 0.297 135 F C 2.268 177.894 175.800 -0.290 0.000 1.089 135 F CA 1.303 59.097 58.000 -0.342 0.000 1.377 135 F CB -0.382 38.398 39.000 -0.365 0.000 1.051 135 F HN 0.297 nan 8.300 nan 0.000 0.511 136 E N 1.117 121.269 120.200 -0.080 0.000 2.110 136 E HA -0.235 4.123 4.350 0.013 0.000 0.193 136 E C 2.159 178.728 176.600 -0.052 0.000 0.988 136 E CA 1.476 57.869 56.400 -0.011 0.000 0.804 136 E CB -0.195 29.607 29.700 0.169 0.000 0.745 136 E HN 0.293 nan 8.360 nan 0.000 0.458 137 K N -0.381 119.962 120.400 -0.096 0.000 2.057 137 K HA -0.108 4.220 4.320 0.013 0.000 0.207 137 K C 1.938 178.435 176.600 -0.172 0.000 1.049 137 K CA 1.411 57.629 56.287 -0.116 0.000 0.931 137 K CB -0.046 32.379 32.500 -0.126 0.000 0.714 137 K HN 0.076 nan 8.250 nan 0.000 0.440 138 V N 1.874 121.645 119.914 -0.237 0.000 2.295 138 V HA -0.264 3.864 4.120 0.013 0.000 0.246 138 V C 2.369 178.216 176.094 -0.410 0.000 1.049 138 V CA 1.656 63.795 62.300 -0.268 0.000 1.024 138 V CB -0.391 31.238 31.823 -0.324 0.000 0.648 138 V HN 0.340 nan 8.190 nan 0.000 0.447 139 L N -0.301 120.747 121.223 -0.292 0.000 2.042 139 L HA -0.240 4.108 4.340 0.013 0.000 0.210 139 L C 2.601 179.302 176.870 -0.281 0.000 1.076 139 L CA 1.959 56.639 54.840 -0.266 0.000 0.749 139 L CB -0.566 41.448 42.059 -0.076 0.000 0.893 139 L HN 0.316 nan 8.230 nan 0.000 0.432 140 K N -0.038 120.254 120.400 -0.180 0.000 2.217 140 K HA -0.138 4.190 4.320 0.013 0.000 0.202 140 K C 2.288 178.812 176.600 -0.127 0.000 1.051 140 K CA 1.286 57.508 56.287 -0.107 0.000 0.952 140 K CB 0.065 32.532 32.500 -0.055 0.000 0.736 140 K HN 0.335 nan 8.250 nan 0.000 0.453 141 S N 0.224 115.805 115.700 -0.199 0.000 2.442 141 S HA -0.162 4.316 4.470 0.013 0.000 0.236 141 S C 1.356 175.930 174.600 -0.044 0.000 1.007 141 S CA 1.381 59.508 58.200 -0.120 0.000 0.965 141 S CB -0.437 62.700 63.200 -0.105 0.000 0.773 141 S HN 0.653 nan 8.310 nan 0.000 0.504 142 H N -2.609 116.488 119.070 0.045 0.000 3.535 142 H HA 0.522 5.086 4.556 0.013 0.000 0.260 142 H C 1.354 176.711 175.328 0.049 0.000 1.173 142 H CA -0.473 55.606 56.048 0.052 0.000 1.168 142 H CB -0.539 29.265 29.762 0.070 0.000 1.568 142 H HN 0.331 nan 8.280 nan 0.000 0.602 143 G N 0.752 109.687 108.800 0.225 0.000 2.212 143 G HA2 -0.363 3.605 3.960 0.013 0.000 0.267 143 G HA3 -0.363 3.605 3.960 0.013 0.000 0.267 143 G C 0.040 175.089 174.900 0.249 0.000 1.002 143 G CA 0.769 45.981 45.100 0.187 0.000 0.729 143 G HN 0.620 nan 8.290 nan 0.000 0.517 144 Q N -0.825 119.258 119.800 0.473 0.000 2.212 144 Q HA 0.400 4.748 4.340 0.013 0.000 0.238 144 Q C 0.665 176.753 176.000 0.146 0.000 0.955 144 Q CA -0.653 55.253 55.803 0.172 0.000 0.906 144 Q CB 0.682 29.350 28.738 -0.117 0.000 1.215 144 Q HN 0.123 nan 8.270 nan 0.000 0.478 145 D N -0.314 120.077 120.400 -0.014 0.000 2.269 145 D HA -0.048 4.600 4.640 0.013 0.000 0.208 145 D C -0.391 175.687 176.300 -0.370 0.000 0.963 145 D CA 1.312 55.169 54.000 -0.238 0.000 0.864 145 D CB 0.213 40.712 40.800 -0.500 0.000 0.936 145 D HN 0.292 nan 8.370 nan 0.000 