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_A 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 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 G N 1.153 109.976 108.800 0.037 0.000 2.942 2 G HA2 -0.016 3.945 3.960 0.002 0.000 0.199 2 G HA3 -0.016 3.945 3.960 0.002 0.000 0.199 2 G C 0.587 175.520 174.900 0.054 0.000 1.440 2 G CA 0.837 45.961 45.100 0.039 0.000 0.815 2 G HN 0.516 nan 8.290 nan 0.000 0.675 3 K N 1.458 121.887 120.400 0.048 0.000 2.143 3 K HA 0.355 4.676 4.320 0.002 0.000 0.272 3 K C -2.494 174.156 176.600 0.084 0.000 1.001 3 K CA -1.630 54.699 56.287 0.069 0.000 0.915 3 K CB 1.519 34.049 32.500 0.050 0.000 1.047 3 K HN 0.089 nan 8.250 nan 0.000 0.458 4 P HA 0.006 nan 4.420 nan 0.000 0.269 4 P C -0.960 176.386 177.300 0.076 0.000 1.215 4 P CA -0.341 62.817 63.100 0.096 0.000 0.780 4 P CB 0.557 32.319 31.700 0.103 0.000 0.898 5 V N 3.707 123.643 119.914 0.035 0.000 2.384 5 V HA 0.275 4.396 4.120 0.002 0.000 0.287 5 V C 0.094 176.126 176.094 -0.103 0.000 1.020 5 V CA -0.536 61.737 62.300 -0.045 0.000 0.850 5 V CB 1.078 32.870 31.823 -0.053 0.000 0.987 5 V HN 0.330 nan 8.190 nan 0.000 0.436 6 L N 5.172 126.293 121.223 -0.171 0.000 2.255 6 L HA 0.498 4.840 4.340 0.002 0.000 0.289 6 L C -0.127 176.593 176.870 -0.249 0.000 1.046 6 L CA -0.413 54.333 54.840 -0.157 0.000 0.816 6 L CB 0.347 42.315 42.059 -0.152 0.000 1.197 6 L HN 0.620 nan 8.230 nan 0.000 0.427 7 H N 4.371 123.433 119.070 -0.013 0.000 2.640 7 H HA 0.408 4.965 4.556 0.002 0.000 0.297 7 H C -1.174 174.206 175.328 0.088 0.000 1.073 7 H CA -0.097 55.946 56.048 -0.008 0.000 1.305 7 H CB 1.325 31.066 29.762 -0.034 0.000 1.404 7 H HN 0.487 nan 8.280 nan 0.000 0.459 8 Y N 1.916 122.179 120.300 -0.061 0.000 2.779 8 Y HA 0.145 4.696 4.550 0.002 0.000 0.340 8 Y C -1.257 174.584 175.900 -0.099 0.000 1.252 8 Y CA -1.332 56.690 58.100 -0.130 0.000 1.072 8 Y CB 0.756 39.246 38.460 0.051 0.000 1.343 8 Y HN 0.301 nan 8.280 nan 0.000 0.450 9 F N 1.614 121.288 119.950 -0.460 0.000 2.480 9 F HA 0.161 4.689 4.527 0.002 0.000 0.319 9 F C 0.983 176.836 175.800 0.088 0.000 1.230 9 F CA 0.145 58.006 58.000 -0.232 0.000 1.285 9 F CB 0.279 38.980 39.000 -0.498 0.000 1.208 9 F HN 0.448 nan 8.300 nan 0.000 0.579 10 N N 0.779 119.545 118.700 0.110 0.000 2.807 10 N HA 0.514 5.255 4.740 0.002 0.000 0.259 10 N C -1.219 174.271 175.510 -0.034 0.000 1.149 10 N CA -0.044 52.847 53.050 -0.264 0.000 1.042 10 N CB -0.082 37.933 38.487 -0.787 0.000 1.367 10 N HN 0.729 nan 8.380 nan 0.000 0.516 11 A N 2.235 125.157 122.820 0.169 0.000 2.544 11 A HA 0.289 4.611 4.320 0.002 0.000 0.291 11 A C 0.301 178.051 177.584 0.277 0.000 1.055 11 A CA -0.747 51.388 52.037 0.164 0.000 0.651 11 A CB 0.821 19.888 19.000 0.112 0.000 1.296 11 A HN 0.543 nan 8.150 nan 0.000 0.431 12 R N 0.325 120.930 120.500 0.176 0.000 2.092 12 R HA 0.222 4.564 4.340 0.002 0.000 0.226 12 R C 1.773 178.172 176.300 0.166 0.000 1.140 12 R CA 2.097 58.290 56.100 0.154 0.000 0.910 12 R CB -0.694 29.636 30.300 0.051 0.000 0.822 12 R HN 1.971 nan 8.270 nan 0.000 0.433 13 G N 0.374 109.265 108.800 0.151 0.000 2.614 13 G HA2 -0.404 3.557 3.960 0.002 0.000 0.303 13 G HA3 -0.404 3.557 3.960 0.002 0.000 0.303 13 G C 0.442 175.344 174.900 0.003 0.000 1.270 13 G CA 0.883 46.093 45.100 0.183 0.000 0.988 13 G HN 0.451 nan 8.290 nan 0.000 0.551 14 R N -0.694 119.749 120.500 -0.095 0.000 2.297 14 R HA 0.272 4.614 4.340 0.002 0.000 0.197 14 R C 2.400 178.492 176.300 -0.347 0.000 0.943 14 R CA 0.981 56.976 56.100 -0.175 0.000 1.038 14 R CB -0.047 30.209 30.300 -0.073 0.000 0.957 14 R HN 0.398 nan 8.270 nan 0.000 0.484 15 M N 0.610 119.804 119.600 -0.676 0.000 2.476 15 M HA 0.037 4.519 4.480 0.002 0.000 0.262 15 M C 1.685 177.893 176.300 -0.153 0.000 1.111 15 M CA 1.382 56.379 55.300 -0.506 0.000 1.127 15 M CB 0.296 32.454 32.600 -0.737 0.000 1.376 15 M HN -0.149 nan 8.290 nan 0.000 0.465 16 E N -0.121 120.068 120.200 -0.019 0.000 2.085 16 E HA -0.206 4.145 4.350 0.002 0.000 0.194 16 E C 2.229 179.008 176.600 0.298 0.000 0.994 16 E CA 2.092 58.614 56.400 0.204 0.000 0.801 16 E CB -0.581 29.307 29.700 0.313 0.000 0.743 16 E HN 0.736 nan 8.360 nan 0.000 0.453 17 C N -0.351 119.070 119.300 0.202 0.000 2.413 17 C HA -0.045 4.416 4.460 0.002 0.000 0.277 17 C C 2.525 177.614 174.990 0.164 0.000 1.265 17 C CA 0.397 59.537 59.018 0.203 0.000 1.752 17 C CB -1.328 26.432 27.740 0.035 0.000 1.998 17 C HN 0.384 nan 8.230 nan 0.000 0.489 18 I N 1.227 121.819 120.570 0.037 0.000 2.286 18 I HA -0.126 4.045 4.170 0.002 0.000 0.245 18 I C 3.140 179.169 176.117 -0.146 0.000 1.104 18 I CA 1.495 62.766 61.300 -0.049 0.000 1.397 18 I CB -0.481 37.450 38.000 -0.116 0.000 1.072 18 I HN 0.278 nan 8.210 nan 0.000 0.417 19 R N -0.171 120.235 120.500 -0.157 0.000 2.091 19 R HA -0.215 4.126 4.340 0.002 0.000 0.238 19 R C 2.143 178.253 176.300 -0.317 0.000 1.136 19 R CA 1.982 57.915 56.100 -0.278 0.000 0.959 19 R CB -0.530 29.835 30.300 0.109 0.000 0.856 19 R HN 0.372 nan 8.270 nan 0.000 0.437 20 W N 0.751 121.940 121.300 -0.185 0.000 2.338 20 W HA -0.193 4.468 4.660 0.002 0.000 0.304 20 W C 2.114 178.463 176.519 -0.283 0.000 1.212 20 W CA 0.607 57.778 57.345 -0.291 0.000 1.264 20 W CB -0.352 29.115 29.460 0.012 0.000 1.142 20 W HN 0.086 nan 8.180 nan 0.000 0.512 21 L N 0.010 121.286 121.223 0.088 0.000 2.017 21 L HA -0.158 4.183 4.340 0.002 0.000 0.208 21 L C 2.128 178.937 176.870 -0.102 0.000 1.073 21 L CA 1.863 56.706 54.840 0.004 0.000 0.745 21 L CB -1.107 40.974 42.059 0.037 0.000 0.894 21 L HN -0.010 nan 8.230 nan 0.000 0.432 22 L N -0.900 120.226 121.223 -0.162 0.000 2.046 22 L HA -0.186 4.155 4.340 0.002 0.000 0.208 22 L C 2.641 179.412 176.870 -0.164 0.000 1.077 22 L CA 1.206 55.940 54.840 -0.177 0.000 0.747 22 L CB -0.886 41.061 42.059 -0.187 0.000 0.896 22 L HN 0.363 nan 8.230 nan 0.000 0.432 23 A N -0.002 122.668 122.820 -0.251 0.000 1.877 23 A HA -0.176 4.145 4.320 0.002 0.000 0.216 23 A C 2.539 179.982 177.584 -0.234 0.000 1.186 23 A CA 1.721 53.547 52.037 -0.353 0.000 0.620 23 A CB -0.797 17.549 19.000 -1.090 0.000 0.822 23 A HN 0.393 nan 8.150 nan 0.000 0.443 24 A N -0.190 122.523 122.820 -0.177 0.000 1.940 24 A HA 0.129 4.450 4.320 0.002 0.000 0.219 24 A C 2.365 179.892 177.584 -0.095 0.000 1.176 24 A CA 2.075 54.075 52.037 -0.061 0.000 0.631 24 A CB -0.888 18.116 19.000 0.007 0.000 0.814 24 A HN 1.151 nan 8.150 nan 0.000 0.446 25 A N -1.797 120.930 122.820 -0.156 0.000 2.206 25 A HA 0.384 4.706 4.320 0.002 0.000 0.211 25 A C 1.829 179.274 177.584 -0.232 0.000 1.158 25 A CA 1.264 53.171 52.037 -0.217 0.000 0.761 25 A CB -1.035 17.730 19.000 -0.393 0.000 0.801 25 A HN 1.972 nan 8.150 nan 0.000 0.473 26 G N -1.389 107.304 108.800 -0.179 0.000 2.176 26 G HA2 -0.175 3.786 3.960 0.002 0.000 0.252 26 G HA3 -0.175 3.786 3.960 0.002 0.000 0.252 26 G C 0.019 174.823 174.900 -0.161 0.000 1.024 26 G CA 0.205 45.222 45.100 -0.138 0.000 0.755 26 G HN 0.826 nan 8.290 nan 0.000 0.507 27 V N 0.895 120.683 119.914 -0.210 0.000 2.364 27 V HA 0.312 4.433 4.120 0.002 0.000 0.272 27 V C 0.773 176.864 176.094 -0.005 0.000 1.036 27 V CA -0.716 61.482 62.300 -0.171 0.000 0.880 27 V CB 1.382 32.996 31.823 -0.350 0.000 0.991 27 V HN 0.436 nan 8.190 nan 0.000 0.460 28 E N 4.819 125.006 120.200 -0.021 0.000 2.384 28 E HA 0.383 4.734 4.350 0.002 0.000 0.266 28 E C -0.780 175.853 176.600 0.055 0.000 1.012 28 E CA 0.181 56.547 56.400 -0.058 0.000 0.901 28 E CB 0.697 30.353 29.700 -0.074 0.000 0.967 28 E HN 0.607 nan 8.360 nan 0.000 0.435 29 F N -0.588 