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 3ik9_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN GRGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMIIMLPF CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPPDEI YVRTVYNIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.060 52.037 0.039 0.000 0.836 2 A CB 0.000 19.029 19.000 0.049 0.000 0.831 3 E N 0.917 121.145 120.200 0.047 0.000 2.322 3 E HA 0.504 4.856 4.350 0.003 0.000 0.257 3 E C -0.354 176.285 176.600 0.065 0.000 1.155 3 E CA -0.308 56.121 56.400 0.048 0.000 0.936 3 E CB 0.500 30.227 29.700 0.045 0.000 1.130 3 E HN 0.425 nan 8.360 nan 0.000 0.465 4 K N 2.230 122.667 120.400 0.061 0.000 2.436 4 K HA 0.143 4.465 4.320 0.003 0.000 0.275 4 K C -2.179 174.482 176.600 0.102 0.000 0.999 4 K CA -1.357 54.980 56.287 0.083 0.000 0.980 4 K CB -0.015 32.523 32.500 0.063 0.000 0.919 4 K HN 0.362 nan 8.250 nan 0.000 0.484 5 P HA -0.025 nan 4.420 nan 0.000 0.264 5 P C -0.902 176.467 177.300 0.114 0.000 1.193 5 P CA 0.304 63.482 63.100 0.130 0.000 0.763 5 P CB 0.430 32.218 31.700 0.147 0.000 0.810 6 K N 3.667 124.102 120.400 0.059 0.000 2.307 6 K HA 0.345 4.667 4.320 0.003 0.000 0.263 6 K C -1.113 175.424 176.600 -0.105 0.000 0.973 6 K CA -0.797 55.476 56.287 -0.023 0.000 0.846 6 K CB 0.503 32.973 32.500 -0.051 0.000 1.100 6 K HN 0.237 nan 8.250 nan 0.000 0.438 7 L N 5.627 126.766 121.223 -0.140 0.000 2.260 7 L HA 0.238 4.580 4.340 0.003 0.000 0.289 7 L C -0.040 176.709 176.870 -0.202 0.000 1.057 7 L CA -0.151 54.618 54.840 -0.119 0.000 0.811 7 L CB 0.710 42.717 42.059 -0.087 0.000 1.184 7 L HN 0.490 nan 8.230 nan 0.000 0.429 8 H N 4.574 123.685 119.070 0.067 0.000 2.594 8 H HA 0.420 4.978 4.556 0.003 0.000 0.304 8 H C -1.094 174.328 175.328 0.158 0.000 1.068 8 H CA -0.173 55.924 56.048 0.081 0.000 1.308 8 H CB 1.204 31.007 29.762 0.068 0.000 1.409 8 H HN 0.517 nan 8.280 nan 0.000 0.460 9 Y N 1.736 122.072 120.300 0.060 0.000 2.779 9 Y HA 0.168 4.720 4.550 0.004 0.000 0.340 9 Y C -1.098 174.836 175.900 0.058 0.000 1.252 9 Y CA -1.387 56.681 58.100 -0.052 0.000 1.072 9 Y CB 0.934 39.435 38.460 0.070 0.000 1.343 9 Y HN 0.368 nan 8.280 nan 0.000 0.450 10 F N 1.464 121.282 119.950 -0.220 0.000 2.535 10 F HA 0.118 4.647 4.527 0.003 0.000 0.332 10 F C 0.982 177.014 175.800 0.387 0.000 1.208 10 F CA -0.095 57.941 58.000 0.060 0.000 1.330 10 F CB 0.239 39.210 39.000 -0.049 0.000 1.167 10 F HN 0.391 nan 8.300 nan 0.000 0.597 11 N N 1.246 120.137 118.700 0.319 0.000 2.605 11 N HA 0.400 5.142 4.740 0.003 0.000 0.258 11 N C -0.293 175.334 175.510 0.195 0.000 1.156 11 N CA 0.250 53.232 53.050 -0.113 0.000 1.008 11 N CB -0.281 37.779 38.487 -0.710 0.000 1.354 11 N HN 0.837 nan 8.380 nan 0.000 0.509 12 G N 1.614 110.623 108.800 0.349 0.000 2.320 12 G HA2 0.125 4.087 3.960 0.003 0.000 0.296 12 G HA3 0.125 4.087 3.960 0.003 0.000 0.296 12 G C 0.235 175.264 174.900 0.215 0.000 1.306 12 G CA -0.660 44.510 45.100 0.116 0.000 0.836 12 G HN 0.332 nan 8.290 nan 0.000 0.517 13 R N -0.354 120.120 120.500 -0.043 0.000 2.072 13 R HA 0.256 4.597 4.340 0.003 0.000 0.221 13 R C 2.418 178.812 176.300 0.158 0.000 1.166 13 R CA 1.419 57.542 56.100 0.038 0.000 0.917 13 R CB -1.038 29.189 30.300 -0.121 0.000 0.815 13 R HN 1.224 nan 8.270 nan 0.000 0.444 14 G N 1.122 110.046 108.800 0.206 0.000 2.667 14 G HA2 -0.412 3.550 3.960 0.003 0.000 0.379 14 G HA3 -0.412 3.550 3.960 0.003 0.000 0.379 14 G C 0.714 175.686 174.900 0.121 0.000 1.236 14 G CA 1.261 46.554 45.100 0.321 0.000 0.946 14 G HN 0.438 nan 8.290 nan 0.000 0.573 15 R N -0.593 119.975 120.500 0.113 0.000 2.310 15 R HA 0.276 4.618 4.340 0.003 0.000 0.202 15 R C 2.289 178.406 176.300 -0.305 0.000 0.933 15 R CA 0.844 56.915 56.100 -0.048 0.000 1.054 15 R CB -0.013 30.346 30.300 0.099 0.000 0.985 15 R HN 0.411 nan 8.270 nan 0.000 0.489 16 M N 0.202 119.394 119.600 -0.680 0.000 2.492 16 M HA 0.062 4.544 4.480 0.003 0.000 0.255 16 M C 1.625 177.815 176.300 -0.184 0.000 1.139 16 M CA 1.202 56.175 55.300 -0.545 0.000 1.096 16 M CB 0.448 32.539 32.600 -0.848 0.000 1.360 16 M HN -0.191 nan 8.290 nan 0.000 0.480 17 E N -0.024 120.141 120.200 -0.059 0.000 2.077 17 E HA -0.148 4.204 4.350 0.003 0.000 0.193 17 E C 1.878 178.619 176.600 0.235 0.000 0.989 17 E CA 1.964 58.468 56.400 0.173 0.000 0.800 17 E CB -0.259 29.588 29.700 0.245 0.000 0.746 17 E HN 0.627 nan 8.360 nan 0.000 0.452 18 S N -1.234 114.519 115.700 0.087 0.000 2.383 18 S HA -0.178 4.294 4.470 0.003 0.000 0.229 18 S C 2.097 176.747 174.600 0.084 0.000 1.030 18 S CA 1.635 59.862 58.200 0.044 0.000 1.002 18 S CB -0.879 62.244 63.200 -0.128 0.000 0.829 18 S HN 0.245 nan 8.310 nan 0.000 0.467 19 T N 2.056 116.611 114.554 0.002 0.000 2.857 19 T HA 0.049 4.401 4.350 0.003 0.000 0.266 19 T C 1.974 176.593 174.700 -0.135 0.000 1.048 19 T CA 1.085 63.151 62.100 -0.057 0.000 1.139 19 T CB -0.197 68.600 68.868 -0.119 0.000 0.874 19 T HN 0.449 nan 8.240 nan 0.000 0.455 20 R N -0.169 120.278 120.500 -0.088 0.000 2.070 20 R HA -0.084 4.258 4.340 0.003 0.000 0.233 20 R C 2.289 178.438 176.300 -0.252 0.000 1.137 20 R CA 1.533 57.554 56.100 -0.132 0.000 0.945 20 R CB -0.399 30.034 30.300 0.222 0.000 0.845 20 R HN 0.394 nan 8.270 nan 0.000 0.430 21 W N 0.927 121.986 121.300 -0.403 0.000 2.304 21 W HA -0.227 4.435 4.660 0.003 0.000 0.315 21 W C 2.144 178.391 176.519 -0.454 0.000 1.233 21 W CA 1.078 58.037 57.345 -0.644 0.000 1.261 21 W CB -0.641 28.672 29.460 -0.245 0.000 1.150 21 W HN 0.096 nan 8.180 nan 0.000 0.494 22 L N -0.460 120.771 121.223 0.014 0.000 2.056 22 L HA -0.118 4.224 4.340 0.003 0.000 0.207 22 L C 2.227 179.028 176.870 -0.115 0.000 1.078 22 L CA 1.690 56.513 54.840 -0.028 0.000 0.749 22 L CB -0.922 41.164 42.059 0.045 0.000 0.901 22 L HN -0.044 nan 8.230 nan 0.000 0.433 23 L N -0.907 120.228 121.223 -0.146 0.000 2.017 23 L HA -0.207 4.135 4.340 0.003 0.000 0.208 23 L C 2.654 179.460 176.870 -0.107 0.000 1.073 23 L CA 1.338 56.091 54.840 -0.145 0.000 0.745 23 L CB -0.862 41.101 42.059 -0.160 0.000 0.894 23 L HN 0.339 nan 8.230 nan 0.000 0.432 24 A N -0.222 122.527 122.820 -0.118 0.000 1.933 24 A HA -0.159 4.163 4.320 0.003 0.000 0.218 24 A C 2.472 179.930 177.584 -0.210 0.000 1.175 24 A CA 1.661 53.605 52.037 -0.156 0.000 0.628 24 A CB -0.681 18.075 19.000 -0.406 0.000 0.814 24 A HN 0.422 nan 8.150 nan 0.000 0.444 25 A N -0.457 122.214 122.820 -0.248 0.000 1.969 25 A HA 0.267 4.589 4.320 0.003 0.000 0.218 25 A C 2.223 179.735 177.584 -0.120 0.000 1.169 25 A CA 1.652 53.603 52.037 -0.144 0.000 0.635 25 A CB -0.625 18.328 19.000 -0.078 0.000 0.810 25 A HN 1.052 nan 8.150 nan 0.000 0.445 26 A N -1.588 121.131 122.820 -0.168 0.000 2.251 26 A HA 0.430 4.752 4.320 0.003 0.000 0.209 26 A C 1.602 179.039 177.584 -0.245 0.000 1.187 26 A CA 1.022 52.925 52.037 -0.222 0.000 0.823 26 A CB -0.918 17.848 19.000 -0.390 0.000 0.846 26 A HN 1.859 nan 8.150 nan 0.000 0.486 27 G N -0.918 107.779 108.800 -0.172 0.000 2.225 27 G HA2 -0.145 3.817 3.960 0.003 0.000 0.264 27 G HA3 -0.145 3.817 3.960 0.003 0.000 0.264 27 G C -0.115 174.701 174.900 -0.140 0.000 1.060 27 G CA 0.202 45.227 45.100 -0.124 0.000 0.833 27 G HN 0.845 nan 8.290 nan 0.000 0.498 28 V N 0.235 120.060 119.914 -0.149 0.000 2.357 28 V HA 0.385 4.507 4.120 0.003 0.000 0.284 28 V C 0.566 176.684 176.094 0.040 0.000 1.018 28 V CA -0.844 61.392 62.300 -0.108 0.000 0.841 28 V CB 1.598 33.276 31.823 -0.242 0.000 0.991 28 V HN 0.452 nan 8.190 nan 0.000 0.437 29 E N 4.654 124.851 120.200 -0.005 0.000 2.360 29 E HA 0.467 4.819 4.350 