0.505 146 Y N -0.766 119.646 120.300 0.186 0.000 2.549 146 Y HA 0.317 4.875 4.550 0.013 0.000 0.339 146 Y C 1.341 177.407 175.900 0.278 0.000 1.053 146 Y CA -0.880 57.366 58.100 0.244 0.000 1.105 146 Y CB 1.242 39.775 38.460 0.122 0.000 1.258 146 Y HN -0.366 nan 8.280 nan 0.000 0.478 147 L N 0.499 122.013 121.223 0.485 0.000 2.046 147 L HA -0.018 4.330 4.340 0.013 0.000 0.208 147 L C -0.236 176.925 176.870 0.486 0.000 1.077 147 L CA 1.031 56.146 54.840 0.459 0.000 0.747 147 L CB -0.186 42.108 42.059 0.392 0.000 0.896 147 L HN 0.304 nan 8.230 nan 0.000 0.432 148 V N -1.303 118.802 119.914 0.318 0.000 2.789 148 V HA 0.528 4.656 4.120 0.013 0.000 0.311 148 V C 0.689 176.834 176.094 0.085 0.000 1.073 148 V CA -0.330 62.083 62.300 0.189 0.000 0.921 148 V CB 1.383 33.284 31.823 0.130 0.000 1.009 148 V HN 0.354 nan 8.190 nan 0.000 0.426 149 G N 3.265 112.082 108.800 0.028 0.000 2.212 149 G HA2 -0.376 3.592 3.960 0.013 0.000 0.267 149 G HA3 -0.376 3.592 3.960 0.013 0.000 0.267 149 G C 0.613 175.511 174.900 -0.004 0.000 1.002 149 G CA 1.006 46.107 45.100 0.002 0.000 0.729 149 G HN 1.429 nan 8.290 nan 0.000 0.517 150 N N -1.678 117.023 118.700 0.001 0.000 2.696 150 N HA -0.242 4.506 4.740 0.013 0.000 0.249 150 N C 0.232 175.806 175.510 0.107 0.000 1.090 150 N CA 1.488 54.584 53.050 0.077 0.000 0.716 150 N CB -0.306 38.191 38.487 0.017 0.000 1.020 150 N HN 0.850 nan 8.380 nan 0.000 0.548 151 R N -0.150 120.329 120.500 -0.035 0.000 2.707 151 R HA 0.338 4.686 4.340 0.013 0.000 0.272 151 R C -0.910 174.995 176.300 -0.658 0.000 1.011 151 R CA -0.932 54.952 56.100 -0.361 0.000 0.893 151 R CB 1.073 31.258 30.300 -0.191 0.000 1.233 151 R HN 0.104 nan 8.270 nan 0.000 0.464 152 L N 2.087 122.681 121.223 -1.048 0.000 2.513 152 L HA 0.165 4.513 4.340 0.013 0.000 0.272 152 L C -0.106 176.620 176.870 -0.240 0.000 1.187 152 L CA 1.188 55.617 54.840 -0.687 0.000 0.895 152 L CB 0.560 42.329 42.059 -0.482 0.000 1.147 152 L HN 0.835 nan 8.230 nan 0.000 0.483 153 T N 1.493 115.993 114.554 -0.090 0.000 2.864 153 T HA 0.441 4.799 4.350 0.013 0.000 0.289 153 T C 1.071 175.718 174.700 -0.088 0.000 1.082 153 T CA -0.314 61.757 62.100 -0.049 0.000 1.009 153 T CB 1.033 69.911 68.868 0.017 0.000 1.234 153 T HN 0.731 nan 8.240 nan 0.000 0.526 154 R N 0.251 120.661 120.500 -0.150 0.000 2.117 154 R HA -0.057 4.291 4.340 0.013 0.000 0.243 154 R C 1.927 177.886 176.300 -0.569 0.000 1.143 154 R CA 1.502 57.385 56.100 -0.362 0.000 0.968 154 R CB -1.241 28.848 30.300 -0.352 0.000 0.863 154 R HN 0.369 nan 8.270 nan 0.000 0.444 155 V N 2.142 121.939 119.914 -0.194 0.000 2.759 155 V HA -0.160 3.968 4.120 0.013 0.000 0.256 155 V C 1.307 177.409 176.094 0.013 0.000 1.080 155 V CA 1.850 64.143 62.300 -0.012 0.000 1.101 155 V CB -0.238 31.722 31.823 0.228 0.000 0.698 155 V HN 0.366 nan 8.190 nan 0.000 0.477 156 D N 0.129 120.581 120.400 0.087 0.000 2.144 156 D HA -0.115 4.533 4.640 0.013 0.000 0.200 156 D C 2.104 178.482 176.300 0.130 0.000 0.978 156 D CA 1.294 55.481 54.000 0.313 0.000 0.833 156 D