119.329 119.950 -0.055 0.000 2.643 29 F HA 0.566 5.094 4.527 0.003 0.000 0.314 29 F C -0.448 175.313 175.800 -0.065 0.000 1.096 29 F CA -1.216 56.752 58.000 -0.054 0.000 0.953 29 F CB 1.118 40.084 39.000 -0.056 0.000 1.345 29 F HN 0.201 nan 8.300 nan 0.000 0.468 30 E N 0.234 120.537 120.200 0.171 0.000 2.232 30 E HA 0.538 4.889 4.350 0.002 0.000 0.264 30 E C -1.367 175.255 176.600 0.037 0.000 0.973 30 E CA -1.078 55.332 56.400 0.016 0.000 0.849 30 E CB 2.155 31.830 29.700 -0.043 0.000 1.198 30 E HN 0.653 nan 8.360 nan 0.000 0.407 31 E N 0.931 121.025 120.200 -0.176 0.000 2.272 31 E HA 0.322 4.674 4.350 0.002 0.000 0.269 31 E C -1.161 175.071 176.600 -0.613 0.000 0.877 31 E CA -0.674 55.474 56.400 -0.421 0.000 0.755 31 E CB 2.136 31.451 29.700 -0.641 0.000 1.192 31 E HN 0.099 nan 8.360 nan 0.000 0.422 32 K N 2.778 122.819 120.400 -0.598 0.000 2.521 32 K HA 0.313 4.634 4.320 0.002 0.000 0.248 32 K C -1.138 175.277 176.600 -0.308 0.000 0.978 32 K CA -0.514 55.517 56.287 -0.425 0.000 0.947 32 K CB 0.690 32.981 32.500 -0.347 0.000 1.165 32 K HN 0.263 nan 8.250 nan 0.000 0.445 33 F N 2.687 122.630 119.950 -0.012 0.000 2.429 33 F HA 0.247 4.775 4.527 0.002 0.000 0.348 33 F C 0.948 176.744 175.800 -0.008 0.000 1.109 33 F CA -0.686 57.316 58.000 0.003 0.000 1.232 33 F CB 0.381 39.408 39.000 0.045 0.000 1.157 33 F HN 0.261 nan 8.300 nan 0.000 0.564 34 I N 3.622 124.266 120.570 0.124 0.000 2.281 34 I HA 0.122 4.293 4.170 0.002 0.000 0.293 34 I C 0.676 176.930 176.117 0.229 0.000 1.085 34 I CA 0.265 61.583 61.300 0.030 0.000 1.257 34 I CB 0.651 38.422 38.000 -0.382 0.000 1.430 34 I HN 0.720 nan 8.210 nan 0.000 0.489 35 Q N 3.138 123.106 119.800 0.280 0.000 2.392 35 Q HA 0.096 4.438 4.340 0.002 0.000 0.219 35 Q C 0.331 176.536 176.000 0.342 0.000 0.895 35 Q CA 0.214 56.198 55.803 0.302 0.000 0.929 35 Q CB 0.647 29.493 28.738 0.179 0.000 1.077 35 Q HN 0.782 nan 8.270 nan 0.000 0.532 36 S N -1.238 114.636 115.700 0.290 0.000 2.548 36 S HA 0.383 4.855 4.470 0.002 0.000 0.286 36 S C -2.550 172.140 174.600 0.150 0.000 1.098 36 S CA -1.560 56.670 58.200 0.051 0.000 0.930 36 S CB 2.009 65.214 63.200 0.009 0.000 1.070 36 S HN -0.272 nan 8.310 nan 0.000 0.480 37 P HA -0.110 nan 4.420 nan 0.000 0.217 37 P C 0.786 178.166 177.300 0.132 0.000 1.148 37 P CA 1.336 64.488 63.100 0.086 0.000 0.828 37 P CB 0.036 31.652 31.700 -0.140 0.000 0.783 38 E N -0.734 119.496 120.200 0.051 0.000 2.110 38 E HA -0.165 4.186 4.350 0.002 0.000 0.193 38 E C 1.694 178.339 176.600 0.076 0.000 0.988 38 E CA 1.114 57.544 56.400 0.050 0.000 0.804 38 E CB -0.941 28.771 29.700 0.021 0.000 0.745 38 E HN 0.313 nan 8.360 nan 0.000 0.458 39 D N 0.052 120.518 120.400 0.110 0.000 2.097 39 D HA -0.121 4.520 4.640 0.002 0.000 0.197 39 D C 1.920 178.273 176.300 0.089 0.000 0.984 39 D CA 0.638 54.699 54.000 0.102 0.000 0.826 39 D CB -0.231 40.646 40.800 0.128 0.000 0.973 39 D HN 0.102 nan 8.370 nan 0.000 0.460 40 L N 1.452 122.761 121.223 0.143 0.000 2.046 40 L HA -0.125 4.216 4.340 0.002 0.000 0.208 40 L C 1.944 178.854 176.870 0.067 0.000 1.077 40 L CA 1.714 56.606 54.840 0.086 0.000 0.747 40 L CB -0.470 41.691 42.059 0.171 0.000 0.896 40 L HN -0.165 nan 8.230 nan 0.000 0.432 41 E N 0.124 120.376 120.200 0.086 0.000 2.058 41 E HA -0.285 4.067 4.350 0.002 0.000 0.194 41 E C 2.211 178.829 176.600 0.030 0.000 0.997 41 E CA 1.374 57.807 56.400 0.056 0.000 0.801 41 E CB -0.230 29.503 29.700 0.054 0.000 0.746 41 E HN 0.533 nan 8.360 nan 0.000 0.450 42 K N 0.625 121.041 120.400 0.028 0.000 2.032 42 K HA -0.136 4.185 4.320 0.002 0.000 0.209 42 K C 2.399 178.995 176.600 -0.007 0.000 1.048 42 K CA 1.028 57.322 56.287 0.012 0.000 0.927 42 K CB -0.195 32.316 32.500 0.018 0.000 0.712 42 K HN 0.042 nan 8.250 nan 0.000 0.441 43 L N 0.791 122.005 121.223 -0.015 0.000 2.012 43 L HA -0.261 4.080 4.340 0.002 0.000 0.210 43 L C 2.481 179.320 176.870 -0.053 0.000 1.073 43 L CA 1.679 56.486 54.840 -0.055 0.000 0.748 43 L CB -0.395 41.619 42.059 -0.075 0.000 0.891 43 L HN 0.212 nan 8.230 nan 0.000 0.431 44 K N 0.163 120.548 120.400 -0.025 0.000 2.002 44 K HA -0.178 4.143 4.320 0.002 0.000 0.209 44 K C 2.132 178.719 176.600 -0.020 0.000 1.048 44 K CA 1.407 57.684 56.287 -0.018 0.000 0.930 44 K CB -0.147 32.358 32.500 0.008 0.000 0.714 44 K HN 0.235 nan 8.250 nan 0.000 0.438 45 K N 0.874 121.268 120.400 -0.010 0.000 2.103 45 K HA -0.137 4.184 4.320 0.002 0.000 0.207 45 K C 1.307 177.895 176.600 -0.020 0.000 1.048 45 K CA 1.314 57.595 56.287 -0.010 0.000 0.930 45 K CB -0.068 32.431 32.500 -0.001 0.000 0.716 45 K HN 0.158 nan 8.250 nan 0.000 0.444 46 D N -0.149 120.234 120.400 -0.028 0.000 2.378 46 D HA -0.008 4.634 4.640 0.002 0.000 0.227 46 D C 0.920 177.191 176.300 -0.049 0.000 1.012 46 D CA 0.822 54.801 54.000 -0.035 0.000 0.905 46 D CB 0.224 41.001 40.800 -0.038 0.000 0.895 46 D HN 0.424 nan 8.370 nan 0.000 0.532 47 G N 1.565 110.334 108.800 -0.053 0.000 2.160 47 G HA2 -0.314 3.647 3.960 0.002 0.000 0.251 47 G HA3 -0.314 3.647 3.960 0.002 0.000 0.251 47 G C 0.966 175.812 174.900 -0.089 0.000 1.008 47 G CA 0.125 45.186 45.100 -0.066 0.000 0.724 47 G HN 0.250 nan 8.290 nan 0.000 0.514 48 N N -0.486 118.152 118.700 -0.102 0.000 2.424 48 N HA 0.122 4.864 4.740 0.002 0.000 0.178 48 N C 0.847 176.270 175.510 -0.145 0.000 1.060 48 N CA 0.544 53.511 53.050 -0.137 0.000 0.901 48 N CB 0.179 38.555 38.487 -0.185 0.000 0.979 48 N HN 0.523 nan 8.380 nan 0.000 0.451 49 L N 1.185 122.335 121.223 -0.120 0.000 2.295 49 L HA 0.356 4.697 4.340 0.002 0.000 0.281 49 L C 1.500 178.280 176.870 -0.150 0.000 1.018 49 L CA -0.275 54.501 54.840 -0.106 0.000 0.841 49 L CB 1.805 43.830 42.059 -0.056 0.000 1.218 49 L HN -0.088 nan 8.230 nan 0.000 0.424 50 M N 2.544 121.994 119.600 -0.250 0.000 2.108 50 M HA -0.206 4.275 4.480 0.002 0.000 0.257 50 M C 0.425 176.350 176.300 -0.626 0.000 1.071 50 M CA 2.431 57.428 55.300 -0.506 0.000 1.093 50 M CB 0.113 32.256 32.600 -0.762 0.000 1.345 50 M HN 0.486 nan 8.290 nan 0.000 0.403 51 F N 0.273 120.220 119.950 -0.006 0.000 2.708 51 F HA 0.230 4.759 4.527 0.004 0.000 0.300 51 F C 0.069 175.873 175.800 0.007 0.000 1.118 51 F CA -0.826 57.176 58.000 0.003 0.000 1.307 51 F CB -0.086 38.919 39.000 0.008 0.000 0.986 51 F HN 0.126 nan 8.300 nan 0.000 0.522 52 D N 1.305 121.758 120.400 0.089 0.000 2.772 52 D HA -0.215 4.427 4.640 0.002 0.000 0.233 52 D C -0.045 176.308 176.300 0.087 0.000 1.143 52 D CA 0.897 54.936 54.000 0.065 0.000 0.700 52 D CB -1.027 39.814 40.800 0.068 0.000 1.076 52 D HN 0.437 nan 8.370 nan 0.000 0.430 53 Q N -1.348 118.514 119.800 0.104 0.000 2.456 53 Q HA 0.709 5.050 4.340 0.002 0.000 0.284 53 Q C -0.195 175.866 176.000 0.101 0.000 1.061 53 Q CA -1.090 54.782 55.803 0.115 0.000 0.799 53 Q CB 2.922 31.753 28.738 0.154 0.000 1.445 53 Q HN 0.072 nan 8.270 nan 0.000 0.411 54 V N -2.617 117.375 119.914 0.129 0.000 3.046 54 V HA 0.690 4.812 4.120 0.002 0.000 0.316 54 V C -2.677 173.601 176.094 0.306 0.000 1.104 54 V CA -2.837 59.570 62.300 0.179 0.000 1.006 54 V CB 1.075 32.978 31.823 0.134 0.000 1.058 54 V HN 0.572 nan 8.190 nan 0.000 0.440 55 P HA 0.178 nan 4.420 nan 0.000 0.263 55 P C -0.647 176.714 177.300 0.100 0.000 1.175 55 P CA 0.348 63.529 63.100 0.135 0.000 0.761 55 P CB 0.148 31.820 31.700 -0.046 0.000 0.794 56 M N 3.470 123.135 119.600 0.108 0.000 2.324 56 M HA 0.384 4.865 4.480 0.002 0.000 0.288 56 M C -2.083 174.287 176.300 0.117 0.000 1.097 56 M CA -0.838 54.502 55.300 0.066 0.000 0.928 56 M CB 2.270 34.868 32.600 -0.003 0.000 1.648 56 M HN 0.005 