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 2c9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAIADASKRF SDATYPIAEK FDWGGSSAIA KYIADASAGN PRQAALAVEK DATA SEQUENCE LLEVGLTMDP KLVRAAVEAH SKALDSAKKN AKLMASKEDF AAVNEALARM DATA SEQUENCE IASADKQKFA ALRTAFPESR ELQGKLFAGN NAFEAEKAYD SFKALTSAVR DATA SEQUENCE DASINGAKAP VIAEXXXXXX XXXDGPVGRA AKKFSEATYP IMDKLDWGKS DATA SEQUENCE PEISKYIETA SAKNPKMMAD GIDKTLEVAL TMNQNAINDA VFAHVRAIKG DATA SEQUENCE ALNTPGLVAE RDDFARVNLA LAKMIATADP AKFKALLTAF PGNADLQMAL DATA SEQUENCE FAANNPEQAK AAYETFVALT SAVASS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.022 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 1 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 2 A N 0.126 122.929 122.820 -0.027 0.000 1.903 2 A HA -0.173 4.157 4.320 0.017 0.000 0.219 2 A C 2.167 179.728 177.584 -0.039 0.000 1.191 2 A CA 2.214 54.231 52.037 -0.033 0.000 0.638 2 A CB -1.026 17.950 19.000 -0.040 0.000 0.823 2 A HN 0.580 nan 8.150 nan 0.000 0.451 3 I N -0.688 119.855 120.570 -0.046 0.000 2.142 3 I HA -0.279 3.901 4.170 0.017 0.000 0.240 3 I C 3.053 179.149 176.117 -0.035 0.000 1.078 3 I CA 1.093 62.360 61.300 -0.055 0.000 1.343 3 I CB -0.554 37.408 38.000 -0.062 0.000 1.046 3 I HN 0.398 nan 8.210 nan 0.000 0.405 4 A N 0.842 123.647 122.820 -0.024 0.000 1.892 4 A HA -0.269 4.061 4.320 0.017 0.000 0.218 4 A C 1.915 179.501 177.584 0.002 0.000 1.188 4 A CA 2.346 54.377 52.037 -0.011 0.000 0.631 4 A CB -0.673 18.320 19.000 -0.011 0.000 0.822 4 A HN 0.408 nan 8.150 nan 0.000 0.447 5 D N -0.086 120.313 120.400 -0.001 0.000 2.123 5 D HA 0.017 4.667 4.640 0.017 0.000 0.200 5 D C 2.214 178.527 176.300 0.022 0.000 0.976 5 D CA 1.460 55.466 54.000 0.010 0.000 0.831 5 D CB -0.556 40.246 40.800 0.003 0.000 0.974 5 D HN 0.442 nan 8.370 nan 0.000 0.469 6 A N 0.614 123.438 122.820 0.006 0.000 1.898 6 A HA -0.148 4.182 4.320 0.017 0.000 0.216 6 A C 2.333 179.956 177.584 0.064 0.000 1.181 6 A CA 1.882 53.927 52.037 0.014 0.000 0.620 6 A CB -0.690 18.287 19.000 -0.038 0.000 0.819 6 A HN 0.209 nan 8.150 nan 0.000 0.442 7 S N -0.504 115.223 115.700 0.045 0.000 2.382 7 S HA -0.217 4.263 4.470 0.017 0.000 0.228 7 S C 2.094 176.789 174.600 0.158 0.000 1.027 7 S CA 2.026 60.287 58.200 0.100 0.000 0.991 7 S CB -0.306 62.917 63.200 0.038 0.000 0.823 7 S HN 0.622 nan 8.310 nan 0.000 0.469 8 K N 0.303 120.761 120.400 0.098 0.000 2.026 8 K HA -0.047 4.283 4.320 0.017 0.000 0.208 8 K C 2.436 179.109 176.600 0.122 0.000 1.048 8 K CA 1.283 57.625 56.287 0.092 0.000 0.929 8 K CB -0.155 32.377 32.500 0.053 0.000 0.713 8 K HN 0.223 nan 8.250 nan 0.000 0.439 9 R N -0.679 119.896 120.500 0.124 0.000 2.081 9 R HA -0.113 4.237 4.340 0.017 0.000 0.235 9 R C 2.187 178.613 