CB 0.036 41.068 40.800 0.386 0.000 0.961 156 D HN 0.386 nan 8.370 nan 0.000 0.470 157 I N 1.371 121.879 120.570 -0.103 0.000 2.252 157 I HA -0.189 3.989 4.170 0.013 0.000 0.245 157 I C 2.261 178.195 176.117 -0.305 0.000 1.102 157 I CA 1.203 62.371 61.300 -0.220 0.000 1.385 157 I CB -1.415 36.461 38.000 -0.206 0.000 1.064 157 I HN 0.092 nan 8.210 nan 0.000 0.414 158 H N 0.308 119.272 119.070 -0.176 0.000 2.387 158 H HA -0.126 4.438 4.556 0.014 0.000 0.299 158 H C 2.170 177.314 175.328 -0.306 0.000 1.090 158 H CA 1.174 57.082 56.048 -0.233 0.000 1.332 158 H CB -0.530 29.144 29.762 -0.146 0.000 1.386 158 H HN 0.203 nan 8.280 nan 0.000 0.516 159 L N 0.764 121.896 121.223 -0.152 0.000 2.056 159 L HA -0.083 4.265 4.340 0.013 0.000 0.207 159 L C 2.341 179.085 176.870 -0.210 0.000 1.078 159 L CA 1.073 55.727 54.840 -0.311 0.000 0.749 159 L CB -0.835 40.936 42.059 -0.479 0.000 0.901 159 L HN 0.140 nan 8.230 nan 0.000 0.433 160 L N 0.013 121.185 121.223 -0.085 0.000 2.012 160 L HA -0.234 4.114 4.340 0.013 0.000 0.210 160 L C 2.476 179.059 176.870 -0.479 0.000 1.073 160 L CA 2.337 57.064 54.840 -0.188 0.000 0.748 160 L CB -1.025 40.868 42.059 -0.276 0.000 0.891 160 L HN 0.589 nan 8.230 nan 0.000 0.431 161 E N -0.955 118.782 120.200 -0.773 0.000 2.038 161 E HA -0.247 4.111 4.350 0.013 0.000 0.195 161 E C 2.210 178.279 176.600 -0.884 0.000 1.000 161 E CA 1.915 57.724 56.400 -0.985 0.000 0.803 161 E CB -0.298 28.757 29.700 -1.075 0.000 0.750 161 E HN 0.377 nan 8.360 nan 0.000 0.448 162 V N 0.941 120.512 119.914 -0.571 0.000 2.626 162 V HA -0.183 3.945 4.120 0.013 0.000 0.252 162 V C 2.236 178.152 176.094 -0.297 0.000 1.067 162 V CA 1.233 63.293 62.300 -0.399 0.000 1.081 162 V CB -0.242 31.442 31.823 -0.232 0.000 0.686 162 V HN 0.339 nan 8.190 nan 0.000 0.468 163 L N -0.873 120.185 121.223 -0.275 0.000 2.131 163 L HA -0.162 4.186 4.340 0.013 0.000 0.210 163 L C 2.329 179.135 176.870 -0.108 0.000 1.092 163 L CA 1.345 56.097 54.840 -0.146 0.000 0.759 163 L CB -0.391 41.612 42.059 -0.094 0.000 0.903 163 L HN 0.340 nan 8.230 nan 0.000 0.435 164 L N -1.711 119.383 121.223 -0.216 0.000 2.056 164 L HA -0.225 4.123 4.340 0.013 0.000 0.207 164 L C 2.597 179.487 176.870 0.032 0.000 1.078 164 L CA 1.156 55.928 54.840 -0.113 0.000 0.749 164 L CB -0.653 41.302 42.059 -0.173 0.000 0.901 164 L HN 0.215 nan 8.230 nan 0.000 0.433 165 Y N -0.697 119.625 120.300 0.037 0.000 2.293 165 Y HA -0.117 4.443 4.550 0.017 0.000 0.291 165 Y C 2.537 178.487 175.900 0.084 0.000 1.137 165 Y CA 0.208 58.334 58.100 0.043 0.000 1.202 165 Y CB -1.182 37.274 38.460 -0.008 0.000 0.990 165 Y HN -0.112 nan 8.280 nan 0.000 0.537 166 V N 0.072 120.103 119.914 0.195 0.000 2.453 166 V HA -0.237 3.891 4.120 0.013 0.000 0.247 166 V C 2.318 178.541 176.094 0.215 0.000 1.048 166 V CA 1.966 64.402 62.300 0.227 0.000 1.049 166 V CB -0.440 31.461 31.823 0.130 0.000 0.672 166 V HN 0.363 nan 8.190 nan 0.000 0.457 167 E N 0.255 120.541 120.200 0.143 0.000 2.106 167 E HA -0.243 4.115 4.350 0.013 0.000 0.192 167 E