nan 8.290 nan 0.000 0.460 57 V N 4.135 124.088 119.914 0.064 0.000 2.531 57 V HA 0.418 4.540 4.120 0.002 0.000 0.301 57 V C -0.442 175.682 176.094 0.052 0.000 1.034 57 V CA -0.758 61.587 62.300 0.074 0.000 0.865 57 V CB 2.097 33.926 31.823 0.010 0.000 0.995 57 V HN 0.793 nan 8.190 nan 0.000 0.424 58 E N 4.863 125.124 120.200 0.102 0.000 2.105 58 E HA 0.583 4.935 4.350 0.002 0.000 0.285 58 E C -0.787 175.835 176.600 0.037 0.000 1.055 58 E CA -0.062 56.372 56.400 0.057 0.000 0.843 58 E CB 1.817 31.581 29.700 0.107 0.000 1.067 58 E HN 0.563 nan 8.360 nan 0.000 0.398 59 I N 2.403 122.973 120.570 -0.001 0.000 2.722 59 I HA 0.091 4.262 4.170 0.002 0.000 0.292 59 I C -1.194 174.916 176.117 -0.011 0.000 1.267 59 I CA -0.509 60.806 61.300 0.026 0.000 1.036 59 I CB 1.674 39.716 38.000 0.070 0.000 1.281 59 I HN 0.376 nan 8.210 nan 0.000 0.423 60 D N 5.741 126.167 120.400 0.044 0.000 2.701 60 D HA -0.195 4.447 4.640 0.002 0.000 0.235 60 D C 0.974 177.269 176.300 -0.008 0.000 1.155 60 D CA 1.787 55.810 54.000 0.040 0.000 0.649 60 D CB -1.141 39.721 40.800 0.104 0.000 1.050 60 D HN 1.249 nan 8.370 nan 0.000 0.425 61 G N -1.544 107.249 108.800 -0.012 0.000 2.184 61 G HA2 -0.361 3.600 3.960 0.002 0.000 0.264 61 G HA3 -0.361 3.600 3.960 0.002 0.000 0.264 61 G C 0.397 175.265 174.900 -0.052 0.000 0.975 61 G CA 0.748 45.833 45.100 -0.025 0.000 0.642 61 G HN 0.462 nan 8.290 nan 0.000 0.536 62 M N -0.508 119.042 119.600 -0.083 0.000 2.528 62 M HA 0.506 4.987 4.480 0.002 0.000 0.318 62 M C 0.271 176.515 176.300 -0.094 0.000 1.195 62 M CA -0.489 54.744 55.300 -0.112 0.000 1.000 62 M CB 1.617 34.101 32.600 -0.194 0.000 1.615 62 M HN -0.043 nan 8.290 nan 0.000 0.469 63 K N 2.374 122.715 120.400 -0.099 0.000 2.533 63 K HA 0.366 4.687 4.320 0.002 0.000 0.207 63 K C -1.444 175.096 176.600 -0.101 0.000 1.052 63 K CA -0.484 55.745 56.287 -0.097 0.000 1.030 63 K CB 0.529 32.962 32.500 -0.112 0.000 1.522 63 K HN 0.354 nan 8.250 nan 0.000 0.543 64 L N 2.235 123.402 121.223 -0.092 0.000 2.278 64 L HA 0.369 4.710 4.340 0.002 0.000 0.287 64 L C -0.297 176.552 176.870 -0.036 0.000 1.072 64 L CA 0.072 54.861 54.840 -0.085 0.000 0.819 64 L CB 0.672 42.654 42.059 -0.129 0.000 1.176 64 L HN 0.522 nan 8.230 nan 0.000 0.435 65 A N 3.934 126.745 122.820 -0.015 0.000 2.261 65 A HA 0.803 5.124 4.320 0.002 0.000 0.323 65 A C -0.769 176.867 177.584 0.086 0.000 1.107 65 A CA -0.390 51.671 52.037 0.040 0.000 0.883 65 A CB 0.766 19.796 19.000 0.050 0.000 1.251 65 A HN 0.661 nan 8.150 nan 0.000 0.502 66 Q N -0.497 119.371 119.800 0.113 0.000 2.476 66 Q HA -0.114 4.227 4.340 0.002 0.000 0.256 66 Q C 0.817 176.849 176.000 0.052 0.000 1.269 66 Q CA 0.827 56.689 55.803 0.099 0.000 0.627 66 Q CB -1.848 26.966 28.738 0.127 0.000 0.751 66 Q HN 1.087 nan 8.270 nan 0.000 0.317 67 T N 2.254 116.825 114.554 0.028 0.000 2.592 67 T HA -0.272 4.079 4.350 0.002 0.000 0.267 67 T C 1.694 176.395 174.700 0.002 0.000 1.060 67 T CA 1.929 64.027 62.100 -0.004 0.000 1.167 67 T CB -0.012 68.840 68.868 -0.027 0.000 0.863 67 T HN 0.438 nan 8.240 nan 0.000 0.431 68 R N 1.302 121.807 120.500 0.010 0.000 2.091 68 R HA 0.036 4.377 4.340 0.002 0.000 0.238 68 R C 2.790 179.122 176.300 0.054 0.000 1.136 68 R CA 1.428 57.540 56.100 0.020 0.000 0.959 68 R CB -0.990 29.325 30.300 0.026 0.000 0.856 68 R HN 0.495 nan 8.270 nan 0.000 0.437 69 A N 1.311 124.170 122.820 0.065 0.000 1.930 69 A HA -0.080 4.241 4.320 0.002 0.000 0.217 69 A C 2.294 179.939 177.584 0.101 0.000 1.175 69 A CA 0.969 53.059 52.037 0.088 0.000 0.627 69 A CB -0.395 18.651 19.000 0.078 0.000 0.815 69 A HN 0.165 nan 8.150 nan 0.000 0.443 70 I N -0.390 120.221 120.570 0.069 0.000 2.163 70 I HA -0.253 3.919 4.170 0.002 0.000 0.240 70 I C 2.401 178.583 176.117 0.109 0.000 1.081 70 I CA 1.131 62.476 61.300 0.075 0.000 1.353 70 I CB -0.424 37.592 38.000 0.026 0.000 1.054 70 I HN 0.272 nan 8.210 nan 0.000 0.407 71 L N 0.634 121.893 121.223 0.060 0.000 2.012 71 L HA -0.260 4.081 4.340 0.002 0.000 0.210 71 L C 2.353 179.232 176.870 0.016 0.000 1.073 71 L CA 1.455 56.319 54.840 0.039 0.000 0.748 71 L CB -0.804 41.258 42.059 0.004 0.000 0.891 71 L HN 0.349 nan 8.230 nan 0.000 0.431 72 N N -0.844 117.891 118.700 0.058 0.000 2.142 72 N HA -0.225 4.516 4.740 0.002 0.000 0.186 72 N C 1.691 177.310 175.510 0.183 0.000 1.023 72 N CA 1.199 54.319 53.050 0.117 0.000 0.852 72 N CB -0.495 38.145 38.487 0.254 0.000 0.998 72 N HN 0.316 nan 8.380 nan 0.000 0.424 73 Y N 1.432 121.776 120.300 0.073 0.000 2.145 73 Y HA -0.031 4.521 4.550 0.002 0.000 0.286 73 Y C 2.156 178.079 175.900 0.038 0.000 1.145 73 Y CA 1.342 59.475 58.100 0.055 0.000 1.148 73 Y CB -0.356 38.123 38.460 0.032 0.000 0.981 73 Y HN -0.039 nan 8.280 nan 0.000 0.507 74 I N -0.113 120.540 120.570 0.138 0.000 2.226 74 I HA -0.329 3.842 4.170 0.002 0.000 0.245 74 I C 2.631 178.787 176.117 0.065 0.000 1.100 74 I CA 1.193 62.567 61.300 0.123 0.000 1.374 74 I CB -0.720 37.394 38.000 0.191 0.000 1.057 74 I HN 0.332 nan 8.210 nan 0.000 0.413 75 A N 0.276 123.094 122.820 -0.002 0.000 1.902 75 A HA -0.204 4.117 4.320 0.002 0.000 0.217 75 A C 2.381 179.987 177.584 0.038 0.000 1.181 75 A CA 2.474 54.478 52.037 -0.055 0.000 0.623 75 A CB -1.028 17.746 19.000 -0.376 0.000 0.818 75 A HN 0.380 nan 8.150 nan 0.000 0.443 76 T N -0.562 114.030 114.554 0.063 0.000 2.737 76 T HA -0.108 4.243 4.350 0.002 0.000 0.265 76 T C 1.992 176.584 174.700 -0.181 0.000 1.038 76 T CA 1.542 63.655 62.100 0.020 0.000 1.144 76 T CB -0.174 68.686 68.868 -0.014 0.000 0.866 76 T HN 0.596 nan 8.240 nan 0.000 0.434 77 K N 0.278 120.435 120.400 -0.405 0.000 2.044 77 K HA -0.138 4.184 4.320 0.002 0.000 0.210 77 K C 0.660 176.895 176.600 -0.609 0.000 1.049 77 K CA 1.496 57.404 56.287 -0.631 0.000 0.927 77 K CB -0.156 31.772 32.500 -0.953 0.000 0.713 77 K HN 0.398 nan 8.250 nan 0.000 0.443 78 Y N 1.598 121.841 120.300 -0.095 0.000 2.746 78 Y HA 0.144 4.695 4.550 0.002 0.000 0.312 78 Y C -0.527 175.343 175.900 -0.050 0.000 1.117 78 Y CA -0.595 57.468 58.100 -0.062 0.000 1.324 78 Y CB 0.057 38.485 38.460 -0.054 0.000 1.173 78 Y HN 0.137 nan 8.280 nan 0.000 0.529 79 D N 0.620 121.036 120.400 0.026 0.000 2.701 79 D HA -0.233 4.409 4.640 0.002 0.000 0.235 79 D C 0.258 176.579 176.300 0.035 0.000 1.155 79 D CA 0.848 54.863 54.000 0.026 0.000 0.649 79 D CB -0.967 39.838 40.800 0.008 0.000 1.050 79 D HN 0.490 nan 8.370 nan 0.000 0.425 80 L N -0.601 120.652 121.223 0.050 0.000 3.066 80 L HA 0.076 4.417 4.340 0.002 0.000 0.265 80 L C 0.604 177.498 176.870 0.040 0.000 1.232 80 L CA -0.224 54.621 54.840 0.009 0.000 1.031 80 L CB 0.294 42.337 42.059 -0.025 0.000 1.379 80 L HN 0.025 nan 8.230 nan 0.000 0.563 81 Y N 1.056 121.337 120.300 -0.033 0.000 2.734 81 Y HA 0.485 5.036 4.550 0.002 0.000 0.278 81 Y C 1.037 176.918 175.900 -0.032 0.000 1.108 81 Y CA -0.625 57.459 58.100 -0.026 0.000 1.211 81 Y CB -0.020 38.425 38.460 -0.025 0.000 1.182 81 Y HN 0.214 nan 8.280 nan 0.000 0.547 82 G N 1.576 110.463 108.800 0.145 0.000 2.796 82 G HA2 -0.332 3.629 3.960 0.002 0.000 0.226 82 G HA3 -0.332 3.629 3.960 0.002 0.000 0.226 82 G C 0.708 175.612 174.900 0.007 0.000 1.381 82 G CA 0.083 45.216 45.100 0.055 0.000 0.867 82 G HN 0.501 nan 8.290 nan 0.000 0.552 83 K N -0.464 119.927 120.400 -0.016 0.000 2.360 83 K HA 0.449 4.771 4.320 0.002 0.000 0.196 83 K C 0.447 177.019 176.600 -0.047 0.000 1.049 83 K CA 1.115 57.384 56.287 -0.029 0.000 1.049 83 K CB 0.471 32.957 32.500 -0.022 0.000 0.881 83 K HN 0.931 nan 8.250 nan 0.000 0.542 84 D N -1.525 118.840 120.400 -0.059 0.000 2.779 84 D HA 0.043 4.685 4.640 0.002 0.000 0.331 84 D C 0.546 176.791 176.300 -0.092 0.000 1.331 84 D CA -0.848 53.109 54.000 -0.072 0.000 0.866 84 D CB 0.220 40.990 40.800 -0.049 0.000 1.409 84 D HN -0.125 nan 8.370 nan 0.000 0.486 85 M N -0.183 119.365 119.600 -0.086 0.000 2.082 85 M HA -0.180 4.301 4.480 0.002 0.000 0.258 85 M C 1.550 177.807 176.300 -0.072 0.000 1.069 85 M CA 1.814 57.062 55.300 -0.087 0.000 1.102 85 M CB -0.121 32.441 32.600 -0.063 0.000 1.336 85 M HN 0.402 nan 8.290 nan 0.000 0.404 86 K N -0.465 119.903 120.400 -0.053 0.000 2.062 86 K HA -0.138 4.183 4.320 0.002 0.000 0.205 86 K C 1.778 178.349 176.600 -0.048 0.000 1.051 86 K CA 1.399 57.661 56.287 -0.042 0.000 0.941 86 K CB -0.161 32.323 32.500 -0.027 0.000 0.719 86 K HN 0.496 nan 8.250 nan 0.000 0.440 87 E N 0.529 120.703 120.200 -0.044 0.000 2.110 87 E HA -0.163 4.188 4.350 0.002 0.000 0.193 87 E C 2.064 178.639 176.600 -0.043 0.000 0.988 87 E CA 0.881 57.259 56.400 -0.037 0.000 0.804 87 E CB 0.008 29.697 29.700 -0.017 0.000 0.745 87 E HN 0.215 nan 8.360 nan 0.000 0.458 88 R N 0.345 120.805 120.500 -0.066 0.000 2.152 88 R HA -0.073 4.268 4.340 0.002 0.000 0.232 88 R C 2.304 178.587 176.300 -0.028 0.000 1.117 88 R CA 0.874 56.934 56.100 -0.067 0.000 0.981 88 R CB -0.193 29.930 30.300 -0.295 0.000 0.870 88 R HN 0.094 nan 8.270 nan 0.000 0.451 89 A N 1.231 124.015 122.820 -0.060 0.000 1.898 89 A HA -0.111 4.210 4.320 0.002 0.000 0.216 89 A C 2.144 179.664 177.584 -0.105 0.000 1.181 89 A CA 1.038 53.042 52.037 -0.055 0.000 0.620 89 A CB -0.414 18.556 19.000 -0.050 0.000 0.819 89 A HN 0.158 nan 8.150 nan 0.000 0.442 90 L N -0.747 120.366 121.223 -0.182 0.000 2.056 90 L HA -0.139 4.203 4.340 0.002 0.000 0.207 90 L C 2.507 179.015 176.870 -0.604 0.000 1.078 90 L CA 1.133 55.700 54.840 -0.457 0.000 0.749 90 L CB -0.560 41.240 42.059 -0.431 0.000 0.901 90 L HN 0.352 nan 8.230 nan 0.000 0.433 91 I N 0.086 120.509 120.570 -0.245 0.000 2.163 91 I HA -0.328 3.844 4.170 0.002 0.000 0.243 91 I C 2.168 178.316 176.117 0.052 0.000 1.085 91 I CA 1.393 62.661 61.300 -0.052 0.000 1.347 91 I CB -0.354 37.731 38.000 0.142 0.000 1.044 91 I HN 0.289 nan 8.210 nan 0.000 0.408 92 D N 0.266 120.721 120.400 0.091 0.000 2.117 92 D HA -0.213 4.428 4.640 0.002 0.000 0.198 92 D C 2.070 178.430 176.300 0.100 0.000 0.982 92 D CA 1.271 55.346 54.000 0.126 0.000 0.828 92 D CB -0.257 40.619 40.800 0.127 0.000 0.967 92 D HN 0.339 nan 8.370 nan 0.000 0.464 93 M N -0.263 119.362 119.600 0.042 0.000 2.086 93 M HA -0.237 4.244 4.480 0.002 0.000 0.261 93 M C 1.845 178.310 176.300 0.275 0.000 1.067 93 M CA 1.411 56.775 55.300 0.106 0.000 1.116 93 M CB -0.088 32.549 32.600 0.061 0.000 1.348 93 M HN -0.071 nan 8.290 nan 0.000 0.407 94 Y N 0.492 120.898 120.300 0.176 0.000 2.145 94 Y HA -0.128 4.423 4.550 0.002 0.000 0.286 94 Y C 2.858 178.952 175.900 0.322 0.000 1.145 94 Y CA 1.412 59.703 58.100 0.319 0.000 1.148 94 Y CB -1.509 37.184 38.460 0.388 0.000 0.981 94 Y HN 0.359 nan 8.280 nan 0.000 0.507 95 S N -0.116 115.802 115.700 0.363 0.000 2.382 95 S HA -0.150 4.322 4.470 0.002 0.000 0.228 95 S C 1.859 176.533 174.600 0.123 0.000 1.027 95 S CA 1.181 59.511 58.200 0.216 0.000 0.991 95 S CB -0.107 63.203 63.200 0.182 0.000 0.823 95 S HN 0.415 nan 8.310 nan 0.000 0.469 96 E N 1.040 121.327 120.200 0.145 0.000 2.106 96 E HA -0.039 4.312 4.350 0.002 0.000 0.192 96 E C 2.353 179.035 176.600 0.137 0.000 0.984 96 E CA 0.985 57.446 56.400 0.102 0.000 0.806 96 E CB -0.791 28.968 29.700 0.099 0.000 0.750 96 E HN 0.544 nan 8.360 nan 0.000 0.458 97 G N 1.175 110.122 108.800 0.245 0.000 2.418 97 G HA2 -0.223 3.739 3.960 0.002 0.000 0.217 97 G HA3 -0.223 3.739 3.960 0.002 0.000 0.217 97 G C 1.764 176.783 174.900 0.199 0.000 1.158 97 G CA 0.556 45.860 45.100 0.340 0.000 0.771 97 G HN 0.201 nan 8.290 nan 0.000 0.545 98 I N 0.375 121.052 120.570 0.179 0.000 2.315 98 I HA -0.101 4.071 4.170 0.002 0.000 0.248 98 I C 2.638 178.689 176.117 -0.111 0.000 1.117 98 I CA 0.591 61.865 61.300 -0.043 0.000 1.404 98 I CB -0.091 37.845 38.000 -0.107 0.000 1.071 98 I HN 0.129 nan 8.210 nan 0.000 0.419 99 L N -0.034 121.145 121.223 -0.074 0.000 2.093 99 L HA -0.213 4.128 4.340 0.002 0.000 0.208 99 L C 2.079 178.892 176.870 -0.097 0.000 1.085 99 L CA 1.125 55.910 54.840 -0.091 0.000 0.755 99 L CB -0.709 41.304 42.059 -0.076 0.000 0.904 99 L HN 0.239 nan 8.230 nan 0.000 0.435 100 D N 0.141 120.489 120.400 -0.086 0.000 2.097 100 D HA -0.181 4.460 4.640 0.002 0.000 0.195 100 D C 2.036 178.177 176.300 -0.266 0.000 0.989 100 D CA 1.029 54.966 54.000 -0.104 0.000 0.827 100 D CB -0.203 40.605 40.800 0.013 0.000 0.966 100 D HN 0.102 nan 8.370 nan 0.000 0.456 101 L N 0.832 121.748 121.223 -0.511 0.000 2.012 101 L HA -0.152 4.189 4.340 0.002 0.000 0.210 101 L C 2.101 178.795 176.870 -0.294 0.000 1.073 101 L CA 1.836 56.301 54.840 -0.625 0.000 0.748 101 L CB -1.057 40.574 42.059 -0.714 0.000 0.891 101 L HN -0.035 nan 8.230 nan 0.000 0.431 102 T N -0.595 113.844 114.554 -0.191 0.000 2.720 102 T HA -0.198 4.153 4.350 0.002 0.000 0.268 102 T C 1.747 176.373 174.700 -0.124 0.000 1.037 102 T CA 1.839 63.881 62.100 -0.096 0.000 1.144 102 T CB -0.221 68.629 68.868 -0.029 0.000 0.864 102 T HN 0.475 nan 8.240 nan 0.000 0.444 103 E N 0.432 120.560 120.200 -0.121 0.000 2.072 103 E HA -0.021 4.330 4.350 0.002 0.000 0.190 103 E C 2.182 178.711 176.600 -0.118 0.000 0.982 103 E CA 0.686 57.025 56.400 -0.102 0.000 0.803 103 E CB -0.200 29.457 29.700 -0.071 0.000 0.755 103 E HN 0.415 nan 8.360 nan 0.000 0.453 104 M N 0.635 120.156 119.600 -0.132 0.000 2.082 104 M HA -0.225 4.257 4.480 0.002 0.000 0.258 104 M C 2.016 178.202 176.300 -0.190 0.000 1.069 104 M CA 1.666 56.893 55.300 -0.122 0.000 1.102 104 M CB -0.029 32.509 32.600 -0.104 0.000 1.336 104 M HN 0.104 nan 8.290 nan 0.000 0.404 105 I N -0.746 119.658 120.570 -0.277 0.000 2.233 105 I HA -0.136 4.035 4.170 0.002 0.000 0.243 105 I C 2.503 178.421 176.117 -0.331 0.000 1.093 105 I CA 1.261 62.286 61.300 -0.459 0.000 1.380 105 I CB -0.948 36.731 38.000 -0.535 0.000 1.067 105 I HN 0.437 nan 8.210 nan 0.000 0.413 106 G N 0.035 108.696 108.800 -0.233 0.000 2.448 106 G HA2 -0.190 3.772 3.960 0.002 0.000 0.219 106 G HA3 -0.190 3.772 3.960 0.002 0.000 0.219 106 G C 1.513 176.334 174.900 -0.132 0.000 1.127 106 G CA 0.295 45.285 45.100 -0.184 0.000 0.766 106 G HN 0.286 nan 8.290 nan 0.000 0.552 107 Q N -0.058 119.673 119.800 -0.115 0.000 2.472 107 Q HA 0.200 4.541 4.340 0.002 0.000 0.208 107 Q C 2.558 178.519 176.000 -0.065 0.000 0.958 107 Q CA 0.080 55.836 55.803 -0.078 0.000 0.932 107 Q CB -0.030 28.672 28.738 -0.061 0.000 1.007 107 Q HN 0.505 nan 8.270 nan 0.000 0.508 108 L N 0.394 121.567 121.223 -0.083 0.000 2.079 108 L HA -0.169 4.172 4.340 0.002 0.000 0.210 108 L C 2.319 179.174 176.870 -0.024 0.000 1.081 108 L CA 1.226 56.039 54.840 -0.046 0.000 0.752 108 L CB -0.876 41.153 42.059 -0.050 0.000 0.896 108 L HN 0.130 nan 8.230 nan 0.000 0.433 109 V N -2.357 117.536 119.914 -0.037 0.000 2.867 109 V HA -0.110 4.011 4.120 0.002 0.000 0.260 109 V C 1.310 177.390 176.094 -0.023 0.000 1.099 109 V CA 0.860 63.146 62.300 -0.024 0.000 1.122 109 V CB -0.806 30.996 31.823 -0.034 0.000 0.708 109 V HN 0.187 nan 8.190 nan 0.000 0.490 113 P HA -0.213 nan 4.420 nan 0.000 0.217 113 P C 0.952 178.259 177.300 0.012 0.000 1.151 113 P CA 1.517 64.623 63.100 0.010 0.000 0.849 113 P CB 0.133 31.838 31.700 0.008 0.000 0.787 114 D N -0.909 119.497 120.400 0.010 0.000 2.312 114 D HA -0.167 4.474 