0.003 0.000 0.269 29 E C -0.763 175.857 176.600 0.032 0.000 1.022 29 E CA 0.079 56.433 56.400 -0.076 0.000 0.887 29 E CB 0.748 30.399 29.700 -0.081 0.000 0.990 29 E HN 0.601 nan 8.360 nan 0.000 0.426 30 F N -0.495 119.445 119.950 -0.018 0.000 2.650 30 F HA 0.567 5.096 4.527 0.003 0.000 0.320 30 F C -0.604 175.175 175.800 -0.034 0.000 1.091 30 F CA -1.304 56.685 58.000 -0.018 0.000 0.962 30 F CB 1.049 40.041 39.000 -0.012 0.000 1.363 30 F HN 0.277 nan 8.300 nan 0.000 0.482 31 E N -0.363 119.949 120.200 0.187 0.000 2.299 31 E HA 0.624 4.976 4.350 0.003 0.000 0.265 31 E C -1.709 174.921 176.600 0.050 0.000 0.911 31 E CA -1.133 55.288 56.400 0.034 0.000 0.789 31 E CB 2.753 32.439 29.700 -0.024 0.000 1.246 31 E HN 0.684 nan 8.360 nan 0.000 0.427 32 E N 0.870 120.990 120.200 -0.133 0.000 2.248 32 E HA 0.289 4.641 4.350 0.003 0.000 0.267 32 E C -1.215 175.080 176.600 -0.509 0.000 0.877 32 E CA -0.910 55.283 56.400 -0.345 0.000 0.759 32 E CB 2.507 31.886 29.700 -0.534 0.000 1.182 32 E HN 0.267 nan 8.360 nan 0.000 0.418 33 K N 3.167 123.287 120.400 -0.466 0.000 2.389 33 K HA 0.293 4.615 4.320 0.003 0.000 0.261 33 K C -1.291 175.199 176.600 -0.183 0.000 1.014 33 K CA -0.494 55.610 56.287 -0.305 0.000 0.920 33 K CB 0.439 32.810 32.500 -0.214 0.000 1.149 33 K HN 0.252 nan 8.250 nan 0.000 0.444 34 F N 4.435 124.424 119.950 0.066 0.000 2.427 34 F HA 0.273 4.802 4.527 0.003 0.000 0.352 34 F C 0.714 176.563 175.800 0.082 0.000 1.100 34 F CA -0.650 57.406 58.000 0.093 0.000 1.191 34 F CB 0.563 39.628 39.000 0.108 0.000 1.128 34 F HN 0.301 nan 8.300 nan 0.000 0.533 35 I N 5.427 126.168 120.570 0.286 0.000 2.308 35 I HA 0.102 4.274 4.170 0.003 0.000 0.293 35 I C 0.977 177.219 176.117 0.209 0.000 1.078 35 I CA -0.090 61.308 61.300 0.163 0.000 1.292 35 I CB 0.604 38.607 38.000 0.005 0.000 1.423 35 I HN 0.591 nan 8.210 nan 0.000 0.493 36 K N 3.816 124.306 120.400 0.149 0.000 2.354 36 K HA 0.174 4.496 4.320 0.003 0.000 0.194 36 K C 0.348 176.976 176.600 0.047 0.000 1.045 36 K CA 0.259 56.607 56.287 0.102 0.000 1.026 36 K CB 0.621 33.173 32.500 0.085 0.000 0.866 36 K HN 0.704 nan 8.250 nan 0.000 0.530 37 S N -1.759 113.963 115.700 0.037 0.000 2.625 37 S HA 0.542 5.014 4.470 0.003 0.000 0.271 37 S C 0.787 175.371 174.600 -0.027 0.000 1.161 37 S CA -0.351 57.842 58.200 -0.012 0.000 0.820 37 S CB 1.615 64.809 63.200 -0.010 0.000 1.137 37 S HN -0.034 nan 8.310 nan 0.000 0.470 38 A N 0.645 123.423 122.820 -0.070 0.000 1.986 38 A HA -0.109 4.213 4.320 0.003 0.000 0.220 38 A C 1.772 179.338 177.584 -0.030 0.000 1.171 38 A CA 2.225 54.218 52.037 -0.074 0.000 0.640 38 A CB -1.152 17.797 19.000 -0.085 0.000 0.811 38 A HN 0.858 nan 8.150 nan 0.000 0.451 39 E N 0.412 120.599 120.200 -0.022 0.000 2.106 39 E HA -0.107 4.245 4.350 0.003 0.000 0.192 39 E C 1.573 178.165 176.600 -0.014 0.000 0.984 39 E CA 1.202 57.592 56.400 -0.016 0.000 0.806 39 E CB -0.187 29.505 29.700 -0.014 0.000 0.750 39 E HN 0.605 nan 8.360 nan 0.000 0.458 40 D N 0.181 120.579 120.400 -0.002 0.000 2.117 40 D HA -0.153 4.489 4.640 0.003 0.000 0.197 40 D C 1.949 178.242 176.300 -0.011 0.000 0.987 40 D CA 0.686 54.687 54.000 0.002 0.000 0.829 40 D CB -0.221 40.600 40.800 0.036 0.000 0.961 40 D HN 0.097 nan 8.370 nan 0.000 0.460 41 L N 1.661 122.886 121.223 0.004 0.000 1.994 41 L HA -0.161 4.181 4.340 0.003 0.000 0.208 41 L C 1.399 178.269 176.870 -0.000 0.000 1.071 41 L CA 1.899 56.747 54.840 0.014 0.000 0.745 41 L CB -0.673 41.424 42.059 0.063 0.000 0.892 41 L HN -0.171 nan 8.230 nan 0.000 0.431 42 D N -0.724 119.676 120.400 -0.001 0.000 2.218 42 D HA -0.198 4.444 4.640 0.003 0.000 0.204 42 D C 2.126 178.405 176.300 -0.035 0.000 0.976 42 D CA 1.071 55.067 54.000 -0.006 0.000 0.853 42 D CB -0.018 40.782 40.800 -0.001 0.000 0.939 42 D HN 0.322 nan 8.370 nan 0.000 0.481 43 K N 0.627 120.992 120.400 -0.057 0.000 2.057 43 K HA -0.041 4.281 4.320 0.003 0.000 0.206 43 K C 2.067 178.566 176.600 -0.168 0.000 1.050 43 K CA 0.695 56.922 56.287 -0.098 0.000 0.935 43 K CB -0.226 32.212 32.500 -0.104 0.000 0.715 43 K HN 0.062 nan 8.250 nan 0.000 0.439 44 L N 0.363 121.477 121.223 -0.181 0.000 2.017 44 L HA -0.179 4.163 4.340 0.003 0.000 0.208 44 L C 2.643 179.451 176.870 -0.104 0.000 1.073 44 L CA 1.560 56.256 54.840 -0.240 0.000 0.745 44 L CB -0.425 41.528 42.059 -0.177 0.000 0.894 44 L HN 0.181 nan 8.230 nan 0.000 0.432 45 R N -0.058 120.414 120.500 -0.046 0.000 2.094 45 R HA -0.225 4.117 4.340 0.003 0.000 0.239 45 R C 2.074 178.369 176.300 -0.009 0.000 1.137 45 R CA 2.187 58.283 56.100 -0.006 0.000 0.943 45 R CB -0.492 29.816 30.300 0.013 0.000 0.850 45 R HN 0.305 nan 8.270 nan 0.000 0.433 46 N N 0.119 118.804 118.700 -0.026 0.000 2.409 46 N HA -0.097 4.645 4.740 0.003 0.000 0.179 46 N C 0.510 176.011 175.510 -0.015 0.000 1.032 46 N CA 0.841 53.881 53.050 -0.017 0.000 0.898 46 N CB 0.167 38.641 38.487 -0.021 0.000 0.971 46 N HN 0.106 nan 8.380 nan 0.000 0.441 47 D N -0.723 119.649 120.400 -0.046 0.000 2.363 47 D HA 0.138 4.780 4.640 0.003 0.000 0.226 47 D C 0.975 177.378 176.300 0.171 0.000 1.020 47 D CA 0.787 54.788 54.000 0.002 0.000 0.892 47 D CB -0.279 40.395 40.800 -0.211 0.000 0.900 47 D HN 0.311 nan 8.370 nan 0.000 0.531 48 G N 0.191 109.065 108.800 0.123 0.000 2.160 48 G HA2 -0.353 3.609 3.960 0.003 0.000 0.244 48 G HA3 -0.353 3.609 3.960 0.003 0.000 0.244 48 G C 0.579 175.575 174.900 0.159 0.000 1.022 48 G CA 0.056 45.220 45.100 0.107 0.000 0.741 48 G HN 0.281 nan 8.290 nan 0.000 0.508 49 Y N -0.503 119.739 120.300 -0.097 0.000 2.475 49 Y HA 0.359 4.911 4.550 0.003 0.000 0.289 49 Y C 1.825 177.648 175.900 -0.128 0.000 1.121 49 Y CA 0.362 58.386 58.100 -0.126 0.000 1.257 49 Y CB 0.376 38.727 38.460 -0.182 0.000 1.026 49 Y HN 0.343 nan 8.280 nan 0.000 0.555 50 L N 0.242 121.487 121.223 0.036 0.000 2.337 50 L HA 0.230 4.572 4.340 0.003 0.000 0.269 50 L C 1.333 178.146 176.870 -0.095 0.000 1.018 50 L CA -0.201 54.629 54.840 -0.017 0.000 0.876 50 L CB 1.130 43.198 42.059 0.015 0.000 1.236 50 L HN 0.115 nan 8.230 nan 0.000 0.436 51 M N 2.165 121.634 119.600 -0.218 0.000 2.108 51 M HA -0.207 4.275 4.480 0.003 0.000 0.257 51 M C 0.463 176.402 176.300 -0.602 0.000 1.071 51 M CA 2.426 57.435 55.300 -0.485 0.000 1.093 51 M CB 0.111 32.270 32.600 -0.736 0.000 1.345 51 M HN 0.465 nan 8.290 nan 0.000 0.403 52 F N 0.302 120.254 119.950 0.003 0.000 2.668 52 F HA 0.259 4.788 4.527 0.003 0.000 0.301 52 F C 0.452 176.254 175.800 0.003 0.000 1.106 52 F CA -0.456 57.544 58.000 0.001 0.000 1.289 52 F CB 0.177 39.175 39.000 -0.003 0.000 1.006 52 F HN 0.214 nan 8.300 nan 0.000 0.535 53 Q N -0.339 119.518 119.800 0.095 0.000 2.489 53 Q HA -0.232 4.110 4.340 0.003 0.000 0.259 53 Q C -0.431 175.621 176.000 0.087 0.000 0.934 53 Q CA 0.746 56.595 55.803 0.077 0.000 1.131 53 Q CB -2.299 26.484 28.738 0.075 0.000 1.472 53 Q HN 0.560 nan 8.270 nan 0.000 0.560 54 Q N -0.521 119.338 119.800 0.098 0.000 2.451 54 Q HA 0.786 5.128 4.340 0.003 0.000 0.281 54 Q C -0.053 175.998 176.000 0.084 0.000 1.099 54 Q CA -0.707 55.146 55.803 0.083 0.000 0.806 54 Q CB 2.692 31.478 28.738 0.080 0.000 1.419 54 Q HN 0.122 nan 8.270 nan 0.000 0.427 55 V N -2.312 117.648 119.914 0.076 0.000 3.019 55 V HA 0.679 4.801 4.120 0.003 0.000 0.317 55 V C -2.530 173.691 176.094 0.211 0.000 1.094 55 V CA -2.550 59.817 62.300 0.111 0.000 1.000 55 V CB 0.922 32.750 31.823 0.010 0.000 1.060 55 V HN 0.614 nan 8.190 nan 0.000 0.443 56 P HA 0.239 nan 4.420 nan 0.000 0.268 56 P C -0.727 176.664 177.300 0.152 0.000 1.208 56 P CA 0.030 63.269 