C 2.108 178.790 176.600 0.137 0.000 0.984 167 E CA 1.417 57.886 56.400 0.115 0.000 0.806 167 E CB -0.007 29.742 29.700 0.082 0.000 0.750 167 E HN 0.717 nan 8.360 nan 0.000 0.458 168 E N -0.341 119.970 120.200 0.184 0.000 2.152 168 E HA -0.147 4.211 4.350 0.013 0.000 0.192 168 E C 1.765 178.501 176.600 0.227 0.000 0.983 168 E CA 0.683 57.194 56.400 0.185 0.000 0.818 168 E CB -0.163 29.660 29.700 0.205 0.000 0.758 168 E HN 0.270 nan 8.360 nan 0.000 0.467 169 F N 1.596 121.590 119.950 0.073 0.000 2.084 169 F HA -0.050 4.477 4.527 -0.001 0.000 0.296 169 F C 0.442 176.272 175.800 0.049 0.000 1.111 169 F CA 1.193 59.226 58.000 0.055 0.000 1.224 169 F CB 0.483 39.518 39.000 0.058 0.000 0.991 169 F HN -0.202 nan 8.300 nan 0.000 0.471 170 D N -0.996 119.366 120.400 -0.063 0.000 2.300 170 D HA 0.270 4.918 4.640 0.013 0.000 0.218 170 D C 0.550 176.824 176.300 -0.043 0.000 1.326 170 D CA 0.456 54.347 54.000 -0.181 0.000 0.942 170 D CB 1.032 41.566 40.800 -0.443 0.000 1.495 170 D HN 0.229 nan 8.370 nan 0.000 0.545 171 A N 2.329 125.149 122.820 -0.001 0.000 1.940 171 A HA -0.167 4.161 4.320 0.013 0.000 0.219 171 A C 1.972 179.574 177.584 0.030 0.000 1.176 171 A CA 2.189 54.244 52.037 0.029 0.000 0.631 171 A CB -0.421 18.596 19.000 0.029 0.000 0.814 171 A HN 0.646 nan 8.150 nan 0.000 0.446 172 S N -0.226 115.477 115.700 0.005 0.000 2.547 172 S HA 0.002 4.480 4.470 0.013 0.000 0.235 172 S C 1.640 176.267 174.600 0.044 0.000 0.980 172 S CA 1.078 59.287 58.200 0.014 0.000 0.941 172 S CB -0.664 62.530 63.200 -0.009 0.000 0.763 172 S HN 0.492 nan 8.310 nan 0.000 0.532 173 L N 0.121 121.379 121.223 0.058 0.000 2.141 173 L HA 0.032 4.380 4.340 0.013 0.000 0.209 173 L C 2.414 179.429 176.870 0.241 0.000 1.094 173 L CA 0.705 55.622 54.840 0.127 0.000 0.763 173 L CB -0.422 41.700 42.059 0.106 0.000 0.908 173 L HN 0.353 nan 8.230 nan 0.000 0.437 174 L N -0.153 121.186 121.223 0.193 0.000 2.270 174 L HA -0.082 4.266 4.340 0.013 0.000 0.210 174 L C 2.853 179.876 176.870 0.256 0.000 1.104 174 L CA 1.927 56.919 54.840 0.253 0.000 0.804 174 L CB -1.200 40.946 42.059 0.144 0.000 0.937 174 L HN 0.448 nan 8.230 nan 0.000 0.450 175 T N -1.304 113.328 114.554 0.130 0.000 2.721 175 T HA -0.132 4.226 4.350 0.013 0.000 0.268 175 T C -0.432 174.255 174.700 -0.022 0.000 1.038 175 T CA 0.968 63.100 62.100 0.054 0.000 1.145 175 T CB -1.581 67.297 68.868 0.017 0.000 0.858 175 T HN 0.152 nan 8.240 nan 0.000 0.459 176 P HA 0.201 nan 4.420 nan 0.000 0.242 176 P C -0.470 176.422 177.300 -0.680 0.000 1.197 176 P CA 0.377 63.202 63.100 -0.459 0.000 0.765 176 P CB -0.367 30.931 31.700 -0.669 0.000 0.936 177 F N 0.287 120.245 119.950 0.012 0.000 2.363 177 F HA 0.315 4.849 4.527 0.012 0.000 0.366 177 F C -1.365 174.445 175.800 0.016 0.000 1.083 177 F CA -2.503 55.504 58.000 0.012 0.000 1.176 177 F CB 1.211 40.221 39.000 0.017 0.000 1.432 177 F HN -0.112 nan 8.300 nan 0.000 0.482 178 P HA -0.157 nan 4.420 nan 0.000 0.217 178 P C 1.592 178.953 177.300 0.102 0.000 1.150 178 P CA 1.411 64.560 63.100 