4.640 0.002 0.000 0.211 114 D C 1.480 177.788 176.300 0.013 0.000 0.964 114 D CA 1.020 55.026 54.000 0.011 0.000 0.877 114 D CB -0.455 40.350 40.800 0.009 0.000 0.924 114 D HN 0.309 nan 8.370 nan 0.000 0.515 115 Q N -0.481 119.327 119.800 0.014 0.000 2.352 115 Q HA 0.150 4.492 4.340 0.002 0.000 0.212 115 Q C 2.022 178.036 176.000 0.023 0.000 0.888 115 Q CA -0.303 55.510 55.803 0.017 0.000 0.934 115 Q CB 0.499 29.245 28.738 0.014 0.000 1.093 115 Q HN 0.082 nan 8.270 nan 0.000 0.523 116 R N 1.749 122.263 120.500 0.024 0.000 2.096 116 R HA -0.212 4.130 4.340 0.002 0.000 0.240 116 R C 1.593 177.920 176.300 0.045 0.000 1.139 116 R CA 1.999 58.118 56.100 0.033 0.000 0.952 116 R CB 0.114 30.432 30.300 0.030 0.000 0.854 116 R HN 0.258 nan 8.270 nan 0.000 0.436 117 E N -0.355 119.869 120.200 0.039 0.000 2.051 117 E HA -0.204 4.147 4.350 0.002 0.000 0.192 117 E C 2.050 178.680 176.600 0.049 0.000 0.991 117 E CA 1.266 57.692 56.400 0.044 0.000 0.799 117 E CB -0.254 29.464 29.700 0.031 0.000 0.748 117 E HN 0.498 nan 8.360 nan 0.000 0.449 118 A N 1.536 124.380 122.820 0.040 0.000 1.883 118 A HA -0.240 4.082 4.320 0.002 0.000 0.217 118 A C 2.041 179.656 177.584 0.053 0.000 1.186 118 A CA 1.726 53.788 52.037 0.041 0.000 0.624 118 A CB -0.332 18.686 19.000 0.031 0.000 0.822 118 A HN -0.018 nan 8.150 nan 0.000 0.444 119 K N -0.500 119.930 120.400 0.050 0.000 2.103 119 K HA -0.071 4.250 4.320 0.002 0.000 0.207 119 K C 2.070 178.722 176.600 0.087 0.000 1.048 119 K CA 1.958 58.277 56.287 0.054 0.000 0.930 119 K CB -0.736 31.785 32.500 0.036 0.000 0.716 119 K HN 0.517 nan 8.250 nan 0.000 0.444 120 T N 0.229 114.850 114.554 0.113 0.000 2.777 120 T HA -0.107 4.244 4.350 0.002 0.000 0.266 120 T C 1.843 176.666 174.700 0.206 0.000 1.040 120 T CA 1.295 63.518 62.100 0.205 0.000 1.141 120 T CB -0.336 68.650 68.868 0.198 0.000 0.868 120 T HN 0.314 nan 8.240 nan 0.000 0.444 121 A N 1.379 124.271 122.820 0.120 0.000 1.877 121 A HA -0.027 4.295 4.320 0.002 0.000 0.216 121 A C 2.239 179.888 177.584 0.108 0.000 1.186 121 A CA 1.323 53.416 52.037 0.093 0.000 0.620 121 A CB -0.861 18.174 19.000 0.059 0.000 0.822 121 A HN 0.402 nan 8.150 nan 0.000 0.443 122 L N -0.203 121.080 121.223 0.100 0.000 2.046 122 L HA -0.087 4.255 4.340 0.002 0.000 0.208 122 L C 2.681 179.630 176.870 0.131 0.000 1.077 122 L CA 2.258 57.155 54.840 0.095 0.000 0.747 122 L CB -0.790 41.313 42.059 0.073 0.000 0.896 122 L HN 0.350 nan 8.230 nan 0.000 0.432 123 A N -0.716 122.198 122.820 0.156 0.000 1.902 123 A HA -0.219 4.103 4.320 0.002 0.000 0.217 123 A C 2.312 180.077 177.584 0.303 0.000 1.181 123 A CA 1.897 54.042 52.037 0.180 0.000 0.623 123 A CB -0.497 18.560 19.000 0.095 0.000 0.818 123 A HN 0.515 nan 8.150 nan 0.000 0.443 124 K N -0.644 119.970 120.400 0.357 0.000 2.097 124 K HA -0.173 4.148 4.320 0.002 0.000 0.205 124 K C 1.792 178.510 176.600 0.197 0.000 1.050 124 K CA 1.546 58.011 56.287 0.298 0.000 0.938 124 K CB -0.243 32.322 32.500 0.108 0.000 0.718 124 K HN 0.647 nan 8.250 nan 0.000 0.442 125 D N 0.638 121.129 120.400 0.152 0.000 2.097 125 D HA -0.147 4.494 4.640 0.002 0.000 0.195 125 D C 2.017 178.394 176.300 0.128 0.000 0.989 125 D CA 1.047 55.117 54.000 0.115 0.000 0.827 125 D CB 0.304 41.154 40.800 0.084 0.000 0.966 125 D HN -0.059 nan 8.370 nan 0.000 0.456 126 R N -0.026 120.566 120.500 0.154 0.000 2.081 126 R HA -0.050 4.292 4.340 0.002 0.000 0.235 126 R C 2.406 178.870 176.300 0.272 0.000 1.131 126 R CA 1.302 57.509 56.100 0.178 0.000 0.960 126 R CB -1.366 29.092 30.300 0.263 0.000 0.856 126 R HN 0.313 nan 8.270 nan 0.000 0.436 127 T N 1.984 116.714 114.554 0.292 0.000 2.708 127 T HA -0.150 4.201 4.350 0.002 0.000 0.266 127 T C 1.763 176.584 174.700 0.202 0.000 1.037 127 T CA 2.042 64.313 62.100 0.284 0.000 1.146 127 T CB -0.056 68.975 68.868 0.270 0.000 0.865 127 T HN 0.467 nan 8.240 nan 0.000 0.435 128 K N 0.426 120.947 120.400 0.202 0.000 2.305 128 K HA 0.134 4.455 4.320 0.002 0.000 0.199 128 K C 1.594 178.331 176.600 0.227 0.000 1.047 128 K CA 0.827 57.261 56.287 0.245 0.000 0.976 128 K CB 0.120 32.766 32.500 0.244 0.000 0.765 128 K HN 0.138 nan 8.250 nan 0.000 0.474 129 N N 0.512 119.291 118.700 0.132 0.000 2.348 129 N HA 0.021 4.762 4.740 0.002 0.000 0.183 129 N C 1.375 176.883 175.510 -0.003 0.000 1.094 129 N CA 0.376 53.474 53.050 0.079 0.000 0.885 129 N CB 0.630 39.149 38.487 0.053 0.000 1.065 129 N HN 0.306 nan 8.380 nan 0.000 0.472 130 R N -0.637 119.828 120.500 -0.058 0.000 2.107 130 R HA 0.135 4.476 4.340 0.002 0.000 0.195 130 R C 1.388 177.489 176.300 -0.331 0.000 1.214 130 R CA 0.262 56.214 56.100 -0.248 0.000 1.129 130 R CB -0.163 29.894 30.300 -0.404 0.000 1.045 130 R HN -0.076 nan 8.270 nan 0.000 0.489 131 Y N 1.242 121.520 120.300 -0.038 0.000 2.206 131 Y HA 0.003 4.554 4.550 0.001 0.000 0.292 131 Y C 2.172 178.028 175.900 -0.074 0.000 1.123 131 Y CA 1.155 59.236 58.100 -0.031 0.000 1.142 131 Y CB -0.283 38.217 38.460 0.068 0.000 1.006 131 Y HN 0.011 nan 8.280 nan 0.000 0.518 132 L N -0.329 120.854 121.223 -0.066 0.000 2.046 132 L HA -0.146 4.196 4.340 0.002 0.000 0.208 132 L C -0.559 175.943 176.870 -0.613 0.000 1.077 132 L CA 1.234 55.771 54.840 -0.505 0.000 0.747 132 L CB -1.708 39.695 42.059 -1.094 0.000 0.896 132 L HN 0.188 nan 8.230 nan 0.000 0.432 133 P HA -0.144 nan 4.420 nan 0.000 0.217 133 P C 1.509 178.715 177.300 -0.156 0.000 1.150 133 P CA 1.643 64.707 63.100 -0.060 0.000 0.832 133 P CB 0.009 31.750 31.700 0.068 0.000 0.787 134 A N -1.319 121.347 122.820 -0.256 0.000 1.908 134 A HA -0.200 4.122 4.320 0.002 0.000 0.218 134 A C 1.895 179.146 177.584 -0.555 0.000 1.181 134 A CA 1.630 53.417 52.037 -0.418 0.000 0.627 134 A CB -1.779 16.885 19.000 -0.559 0.000 0.818 134 A HN 0.092 nan 8.150 nan 0.000 0.445 135 F N -0.526 119.256 119.950 -0.280 0.000 2.234 135 F HA 0.028 4.556 4.527 0.002 0.000 0.296 135 F C 2.285 177.898 175.800 -0.310 0.000 1.089 135 F CA 1.325 59.113 58.000 -0.353 0.000 1.343 135 F CB -0.431 38.352 39.000 -0.361 0.000 1.040 135 F HN 0.309 nan 8.300 nan 0.000 0.498 136 E N 1.054 121.195 120.200 -0.099 0.000 2.077 136 E HA -0.236 4.115 4.350 0.002 0.000 0.193 136 E C 2.172 178.728 176.600 -0.074 0.000 0.989 136 E CA 1.563 57.942 56.400 -0.035 0.000 0.800 136 E CB -0.200 29.575 29.700 0.125 0.000 0.746 136 E HN 0.276 nan 8.360 nan 0.000 0.452 137 K N -0.331 120.002 120.400 -0.113 0.000 2.057 137 K HA -0.127 4.194 4.320 0.002 0.000 0.207 137 K C 1.992 178.477 176.600 -0.193 0.000 1.049 137 K CA 1.483 57.692 56.287 -0.130 0.000 0.931 137 K CB -0.134 32.283 32.500 -0.139 0.000 0.714 137 K HN 0.075 nan 8.250 nan 0.000 0.440 138 V N 2.023 121.778 119.914 -0.265 0.000 2.231 138 V HA -0.306 3.815 4.120 0.002 0.000 0.248 138 V C 2.388 178.201 176.094 -0.469 0.000 1.054 138 V CA 1.960 64.070 62.300 -0.317 0.000 1.015 138 V CB -0.466 31.126 31.823 -0.384 0.000 0.638 138 V HN 0.350 nan 8.190 nan 0.000 0.444 139 L N -0.382 120.637 121.223 -0.340 0.000 2.043 139 L HA -0.265 4.076 4.340 0.002 0.000 0.212 139 L C 2.607 179.325 176.870 -0.252 0.000 1.075 139 L CA 2.116 56.782 54.840 -0.290 0.000 0.752 139 L CB -0.692 41.310 42.059 -0.095 0.000 0.891 139 L HN 0.338 nan 8.230 nan 0.000 0.432 140 K N 0.197 120.496 120.400 -0.168 0.000 2.057 140 K HA -0.177 4.144 4.320 0.002 0.000 0.206 140 K C 2.421 178.959 176.600 -0.103 0.000 1.050 140 K CA 1.524 57.756 56.287 -0.091 0.000 0.935 140 K CB -0.032 32.436 32.500 -0.054 0.000 0.715 140 K HN 0.346 nan 8.250 nan 0.000 0.439 141 S N 0.614 116.214 115.700 -0.167 0.000 2.387 141 S HA -0.213 4.259 4.470 0.002 0.000 0.230 141 S C 1.637 176.224 174.600 -0.021 0.000 1.035 141 S CA 1.738 59.876 58.200 -0.104 0.000 1.014 141 S CB -0.546 62.587 63.200 -0.112 0.000 0.836 141 S HN 0.696 nan 8.310 nan 0.000 0.466 142 H N -2.018 117.072 119.070 0.034 0.000 3.058 142 H HA 0.534 5.092 4.556 0.002 0.000 0.266 142 H C 1.416 176.769 175.328 0.041 0.000 1.135 142 H CA -0.392 55.682 56.048 0.043 0.000 1.174 142 H CB -0.548 29.250 29.762 0.061 0.000 1.581 142 H HN 0.423 nan 8.280 nan 0.000 0.553 143 G N 0.740 109.701 108.800 0.269 0.000 2.200 143 G HA2 -0.370 3.592 3.960 0.002 0.000 0.267 143 G HA3 -0.370 3.592 3.960 0.002 0.000 0.267 143 G C 0.083 175.128 174.900 0.241 0.000 0.993 143 G CA 0.772 45.993 45.100 0.202 0.000 0.701 143 G HN 0.626 nan 8.290 nan 0.000 0.524 144 Q N -0.629 119.430 119.800 0.431 0.000 2.256 144 Q HA 0.383 4.724 4.340 0.002 0.000 0.232 144 Q C 0.715 176.787 176.000 0.120 0.000 0.965 144 Q CA -0.538 55.336 55.803 0.117 0.000 0.908 144 Q CB 0.640 29.260 28.738 -0.196 0.000 1.209 144 Q HN 0.132 nan 8.270 nan 0.000 0.489 145 D N -0.277 120.101 120.400 -0.037 0.000 2.219 145 D HA -0.063 4.578 4.640 0.002 0.000 0.205 145 D C -0.289 175.823 176.300 -0.314 0.000 0.970 145 D CA 1.402 55.259 54.000 -0.238 0.000 0.851 145 D CB 0.200 40.683 40.800 -0.530 0.000 0.943 145 D HN 0.306 nan 8.370 nan 0.000 0.488 146 Y N -0.601 119.811 120.300 0.187 0.000 2.549 146 Y HA 0.311 4.862 4.550 0.002 0.000 0.339 146 Y C 1.394 177.457 175.900 0.271 0.000 1.053 146 Y CA -0.862 57.383 58.100 0.241 0.000 1.105 146 Y CB 1.172 39.711 38.460 0.131 0.000 1.258 146 Y HN -0.355 nan 8.280 nan 0.000 0.478 147 L N 0.503 122.011 121.223 0.475 0.000 2.046 147 L HA -0.037 4.305 4.340 0.002 0.000 0.208 147 L C -0.252 176.923 176.870 0.507 0.000 1.077 147 L CA 1.103 56.207 54.840 0.440 0.000 0.747 147 L CB -0.175 42.106 42.059 0.370 0.000 0.896 147 L HN 0.311 nan 8.230 nan 0.000 0.432 148 V N -1.383 118.734 119.914 0.338 0.000 2.760 148 V HA 0.535 4.657 4.120 0.002 0.000 0.309 148 V C 0.608 176.764 176.094 0.102 0.000 1.077 148 V CA -0.252 62.176 62.300 0.213 0.000 0.910 148 V CB 1.407 33.320 31.823 0.151 0.000 1.008 148 V HN 0.359 nan 8.190 nan 0.000 0.424 149 G N 3.414 112.241 108.800 0.045 0.000 2.168 149 G HA2 -0.356 3.606 3.960 0.002 0.000 0.257 149 G HA3 -0.356 3.606 3.960 0.002 0.000 0.257 149 G C 0.577 175.483 174.900 0.011 0.000 0.997 149 G CA 0.861 45.970 45.100 0.015 0.000 0.708 149 G HN 1.375 nan 8.290 nan 0.000 0.520 150 N N -1.696 117.011 118.700 0.012 0.000 2.708 150 N HA -0.312 4.430 4.740 0.002 0.000 0.249 150 N C 0.429 176.032 175.510 0.156 0.000 1.097 150 N CA 1.701 54.795 53.050 0.073 0.000 0.710 150 N CB -0.269 38.227 38.487 0.015 0.000 1.032 150 N HN 1.176 nan 8.380 nan 0.000 0.551 151 R N -1.330 119.202 120.500 0.054 0.000 2.716 151 R HA 0.495 4.837 4.340 0.002 0.000 0.271 151 R C -1.017 174.859 176.300 -0.705 0.000 1.028 151 R CA -1.010 54.922 56.100 -0.280 0.000 0.883 151 R CB 0.510 30.712 30.300 -0.163 0.000 1.250 151 R HN 0.009 nan 8.270 nan 0.000 0.465 152 L N 1.610 122.140 121.223 -1.156 0.000 2.455 152 L HA 0.370 4.711 4.340 0.002 0.000 0.272 152 L C -0.438 176.250 176.870 -0.304 0.000 1.174 152 L CA 1.183 55.526 54.840 -0.828 0.000 0.869 152 L CB 0.726 42.425 42.059 -0.600 0.000 1.130 152 L HN 0.952 nan 8.230 nan 0.000 0.474 153 T N 1.223 115.690 114.554 -0.145 0.000 2.831 153 T HA 0.421 4.772 4.350 0.002 0.000 0.287 153 T C 1.030 175.662 174.700 -0.114 0.000 1.070 153 T CA -0.351 61.702 62.100 -0.079 0.000 1.010 153 T CB 1.047 69.912 68.868 -0.004 0.000 1.264 153 T HN 0.710 nan 8.240 nan 0.000 0.532 154 R N 0.186 120.583 120.500 -0.172 0.000 2.139 154 R HA -0.052 4.289 4.340 0.002 0.000 0.243 154 R C 1.924 177.872 176.300 -0.586 0.000 1.145 154 R CA 1.433 57.303 56.100 -0.383 0.000 0.976 154 R CB -1.205 28.857 30.300 -0.397 0.000 0.866 154 R HN 0.364 nan 8.270 nan 0.000 0.449 155 V N 2.116 121.892 119.914 -0.230 0.000 2.667 155 V HA -0.162 3.960 4.120 0.002 0.000 0.252 155 V C 1.341 177.440 176.094 0.008 0.000 1.065 155 V CA 1.839 64.109 62.300 -0.050 0.000 1.083 155 V CB -0.229 31.710 31.823 0.194 0.000 0.692 155 V HN 0.347 nan 8.190 nan 0.000 0.468 156 D N 0.226 120.674 120.400 0.079 0.000 2.117 156 D HA -0.134 4.507 4.640 0.002 0.000 0.197 156 D C 2.118 178.489 176.300 0.119 0.000 0.987 156 D CA 1.456 55.628 54.000 0.288 0.000 0.829 156 D CB -0.010 40.993 40.800 0.337 0.000 0.961 156 D HN 0.387 nan 8.370 nan 0.000 0.460 157 I N 1.259 121.774 120.570 -0.092 0.000 2.252 157 I HA -0.195 3.976 4.170 0.002 0.000 0.245 157 I C 2.264 178.243 176.117 -0.229 0.000 1.102 157 I CA 1.198 62.390 61.300 -0.180 0.000 1.385 157 I CB -1.370 36.532 38.000 -0.163 0.000 1.064 157 I HN 0.088 nan 8.210 nan 0.000 0.414 158 H N 0.337 119.325 119.070 -0.137 0.000 2.352 158 H HA -0.138 4.420 4.556 0.003 0.000 0.299 158 H C 2.156 177.326 175.328 -0.264 0.000 1.097 158 H CA 1.204 57.137 56.048 -0.191 0.000 1.311 158 H CB -0.609 29.082 29.762 -0.117 0.000 1.377 158 H HN 0.188 nan 8.280 nan 0.000 0.504 159 L N 0.540 121.700 121.223 -0.106 0.000 2.056 159 L HA -0.093 4.249 4.340 0.002 0.000 0.207 159 L C 2.384 179.165 176.870 -0.149 0.000 1.078 159 L CA 1.084 55.778 54.840 -0.243 0.000 0.749 159 L CB -0.844 40.987 42.059 -0.379 0.000 0.901 159 L HN 0.149 nan 8.230 nan 0.000 0.433 160 L N -0.073 121.120 121.223 -0.050 0.000 2.012 160 L HA -0.250 4.092 4.340 0.002 0.000 0.210 160 L C 2.522 179.118 176.870 -0.456 0.000 1.073 160 L CA 2.326 57.053 54.840 -0.188 0.000 0.748 160 L CB -0.891 40.980 42.059 -0.314 0.000 0.891 160 L HN 0.576 nan 8.230 nan 0.000 0.431 161 E N -0.982 118.781 120.200 -0.728 0.000 2.038 161 E HA -0.257 4.094 4.350 0.002 0.000 0.195 161 E C 2.222 178.300 176.600 -0.870 0.000 1.000 161 E CA 1.969 57.785 56.400 -0.974 0.000 0.803 161 E CB -0.314 28.739 29.700 -1.078 0.000 0.750 161 E HN 0.385 nan 8.360 nan 0.000 0.448 162 V N 0.961 120.549 119.914 -0.544 0.000 2.515 162 V HA -0.191 3.930 4.120 0.002 0.000 0.250 162 V C 2.261 178.169 176.094 -0.310 0.000 1.058 162 V CA 1.303 63.364 62.300 -0.397 0.000 1.064 162 V CB -0.252 31.441 31.823 -0.216 0.000 0.675 162 V HN 0.324 nan 8.190 nan 0.000 0.461 163 L N -0.886 120.173 121.223 -0.272 0.000 2.131 163 L HA -0.167 4.175 4.340 0.002 0.000 0.210 163 L C 2.385 179.183 176.870 -0.120 0.000 1.092 163 L CA 1.373 56.127 54.840 -0.143 0.000 0.759 163 L CB -0.478 41.531 42.059 -0.083 0.000 0.903 163 L HN 0.325 nan 8.230 nan 0.000 0.435 164 L N -1.439 119.638 121.223 -0.243 0.000 2.017 164 L HA -0.248 4.093 4.340 0.002 0.000 0.208 164 L C 2.664 179.525 176.870 -0.015 0.000 1.073 164 L CA 1.376 56.127 54.840 -0.149 0.000 0.745 164 L CB -0.641 41.282 42.059 -0.226 0.000 0.894 164 L HN 0.219 nan 8.230 nan 0.000 0.432 165 Y N -0.993 119.321 120.300 0.024 0.000 2.293 165 Y HA -0.133 4.419 4.550 0.003 0.000 0.291 165 Y C 2.512 178.460 175.900 0.080 0.000 1.137 165 Y CA 0.203 58.326 58.100 0.038 0.000 1.202 165 Y CB -1.341 37.112 38.460 -0.011 0.000 0.990 165 Y HN -0.109 nan 8.280 nan 0.000 0.537 166 V N 0.274 120.292 119.914 0.174 0.000 2.343 166 V HA -0.288 3.834 4.120 0.002 0.000 0.247 166 V C 2.382 178.607 176.094 0.218 0.000 1.051 166 V CA 2.180 64.607 62.300 0.213 0.000 1.036 166 V CB -0.508 31.389 31.823 0.123 0.000 0.654 166 V HN 0.395 nan 8.190 nan 0.000 0.451 167 E N 0.051 120.336 120.200 0.142 0.000 2.110 167 E HA -0.256 4.095 4.350 0.002 0.000 0.193 167 E C 2.133 178.815 176.600 0.136 0.000 0.988 167 E CA 1.536 58.005 56.400 0.115 0.000 0.804 167 E CB -0.026 