63.100 0.232 0.000 0.777 56 P CB 0.446 32.185 31.700 0.064 0.000 0.875 57 M N 2.127 121.829 119.600 0.171 0.000 2.446 57 M HA 0.362 4.844 4.480 0.003 0.000 0.294 57 M C -1.997 174.428 176.300 0.207 0.000 1.158 57 M CA -0.943 54.444 55.300 0.146 0.000 0.899 57 M CB 2.436 35.096 32.600 0.099 0.000 1.687 57 M HN 0.009 nan 8.290 nan 0.000 0.455 58 V N 3.936 123.935 119.914 0.141 0.000 2.525 58 V HA 0.395 4.517 4.120 0.003 0.000 0.299 58 V C -0.575 175.583 176.094 0.107 0.000 1.034 58 V CA -0.793 61.582 62.300 0.124 0.000 0.863 58 V CB 1.948 33.801 31.823 0.051 0.000 0.999 58 V HN 0.806 nan 8.190 nan 0.000 0.423 59 E N 4.971 125.258 120.200 0.146 0.000 2.194 59 E HA 0.640 4.992 4.350 0.003 0.000 0.284 59 E C -0.701 175.937 176.600 0.064 0.000 1.035 59 E CA -0.170 56.280 56.400 0.084 0.000 0.836 59 E CB 2.118 31.894 29.700 0.127 0.000 1.070 59 E HN 0.607 nan 8.360 nan 0.000 0.401 60 I N 2.551 123.140 120.570 0.032 0.000 2.685 60 I HA 0.080 4.252 4.170 0.003 0.000 0.289 60 I C -1.366 174.774 176.117 0.038 0.000 1.292 60 I CA -0.487 60.857 61.300 0.073 0.000 1.050 60 I CB 1.458 39.537 38.000 0.131 0.000 1.301 60 I HN 0.397 nan 8.210 nan 0.000 0.425 61 D N 5.901 126.345 120.400 0.075 0.000 2.697 61 D HA -0.188 4.454 4.640 0.003 0.000 0.235 61 D C 1.021 177.318 176.300 -0.005 0.000 1.167 61 D CA 1.802 55.837 54.000 0.057 0.000 0.656 61 D CB -1.159 39.716 40.800 0.126 0.000 1.025 61 D HN 1.279 nan 8.370 nan 0.000 0.419 62 G N -1.306 107.485 108.800 -0.016 0.000 2.168 62 G HA2 -0.361 3.601 3.960 0.003 0.000 0.263 62 G HA3 -0.361 3.601 3.960 0.003 0.000 0.263 62 G C 0.353 175.205 174.900 -0.080 0.000 0.977 62 G CA 0.846 45.921 45.100 -0.042 0.000 0.659 62 G HN 0.483 nan 8.290 nan 0.000 0.533 63 M N -0.423 119.115 119.600 -0.102 0.000 2.508 63 M HA 0.487 4.969 4.480 0.003 0.000 0.327 63 M C 0.044 176.266 176.300 -0.129 0.000 1.160 63 M CA -0.581 54.636 55.300 -0.138 0.000 0.980 63 M CB 1.951 34.430 32.600 -0.200 0.000 1.693 63 M HN -0.053 nan 8.290 nan 0.000 0.452 64 K N 3.104 123.417 120.400 -0.145 0.000 2.299 64 K HA 0.505 4.827 4.320 0.003 0.000 0.268 64 K C -1.294 175.247 176.600 -0.097 0.000 1.075 64 K CA -0.172 56.038 56.287 -0.129 0.000 0.936 64 K CB 0.681 33.057 32.500 -0.206 0.000 1.228 64 K HN 0.589 nan 8.250 nan 0.000 0.454 65 L N 4.476 125.662 121.223 -0.062 0.000 2.264 65 L HA 0.344 4.686 4.340 0.003 0.000 0.289 65 L C 0.149 177.024 176.870 0.008 0.000 1.044 65 L CA -0.881 53.931 54.840 -0.047 0.000 0.807 65 L CB 1.238 43.257 42.059 -0.066 0.000 1.192 65 L HN 0.341 nan 8.230 nan 0.000 0.425 66 V N 0.946 120.875 119.914 0.026 0.000 3.177 66 V HA 0.611 4.733 4.120 0.003 0.000 0.319 66 V C -0.803 175.355 176.094 0.108 0.000 1.125 66 V CA -0.781 61.566 62.300 0.077 0.000 1.029 66 V CB 1.708 33.587 31.823 0.095 0.000 1.119 66 V HN 0.812 nan 8.190 nan 0.000 0.452 67 Q N 0.054 119.927 119.800 0.122 0.000 3.021 67 Q HA -0.139 4.203 4.340 0.003 0.000 0.089 67 Q C 0.925 176.958 176.000 0.054 0.000 1.598 67 Q CA 0.878 56.735 55.803 0.091 0.000 0.366 67 Q CB -1.498 27.302 28.738 0.104 0.000 0.605 67 Q HN 1.178 nan 8.270 nan 0.000 0.321 68 T N 2.281 116.853 114.554 0.030 0.000 2.665 68 T HA -0.236 4.116 4.350 0.003 0.000 0.268 68 T C 1.730 176.428 174.700 -0.004 0.000 1.035 68 T CA 2.011 64.110 62.100 -0.001 0.000 1.151 68 T CB -0.005 68.847 68.868 -0.026 0.000 0.862 68 T HN 0.452 nan 8.240 nan 0.000 0.438 69 R N 0.821 121.323 120.500 0.003 0.000 2.096 69 R HA 0.057 4.399 4.340 0.003 0.000 0.235 69 R C 2.808 179.137 176.300 0.048 0.000 1.127 69 R CA 1.230 57.337 56.100 0.011 0.000 0.968 69 R CB -0.422 29.888 30.300 0.018 0.000 0.861 69 R HN 0.390 nan 8.270 nan 0.000 0.440 70 A N 1.075 123.932 122.820 0.062 0.000 1.897 70 A HA -0.094 4.228 4.320 0.003 0.000 0.215 70 A C 2.111 179.756 177.584 0.102 0.000 1.181 70 A CA 0.975 53.064 52.037 0.086 0.000 0.620 70 A CB -0.380 18.664 19.000 0.073 0.000 0.821 70 A HN 0.147 nan 8.150 nan 0.000 0.443 71 I N -0.199 120.416 120.570 0.074 0.000 2.099 71 I HA -0.308 3.864 4.170 0.003 0.000 0.239 71 I C 2.448 178.632 176.117 0.113 0.000 1.066 71 I CA 1.506 62.857 61.300 0.085 0.000 1.324 71 I CB -0.456 37.569 38.000 0.041 0.000 1.037 71 I HN 0.292 nan 8.210 nan 0.000 0.401 72 L N 0.355 121.612 121.223 0.058 0.000 2.042 72 L HA -0.242 4.100 4.340 0.003 0.000 0.210 72 L C 2.352 179.243 176.870 0.035 0.000 1.076 72 L CA 1.330 56.194 54.840 0.040 0.000 0.749 72 L CB -0.835 41.215 42.059 -0.015 0.000 0.893 72 L HN 0.330 nan 8.230 nan 0.000 0.432 73 N N -0.626 118.109 118.700 0.058 0.000 2.120 73 N HA -0.242 4.500 4.740 0.003 0.000 0.188 73 N C 1.732 177.356 175.510 0.190 0.000 1.024 73 N CA 1.297 54.407 53.050 0.100 0.000 0.852 73 N CB -0.509 38.114 38.487 0.225 0.000 1.003 73 N HN 0.303 nan 8.380 nan 0.000 0.424 74 Y N 1.540 121.884 120.300 0.074 0.000 2.128 74 Y HA -0.089 4.463 4.550 0.003 0.000 0.284 74 Y C 2.142 178.074 175.900 0.054 0.000 1.154 74 Y CA 1.380 59.516 58.100 0.060 0.000 1.149 74 Y CB -0.405 38.078 38.460 0.039 0.000 0.976 74 Y HN -0.006 nan 8.280 nan 0.000 0.505 75 I N -0.186 120.432 120.570 0.081 0.000 2.142 75 I HA -0.325 3.847 4.170 0.003 0.000 0.240 75 I C 2.718 178.869 176.117 0.058 0.000 1.078 75 I CA 1.195 62.543 61.300 0.079 0.000 1.343 75 I CB -0.999 37.096 38.000 0.158 0.000 1.046 75 I HN 0.292 nan 8.210 nan 0.000 0.405 76 A N 0.150 122.981 122.820 0.019 0.000 1.903 76 A HA -0.326 3.996 4.320 0.003 0.000 0.219 76 A C 2.519 180.133 177.584 0.049 0.000 1.191 76 A CA 2.768 54.793 52.037 -0.020 0.000 0.638 76 A CB -1.007 17.843 19.000 -0.250 0.000 0.823 76 A HN 0.453 nan 8.150 nan 0.000 0.451 77 S N -0.930 114.815 115.700 0.075 0.000 2.387 77 S HA -0.149 4.323 4.470 0.003 0.000 0.226 77 S C 2.087 176.599 174.600 -0.147 0.000 1.026 77 S CA 1.679 59.916 58.200 0.061 0.000 0.972 77 S CB -0.311 62.948 63.200 0.099 0.000 0.814 77 S HN 0.602 nan 8.310 nan 0.000 0.477 78 K N -0.634 119.546 120.400 -0.368 0.000 2.063 78 K HA -0.112 4.210 4.320 0.003 0.000 0.208 78 K C 0.565 176.810 176.600 -0.591 0.000 1.048 78 K CA 1.598 57.513 56.287 -0.619 0.000 0.928 78 K CB -0.216 31.677 32.500 -1.013 0.000 0.713 78 K HN 0.532 nan 8.250 nan 0.000 0.442 79 Y N 0.977 121.212 120.300 -0.108 0.000 2.625 79 Y HA 0.244 4.796 4.550 0.003 0.000 0.285 79 Y C -0.237 175.632 175.900 -0.052 0.000 1.168 79 Y CA -0.580 57.478 58.100 -0.070 0.000 1.250 79 Y CB 0.133 38.556 38.460 -0.063 0.000 1.130 79 Y HN 0.116 nan 8.280 nan 0.000 0.526 80 N N 0.392 119.110 118.700 0.030 0.000 2.735 80 N HA -0.218 4.524 4.740 0.003 0.000 0.248 80 N C -0.011 175.519 175.510 0.034 0.000 1.083 80 N CA 0.797 53.862 53.050 0.025 0.000 0.703 80 N CB -1.418 37.072 38.487 0.005 0.000 1.005 80 N HN 0.489 nan 8.380 nan 0.000 0.550 81 L N -1.020 120.232 121.223 0.049 0.000 2.818 81 L HA 0.142 4.484 4.340 0.003 0.000 0.243 81 L C 0.566 177.468 176.870 0.053 0.000 1.185 81 L CA -0.017 54.832 54.840 0.015 0.000 0.988 81 L CB -0.005 42.041 42.059 -0.021 0.000 1.292 81 L HN 0.093 nan 8.230 nan 0.000 0.519 82 Y N 1.285 121.570 120.300 -0.024 0.000 2.774 82 Y HA 0.461 5.013 4.550 0.003 0.000 0.305 82 Y C 1.078 176.965 175.900 -0.022 0.000 1.067 82 Y CA -0.701 57.390 58.100 -0.015 0.000 1.304 82 Y CB -0.247 38.206 38.460 -0.011 0.000 1.209 82 Y HN 0.211 nan 8.280 nan 0.000 0.543 83 G N 1.663 110.553 108.800 0.150 0.000 2.804 83 G HA2 -0.341 3.621 3.960 0.003 0.000 0.230 83 G HA3 -0.341 3.621 3.960 0.003 0.000 0.230 83 G C 0.658 175.563 174.900 0.010 0.000 1.386 83 G CA 0.173 45.308 45.100 0.058 0.000 0.875 83 G HN 0.518 nan 8.290 nan 0.000 