0.083 0.000 0.832 178 P CB 0.570 32.292 31.700 0.037 0.000 0.787 179 L N -1.082 120.209 121.223 0.112 0.000 2.093 179 L HA -0.104 4.244 4.340 0.013 0.000 0.208 179 L C 2.857 179.804 176.870 0.128 0.000 1.085 179 L CA 1.130 56.031 54.840 0.101 0.000 0.755 179 L CB -0.997 41.105 42.059 0.072 0.000 0.904 179 L HN -0.091 nan 8.230 nan 0.000 0.435 180 L N -0.243 121.057 121.223 0.130 0.000 2.141 180 L HA -0.194 4.154 4.340 0.013 0.000 0.209 180 L C 2.628 179.597 176.870 0.165 0.000 1.094 180 L CA 1.249 56.153 54.840 0.106 0.000 0.763 180 L CB -0.323 41.755 42.059 0.032 0.000 0.908 180 L HN 0.237 nan 8.230 nan 0.000 0.437 181 K N -0.117 120.370 120.400 0.145 0.000 2.057 181 K HA -0.112 4.216 4.320 0.013 0.000 0.206 181 K C 2.241 178.900 176.600 0.099 0.000 1.050 181 K CA 1.301 57.656 56.287 0.114 0.000 0.935 181 K CB -0.221 32.335 32.500 0.093 0.000 0.715 181 K HN 0.258 nan 8.250 nan 0.000 0.439 182 A N 1.081 123.960 122.820 0.099 0.000 1.902 182 A HA -0.172 4.156 4.320 0.013 0.000 0.217 182 A C 1.997 179.617 177.584 0.060 0.000 1.181 182 A CA 1.138 53.214 52.037 0.065 0.000 0.623 182 A CB -0.685 18.350 19.000 0.059 0.000 0.818 182 A HN 0.375 nan 8.150 nan 0.000 0.443 183 F N 0.785 120.718 119.950 -0.029 0.000 2.095 183 F HA -0.183 4.351 4.527 0.013 0.000 0.298 183 F C 2.175 177.944 175.800 -0.051 0.000 1.104 183 F CA 2.353 60.320 58.000 -0.054 0.000 1.232 183 F CB -0.239 38.734 39.000 -0.046 0.000 0.987 183 F HN 0.203 nan 8.300 nan 0.000 0.475 184 K N 0.015 120.489 120.400 0.123 0.000 2.044 184 K HA -0.193 4.135 4.320 0.013 0.000 0.210 184 K C 2.201 178.742 176.600 -0.097 0.000 1.049 184 K CA 2.006 58.296 56.287 0.005 0.000 0.927 184 K CB -0.389 32.160 32.500 0.082 0.000 0.713 184 K HN 0.310 nan 8.250 nan 0.000 0.443 185 S N 0.234 115.900 115.700 -0.057 0.000 2.383 185 S HA -0.092 4.386 4.470 0.013 0.000 0.227 185 S C 1.868 176.410 174.600 -0.097 0.000 1.026 185 S CA 1.064 59.232 58.200 -0.052 0.000 0.981 185 S CB -0.197 62.989 63.200 -0.023 0.000 0.818 185 S HN 0.320 nan 8.310 nan 0.000 0.472 186 R N 0.694 121.097 120.500 -0.163 0.000 2.070 186 R HA -0.003 4.345 4.340 0.013 0.000 0.233 186 R C 2.056 178.221 176.300 -0.225 0.000 1.137 186 R CA 1.341 57.322 56.100 -0.198 0.000 0.945 186 R CB -0.297 29.842 30.300 -0.268 0.000 0.845 186 R HN 0.280 nan 8.270 nan 0.000 0.430 187 I N 0.464 120.803 120.570 -0.385 0.000 2.286 187 I HA -0.194 3.984 4.170 0.013 0.000 0.248 187 I C 2.032 178.083 176.117 -0.110 0.000 1.115 187 I CA 1.358 62.479 61.300 -0.298 0.000 1.392 187 I CB -1.182 36.510 38.000 -0.514 0.000 1.065 187 I HN 0.102 nan 8.210 nan 0.000 0.418 188 S N 1.045 116.691 115.700 -0.090 0.000 2.442 188 S HA -0.124 4.354 4.470 0.013 0.000 0.236 188 S C 2.045 176.660 174.600 0.025 0.000 1.007 188 S CA 1.467 59.676 58.200 0.015 0.000 0.965 188 S CB -0.270 62.940 63.200 0.017 0.000 0.773 188 S HN 0.670 nan 8.310 nan 0.000 0.504 189 S N 0.813 116.507 115.700 -0.010 0.000 2.527 189 S HA 0.187 4.665 4.470 0.013 0.000 0.222 189 S C 0.560 175.169 174.600 0.016 0.000 