29.723 29.700 0.081 0.000 0.745 167 E HN 0.728 nan 8.360 nan 0.000 0.458 168 E N -0.396 119.913 120.200 0.182 0.000 2.152 168 E HA -0.146 4.205 4.350 0.002 0.000 0.192 168 E C 1.774 178.507 176.600 0.222 0.000 0.983 168 E CA 0.643 57.153 56.400 0.182 0.000 0.818 168 E CB -0.158 29.665 29.700 0.205 0.000 0.758 168 E HN 0.263 nan 8.360 nan 0.000 0.467 169 F N 1.575 121.571 119.950 0.076 0.000 2.084 169 F HA -0.050 4.479 4.527 0.002 0.000 0.296 169 F C 0.465 176.294 175.800 0.050 0.000 1.111 169 F CA 1.165 59.200 58.000 0.057 0.000 1.224 169 F CB 0.518 39.554 39.000 0.061 0.000 0.991 169 F HN -0.206 nan 8.300 nan 0.000 0.471 170 D N -1.020 119.353 120.400 -0.045 0.000 2.300 170 D HA 0.259 4.900 4.640 0.002 0.000 0.218 170 D C 0.492 176.780 176.300 -0.020 0.000 1.326 170 D CA 0.437 54.341 54.000 -0.160 0.000 0.942 170 D CB 1.142 41.715 40.800 -0.378 0.000 1.495 170 D HN 0.206 nan 8.370 nan 0.000 0.545 171 A N 2.292 125.115 122.820 0.006 0.000 2.076 171 A HA -0.142 4.179 4.320 0.002 0.000 0.220 171 A C 1.941 179.545 177.584 0.034 0.000 1.160 171 A CA 2.020 54.078 52.037 0.034 0.000 0.653 171 A CB -0.272 18.745 19.000 0.029 0.000 0.801 171 A HN 0.573 nan 8.150 nan 0.000 0.455 172 S N -0.359 115.347 115.700 0.010 0.000 2.515 172 S HA 0.043 4.514 4.470 0.002 0.000 0.231 172 S C 1.673 176.302 174.600 0.049 0.000 0.987 172 S CA 0.877 59.086 58.200 0.016 0.000 0.936 172 S CB -0.608 62.587 63.200 -0.009 0.000 0.766 172 S HN 0.493 nan 8.310 nan 0.000 0.528 173 L N 0.551 121.819 121.223 0.075 0.000 2.141 173 L HA 0.001 4.342 4.340 0.002 0.000 0.209 173 L C 2.036 179.066 176.870 0.267 0.000 1.094 173 L CA 0.711 55.644 54.840 0.156 0.000 0.763 173 L CB -0.532 41.621 42.059 0.157 0.000 0.908 173 L HN 0.345 nan 8.230 nan 0.000 0.437 174 L N -0.906 120.445 121.223 0.213 0.000 2.395 174 L HA -0.045 4.296 4.340 0.002 0.000 0.218 174 L C 2.507 179.514 176.870 0.228 0.000 1.130 174 L CA 1.137 56.146 54.840 0.282 0.000 0.826 174 L CB -1.804 40.356 42.059 0.169 0.000 0.941 174 L HN 0.249 nan 8.230 nan 0.000 0.451 175 T N 1.359 115.972 114.554 0.098 0.000 2.624 175 T HA -0.134 4.218 4.350 0.002 0.000 0.268 175 T C -0.370 174.278 174.700 -0.085 0.000 1.041 175 T CA 1.623 63.729 62.100 0.011 0.000 1.159 175 T CB -1.115 67.745 68.868 -0.014 0.000 0.863 175 T HN 0.254 nan 8.240 nan 0.000 0.434 176 P HA 0.079 nan 4.420 nan 0.000 0.239 176 P C -0.300 176.557 177.300 -0.738 0.000 1.184 176 P CA 0.619 63.382 63.100 -0.561 0.000 0.760 176 P CB -0.262 30.936 31.700 -0.837 0.000 0.884 177 F N 0.247 120.206 119.950 0.014 0.000 2.453 177 F HA 0.310 4.838 4.527 0.002 0.000 0.358 177 F C -1.325 174.485 175.800 0.017 0.000 1.129 177 F CA -2.613 55.396 58.000 0.014 0.000 1.200 177 F CB 0.988 40.000 39.000 0.020 0.000 1.431 177 F HN -0.106 nan 8.300 nan 0.000 0.503 178 P HA -0.182 nan 4.420 nan 0.000 0.215 178 P C 1.617 178.976 177.300 0.099 0.000 1.153 178 P CA 1.536 64.683 63.100 0.079 0.000 0.853 178 P CB 0.585 32.307 31.700 0.036 0.000 0.788 179 L N -1.150 120.136 121.223 0.106 0.000 2.093 179 L HA -0.110 4.231 4.340 0.002 0.000 0.208 179 L C 2.895 179.840 176.870 0.125 0.000 1.085 179 L CA 1.115 56.012 54.840 0.095 0.000 0.755 179 L CB -0.957 41.140 42.059 0.063 0.000 0.904 179 L HN -0.096 nan 8.230 nan 0.000 0.435 180 L N -0.310 120.989 121.223 0.127 0.000 2.141 180 L HA -0.191 4.150 4.340 0.002 0.000 0.209 180 L C 2.623 179.605 176.870 0.187 0.000 1.094 180 L CA 1.234 56.145 54.840 0.119 0.000 0.763 180 L CB -0.358 41.732 42.059 0.052 0.000 0.908 180 L HN 0.231 nan 8.230 nan 0.000 0.437 181 K N 0.010 120.502 120.400 0.153 0.000 2.025 181 K HA -0.111 4.211 4.320 0.002 0.000 0.207 181 K C 2.279 178.941 176.600 0.102 0.000 1.049 181 K CA 1.295 57.653 56.287 0.119 0.000 0.933 181 K CB -0.276 32.279 32.500 0.093 0.000 0.714 181 K HN 0.250 nan 8.250 nan 0.000 0.438 182 A N 1.375 124.256 122.820 0.102 0.000 1.908 182 A HA -0.201 4.121 4.320 0.002 0.000 0.218 182 A C 2.038 179.666 177.584 0.074 0.000 1.181 182 A CA 1.393 53.473 52.037 0.072 0.000 0.627 182 A CB -0.764 18.277 19.000 0.068 0.000 0.818 182 A HN 0.396 nan 8.150 nan 0.000 0.445 183 F N 0.723 120.659 119.950 -0.023 0.000 2.102 183 F HA -0.165 4.364 4.527 0.002 0.000 0.298 183 F C 2.170 177.945 175.800 -0.043 0.000 1.105 183 F CA 2.322 60.296 58.000 -0.044 0.000 1.239 183 F CB -0.236 38.742 39.000 -0.035 0.000 0.991 183 F HN 0.211 nan 8.300 nan 0.000 0.474 184 K N 0.049 120.506 120.400 0.095 0.000 2.063 184 K HA -0.176 4.146 4.320 0.002 0.000 0.208 184 K C 2.183 178.708 176.600 -0.125 0.000 1.048 184 K CA 1.880 58.142 56.287 -0.041 0.000 0.928 184 K CB -0.335 32.206 32.500 0.068 0.000 0.713 184 K HN 0.315 nan 8.250 nan 0.000 0.442 185 S N 0.481 116.141 115.700 -0.067 0.000 2.368 185 S HA -0.076 4.395 4.470 0.002 0.000 0.224 185 S C 1.829 176.368 174.600 -0.103 0.000 1.029 185 S CA 1.040 59.205 58.200 -0.058 0.000 0.988 185 S CB -0.203 62.983 63.200 -0.023 0.000 0.838 185 S HN 0.350 nan 8.310 nan 0.000 0.462 186 R N 0.698 121.103 120.500 -0.159 0.000 2.070 186 R HA -0.018 4.323 4.340 0.002 0.000 0.233 186 R C 2.109 178.279 176.300 -0.216 0.000 1.137 186 R CA 1.258 57.247 56.100 -0.186 0.000 0.945 186 R CB -0.525 29.630 30.300 -0.241 0.000 0.845 186 R HN 0.340 nan 8.270 nan 0.000 0.430 187 I N 0.854 121.195 120.570 -0.382 0.000 2.315 187 I HA -0.165 4.006 4.170 0.002 0.000 0.248 187 I C 2.022 178.066 176.117 -0.121 0.000 1.117 187 I CA 1.326 62.446 61.300 -0.300 0.000 1.404 187 I CB -1.147 36.533 38.000 -0.533 0.000 1.071 187 I HN 0.042 nan 8.210 nan 0.000 0.419 188 S N 1.055 116.692 115.700 -0.105 0.000 2.447 188 S HA -0.092 4.379 4.470 0.002 0.000 0.233 188 S C 1.925 176.537 174.600 0.021 0.000 1.006 188 S CA 1.280 59.480 58.200 0.001 0.000 0.957 188 S CB -0.262 62.941 63.200 0.004 0.000 0.773 188 S HN 0.650 nan 8.310 nan 0.000 0.507 189 S N 0.702 116.395 115.700 -0.011 0.000 2.593 189 S HA 0.253 4.724 4.470 0.002 0.000 0.217 189 S C 0.431 175.041 174.600 0.017 0.000 0.966 189 S CA -0.296 57.907 58.200 0.004 0.000 0.914 189 S CB -0.474 62.719 63.200 -0.011 0.000 0.776 189 S HN 0.313 nan 8.310 nan 0.000 0.523 190 L N 1.888 123.126 121.223 0.025 0.000 2.416 190 L HA 0.232 4.573 4.340 0.002 0.000 0.272 190 L C -1.336 175.560 176.870 0.043 0.000 1.161 190 L CA -1.850 53.013 54.840 0.038 0.000 0.845 190 L CB 0.405 42.493 42.059 0.049 0.000 1.119 190 L HN 0.020 nan 8.230 nan 0.000 0.464 191 P HA -0.191 nan 4.420 nan 0.000 0.215 191 P C 0.850 178.169 177.300 0.032 0.000 1.163 191 P CA 1.394 64.510 63.100 0.026 0.000 0.894 191 P CB 0.144 31.853 31.700 0.015 0.000 0.791 192 N N -1.132 117.585 118.700 0.027 0.000 2.188 192 N HA -0.086 4.656 4.740 0.002 0.000 0.184 192 N C 1.730 177.280 175.510 0.067 0.000 1.018 192 N CA 0.888 53.950 53.050 0.021 0.000 0.858 192 N CB -1.132 37.347 38.487 -0.014 0.000 0.989 192 N HN 0.025 nan 8.380 nan 0.000 0.426 193 V N 1.549 121.532 119.914 0.115 0.000 2.323 193 V HA -0.173 3.949 4.120 0.002 0.000 0.244 193 V C 2.449 178.668 176.094 0.209 0.000 1.041 193 V CA 1.404 63.846 62.300 0.237 0.000 1.025 193 V CB -0.453 31.528 31.823 0.263 0.000 0.656 193 V HN 0.335 nan 8.190 nan 0.000 0.451 194 K N 0.598 121.074 120.400 0.127 0.000 2.063 194 K HA -0.302 4.019 4.320 0.002 0.000 0.208 194 K C 2.223 178.868 176.600 0.075 0.000 1.048 194 K CA 2.100 58.442 56.287 0.092 0.000 0.928 194 K CB -0.160 32.373 32.500 0.055 0.000 0.713 194 K HN 0.258 nan 8.250 nan 0.000 0.442 195 K N 0.318 120.759 120.400 0.068 0.000 2.097 195 K HA -0.155 4.167 4.320 0.002 0.000 0.206 195 K C 1.791 