0.557 84 K N -0.548 119.843 120.400 -0.014 0.000 2.380 84 K HA 0.464 4.786 4.320 0.003 0.000 0.198 84 K C 0.317 176.891 176.600 -0.042 0.000 1.070 84 K CA 0.853 57.123 56.287 -0.028 0.000 1.040 84 K CB 0.663 33.148 32.500 -0.024 0.000 0.903 84 K HN 0.890 nan 8.250 nan 0.000 0.549 85 D N -0.944 119.427 120.400 -0.049 0.000 2.615 85 D HA 0.079 4.721 4.640 0.003 0.000 0.267 85 D C 0.460 176.714 176.300 -0.076 0.000 1.236 85 D CA -0.902 53.063 54.000 -0.058 0.000 0.839 85 D CB 0.363 41.139 40.800 -0.039 0.000 1.380 85 D HN -0.072 nan 8.370 nan 0.000 0.433 86 I N -0.002 120.522 120.570 -0.076 0.000 2.335 86 I HA -0.238 3.934 4.170 0.003 0.000 0.251 86 I C 1.487 177.563 176.117 -0.068 0.000 1.129 86 I CA 1.188 62.438 61.300 -0.084 0.000 1.402 86 I CB 0.026 37.986 38.000 -0.067 0.000 1.069 86 I HN 0.332 nan 8.210 nan 0.000 0.424 87 K N 0.291 120.662 120.400 -0.048 0.000 2.167 87 K HA -0.128 4.194 4.320 0.003 0.000 0.203 87 K C 1.814 178.389 176.600 -0.041 0.000 1.052 87 K CA 1.017 57.281 56.287 -0.038 0.000 0.956 87 K CB -0.104 32.382 32.500 -0.023 0.000 0.735 87 K HN 0.477 nan 8.250 nan 0.000 0.451 88 E N 0.883 121.062 120.200 -0.035 0.000 2.106 88 E HA -0.131 4.221 4.350 0.003 0.000 0.192 88 E C 2.066 178.652 176.600 -0.023 0.000 0.984 88 E CA 0.818 57.205 56.400 -0.022 0.000 0.806 88 E CB 0.042 29.740 29.700 -0.003 0.000 0.750 88 E HN 0.230 nan 8.360 nan 0.000 0.458 89 R N 0.431 120.903 120.500 -0.048 0.000 2.115 89 R HA -0.067 4.275 4.340 0.003 0.000 0.230 89 R C 2.339 178.632 176.300 -0.012 0.000 1.111 89 R CA 0.924 57.000 56.100 -0.040 0.000 0.976 89 R CB -0.247 29.892 30.300 -0.267 0.000 0.870 89 R HN 0.087 nan 8.270 nan 0.000 0.445 90 A N 1.575 124.363 122.820 -0.053 0.000 1.877 90 A HA -0.125 4.197 4.320 0.003 0.000 0.216 90 A C 2.214 179.728 177.584 -0.118 0.000 1.186 90 A CA 1.092 53.096 52.037 -0.056 0.000 0.620 90 A CB -0.546 18.424 19.000 -0.050 0.000 0.822 90 A HN 0.152 nan 8.150 nan 0.000 0.443 91 L N -0.745 120.366 121.223 -0.187 0.000 2.012 91 L HA -0.202 4.140 4.340 0.003 0.000 0.210 91 L C 2.536 178.988 176.870 -0.696 0.000 1.073 91 L CA 1.454 56.013 54.840 -0.469 0.000 0.748 91 L CB -0.541 41.305 42.059 -0.354 0.000 0.891 91 L HN 0.371 nan 8.230 nan 0.000 0.431 92 I N -0.342 120.072 120.570 -0.260 0.000 2.226 92 I HA -0.294 3.878 4.170 0.003 0.000 0.245 92 I C 2.147 178.295 176.117 0.052 0.000 1.100 92 I CA 1.232 62.506 61.300 -0.043 0.000 1.374 92 I CB -0.327 37.767 38.000 0.156 0.000 1.057 92 I HN 0.260 nan 8.210 nan 0.000 0.413 93 D N 0.301 120.750 120.400 0.081 0.000 2.117 93 D HA -0.211 4.431 4.640 0.003 0.000 0.198 93 D C 2.093 178.454 176.300 0.101 0.000 0.982 93 D CA 1.266 55.342 54.000 0.127 0.000 0.828 93 D CB -0.190 40.688 40.800 0.130 0.000 0.967 93 D HN 0.308 nan 8.370 nan 0.000 0.464 94 M N -0.313 119.305 119.600 0.029 0.000 2.117 94 M HA -0.241 4.241 4.480 0.003 0.000 0.262 94 M C 1.748 178.205 176.300 0.261 0.000 1.065 94 M CA 1.380 56.728 55.300 0.079 0.000 1.114 94 M CB -0.040 32.556 32.600 -0.007 0.000 1.361 94 M HN -0.063 nan 8.290 nan 0.000 0.408 95 Y N 0.812 121.240 120.300 0.213 0.000 2.133 95 Y HA -0.147 4.405 4.550 0.002 0.000 0.287 95 Y C 2.368 178.480 175.900 0.353 0.000 1.134 95 Y CA 1.458 59.781 58.100 0.371 0.000 1.133 95 Y CB -1.481 37.217 38.460 0.396 0.000 0.987 95 Y HN 0.468 nan 8.280 nan 0.000 0.502 96 I N -2.200 118.600 120.570 0.384 0.000 2.676 96 I HA -0.076 4.096 4.170 0.003 0.000 0.259 96 I C 1.754 177.975 176.117 0.173 0.000 1.194 96 I CA 1.416 62.865 61.300 0.248 0.000 1.473 96 I CB -0.254 37.887 38.000 0.236 0.000 1.096 96 I HN -0.021 nan 8.210 nan 0.000 0.443 97 E N 1.937 122.251 120.200 0.190 0.000 2.112 97 E HA -0.034 4.318 4.350 0.003 0.000 0.190 97 E C 2.343 179.056 176.600 0.188 0.000 0.979 97 E CA 1.251 57.738 56.400 0.144 0.000 0.814 97 E CB -0.395 29.379 29.700 0.123 0.000 0.762 97 E HN 0.661 nan 8.360 nan 0.000 0.460 98 G N 1.459 110.437 108.800 0.296 0.000 2.440 98 G HA2 -0.230 3.732 3.960 0.003 0.000 0.218 98 G HA3 -0.230 3.732 3.960 0.003 0.000 0.218 98 G C 1.755 176.845 174.900 0.317 0.000 1.154 98 G CA 0.652 46.008 45.100 0.427 0.000 0.767 98 G HN 0.189 nan 8.290 nan 0.000 0.552 99 I N 1.287 122.026 120.570 0.282 0.000 2.202 99 I HA -0.126 4.046 4.170 0.003 0.000 0.242 99 I C 3.269 179.360 176.117 -0.043 0.000 1.091 99 I CA 0.977 62.313 61.300 0.061 0.000 1.368 99 I CB -0.196 37.797 38.000 -0.011 0.000 1.058 99 I HN 0.232 nan 8.210 nan 0.000 0.410 100 A N 0.359 123.173 122.820 -0.011 0.000 1.972 100 A HA -0.225 4.097 4.320 0.003 0.000 0.219 100 A C 1.922 179.484 177.584 -0.037 0.000 1.169 100 A CA 1.913 53.925 52.037 -0.041 0.000 0.635 100 A CB -0.550 18.427 19.000 -0.037 0.000 0.810 100 A HN 0.332 nan 8.150 nan 0.000 0.446 101 D N -0.320 120.071 120.400 -0.014 0.000 2.092 101 D HA -0.149 4.493 4.640 0.003 0.000 0.193 101 D C 1.855 178.078 176.300 -0.128 0.000 0.994 101 D CA 1.336 55.325 54.000 -0.019 0.000 0.828 101 D CB -0.499 40.353 40.800 0.088 0.000 0.963 101 D HN 0.302 nan 8.370 nan 0.000 0.450 102 L N 1.010 122.023 121.223 -0.349 0.000 1.989 102 L HA -0.045 4.297 4.340 0.003 0.000 0.211 102 L C 2.293 179.058 176.870 -0.176 0.000 1.071 102 L CA 2.268 56.855 54.840 -0.421 0.000 0.749 102 L CB -1.193 40.456 42.059 -0.684 0.000 0.890 102 L HN 0.109 nan 8.230 nan 0.000 0.431 103 G N -1.499 107.228 108.800 -0.123 0.000 2.450 103 G HA2 -0.346 3.616 3.960 0.003 0.000 0.220 103 G HA3 -0.346 3.616 3.960 0.003 0.000 0.220 103 G C 1.485 176.371 174.900 -0.024 0.000 1.130 103 G CA 0.942 46.019 45.100 -0.039 0.000 0.760 103 G HN 0.472 nan 8.290 nan 0.000 0.557 104 E N 0.380 120.563 120.200 -0.029 0.000 2.118 104 E HA -0.097 4.255 4.350 0.003 0.000 0.195 104 E C 2.557 179.163 176.600 0.010 0.000 0.992 104 E CA 1.128 57.527 56.400 -0.002 0.000 0.804 104 E CB -0.295 29.403 29.700 -0.002 0.000 0.741 104 E HN 0.520 nan 8.360 nan 0.000 0.458 105 M N -0.629 118.964 119.600 -0.011 0.000 2.175 105 M HA -0.059 4.423 4.480 0.003 0.000 0.264 105 M C 2.099 178.401 176.300 0.003 0.000 1.063 105 M CA 1.136 56.436 55.300 0.001 0.000 1.119 105 M CB -0.193 32.398 32.600 -0.015 0.000 1.377 105 M HN 0.126 nan 8.290 nan 0.000 0.415 106 I N 0.079 120.641 120.570 -0.014 0.000 2.315 106 I HA -0.237 3.935 4.170 0.003 0.000 0.248 106 I C 2.155 178.255 176.117 -0.029 0.000 1.117 106 I CA 1.137 62.421 61.300 -0.027 0.000 1.404 106 I CB -0.257 37.728 38.000 -0.025 0.000 1.071 106 I HN 0.202 nan 8.210 nan 0.000 0.419 107 I N -0.147 120.427 120.570 0.007 0.000 2.315 107 I HA -0.263 3.909 4.170 0.003 0.000 0.248 107 I C 2.270 178.491 176.117 0.173 0.000 1.117 107 I CA 1.137 62.481 61.300 0.073 0.000 1.404 107 I CB -0.133 37.931 38.000 0.106 0.000 1.071 107 I HN 0.211 nan 8.210 nan 0.000 0.419 108 M N -0.682 119.012 119.600 0.157 0.000 2.447 108 M HA -0.022 4.460 4.480 0.003 0.000 0.264 108 M C 2.150 178.552 176.300 0.171 0.000 1.095 108 M CA 0.971 56.426 55.300 0.258 0.000 1.125 108 M CB -1.023 31.674 32.600 0.161 0.000 1.389 108 M HN 0.184 nan 8.290 nan 0.000 0.459 109 L N 1.716 122.966 121.223 0.045 0.000 2.051 109 L HA -0.150 4.192 4.340 0.003 0.000 0.214 109 L C -0.906 175.918 176.870 -0.077 0.000 1.076 109 L CA 2.366 57.200 54.840 -0.009 0.000 0.758 109 L CB -1.775 40.266 42.059 -0.031 0.000 0.890 109 L HN 0.143 nan 8.230 nan 0.000 0.433 110 P HA -0.023 nan 4.420 nan 0.000 0.245 110 P C 0.628 177.617 177.300 -0.519 0.000 1.212 110 P CA 1.025 63.888 63.100 -0.395 0.000 0.774 110 P CB -0.060 31.312 31.700 -0.547 0.000 0.999 111 F N -1.388 118.571 119.950 0.015 0.000 