0.985 189 S CA -0.204 57.997 58.200 0.002 0.000 0.921 189 S CB -0.540 62.651 63.200 -0.014 0.000 0.772 189 S HN 0.348 nan 8.310 nan 0.000 0.529 190 L N 2.069 123.306 121.223 0.023 0.000 2.525 190 L HA 0.151 4.499 4.340 0.013 0.000 0.278 190 L C -1.265 175.630 176.870 0.042 0.000 1.218 190 L CA -1.466 53.397 54.840 0.037 0.000 0.878 190 L CB 0.016 42.105 42.059 0.049 0.000 1.127 190 L HN 0.061 nan 8.230 nan 0.000 0.492 191 P HA -0.191 nan 4.420 nan 0.000 0.214 191 P C 0.923 178.243 177.300 0.033 0.000 1.169 191 P CA 1.409 64.524 63.100 0.025 0.000 0.908 191 P CB 0.099 31.808 31.700 0.015 0.000 0.791 192 N N -1.009 117.709 118.700 0.029 0.000 2.223 192 N HA -0.098 4.650 4.740 0.013 0.000 0.185 192 N C 1.696 177.248 175.510 0.071 0.000 1.016 192 N CA 0.951 54.017 53.050 0.028 0.000 0.863 192 N CB -1.124 37.362 38.487 -0.001 0.000 0.983 192 N HN 0.050 nan 8.380 nan 0.000 0.429 193 V N 1.109 121.092 119.914 0.114 0.000 2.379 193 V HA -0.149 3.979 4.120 0.013 0.000 0.245 193 V C 2.401 178.606 176.094 0.186 0.000 1.044 193 V CA 1.300 63.733 62.300 0.222 0.000 1.036 193 V CB -0.429 31.545 31.823 0.253 0.000 0.664 193 V HN 0.261 nan 8.190 nan 0.000 0.453 194 K N 0.098 120.566 120.400 0.114 0.000 2.063 194 K HA -0.232 4.096 4.320 0.013 0.000 0.208 194 K C 2.387 179.022 176.600 0.057 0.000 1.048 194 K CA 1.414 57.748 56.287 0.078 0.000 0.928 194 K CB -0.131 32.398 32.500 0.047 0.000 0.713 194 K HN 0.125 nan 8.250 nan 0.000 0.442 195 K N 0.154 120.587 120.400 0.054 0.000 2.032 195 K HA -0.166 4.162 4.320 0.013 0.000 0.209 195 K C 1.978 178.603 176.600 0.042 0.000 1.048 195 K CA 1.414 57.721 56.287 0.034 0.000 0.927 195 K CB -0.440 32.078 32.500 0.030 0.000 0.712 195 K HN 0.182 nan 8.250 nan 0.000 0.441 196 F N 1.139 121.008 119.950 -0.135 0.000 2.325 196 F HA -0.039 4.496 4.527 0.013 0.000 0.299 196 F C 1.927 177.582 175.800 -0.242 0.000 1.090 196 F CA 0.755 58.601 58.000 -0.256 0.000 1.392 196 F CB 0.012 38.740 39.000 -0.453 0.000 1.053 196 F HN -0.068 nan 8.300 nan 0.000 0.521 197 L N -0.651 120.531 121.223 -0.069 0.000 2.240 197 L HA -0.041 4.307 4.340 0.013 0.000 0.211 197 L C 0.975 177.789 176.870 -0.092 0.000 1.106 197 L CA 0.327 55.127 54.840 -0.066 0.000 0.793 197 L CB -0.441 41.675 42.059 0.095 0.000 0.927 197 L HN 0.023 nan 8.230 nan 0.000 0.446 198 Q N 0.135 119.889 119.800 -0.078 0.000 2.417 198 Q HA 0.164 4.512 4.340 0.013 0.000 0.241 198 Q C -2.067 173.871 176.000 -0.103 0.000 1.008 198 Q CA -1.877 53.886 55.803 -0.067 0.000 0.901 198 Q CB 0.239 28.953 28.738 -0.041 0.000 1.259 198 Q HN -0.057 nan 8.270 nan 0.000 0.489 199 P HA -0.086 nan 4.420 nan 0.000 0.267 199 P C 0.342 177.591 177.300 -0.085 0.000 1.201 199 P CA 1.132 64.186 63.100 -0.077 0.000 0.775 199 P CB 0.328 31.999 31.700 -0.047 0.000 0.854 200 G N 0.473 109.221 108.800 -0.087 0.000 2.205 200 G HA2 -0.258 3.710 3.960 0.013 0.000 0.261 200 G HA3 -0.258 3.710 3.960 0.013 0.000 0.261 200 G C 0.533 175.371 174.900 -0.103 0.000 0.980 200 G CA 0.468 45.521 45.100 -0.078 0.000 0.632 200 G