176.300 0.210 0.000 1.131 9 R CA 1.682 57.863 56.100 0.134 0.000 0.960 9 R CB -0.382 29.982 30.300 0.108 0.000 0.856 9 R HN 0.246 nan 8.270 nan 0.000 0.436 10 F N 1.026 121.028 119.950 0.086 0.000 2.134 10 F HA -0.200 4.336 4.527 0.015 0.000 0.299 10 F C 2.145 178.062 175.800 0.195 0.000 1.097 10 F CA 1.609 59.690 58.000 0.134 0.000 1.264 10 F CB -0.366 38.707 39.000 0.122 0.000 1.001 10 F HN -0.111 nan 8.300 nan 0.000 0.479 11 S N 0.354 116.181 115.700 0.212 0.000 2.359 11 S HA -0.229 4.251 4.470 0.017 0.000 0.224 11 S C 1.659 176.390 174.600 0.219 0.000 1.035 11 S CA 1.559 59.895 58.200 0.227 0.000 1.018 11 S CB -0.555 62.783 63.200 0.230 0.000 0.876 11 S HN 0.465 nan 8.310 nan 0.000 0.448 12 D N 1.585 122.069 120.400 0.140 0.000 2.123 12 D HA -0.053 4.597 4.640 0.017 0.000 0.196 12 D C 2.104 178.456 176.300 0.088 0.000 0.992 12 D CA 1.337 55.397 54.000 0.101 0.000 0.833 12 D CB -0.431 40.415 40.800 0.076 0.000 0.954 12 D HN 0.413 nan 8.370 nan 0.000 0.455 13 A N 0.265 123.123 122.820 0.064 0.000 2.015 13 A HA -0.106 4.224 4.320 0.017 0.000 0.219 13 A C 2.243 179.828 177.584 0.002 0.000 1.163 13 A CA 2.196 54.261 52.037 0.046 0.000 0.646 13 A CB -0.479 18.567 19.000 0.076 0.000 0.806 13 A HN 0.393 nan 8.150 nan 0.000 0.448 14 T N -5.204 109.313 114.554 -0.062 0.000 3.023 14 T HA 0.008 4.368 4.350 0.017 0.000 0.249 14 T C 1.732 176.397 174.700 -0.058 0.000 1.050 14 T CA 0.794 62.849 62.100 -0.075 0.000 1.088 14 T CB -0.505 68.201 68.868 -0.270 0.000 0.946 14 T HN 0.318 nan 8.240 nan 0.000 0.480 15 Y N 3.754 123.937 120.300 -0.195 0.000 2.114 15 Y HA -0.013 4.545 4.550 0.013 0.000 0.282 15 Y C -0.948 174.794 175.900 -0.263 0.000 1.165 15 Y CA 1.465 59.265 58.100 -0.500 0.000 1.148 15 Y CB -1.125 37.107 38.460 -0.380 0.000 0.972 15 Y HN 0.237 nan 8.280 nan 0.000 0.504 16 P HA -0.150 nan 4.420 nan 0.000 0.218 16 P C 1.543 178.796 177.300 -0.079 0.000 1.149 16 P CA 1.887 64.959 63.100 -0.046 0.000 0.817 16 P CB -0.074 31.648 31.700 0.037 0.000 0.785 17 I N -0.726 119.810 120.570 -0.057 0.000 2.286 17 I HA -0.180 4.000 4.170 0.017 0.000 0.245 17 I C 2.340 178.456 176.117 -0.002 0.000 1.104 17 I CA 1.171 62.465 61.300 -0.011 0.000 1.397 17 I CB -0.850 37.162 38.000 0.020 0.000 1.072 17 I HN -0.097 nan 8.210 nan 0.000 0.417 18 A N 0.686 123.472 122.820 -0.056 0.000 1.908 18 A HA -0.258 4.072 4.320 0.017 0.000 0.218 18 A C 2.172 179.833 177.584 0.128 0.000 1.181 18 A CA 1.835 53.940 52.037 0.114 0.000 0.627 18 A CB -0.675 18.182 19.000 -0.237 0.000 0.818 18 A HN 0.452 nan 8.150 nan 0.000 0.445 19 E N -0.472 119.605 120.200 -0.206 0.000 2.267 19 E HA -0.155 4.205 4.350 0.017 0.000 0.197 19 E C 1.405 177.997 176.600 -0.014 0.000 0.998 19 E CA 1.091 57.406 56.400 -0.143 0.000 