2.717 111 F HA 0.107 4.635 4.527 0.003 0.000 0.297 111 F C 1.524 177.381 175.800 0.096 0.000 1.113 111 F CA -0.532 57.482 58.000 0.023 0.000 1.319 111 F CB -1.045 37.924 39.000 -0.051 0.000 1.097 111 F HN -0.069 nan 8.300 nan 0.000 0.595 112 C N 0.949 120.368 119.300 0.199 0.000 2.649 112 C HA 0.407 4.869 4.460 0.003 0.000 0.377 112 C C -1.996 173.069 174.990 0.124 0.000 1.321 112 C CA -2.018 57.089 59.018 0.148 0.000 2.368 112 C CB -0.286 27.512 27.740 0.095 0.000 2.597 112 C HN 0.060 nan 8.230 nan 0.000 0.678 113 P HA 0.187 nan 4.420 nan 0.000 0.266 113 P C -1.865 175.466 177.300 0.052 0.000 1.195 113 P CA -0.705 62.440 63.100 0.074 0.000 0.768 113 P CB -0.094 31.637 31.700 0.052 0.000 0.838 114 P HA -0.253 nan 4.420 nan 0.000 0.216 114 P C 1.391 178.704 177.300 0.022 0.000 1.157 114 P CA 1.592 64.709 63.100 0.028 0.000 0.880 114 P CB -0.273 31.440 31.700 0.021 0.000 0.791 115 E N 0.531 120.744 120.200 0.020 0.000 2.333 115 E HA -0.216 4.136 4.350 0.003 0.000 0.198 115 E C 1.249 177.860 176.600 0.018 0.000 1.007 115 E CA 1.349 57.759 56.400 0.016 0.000 0.845 115 E CB -0.790 28.918 29.700 0.014 0.000 0.766 115 E HN 0.395 nan 8.360 nan 0.000 0.507 116 E N 0.290 120.505 120.200 0.024 0.000 2.472 116 E HA 0.072 4.424 4.350 0.003 0.000 0.196 116 E C 1.730 178.343 176.600 0.022 0.000 1.033 116 E CA -0.185 56.230 56.400 0.025 0.000 0.886 116 E CB 0.271 29.990 29.700 0.032 0.000 0.944 116 E HN 0.154 nan 8.360 nan 0.000 0.492 117 K N 0.962 121.374 120.400 0.020 0.000 2.057 117 K HA -0.157 4.165 4.320 0.003 0.000 0.206 117 K C 0.890 177.495 176.600 0.009 0.000 1.050 117 K CA 1.571 57.867 56.287 0.014 0.000 0.935 117 K CB 0.185 32.690 32.500 0.009 0.000 0.715 117 K HN 0.036 nan 8.250 nan 0.000 0.439 118 D N 0.293 120.699 120.400 0.009 0.000 2.149 118 D HA -0.095 4.546 4.640 0.003 0.000 0.201 118 D C 1.716 178.021 176.300 0.008 0.000 0.972 118 D CA 1.114 55.118 54.000 0.007 0.000 0.835 118 D CB -0.128 40.676 40.800 0.007 0.000 0.966 118 D HN 0.222 nan 8.370 nan 0.000 0.476 119 A N 1.402 124.229 122.820 0.011 0.000 1.859 119 A HA -0.262 4.060 4.320 0.003 0.000 0.217 119 A C 2.006 179.598 177.584 0.013 0.000 1.198 119 A CA 1.588 53.632 52.037 0.012 0.000 0.629 119 A CB -0.457 18.551 19.000 0.014 0.000 0.830 119 A HN 0.054 nan 8.150 nan 0.000 0.446 120 K N -1.043 119.366 120.400 0.015 0.000 2.097 120 K HA -0.132 4.190 4.320 0.003 0.000 0.206 120 K C 1.931 178.536 176.600 0.008 0.000 1.049 120 K CA 1.322 57.618 56.287 0.015 0.000 0.933 120 K CB -0.459 32.053 32.500 0.020 0.000 0.717 120 K HN 0.404 nan 8.250 nan 0.000 0.442 121 L N 1.232 122.458 121.223 0.004 0.000 2.017 121 L HA -0.090 4.252 4.340 0.003 0.000 0.208 121 L C 2.228 179.096 176.870 -0.003 0.000 1.073 121 L CA 1.816 56.655 54.840 -0.002 0.000 0.745 121 L CB -0.881 41.177 42.059 -0.002 0.000 0.894 121 L HN 0.103 nan 8.230 nan 0.000 0.432 122 A N -0.878 121.943 122.820 0.002 0.000 1.972 122 A HA -0.180 4.142 4.320 0.003 0.000 0.219 122 A C 2.198 179.785 177.584 0.004 0.000 1.169 122 A CA 1.782 53.821 52.037 0.003 0.000 0.635 122 A CB -0.877 18.126 19.000 0.006 0.000 0.810 122 A HN 0.470 nan 8.150 nan 0.000 0.446 123 L N 0.018 121.246 121.223 0.008 0.000 2.005 123 L HA -0.083 4.259 4.340 0.003 0.000 0.207 123 L C 2.230 179.108 176.870 0.013 0.000 1.072 123 L CA 1.738 56.586 54.840 0.014 0.000 0.744 123 L CB -0.712 41.358 42.059 0.019 0.000 0.895 123 L HN 0.425 nan 8.230 nan 0.000 0.433 124 I N -0.258 120.314 120.570 0.004 0.000 2.091 124 I HA -0.404 3.768 4.170 0.003 0.000 0.239 124 I C 2.522 178.620 176.117 -0.032 0.000 1.061 124 I CA 1.806 63.099 61.300 -0.011 0.000 1.317 124 I CB -0.464 37.521 38.000 -0.024 0.000 1.031 124 I HN 0.255 nan 8.210 nan 0.000 0.401 125 K N 0.111 120.489 120.400 -0.037 0.000 2.059 125 K HA -0.284 4.038 4.320 0.003 0.000 0.212 125 K C 2.149 178.722 176.600 -0.045 0.000 1.050 125 K CA 1.926 58.180 56.287 -0.055 0.000 0.927 125 K CB -0.224 32.258 32.500 -0.029 0.000 0.714 125 K HN 0.165 nan 8.250 nan 0.000 0.447 126 E N 0.909 121.101 120.200 -0.013 0.000 2.110 126 E HA -0.127 4.225 4.350 0.003 0.000 0.193 126 E C 1.646 178.252 176.600 0.010 0.000 0.988 126 E CA 1.413 57.814 56.400 0.002 0.000 0.804 126 E CB 0.120 29.826 29.700 0.010 0.000 0.745 126 E HN 0.178 nan 8.360 nan 0.000 0.458 127 K N -0.223 120.196 120.400 0.031 0.000 2.097 127 K HA -0.057 4.265 4.320 0.003 0.000 0.205 127 K C 2.154 178.822 176.600 0.114 0.000 1.050 127 K CA 1.105 57.453 56.287 0.101 0.000 0.938 127 K CB -0.156 32.469 32.500 0.208 0.000 0.718 127 K HN 0.148 nan 8.250 nan 0.000 0.442 128 I N 1.072 121.620 120.570 -0.037 0.000 2.099 128 I HA -0.332 3.840 4.170 0.003 0.000 0.239 128 I C 2.401 178.354 176.117 -0.273 0.000 1.066 128 I CA 1.303 62.413 61.300 -0.316 0.000 1.324 128 I CB -0.163 37.458 38.000 -0.631 0.000 1.037 128 I HN 0.055 nan 8.210 nan 0.000 0.401 129 K N 0.821 121.154 120.400 -0.111 0.000 2.097 129 K HA -0.091 4.231 4.320 0.003 0.000 0.205 129 K C 1.657 178.348 176.600 0.152 0.000 1.050 129 K CA 1.403 57.743 56.287 0.088 0.000 0.938 129 K CB 0.007 32.569 32.500 0.102 0.000 0.718 129 K HN 0.248 nan 8.250 nan 0.000 0.442 130 N N -0.853 117.884 118.700 0.062 0.000 2.368 130 N HA 0.038 4.780 4.740 0.003 0.000 0.178 130 N C 1.353 176.856 175.510 -0.010 0.000 1.076 130 N CA 0.443 53.521 53.050 0.046 0.000 0.889 130 N CB 0.543 39.042 38.487 0.020 0.000 1.040 130 N HN 0.144 nan 8.380 nan 0.000 0.463 131 R N -0.926 119.537 120.500 -0.063 0.000 2.207 131 R HA 0.166 4.508 4.340 0.003 0.000 0.184 131 R C 1.407 177.560 176.300 -0.245 0.000 1.280 131 R CA 0.125 56.086 56.100 -0.233 0.000 1.166 131 R CB -0.160 29.882 30.300 -0.430 0.000 1.116 131 R HN -0.081 nan 8.270 nan 0.000 0.494 132 Y N -0.015 120.278 120.300 -0.012 0.000 2.184 132 Y HA -0.062 4.490 4.550 0.003 0.000 0.290 132 Y C 2.074 178.092 175.900 0.197 0.000 1.129 132 Y CA 1.218 59.361 58.100 0.070 0.000 1.144 132 Y CB -0.281 38.275 38.460 0.160 0.000 0.995 132 Y HN 0.069 nan 8.280 nan 0.000 0.513 133 F N -0.096 119.816 119.950 -0.063 0.000 2.102 133 F HA -0.102 4.427 4.527 0.003 0.000 0.298 133 F C -0.454 175.078 175.800 -0.447 0.000 1.105 133 F CA 0.547 58.257 58.000 -0.482 0.000 1.239 133 F CB -2.396 35.885 39.000 -1.198 0.000 0.991 133 F HN 0.039 nan 8.300 nan 0.000 0.474 134 P HA -0.198 nan 4.420 nan 0.000 0.215 134 P C 1.663 178.965 177.300 0.003 0.000 1.157 134 P CA 2.549 65.748 63.100 0.165 0.000 0.874 134 P CB -0.211 31.573 31.700 0.140 0.000 0.790 135 A N -1.464 121.277 122.820 -0.131 0.000 1.877 135 A HA -0.193 4.129 4.320 0.003 0.000 0.216 135 A C 1.968 179.335 177.584 -0.361 0.000 1.186 135 A CA 1.646 53.501 52.037 -0.304 0.000 0.620 135 A CB -1.777 16.920 19.000 -0.506 0.000 0.822 135 A HN 0.087 nan 8.150 nan 0.000 0.443 136 F N -0.348 119.536 119.950 -0.109 0.000 2.259 136 F HA 0.007 4.536 4.527 0.003 0.000 0.298 136 F C 2.284 177.972 175.800 -0.188 0.000 1.088 136 F CA 1.335 59.217 58.000 -0.196 0.000 1.358 136 F CB -0.523 38.356 39.000 -0.203 0.000 1.040 136 F HN 0.314 nan 8.300 nan 0.000 0.505 137 E N 1.175 121.388 120.200 0.021 0.000 2.038 137 E HA -0.251 4.101 4.350 0.003 0.000 0.195 137 E C 2.227 178.823 176.600 -0.007 0.000 1.000 137 E CA 1.711 58.139 56.400 0.046 0.000 0.803 137 E CB -0.250 29.599 29.700 0.249 0.000 0.750 137 E HN 0.255 nan 8.360 nan 0.000 0.448 138 K N -0.219 120.171 120.400 -0.017 0.000 2.089 138 K HA -0.197 4.125 4.320 0.003 0.000 0.210 138 K C 1.982 178.512 176.600 -0.117 0.000 1.048 138 K CA 1.812 58.066 56.287 -0.054 0.000 0.926 138 K CB -0.236 32.229 32.500 -0.058 0.000 0.714 138 K HN 0.116 nan 8.250 nan 0.000 0.448 139 V N 1.508 121.325 119.914 -0.162 0.000 2.343 139 V HA -0.246 3.876 4.120 0.003 0.000 0.247 139 V C 2.308 178.124 176.094 -0.463 0.000 1.051 139 V CA 1.698 63.851 62.300 -0.244 0.000 1.036 139 V CB -0.317 31.346 31.823 -0.267 0.000 0.654 139 V HN 0.340 nan 8.190 nan 0.000 0.451 140 L N -0.393 120.640 121.223 -0.317 0.000 2.156 140 L HA -0.107 4.235 4.340 0.003 0.000 0.208 140 L C 2.550 179.269 176.870 -0.252 0.000 1.095 140 L CA 1.180 55.828 54.840 -0.320 0.000 0.770 140 L CB -0.512 41.491 42.059 -0.094 0.000 0.914 140 L HN 0.273 nan 8.230 nan 0.000 0.439 141 K N 0.419 120.724 120.400 -0.157 0.000 2.025 141 K HA -0.092 4.230 4.320 0.003 0.000 0.207 141 K C 2.168 178.719 176.600 -0.082 0.000 1.049 141 K CA 1.758 57.998 56.287 -0.080 0.000 0.933 141 K CB -0.375 32.099 32.500 -0.042 0.000 0.714 141 K HN 0.032 nan 8.250 nan 0.000 0.438 142 S N 0.333 115.958 115.700 -0.124 0.000 2.359 142 S HA -0.193 4.279 4.470 0.003 0.000 0.222 142 S C 1.723 176.320 174.600 -0.004 0.000 1.038 142 S CA 1.875 60.034 58.200 -0.068 0.000 1.051 142 S CB -0.733 62.426 63.200 -0.068 0.000 0.944 142 S HN 0.771 nan 8.310 nan 0.000 0.433 143 H N -0.484 118.607 119.070 0.035 0.000 2.548 143 H HA 0.420 4.977 4.556 0.002 0.000 0.265 143 H C 1.408 176.754 175.328 0.031 0.000 0.969 143 H CA 0.437 56.509 56.048 0.040 0.000 1.155 143 H CB -0.882 28.916 29.762 0.059 0.000 1.394 143 H HN 0.379 nan 8.280 nan 0.000 0.570 144 G N 0.029 108.988 108.800 0.265 0.000 2.196 144 G HA2 -0.385 3.577 3.960 0.003 0.000 0.268 144 G HA3 -0.385 3.577 3.960 0.003 0.000 0.268 144 G C 0.243 175.269 174.900 0.211 0.000 0.975 144 G CA 0.678 45.889 45.100 0.185 0.000 0.648 144 G HN 0.618 nan 8.290 nan 0.000 0.538 145 Q N -0.218 119.801 119.800 0.367 0.000 2.317 145 Q HA 0.441 4.782 4.340 0.003 0.000 0.229 145 Q C 0.682 176.721 176.000 0.065 0.000 0.984 145 Q CA -0.283 55.565 55.803 0.076 0.000 0.911 145 Q CB 0.547 29.153 28.738 -0.220 0.000 1.217 145 Q HN 0.145 nan 8.270 nan 0.000 0.501 146 D N -0.364 119.994 120.400 -0.069 0.000 2.312 146 D HA -0.027 4.615 4.640 0.003 0.000 0.211 146 D C -0.493 175.469 176.300 -0.563 0.000 0.964 146 D CA 1.146 54.954 54.000 -0.320 0.000 0.877 146 D CB 0.199 40.706 40.800 -0.488 0.000 0.924 146 D HN 0.304 nan 8.370 nan 0.000 0.515 147 Y N -0.881 119.438 120.300 0.032 0.000 2.598 147 Y HA 0.335 4.886 4.550 0.002 0.000 0.340 147 Y C 1.257 177.226 175.900 0.115 0.000 1.038 147 Y CA -0.912 57.213 58.100 0.042 0.000 1.100 147 Y CB 1.272 39.737 38.460 0.008 0.000 1.281 147 Y HN -0.368 nan 8.280 nan 0.000 0.488 148 L N 0.397 121.810 121.223 0.316 0.000 2.056 148 L HA 0.006 4.348 4.340 0.003 0.000 0.207 148 L C -0.311 176.836 176.870 0.461 0.000 1.078 148 L CA 1.050 56.108 54.840 0.363 0.000 0.749 148 L CB -0.043 42.177 42.059 0.268 0.000 0.901 148 L HN 0.318 nan 8.230 nan 0.000 0.433 149 V N -1.291 118.809 119.914 0.310 0.000 2.760 149 V HA 0.520 4.642 4.120 0.003 0.000 0.309 149 V C 0.579 176.729 176.094 0.092 0.000 1.077 149 V CA -0.242 62.195 62.300 0.229 0.000 0.910 149 V CB 1.416 33.373 31.823 0.224 0.000 1.008 149 V HN 0.365 nan 8.190 nan 0.000 0.424 150 G N 4.123 112.945 108.800 0.037 0.000 2.168 150 G HA2 -0.341 3.621 3.960 0.003 0.000 0.257 150 G HA3 -0.341 3.621 3.960 0.003 0.000 0.257 150 G C 0.620 175.504 174.900 -0.026 0.000 0.997 150 G CA 0.988 46.087 45.100 -0.003 0.000 0.708 150 G HN 1.548 nan 8.290 nan 0.000 0.520 151 N N -1.568 117.114 118.700 -0.029 0.000 2.693 151 N HA -0.224 4.518 4.740 0.003 0.000 0.249 151 N C 0.440 175.974 175.510 0.041 0.000 1.119 151 N CA 2.696 55.763 53.050 0.029 0.000 0.717 151 N CB -0.796 37.685 38.487 -0.009 0.000 1.071 151 N HN 1.397 nan 8.380 nan 0.000 0.555 152 K N -2.158 118.157 120.400 -0.141 0.000 2.499 152 K HA 0.605 4.927 4.320 0.003 0.000 0.277 152 K C -0.796 175.265 176.600 -0.899 0.000 1.025 152 K CA -1.171 54.762 56.287 -0.590 0.000 0.900 152 K CB 0.534 32.843 32.500 -0.319 0.000 1.494 152 K HN -0.014 nan 8.250 nan 0.000 0.442 153 L N 1.915 122.452 121.223 -1.144 0.000 2.455 153 L HA 0.336 4.678 4.340 0.003 0.000 0.272 153 L C -0.540 176.188 176.870 -0.237 0.000 1.174 153 L CA 1.082 55.532 54.840 -0.650 0.000 0.869 153 L CB 0.634 42.463 42.059 -0.384 0.000 1.130 153 L HN 0.865 nan 8.230 nan 0.000 0.474 154 S N 4.224 119.870 115.700 -0.090 0.000 2.697 154 S HA 0.524 4.996 4.470 0.003 0.000 0.289 154 S C 0.815 175.359 174.600 -0.093 0.000 1.149 154 S CA -0.390 57.778 58.200 -0.054 0.000 0.850 154 S CB 1.228 64.434 63.200 0.009 0.000 1.151 154 S HN 0.812 nan 8.310 nan 0.000 0.491 155 R N 0.052 120.456 120.500 -0.160 0.000 2.200 155 R HA -0.016 4.326 4.340 0.003 0.000 0.234 155 R C 1.780 177.794 176.300 -0.478 0.000 1.127 155 R CA 1.477 57.343 56.100 -0.391 0.000 0.989 155 R CB -0.995 29.062 30.300 -0.406 0.000 0.869 155 R HN 0.627 nan 8.270 nan 0.000 0.459 156 A N 1.868 124.598 122.820 -0.150 0.000 1.929 156 A HA -0.109 4.213 4.320 0.003 0.000 0.216 156 A C 1.557 179.094 177.584 -0.079 0.000 1.176 156 A CA 1.346 53.369 52.037 -0.022 0.000 0.628 156 A CB -0.180 18.942 19.000 0.203 0.000 0.816 156 A HN 0.356 nan 8.150 nan 0.000 0.444 157 D N 0.418 120.795 120.400 -0.038 0.000 2.117 157 D HA -0.129 4.513 4.640 0.003 0.000 0.198 157 D C 1.898 178.147 176.300 -0.085 0.000 0.982 157 D CA 1.120 55.106 54.000 -0.023 0.000 0.828 157 D CB -0.286 40.587 40.800 0.121 0.000 0.967 157 D HN 0.308 nan 8.370 nan 0.000 0.464 158 I N 1.692 122.183 120.570 -0.131 0.000 2.127 158 I HA -0.236 3.936 4.170 0.003 0.000 0.241 158 I C 2.332 178.310 176.117 -0.230 0.000 1.075 158 I CA 1.490 62.704 61.300 -0.142 0.000 1.334 158 I CB -1.642 36.244 38.000 -0.190 0.000 1.040 158 I HN 0.120 nan 8.210 nan 0.000 0.405 159 H N -0.017 118.945 119.070 -0.179 0.000 2.423 159 H HA -0.052 4.506 4.556 0.003 0.000 0.297 159 H C 2.134 177.257 175.328 -0.342 0.000 1.075 159 H CA 0.837 56.724 56.048 -0.268 0.000 1.342 159 H CB -0.479 29.176 29.762 -0.179 0.000 1.395 159 H HN 0.182 nan 8.280 nan 0.000 0.530 160 L N 0.623 121.713 121.223 -0.221 0.000 1.994 160 L HA -0.116 4.226 4.340 0.003 0.000 0.208 160 L C 2.342 179.015 176.870 -0.328 0.000 1.071 160 L CA 1.227 55.856 54.840 -0.351 0.000 0.745 160 L CB -0.814 40.973 42.059 -0.453 0.000 0.892 160 L HN -0.018 nan 8.230 nan 0.000 0.431 161 V N -0.069 119.683 119.914 -0.270 0.000 2.358 161 V HA -0.291 3.831 4.120 0.003 0.000 0.246 161 V C 2.551 178.440 176.094 -0.342 0.000 1.047 161 V CA 1.783 63.968 62.300 -0.192 0.000 1.035 161 V CB -0.757 31.073 31.823 0.011 0.000 0.658 161 V HN 0.632 nan 8.190 nan 0.000 0.452 162 E N 0.183 119.865 120.200 -0.864 0.000 2.086 162 E HA -0.338 4.014 4.350 0.003 0.000 0.205 162 E C 2.138 178.057 176.600 -1.135 0.000 1.027 162 E CA 2.292 57.746 56.400 -1.577 0.000 0.830 162 E CB -0.241 28.421 29.700 -1.731 0.000 0.751 162 E HN 0.470 nan 8.360 nan 0.000 0.456 163 L N 0.746 121.555 121.223 -0.690 0.000 2.141 163 L HA -0.083 4.259 4.340 0.003 0.000 0.209 163 L C 2.121 178.863 176.870 -0.213 0.000 1.094 163 L CA 1.360 55.957 54.840 -0.405 0.000 0.763 163 L CB -0.321 41.627 42.059 -0.185 0.000 0.908 163 L HN 0.239 nan 8.230 nan 0.000 0.437 164 L N -1.705 119.392 121.223 -0.210 0.000 2.046 164 L HA -0.247 4.095 4.340 0.003 0.000 0.208 164 L C 2.504 179.281 176.870 -0.154 0.000 1.077 164 L CA 1.441 56.198 54.840 -0.138 0.000 0.747 164 L CB -0.854 41.052 42.059 -0.256 0.000 0.896 164 L HN 0.250 nan 8.230 nan 0.000 0.432 165 Y N -0.787 119.413 120.300 -0.166 0.000 2.128 165 Y HA -0.305 4.247 4.550 