HN 0.843 nan 8.290 nan 0.000 0.533 201 S N -0.696 114.905 115.700 -0.164 0.000 2.640 201 S HA 0.505 4.983 4.470 0.013 0.000 0.262 201 S C 1.001 175.484 174.600 -0.195 0.000 1.232 201 S CA 0.520 58.600 58.200 -0.199 0.000 0.988 201 S CB 0.841 63.827 63.200 -0.357 0.000 1.034 201 S HN 0.358 nan 8.310 nan 0.000 0.569 202 Q N -0.502 119.216 119.800 -0.135 0.000 2.365 202 Q HA 0.187 4.535 4.340 0.013 0.000 0.203 202 Q C 0.512 176.502 176.000 -0.016 0.000 0.929 202 Q CA -0.127 55.694 55.803 0.030 0.000 0.948 202 Q CB 0.031 28.851 28.738 0.137 0.000 1.043 202 Q HN 0.495 nan 8.270 nan 0.000 0.505 203 R N 1.563 121.707 120.500 -0.593 0.000 2.679 203 R HA 0.031 4.379 4.340 0.013 0.000 0.268 203 R C -0.454 175.737 176.300 -0.182 0.000 1.044 203 R CA 0.326 56.013 56.100 -0.687 0.000 1.105 203 R CB 0.529 30.043 30.300 -1.309 0.000 0.989 203 R HN -0.192 nan 8.270 nan 0.000 0.447 204 K N 4.545 124.944 120.400 -0.002 0.000 2.156 204 K HA 0.453 4.781 4.320 0.013 0.000 0.250 204 K C -2.306 174.333 176.600 0.064 0.000 0.955 204 K CA -1.903 54.416 56.287 0.053 0.000 0.855 204 K CB 1.739 34.312 32.500 0.123 0.000 1.101 204 K HN 0.555 nan 8.250 nan 0.000 0.434 205 P HA 0.355 nan 4.420 nan 0.000 0.280 205 P C -2.550 174.772 177.300 0.037 0.000 1.272 205 P CA -1.523 61.602 63.100 0.042 0.000 0.819 205 P CB 0.209 31.917 31.700 0.014 0.000 1.122 206 P HA 0.331 nan 4.420 nan 0.000 0.277 206 P C -0.562 176.733 177.300 -0.009 0.000 1.271 206 P CA -0.043 63.055 63.100 -0.003 0.000 0.795 206 P CB 0.687 32.395 31.700 0.013 0.000 1.101 207 M N 0.786 120.370 119.600 -0.027 0.000 2.263 207 M HA 0.222 4.710 4.480 0.013 0.000 0.295 207 M C -0.261 176.024 176.300 -0.025 0.000 1.028 207 M CA -0.743 54.541 55.300 -0.025 0.000 0.921 207 M CB 1.939 34.517 32.600 -0.036 0.000 1.601 207 M HN 0.341 nan 8.290 nan 0.000 0.440 208 D N 2.020 122.411 120.400 -0.014 0.000 2.384 208 D HA 0.367 5.015 4.640 0.013 0.000 0.244 208 D C 1.092 177.381 176.300 -0.017 0.000 1.251 208 D CA -0.349 53.646 54.000 -0.009 0.000 0.961 208 D CB 0.724 41.524 40.800 0.000 0.000 1.116 208 D HN 0.610 nan 8.370 nan 0.000 0.484 209 A N 0.232 123.045 122.820 -0.012 0.000 1.908 209 A HA -0.258 4.070 4.320 0.013 0.000 0.218 209 A C 2.031 179.605 177.584 -0.017 0.000 1.181 209 A CA 1.794 53.821 52.037 -0.017 0.000 0.627 209 A CB -0.864 18.131 19.000 -0.009 0.000 0.818 209 A HN 0.565 nan 8.150 nan 0.000 0.445 210 K N -0.598 119.796 120.400 -0.011 0.000 2.020 210 K HA -0.211 4.117 4.320 0.013 0.000 0.212 210 K C 2.131 178.722 176.600 -0.015 0.000 1.050 210 K CA 1.978 58.259 56.287 -0.010 0.000 0.929 210 K CB -0.405 32.091 32.500 -0.006 0.000 0.714 210 K HN 0.476 nan 8.250 nan 0.000 0.443 211 Q N 0.310 120.100 119.800 -0.018 0.000 2.084 211 Q HA -0.102 4.246 4.340 0.013 0.000 0.202 211 Q C 2.149 178.128 176.000 -0.035 0.000 0.978 211 Q CA 0.962 56.751 55.803 -0.023 0.000 0.844 211 Q CB -0.182 28.542 28.738 -0.024 0.000 0.898 211 Q HN 0.321 nan 8.270 nan 0.000 0.426 212 I N 0.776 121.321 120.570 -0.042 0.000 2.113 212 I HA -0.267 