0.830 19 E CB -0.065 29.509 29.700 -0.209 0.000 0.751 19 E HN 0.580 nan 8.360 nan 0.000 0.491 20 K N -0.241 120.156 120.400 -0.005 0.000 2.374 20 K HA 0.081 4.411 4.320 0.017 0.000 0.196 20 K C -0.019 176.539 176.600 -0.070 0.000 1.023 20 K CA -0.266 56.004 56.287 -0.028 0.000 1.103 20 K CB 0.354 32.835 32.500 -0.031 0.000 0.848 20 K HN -0.024 nan 8.250 nan 0.000 0.528 21 F N 2.022 121.833 119.950 -0.233 0.000 2.384 21 F HA 0.077 4.613 4.527 0.015 0.000 0.338 21 F C 0.483 175.921 175.800 -0.603 0.000 1.103 21 F CA -1.023 56.665 58.000 -0.520 0.000 1.157 21 F CB 0.916 39.365 39.000 -0.918 0.000 1.167 21 F HN -0.126 nan 8.300 nan 0.000 0.529 22 D N 5.266 124.957 120.400 -1.181 0.000 2.551 22 D HA 0.021 4.671 4.640 0.017 0.000 0.223 22 D C 0.562 176.599 176.300 -0.438 0.000 1.144 22 D CA 0.014 53.624 54.000 -0.650 0.000 1.025 22 D CB -0.241 40.233 40.800 -0.543 0.000 1.085 22 D HN 0.541 nan 8.370 nan 0.000 0.506 23 W N 1.825 123.198 121.300 0.121 0.000 2.342 23 W HA -0.033 4.643 4.660 0.026 0.000 0.297 23 W C 2.395 178.978 176.519 0.107 0.000 1.213 23 W CA 0.912 58.389 57.345 0.219 0.000 1.251 23 W CB -0.057 29.510 29.460 0.179 0.000 1.136 23 W HN 0.456 nan 8.180 nan 0.000 0.526 24 G N -0.568 108.371 108.800 0.231 0.000 2.838 24 G HA2 0.264 4.234 3.960 0.017 0.000 0.210 24 G HA3 0.264 4.234 3.960 0.017 0.000 0.210 24 G C 0.810 175.740 174.900 0.050 0.000 1.153 24 G CA 0.363 45.546 45.100 0.138 0.000 0.778 24 G HN 0.286 nan 8.290 nan 0.000 0.539 25 G N -0.294 108.499 108.800 -0.012 0.000 2.531 25 G HA2 0.365 4.335 3.960 0.017 0.000 0.281 25 G HA3 0.365 4.335 3.960 0.017 0.000 0.281 25 G C 0.032 174.902 174.900 -0.049 0.000 1.382 25 G CA -0.081 44.989 45.100 -0.049 0.000 1.045 25 G HN 0.084 nan 8.290 nan 0.000 0.533 26 S N 0.018 115.680 115.700 -0.063 0.000 4.087 26 S HA 0.357 4.837 4.470 0.017 0.000 0.213 26 S C 1.103 175.664 174.600 -0.066 0.000 1.415 26 S CA -0.151 58.020 58.200 -0.049 0.000 0.893 26 S CB -1.336 61.836 63.200 -0.046 0.000 1.529 26 S HN 0.849 nan 8.310 nan 0.000 0.457 27 S N 2.977 118.632 115.700 -0.074 0.000 2.602 27 S HA 0.496 4.976 4.470 0.017 0.000 0.257 27 S C 1.678 176.266 174.600 -0.019 0.000 1.250 27 S CA -0.163 57.969 58.200 -0.113 0.000 0.986 27 S CB 0.072 63.174 63.200 -0.163 0.000 1.040 27 S HN 0.684 nan 8.310 nan 0.000 0.562 28 A N -0.159 122.664 122.820 0.004 0.000 2.015 28 A HA 0.088 4.418 4.320 0.017 0.000 0.219 28 A C 2.096 179.747 177.584 0.112 0.000 1.163 28 A CA 0.785 52.853 52.037 0.051 0.000 0.646 28 A CB -0.860 18.168 19.000 0.047 0.000 0.806 28 A HN 0.727 nan 8.150 nan 0.000 0.448 29 I N -0.244 120.406 120.570 0.133 0.000 2.233 29 I HA -0.201 3.979 4.170 0.017 0.000 0.243 29 I C 2.982 179.195 176.117 0.160 0.000 1.093 29 I