178.428 176.600 0.063 0.000 1.049 195 K CA 1.406 57.721 56.287 0.048 0.000 0.933 195 K CB -0.515 32.006 32.500 0.035 0.000 0.717 195 K HN 0.215 nan 8.250 nan 0.000 0.442 196 F N 0.522 120.400 119.950 -0.119 0.000 2.325 196 F HA 0.060 4.588 4.527 0.002 0.000 0.299 196 F C 1.450 177.127 175.800 -0.205 0.000 1.090 196 F CA 0.971 58.829 58.000 -0.238 0.000 1.392 196 F CB 0.045 38.773 39.000 -0.453 0.000 1.053 196 F HN -0.027 nan 8.300 nan 0.000 0.521 197 L N -0.461 120.741 121.223 -0.035 0.000 2.179 197 L HA -0.082 4.259 4.340 0.002 0.000 0.208 197 L C 1.091 177.921 176.870 -0.066 0.000 1.096 197 L CA 0.397 55.217 54.840 -0.032 0.000 0.779 197 L CB -0.601 41.526 42.059 0.114 0.000 0.922 197 L HN 0.049 nan 8.230 nan 0.000 0.443 198 Q N 0.508 120.279 119.800 -0.048 0.000 2.432 198 Q HA 0.116 4.457 4.340 0.002 0.000 0.264 198 Q C -2.072 173.881 176.000 -0.078 0.000 1.035 198 Q CA -1.833 53.944 55.803 -0.043 0.000 0.908 198 Q CB -0.175 28.549 28.738 -0.024 0.000 1.280 198 Q HN -0.012 nan 8.270 nan 0.000 0.455 199 P HA -0.040 nan 4.420 nan 0.000 0.267 199 P C 0.392 177.653 177.300 -0.065 0.000 1.200 199 P CA 0.933 63.997 63.100 -0.060 0.000 0.772 199 P CB 0.405 32.084 31.700 -0.036 0.000 0.855 200 G N 0.677 109.435 108.800 -0.070 0.000 2.195 200 G HA2 -0.239 3.722 3.960 0.002 0.000 0.246 200 G HA3 -0.239 3.722 3.960 0.002 0.000 0.246 200 G C 0.512 175.365 174.900 -0.079 0.000 0.984 200 G CA 0.358 45.421 45.100 -0.061 0.000 0.633 200 G HN 0.806 nan 8.290 nan 0.000 0.525 201 S N -0.598 115.026 115.700 -0.127 0.000 2.652 201 S HA 0.528 5.000 4.470 0.002 0.000 0.267 201 S C 1.002 175.516 174.600 -0.144 0.000 1.201 201 S CA 0.487 58.599 58.200 -0.146 0.000 0.996 201 S CB 0.905 63.962 63.200 -0.239 0.000 1.054 201 S HN 0.336 nan 8.310 nan 0.000 0.561 202 Q N -0.545 119.209 119.800 -0.077 0.000 2.403 202 Q HA 0.178 4.520 4.340 0.002 0.000 0.203 202 Q C 0.494 176.490 176.000 -0.006 0.000 0.932 202 Q CA -0.133 55.704 55.803 0.058 0.000 0.945 202 Q CB 0.032 28.867 28.738 0.162 0.000 1.045 202 Q HN 0.518 nan 8.270 nan 0.000 0.511 203 R N 1.730 121.906 120.500 -0.539 0.000 2.623 203 R HA 0.003 4.344 4.340 0.002 0.000 0.271 203 R C -0.521 175.654 176.300 -0.208 0.000 1.043 203 R CA 0.407 56.068 56.100 -0.732 0.000 1.083 203 R CB 0.505 30.061 30.300 -1.240 0.000 0.974 203 R HN -0.216 nan 8.270 nan 0.000 0.436 204 K N 5.189 125.571 120.400 -0.030 0.000 2.156 204 K HA 0.442 4.763 4.320 0.002 0.000 0.254 204 K C -2.303 174.329 176.600 0.054 0.000 0.950 204 K CA -1.925 54.386 56.287 0.040 0.000 0.849 204 K CB 1.697 34.265 32.500 0.113 0.000 1.100 204 K HN 0.564 nan 8.250 nan 0.000 0.434 205 P HA 0.399 nan 4.420 nan 0.000 0.280 205 P C -2.631 174.689 177.300 0.034 0.000 1.272 205 P CA -1.774 61.349 63.100 0.038 0.000 0.819 205 P CB 0.089 31.796 31.700 0.013 0.000 1.122 206 P HA 0.335 nan 4.420 nan 0.000 0.274 206 P C -0.199 177.097 177.300 -0.005 0.000 1.246 206 P CA -0.022 63.077 63.100 -0.003 0.000 0.795 206 P CB 0.392 32.098 31.700 0.010 0.000 1.006 207 M N 1.332 120.920 119.600 -0.019 0.000 2.363 207 M HA 0.253 4.735 4.480 0.002 0.000 0.343 207 M C 0.051 176.342 176.300 -0.015 0.000 1.165 207 M CA -0.612 54.677 55.300 -0.018 0.000 1.046 207 M CB 1.197 33.779 32.600 -0.030 0.000 1.648 207 M HN 0.401 nan 8.290 nan 0.000 0.452 208 D N 1.607 122.001 120.400 -0.009 0.000 2.432 208 D HA 0.450 5.091 4.640 0.002 0.000 0.258 208 D C 0.867 177.163 176.300 -0.008 0.000 1.146 208 D CA -0.544 53.454 54.000 -0.004 0.000 1.015 208 D CB 0.624 41.425 40.800 0.001 0.000 1.107 208 D HN 0.594 nan 8.370 nan 0.000 0.529 209 A N 0.447 123.265 122.820 -0.004 0.000 1.903 209 A HA -0.319 4.003 4.320 0.002 0.000 0.219 209 A C 1.985 179.564 177.584 -0.008 0.000 1.191 209 A CA 2.489 54.523 52.037 -0.005 0.000 0.638 209 A CB -0.996 18.004 19.000 0.000 0.000 0.823 209 A HN 0.717 nan 8.150 nan 0.000 0.451 210 K N -0.662 119.735 120.400 -0.006 0.000 2.057 210 K HA -0.223 4.099 4.320 0.002 0.000 0.207 210 K C 2.304 178.899 176.600 -0.009 0.000 1.049 210 K CA 1.712 57.995 56.287 -0.006 0.000 0.931 210 K CB -0.237 32.261 32.500 -0.005 0.000 0.714 210 K HN 0.697 nan 8.250 nan 0.000 0.440 211 Q N 0.563 120.357 119.800 -0.011 0.000 2.002 211 Q HA -0.180 4.161 4.340 0.002 0.000 0.204 211 Q C 2.247 178.235 176.000 -0.019 0.000 0.988 211 Q CA 2.088 57.883 55.803 -0.013 0.000 0.843 211 Q CB -0.305 28.424 28.738 -0.016 0.000 0.908 211 Q HN 0.353 nan 8.270 nan 0.000 0.420 212 I N 0.878 121.432 120.570 -0.027 0.000 2.113 212 I HA -0.373 3.798 4.170 0.002 0.000 0.242 212 I C 2.808 178.906 176.117 -0.031 0.000 1.064 212 I CA 1.424 62.700 61.300 -0.040 0.000 1.320 212 I CB -0.592 37.385 38.000 -0.040 0.000 1.028 212 I HN 0.350 nan 8.210 nan 0.000 0.406 213 Q N 0.933 120.721 119.800 -0.020 0.000 2.096 213 Q HA -0.240 4.101 4.340 0.002 0.000 0.204 213 Q C 2.053 178.049 176.000 -0.007 0.000 0.982 213 Q CA 1.759 57.554 55.803 -0.013 0.000 0.850 213 Q CB -0.110 28.622 28.738 -0.010 0.000 0.901 213 Q HN 0.502 nan 8.270 nan 0.000 0.422 214 E N 0.023 120.219 120.200 -0.005 0.000 2.072 214 E HA -0.102 4.249 4.350 0.002 0.000 0.191 214 E C 1.841 178.451 176.600 0.016 0.000 0.985 214 E CA 1.106 57.505 56.400 -0.001 0.000 0.801 214 E CB -0.249 29.449 29.700 -0.003 0.000 0.750 214 E HN 0.422 nan 8.360 nan 0.000 0.452 215 A N 1.738 124.577 122.820 0.032 0.000 1.873 215 A HA -0.130 4.191 4.320 0.002 0.000 0.215 215 A C 2.120 179.798 177.584 0.157 0.000 1.186 215 A CA 0.977 53.078 52.037 0.106 0.000 0.616 215 A CB -0.311 18.708 19.000 0.032 0.000 0.823 215 A HN 0.031 nan 8.150 nan 0.000 0.442 216 R N -0.104 120.414 120.500 0.031 0.000 2.159 216 R HA -0.124 4.217 4.340 0.002 0.000 0.237 216 R C 2.085 178.424 176.300 0.065 0.000 1.131 216 R CA 1.591 57.702 56.100 0.017 0.000 0.982 216 R CB -0.452 29.828 30.300 -0.033 0.000 0.868 216 R HN 0.651 nan 8.270 nan 0.000 0.453 217 K N 0.389 120.813 120.400 0.040 0.000 1.991 217 K HA -0.023 4.299 4.320 0.002 0.000 0.207 217 K C 2.048 178.644 176.600 -0.006 0.000 1.045 217 K CA 1.180 57.476 56.287 0.015 0.000 0.937 217 K CB -0.110 32.387 32.500 -0.005 0.000 0.720 217 K HN 0.089 nan 8.250 nan 0.000 0.438 218 A N 0.263 123.049 122.820 -0.057 0.000 1.986 218 A HA -0.158 4.163 4.320 0.002 0.000 0.220 218 A C 1.844 179.254 177.584 -0.289 0.000 1.171 218 A CA 1.437 53.352 52.037 -0.203 0.000 0.640 218 A CB -0.656 18.146 19.000 -0.328 0.000 0.811 218 A HN 0.348 nan 8.150 nan 0.000 0.451 219 F N -1.146 118.802 119.950 -0.003 0.000 2.317 219 F HA 0.172 4.700 4.527 0.002 0.000 0.293 219 F C 1.085 176.893 175.800 0.013 0.000 1.085 219 F CA 0.954 58.965 58.000 0.019 0.000 1.390 219 F CB 0.203 39.217 39.000 0.022 0.000 1.077 219 F HN 0.054 nan 8.300 nan 0.000 0.517 220 K N 2.520 123.013 120.400 0.154 0.000 5.769 220 K HA -0.200 4.121 4.320 0.002 0.000 0.528 220 K C -1.151 175.508 176.600 0.098 0.000 1.321 220 K CA 0.612 56.952 56.287 0.088 0.000 1.369 220 K CB -1.387 31.142 32.500 0.048 0.000 1.857 220 K HN 0.499 nan 8.250 nan 0.000 0.330 221 I N 1.085 121.701 120.570 0.077 0.000 2.644 221 I HA 0.330 4.501 4.170 0.002 0.000 0.291 221 I C -0.171 175.969 176.117 0.038 0.000 1.180 221 I CA -1.003 60.336 61.300 0.066 0.000 1.040 221 I CB 1.829 39.877 38.000 0.078 0.000 1.255 221 I HN 0.480 nan 8.210 nan 0.000 0.422 222 Q N 0.000 119.820 119.800 0.033 0.000 2.315 222 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 222 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 222 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 222 Q HN 0.000 nan 8.270 nan 0.000 0.481