3.911 4.170 0.013 0.000 0.238 212 I C 2.274 178.361 176.117 -0.050 0.000 1.070 212 I CA 1.322 62.587 61.300 -0.060 0.000 1.332 212 I CB -1.377 36.588 38.000 -0.058 0.000 1.044 212 I HN 0.183 nan 8.210 nan 0.000 0.402 213 Q N 0.608 120.388 119.800 -0.033 0.000 2.112 213 Q HA -0.235 4.113 4.340 0.013 0.000 0.206 213 Q C 2.158 178.149 176.000 -0.015 0.000 0.987 213 Q CA 1.896 57.685 55.803 -0.023 0.000 0.858 213 Q CB -0.403 28.326 28.738 -0.016 0.000 0.905 213 Q HN 0.559 nan 8.270 nan 0.000 0.420 214 E N -0.591 119.601 120.200 -0.013 0.000 2.007 214 E HA -0.228 4.130 4.350 0.013 0.000 0.194 214 E C 1.809 178.417 176.600 0.012 0.000 0.999 214 E CA 1.182 57.580 56.400 -0.003 0.000 0.811 214 E CB -0.196 29.502 29.700 -0.004 0.000 0.762 214 E HN 0.306 nan 8.360 nan 0.000 0.450 215 A N 1.660 124.484 122.820 0.007 0.000 1.851 215 A HA -0.165 4.163 4.320 0.013 0.000 0.216 215 A C 2.158 179.780 177.584 0.064 0.000 1.195 215 A CA 1.648 53.711 52.037 0.043 0.000 0.622 215 A CB -0.704 18.272 19.000 -0.039 0.000 0.831 215 A HN 0.257 nan 8.150 nan 0.000 0.444 216 R N -0.460 120.016 120.500 -0.041 0.000 2.395 216 R HA -0.060 4.288 4.340 0.013 0.000 0.202 216 R C 1.681 177.997 176.300 0.026 0.000 1.088 216 R CA 1.075 57.148 56.100 -0.046 0.000 1.090 216 R CB -0.201 30.041 30.300 -0.097 0.000 0.876 216 R HN 0.664 nan 8.270 nan 0.000 0.477 217 K N 0.089 120.520 120.400 0.051 0.000 2.262 217 K HA 0.092 4.420 4.320 0.013 0.000 0.200 217 K C 1.935 178.559 176.600 0.041 0.000 1.058 217 K CA 0.638 56.945 56.287 0.034 0.000 0.974 217 K CB 0.120 32.627 32.500 0.012 0.000 0.910 217 K HN 0.063 nan 8.250 nan 0.000 0.484 218 A N 0.611 123.456 122.820 0.043 0.000 1.940 218 A HA -0.108 4.220 4.320 0.013 0.000 0.219 218 A C 1.688 179.184 177.584 -0.145 0.000 1.176 218 A CA 1.287 53.279 52.037 -0.075 0.000 0.631 218 A CB -0.629 18.279 19.000 -0.154 0.000 0.814 218 A HN 0.354 nan 8.150 nan 0.000 0.446 219 F N -1.471 118.462 119.950 -0.027 0.000 2.473 219 F HA 0.184 4.718 4.527 0.011 0.000 0.294 219 F C 0.826 176.622 175.800 -0.007 0.000 1.103 219 F CA 0.768 58.764 58.000 -0.007 0.000 1.442 219 F CB -0.118 38.874 39.000 -0.013 0.000 1.097 219 F HN 0.004 nan 8.300 nan 0.000 0.547 220 K N 0.949 121.438 120.400 0.148 0.000 3.278 220 K HA -0.183 4.145 4.320 0.013 0.000 0.270 220 K C -0.768 175.884 176.600 0.086 0.000 0.955 220 K CA 0.166 56.501 56.287 0.080 0.000 0.723 220 K CB -1.658 30.868 32.500 0.044 0.000 1.382 220 K HN 0.085 nan 8.250 nan 0.000 0.461 221 I N 1.287 121.912 120.570 0.093 0.000 2.474 221 I HA 0.089 4.267 4.170 0.013 0.000 0.287 221 I C 1.324 177.462 176.117 0.035 0.000 1.048 221 I CA 0.043 61.385 61.300 0.071 0.000 1.383 221 I CB 1.116 39.149 38.000 0.054 0.000 1.412 221 I HN 0.316 nan 8.210 nan 0.000 0.531 222 Q N 0.000 119.821 119.800 0.035 0.000 2.315 222 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 222 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 222 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 222 Q HN 0.000 nan 8.270 nan 0.000 0.481