CA 1.382 62.775 61.300 0.155 0.000 1.380 29 I CB -1.404 36.687 38.000 0.152 0.000 1.067 29 I HN 0.366 nan 8.210 nan 0.000 0.413 30 A N 1.253 124.138 122.820 0.107 0.000 1.908 30 A HA -0.243 4.087 4.320 0.017 0.000 0.218 30 A C 2.326 179.943 177.584 0.056 0.000 1.181 30 A CA 1.871 53.949 52.037 0.069 0.000 0.627 30 A CB -0.518 18.501 19.000 0.030 0.000 0.818 30 A HN 0.395 nan 8.150 nan 0.000 0.445 31 K N -2.032 118.404 120.400 0.060 0.000 2.103 31 K HA -0.068 4.262 4.320 0.017 0.000 0.204 31 K C 1.973 178.610 176.600 0.061 0.000 1.052 31 K CA 1.349 57.662 56.287 0.043 0.000 0.945 31 K CB -0.318 32.203 32.500 0.036 0.000 0.722 31 K HN 0.633 nan 8.250 nan 0.000 0.443 32 Y N 1.883 122.186 120.300 0.006 0.000 2.145 32 Y HA -0.174 4.385 4.550 0.015 0.000 0.286 32 Y C 1.793 177.698 175.900 0.009 0.000 1.145 32 Y CA 1.332 59.437 58.100 0.008 0.000 1.148 32 Y CB -0.146 38.317 38.460 0.005 0.000 0.981 32 Y HN -0.104 nan 8.280 nan 0.000 0.507 33 I N 0.484 121.036 120.570 -0.030 0.000 2.226 33 I HA -0.320 3.860 4.170 0.017 0.000 0.245 33 I C 2.737 178.772 176.117 -0.136 0.000 1.100 33 I CA 1.233 62.461 61.300 -0.121 0.000 1.374 33 I CB -0.877 37.139 38.000 0.027 0.000 1.057 33 I HN 0.357 nan 8.210 nan 0.000 0.413 34 A N 0.461 123.240 122.820 -0.070 0.000 1.908 34 A HA -0.234 4.096 4.320 0.017 0.000 0.218 34 A C 1.746 179.282 177.584 -0.081 0.000 1.181 34 A CA 2.256 54.263 52.037 -0.050 0.000 0.627 34 A CB -0.431 18.553 19.000 -0.026 0.000 0.818 34 A HN 0.413 nan 8.150 nan 0.000 0.445 35 D N -1.133 119.192 120.400 -0.124 0.000 2.398 35 D HA 0.362 5.012 4.640 0.017 0.000 0.210 35 D C 1.816 178.006 176.300 -0.183 0.000 1.094 35 D CA 0.719 54.648 54.000 -0.118 0.000 0.839 35 D CB -0.005 40.750 40.800 -0.075 0.000 0.963 35 D HN 0.383 nan 8.370 nan 0.000 0.506 36 A N 1.315 123.927 122.820 -0.348 0.000 1.917 36 A HA -0.232 4.099 4.320 0.017 0.000 0.219 36 A C 2.294 179.794 177.584 -0.141 0.000 1.182 36 A CA 2.383 54.177 52.037 -0.407 0.000 0.633 36 A CB -0.584 18.024 19.000 -0.653 0.000 0.819 36 A HN 0.318 nan 8.150 nan 0.000 0.448 37 S N -0.435 115.218 115.700 -0.079 0.000 2.489 37 S HA 0.259 4.739 4.470 0.017 0.000 0.228 37 S C 1.951 176.540 174.600 -0.019 0.000 0.995 37 S CA 1.037 59.225 58.200 -0.019 0.000 0.934 37 S CB -0.467 62.740 63.200 0.013 0.000 0.771 37 S HN 0.913 nan 8.310 nan 0.000 0.522 38 A N 2.118 124.916 122.820 -0.036 0.000 1.892 38 A HA 0.121 4.451 4.320 0.017 0.000 0.218 38 A C 2.275 179.851 177.584 -0.014 0.000 1.188 38 A CA 1.798 53.820 52.037 -0.025 0.000 0.631 38 A CB -1.815 17.166 19.000 -0.032 0.000 0.822 38 A HN 0.647 nan 8.150 nan 0.000 0.447 39 G N -0.739 108.054 108.800 -0.013 0.000 2.556 39 G HA2 -0.112 3.858 3.960 0.017 0.000 0.215 39 G HA3 -0.112 