0.003 0.000 0.284 165 Y C 2.595 178.529 175.900 0.056 0.000 1.154 165 Y CA 1.869 59.939 58.100 -0.050 0.000 1.149 165 Y CB -0.669 37.787 38.460 -0.007 0.000 0.976 165 Y HN 0.069 nan 8.280 nan 0.000 0.505 166 Y N -1.568 118.829 120.300 0.163 0.000 2.274 166 Y HA -0.167 4.385 4.550 0.004 0.000 0.290 166 Y C 2.463 178.398 175.900 0.059 0.000 1.145 166 Y CA 0.401 58.557 58.100 0.093 0.000 1.203 166 Y CB -1.372 37.110 38.460 0.036 0.000 0.984 166 Y HN -0.064 nan 8.280 nan 0.000 0.533 167 V N -0.036 119.990 119.914 0.187 0.000 2.453 167 V HA -0.221 3.901 4.120 0.003 0.000 0.247 167 V C 2.328 178.485 176.094 0.105 0.000 1.048 167 V CA 1.782 64.155 62.300 0.122 0.000 1.049 167 V CB -0.457 31.459 31.823 0.154 0.000 0.672 167 V HN 0.358 nan 8.190 nan 0.000 0.457 168 E N 0.331 120.586 120.200 0.092 0.000 2.097 168 E HA -0.293 4.059 4.350 0.003 0.000 0.196 168 E C 2.135 178.788 176.600 0.089 0.000 1.000 168 E CA 1.837 58.276 56.400 0.065 0.000 0.804 168 E CB -0.017 29.685 29.700 0.004 0.000 0.740 168 E HN 0.728 nan 8.360 nan 0.000 0.454 169 E N -0.132 120.146 120.200 0.129 0.000 2.072 169 E HA -0.192 4.160 4.350 0.003 0.000 0.191 169 E C 2.097 178.742 176.600 0.075 0.000 0.985 169 E CA 0.726 57.195 56.400 0.115 0.000 0.801 169 E CB 0.020 29.808 29.700 0.147 0.000 0.750 169 E HN 0.169 nan 8.360 nan 0.000 0.452 170 L N 0.708 121.974 121.223 0.071 0.000 2.005 170 L HA -0.040 4.302 4.340 0.003 0.000 0.207 170 L C 0.491 177.382 176.870 0.034 0.000 1.072 170 L CA 1.506 56.370 54.840 0.040 0.000 0.744 170 L CB -0.149 41.927 42.059 0.028 0.000 0.895 170 L HN 0.071 nan 8.230 nan 0.000 0.433 171 D N -3.072 117.352 120.400 0.041 0.000 2.726 171 D HA 0.098 4.740 4.640 0.003 0.000 0.203 171 D C 0.335 176.667 176.300 0.053 0.000 1.297 171 D CA 0.454 54.477 54.000 0.039 0.000 0.863 171 D CB 1.052 41.868 40.800 0.026 0.000 1.669 171 D HN -0.002 nan 8.370 nan 0.000 0.561 172 S N 1.184 116.915 115.700 0.052 0.000 2.558 172 S HA -0.010 4.462 4.470 0.003 0.000 0.217 172 S C 1.433 176.074 174.600 0.069 0.000 0.975 172 S CA 0.658 58.893 58.200 0.058 0.000 0.912 172 S CB -0.192 63.033 63.200 0.043 0.000 0.776 172 S HN 0.386 nan 8.310 nan 0.000 0.526 173 S N 1.044 116.784 115.700 0.067 0.000 2.593 173 S HA 0.287 4.759 4.470 0.003 0.000 0.217 173 S C 1.442 176.114 174.600 0.120 0.000 0.966 173 S CA -0.224 58.022 58.200 0.076 0.000 0.914 173 S CB -0.643 62.588 63.200 0.052 0.000 0.776 173 S HN 0.482 nan 8.310 nan 0.000 0.523 174 L N 0.639 121.951 121.223 0.148 0.000 2.044 174 L HA 0.223 4.565 4.340 0.003 0.000 0.205 174 L C 2.379 179.532 176.870 0.472 0.000 1.075 174 L CA 1.108 56.078 54.840 0.216 0.000 0.747 174 L CB -0.355 41.753 42.059 0.083 0.000 0.903 174 L HN 0.339 nan 8.230 nan 0.000 0.435 175 I N -0.081 120.768 120.570 0.465 0.000 3.334 175 I HA -0.200 3.972 4.170 0.003 0.000 0.282 175 I C 2.425 178.749 176.117 0.345 0.000 1.313 175 I CA 0.600 62.182 61.300 0.469 0.000 1.396 175 I CB 0.075 38.181 38.000 0.176 0.000 1.054 175 I HN 0.338 nan 8.210 nan 0.000 0.495 176 S N -0.674 115.164 115.700 0.231 0.000 2.368 176 S HA -0.146 4.326 4.470 0.003 0.000 0.225 176 S C 1.805 176.406 174.600 0.002 0.000 1.030 176 S CA 1.450 59.704 58.200 0.089 0.000 0.999 176 S CB -0.511 62.722 63.200 0.055 0.000 0.844 176 S HN 0.407 nan 8.310 nan 0.000 0.459 177 S N 0.935 116.572 115.700 -0.106 0.000 2.720 177 S HA 0.339 4.811 4.470 0.003 0.000 0.222 177 S C -0.682 173.558 174.600 -0.601 0.000 0.958 177 S CA -0.094 57.884 58.200 -0.369 0.000 0.943 177 S CB -0.500 62.398 63.200 -0.503 0.000 0.779 177 S HN 0.531 nan 8.310 nan 0.000 0.526 178 F N 0.971 120.929 119.950 0.014 0.000 2.449 178 F HA 0.367 4.896 4.527 0.003 0.000 0.344 178 F C -1.992 173.768 175.800 -0.067 0.000 1.180 178 F CA -2.405 55.578 58.000 -0.029 0.000 1.209 178 F CB 0.938 39.904 39.000 -0.057 0.000 1.440 178 F HN -0.046 nan 8.300 nan 0.000 0.526 179 P HA -0.221 nan 4.420 nan 0.000 0.215 179 P C 1.816 179.115 177.300 -0.002 0.000 1.163 179 P CA 1.747 64.850 63.100 0.006 0.000 0.894 179 P CB 0.297 31.989 31.700 -0.012 0.000 0.791 180 L N -2.099 119.127 121.223 0.005 0.000 2.156 180 L HA -0.106 4.236 4.340 0.003 0.000 0.208 180 L C 2.554 179.384 176.870 -0.066 0.000 1.095 180 L CA 0.945 55.769 54.840 -0.026 0.000 0.770 180 L CB -0.891 41.156 42.059 -0.019 0.000 0.914 180 L HN -0.074 nan 8.230 nan 0.000 0.439 181 L N -0.437 120.735 121.223 -0.084 0.000 2.046 181 L HA -0.221 4.121 4.340 0.003 0.000 0.208 181 L C 2.714 179.482 176.870 -0.171 0.000 1.077 181 L CA 1.364 56.082 54.840 -0.204 0.000 0.747 181 L CB -0.486 41.329 42.059 -0.407 0.000 0.896 181 L HN 0.222 nan 8.230 nan 0.000 0.432 182 K N -0.019 120.319 120.400 -0.104 0.000 2.009 182 K HA -0.211 4.111 4.320 0.003 0.000 0.210 182 K C 2.207 178.761 176.600 -0.078 0.000 1.049 182 K CA 1.597 57.833 56.287 -0.085 0.000 0.929 182 K CB -0.247 32.229 32.500 -0.041 0.000 0.714 182 K HN 0.296 nan 8.250 nan 0.000 0.440 183 A N 1.402 124.183 122.820 -0.064 0.000 1.883 183 A HA -0.189 4.133 4.320 0.003 0.000 0.217 183 A C 2.077 179.616 177.584 -0.076 0.000 1.186 183 A CA 1.312 53.313 52.037 -0.059 0.000 0.624 183 A CB -0.665 18.304 19.000 -0.052 0.000 0.822 183 A HN 0.277 nan 8.150 nan 0.000 0.444 184 L N 0.133 121.298 121.223 -0.096 0.000 2.013 184 L HA -0.208 4.134 4.340 0.003 0.000 0.212 184 L C 2.337 179.161 176.870 -0.077 0.000 1.073 184 L CA 2.728 57.502 54.840 -0.110 0.000 0.753 184 L CB -0.598 41.386 42.059 -0.126 0.000 0.890 184 L HN 0.505 nan 8.230 nan 0.000 0.432 185 K N -1.648 118.699 120.400 -0.088 0.000 2.103 185 K HA -0.173 4.149 4.320 0.003 0.000 0.207 185 K C 1.779 178.389 176.600 0.015 0.000 1.048 185 K CA 1.921 58.174 56.287 -0.057 0.000 0.930 185 K CB -0.127 32.274 32.500 -0.165 0.000 0.716 185 K HN 0.472 nan 8.250 nan 0.000 0.444 186 T N 0.480 115.027 114.554 -0.011 0.000 2.732 186 T HA -0.066 4.285 4.350 0.003 0.000 0.261 186 T C 1.864 176.579 174.700 0.027 0.000 1.040 186 T CA 1.035 63.145 62.100 0.017 0.000 1.145 186 T CB -0.203 68.662 68.868 -0.005 0.000 0.866 186 T HN 0.281 nan 8.240 nan 0.000 0.427 187 R N 0.371 120.866 120.500 -0.008 0.000 2.080 187 R HA -0.050 4.292 4.340 0.003 0.000 0.236 187 R C 2.462 178.778 176.300 0.028 0.000 1.137 187 R CA 1.307 57.398 56.100 -0.015 0.000 0.943 187 R CB -0.455 29.792 30.300 -0.087 0.000 0.846 187 R HN 0.308 nan 8.270 nan 0.000 0.431 188 I N 0.562 121.158 120.570 0.043 0.000 2.252 188 I HA -0.187 3.985 4.170 0.003 0.000 0.245 188 I C 2.080 178.281 176.117 0.139 0.000 1.102 188 I CA 1.315 62.678 61.300 0.106 0.000 1.385 188 I CB -1.015 37.056 38.000 0.118 0.000 1.064 188 I HN 0.093 nan 8.210 nan 0.000 0.414 189 S N 1.399 117.201 115.700 0.169 0.000 2.419 189 S HA -0.153 4.319 4.470 0.003 0.000 0.235 189 S C 1.578 176.239 174.600 0.102 0.000 1.019 189 S CA 1.065 59.373 58.200 0.180 0.000 0.982 189 S CB -0.314 63.040 63.200 0.257 0.000 0.789 189 S HN 0.460 nan 8.310 nan 0.000 0.490 190 N N 0.914 119.662 118.700 0.079 0.000 2.467 190 N HA 0.167 4.909 4.740 0.003 0.000 0.184 190 N C 0.044 175.583 175.510 0.048 0.000 1.106 190 N CA 0.135 53.216 53.050 0.053 0.000 0.892 190 N CB -0.233 38.279 38.487 0.040 0.000 0.969 190 N HN 0.404 nan 8.380 nan 0.000 0.454 191 L N 2.043 123.302 121.223 0.060 0.000 2.453 191 L HA 0.058 4.400 4.340 0.003 0.000 0.272 191 L C -0.886 176.003 176.870 0.031 0.000 1.182 191 L CA -1.223 53.649 54.840 0.053 0.000 0.858 191 L CB 0.307 42.406 42.059 0.066 0.000 1.120 191 L HN -0.088 nan 8.230 nan 0.000 0.474 192 P HA -0.239 nan 4.420 nan 0.000 0.217 192 P C 1.585 178.885 177.300 -0.001 0.000 1.162 192 P CA 2.046 65.150 63.100 0.007 0.000 0.901 192 P CB -0.209 31.493 31.700 0.003 0.000 0.793 193 T N -2.609 111.942 114.554 -0.006 0.000 2.684 193 T HA -0.120 4.232 4.350 0.003 0.000 0.267 193 T C 1.891 176.581 174.700 -0.016 0.000 1.036 193 T CA 1.784 63.872 62.100 -0.021 0.000 1.148 193 T CB -1.496 67.347 68.868 -0.042 0.000 0.863 193 T HN -0.081 nan 8.240 nan 0.000 0.436 194 V N 1.886 121.792 119.914 -0.013 0.000 2.407 194 V HA -0.020 4.102 4.120 0.003 0.000 0.245 194 V C 2.782 178.866 176.094 -0.016 0.000 1.041 194 V CA 1.728 64.012 62.300 -0.027 0.000 1.040 194 V CB -0.759 31.077 31.823 0.022 0.000 0.671 194 V HN 0.522 nan 8.190 nan 0.000 0.455 195 K N 0.815 121.216 120.400 0.002 0.000 2.059 195 K HA -0.322 4.000 4.320 0.003 0.000 0.212 195 K C 2.256 178.839 176.600 -0.029 0.000 1.050 195 K CA 2.344 58.627 56.287 -0.006 0.000 0.927 195 K CB -0.236 32.268 32.500 0.006 0.000 0.714 195 K HN 0.382 nan 8.250 nan 0.000 0.447 196 K N -0.418 119.972 120.400 -0.017 0.000 2.032 196 K HA -0.191 4.131 4.320 0.003 0.000 0.209 196 K C 2.023 178.597 176.600 -0.042 0.000 1.048 196 K CA 1.770 58.041 56.287 -0.027 0.000 0.927 196 K CB -0.280 32.213 32.500 -0.012 0.000 0.712 196 K HN 0.222 nan 8.250 nan 0.000 0.441 197 F N 1.075 120.906 119.950 -0.200 0.000 2.325 197 F HA -0.018 4.511 4.527 0.003 0.000 0.299 197 F C 1.409 177.013 175.800 -0.326 0.000 1.090 197 F CA 0.901 58.736 58.000 -0.276 0.000 1.392 197 F CB 0.165 38.941 39.000 -0.374 0.000 1.053 197 F HN -0.022 nan 8.300 nan 0.000 0.521 198 L N -0.233 120.846 121.223 -0.240 0.000 2.554 198 L HA 0.012 4.354 4.340 0.003 0.000 0.226 198 L C 0.858 177.592 176.870 -0.227 0.000 1.137 198 L CA 0.195 54.855 54.840 -0.300 0.000 0.863 198 L CB -0.448 41.489 42.059 -0.202 0.000 0.985 198 L HN 0.098 nan 8.230 nan 0.000 0.451 199 Q N 0.003 119.690 119.800 -0.189 0.000 2.312 199 Q HA 0.232 4.574 4.340 0.003 0.000 0.236 199 Q C -2.081 173.822 176.000 -0.161 0.000 0.965 199 Q CA -2.008 53.714 55.803 -0.135 0.000 0.894 199 Q CB 0.462 29.143 28.738 -0.095 0.000 1.225 199 Q HN -0.082 nan 8.270 nan 0.000 0.478 200 P HA -0.054 nan 4.420 nan 0.000 0.266 200 P C 0.238 177.471 177.300 -0.112 0.000 1.193 200 P CA 1.030 64.067 63.100 -0.105 0.000 0.770 200 P CB 0.340 32.000 31.700 -0.067 0.000 0.836 201 G N 1.032 109.765 108.800 -0.112 0.000 2.176 201 G HA2 -0.246 3.716 3.960 0.003 0.000 0.253 201 G HA3 -0.246 3.716 3.960 0.003 0.000 0.253 201 G C 0.445 175.267 174.900 -0.129 0.000 0.979 201 G CA 0.324 45.365 45.100 -0.098 0.000 0.641 201 G HN 0.832 nan 8.290 nan 0.000 0.530 202 S N 0.002 115.577 115.700 -0.207 0.000 2.617 202 S HA 0.580 5.052 4.470 0.003 0.000 0.259 202 S C -0.942 173.520 174.600 -0.230 0.000 1.301 202 S CA -0.331 57.703 58.200 -0.275 0.000 0.984 202 S CB 1.391 64.278 63.200 -0.521 0.000 0.954 202 S HN 0.010 nan 8.310 nan 0.000 0.572 203 P HA 0.147 nan 4.420 nan 0.000 0.242 203 P C 0.276 177.604 177.300 0.046 0.000 1.197 203 P CA 0.073 63.204 63.100 0.051 0.000 0.765 203 P CB 0.011 31.848 31.700 0.228 0.000 0.936 204 R N 1.353 121.609 120.500 -0.406 0.000 2.679 204 R HA 0.100 4.442 4.340 0.003 0.000 0.268 204 R C 0.128 176.374 176.300 -0.090 0.000 1.044 204 R CA 0.379 56.241 56.100 -0.396 0.000 1.105 204 R CB 0.333 30.038 30.300 -0.992 0.000 0.989 204 R HN -0.142 nan 8.270 nan 0.000 0.447 205 K N 4.356 124.792 120.400 0.060 0.000 2.267 205 K HA 0.466 4.788 4.320 0.003 0.000 0.246 205 K C -2.354 174.264 176.600 0.030 0.000 0.954 205 K CA -1.998 54.319 56.287 0.051 0.000 0.824 205 K CB 1.731 34.287 32.500 0.093 0.000 1.167 205 K HN 0.536 nan 8.250 nan 0.000 0.431 206 P HA 0.318 nan 4.420 nan 0.000 0.277 206 P C -2.569 174.681 177.300 -0.083 0.000 1.271 206 P CA -1.558 61.524 63.100 -0.029 0.000 0.795 206 P CB -0.429 31.245 31.700 -0.044 0.000 1.101 207 P HA 0.116 nan 4.420 nan 0.000 0.270 207 P C -2.133 175.050 177.300 -0.195 0.000 1.227 207 P CA -0.792 62.230 63.100 -0.129 0.000 0.788 207 P CB -1.469 30.192 31.700 -0.065 0.000 0.926 208 P HA 0.093 nan 4.420 nan 0.000 0.271 208 P C -0.900 176.354 177.300 -0.076 0.000 1.220 208 P CA 0.241 63.199 63.100 -0.236 0.000 0.768 208 P CB 0.354 31.948 31.700 -0.178 0.000 0.848 209 D N -0.219 120.182 120.400 0.002 0.000 2.553 209 D HA 0.206 4.848 4.640 0.003 0.000 0.249 209 D C 0.906 177.232 176.300 0.044 0.000 1.062 209 D CA -0.828 53.179 54.000 0.012 0.000 1.085 209 D CB 0.799 41.604 40.800 0.008 0.000 1.350 209 D HN 0.193 nan 8.370 nan 0.000 0.575 210 E N -0.468 119.747 120.200 0.024 0.000 2.130 210 E HA -0.193 4.159 4.350 0.003 0.000 0.196 210 E C 1.765 178.385 176.600 0.033 0.000 0.998 210 E CA 1.180 57.595 56.400 0.025 0.000 0.806 210 E CB -0.278 29.432 29.700 0.016 0.000 0.738 210 E HN 0.480 nan 8.360 nan 0.000 0.459 211 I N 0.077 120.670 120.570 0.038 0.000 2.133 211 I HA -0.292 3.880 4.170 0.003 0.000 0.238 211 I C 2.460 178.597 176.117 0.034 0.000 1.074 211 I CA 1.321 62.639 61.300 0.031 0.000 1.342 211 I CB -0.397 37.621 38.000 0.031 0.000 1.053 211 I HN 0.111 nan 8.210 nan 0.000 0.404 212 Y N 1.134 121.401 120.300 -0.056 0.000 2.274 212 Y HA -0.220 4.332 4.550 0.003 0.000 0.290 212 Y C 2.302 178.143 175.900 -0.098 0.000 1.145 212 Y CA 1.483 59.538 58.100 -0.075 0.000 1.203 212 Y CB -0.284 38.141 38.460 -0.058 0.000 0.984 212 Y HN -0.099 nan 8.280 nan 0.000 0.533 213 V N 0.996 120.878 119.914 -0.054 0.000 2.270 213 V HA -0.275 3.847 4.120 0.003 0.000 0.245 213 V C 2.421 178.449 176.094 -0.110 0.000 1.043 213 V CA 2.340 64.552 62.300 -0.148 0.000 1.014 213 V CB -0.547 31.236 31.823 -0.067 0.000 0.645 213 V HN 0.337 nan 8.190 nan 0.000 0.447 214 R N -0.484 120.024 120.500 0.014 0.000 2.189 214 R HA -0.066 4.276 4.340 0.003 0.000 0.218 214 R C 2.346 178.622 176.300 -0.039 0.000 1.074 214 R CA 1.412 57.575 56.100 0.105 0.000 0.991 214 R CB -0.571 29.781 30.300 0.087 0.000 0.883 214 R HN 0.525 nan 8.270 nan 0.000 0.457 215 T N 1.069 115.528 114.554 -0.158 0.000 2.635 215 T HA -0.143 4.209 4.350 0.003 0.000 0.267 215 T C 2.008 176.470 174.700 -0.396 0.000 1.040 215 T CA 1.540 63.495 62.100 -0.240 0.000 1.156 215 T CB -0.272 68.441 68.868 -0.259 0.000 0.863 215 T HN -0.011 nan 8.240 nan 0.000 0.430 216 V N 0.184 119.729 119.914 -0.615 0.000 2.332 216 V HA -0.199 3.923 4.120 0.003 0.000 0.248 216 V C 2.193 178.005 176.094 -0.470 0.000 1.055 216 V CA 1.646 63.480 62.300 -0.778 0.000 1.038 216 V CB -0.747 30.594 31.823 -0.804 0.000 0.651 216 V HN 0.473 nan 8.190 nan 0.000 0.450 217 Y N 0.500 120.678 120.300 -0.203 0.000 2.114 217 Y HA -0.122 4.430 4.550 0.003 0.000 0.284 217 Y C 2.051 177.819 175.900 -0.220 0.000 1.143 217 Y CA 1.191 59.215 58.100 -0.126 0.000 1.135 217 Y CB -0.712 37.724 38.460 -0.041 0.000 0.980 217 Y HN 0.290 nan 8.280 nan 0.000 0.499 218 N N 0.704 119.374 118.700 -0.051 0.000 2.678 218 N HA -0.050 4.692 4.740 0.003 0.000 0.223 218 N C 0.612 175.976 175.510 -0.244 0.000 1.455 218 N CA 0.785 53.766 53.050 -0.117 0.000 0.907 218 N CB -0.472 37.960 38.487 -0.091 0.000 1.239 218 N HN 0.502 nan 8.380 nan 0.000 0.497 219 I N -2.526 117.786 120.570 -0.431 0.000 4.317 219 I HA 0.148 4.320 4.170 0.003 0.000 0.289 219 I C -0.012 175.717 176.117 -0.648 0.000 1.164 219 I CA 0.178 61.061 61.300 -0.694 0.000 1.312 219 I CB 0.229 37.533 38.000 -1.159 0.000 1.569 219 I HN -0.163 nan 8.210 nan 0.000 0.450 220 F N 0.000 119.953 119.950 0.005 0.000 2.286 220 F HA 0.000 4.529 4.527 0.003 0.000 0.279 220 F CA 0.000 58.010 58.000 0.017 0.000 1.383 220 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574