3.858 3.960 0.017 0.000 0.215 39 G C 0.742 175.646 174.900 0.007 0.000 1.258 39 G CA 0.827 45.928 45.100 0.003 0.000 0.811 39 G HN 0.503 nan 8.290 nan 0.000 0.557 40 N N 0.757 119.464 118.700 0.012 0.000 2.696 40 N HA 0.279 5.029 4.740 0.017 0.000 0.246 40 N C -1.621 173.896 175.510 0.012 0.000 1.057 40 N CA -1.951 51.106 53.050 0.012 0.000 0.867 40 N CB 2.296 40.793 38.487 0.016 0.000 1.141 40 N HN -0.001 nan 8.380 nan 0.000 0.517 41 P HA -0.166 nan 4.420 nan 0.000 0.217 41 P C 1.282 178.593 177.300 0.018 0.000 1.150 41 P CA 0.868 63.980 63.100 0.019 0.000 0.832 41 P CB 0.757 32.470 31.700 0.022 0.000 0.787 42 R N 0.253 120.759 120.500 0.009 0.000 2.092 42 R HA -0.131 4.219 4.340 0.017 0.000 0.231 42 R C 2.637 178.927 176.300 -0.017 0.000 1.119 42 R CA 1.370 57.471 56.100 0.001 0.000 0.970 42 R CB -0.477 29.822 30.300 -0.001 0.000 0.864 42 R HN 0.145 nan 8.270 nan 0.000 0.440 43 Q N -0.299 119.489 119.800 -0.019 0.000 2.079 43 Q HA -0.125 4.225 4.340 0.017 0.000 0.200 43 Q C 1.885 177.836 176.000 -0.080 0.000 0.974 43 Q CA 1.534 57.310 55.803 -0.045 0.000 0.840 43 Q CB -0.049 28.675 28.738 -0.023 0.000 0.898 43 Q HN 0.450 nan 8.270 nan 0.000 0.430 44 A N 0.654 123.459 122.820 -0.024 0.000 1.902 44 A HA -0.116 4.214 4.320 0.017 0.000 0.217 44 A C 2.227 179.804 177.584 -0.012 0.000 1.181 44 A CA 1.661 53.705 52.037 0.012 0.000 0.623 44 A CB -0.836 18.210 19.000 0.077 0.000 0.818 44 A HN 0.523 nan 8.150 nan 0.000 0.443 45 A N -0.656 122.164 122.820 0.000 0.000 1.930 45 A HA 0.034 4.364 4.320 0.017 0.000 0.217 45 A C 2.101 179.663 177.584 -0.036 0.000 1.175 45 A CA 1.623 53.666 52.037 0.010 0.000 0.627 45 A CB -0.556 18.458 19.000 0.024 0.000 0.815 45 A HN 0.676 nan 8.150 nan 0.000 0.443 46 L N -0.124 121.056 121.223 -0.071 0.000 2.083 46 L HA -0.025 4.325 4.340 0.017 0.000 0.209 46 L C 2.597 179.365 176.870 -0.171 0.000 1.083 46 L CA 2.092 56.877 54.840 -0.092 0.000 0.752 46 L CB -0.866 41.142 42.059 -0.085 0.000 0.899 46 L HN 0.331 nan 8.230 nan 0.000 0.433 47 A N -1.097 121.529 122.820 -0.323 0.000 1.908 47 A HA -0.158 4.172 4.320 0.017 0.000 0.218 47 A C 2.280 179.618 177.584 -0.411 0.000 1.181 47 A CA 2.034 53.672 52.037 -0.666 0.000 0.627 47 A CB -1.108 16.919 19.000 -1.622 0.000 0.818 47 A HN 0.306 nan 8.150 nan 0.000 0.445 48 V N 0.054 119.882 119.914 -0.144 0.000 2.427 48 V HA -0.256 3.874 4.120 0.017 0.000 0.248 48 V C 2.519 178.640 176.094 0.044 0.000 1.051 48 V CA 2.219 64.577 62.300 0.098 0.000 1.048 48 V CB -0.650 31.256 31.823 0.139 0.000 0.666 48 V HN 0.776 nan 8.190 nan 0.000 0.456 49 E N 0.336 120.534 120.200 -0.003 0.000 2.085 49 E HA -0.275 4.085 4.350 0.017 0.000 0.194 49 E C 2.226 178.832 176.600 0.010 0.000 0.994 49 E CA 1.509 57.914 56.400 0.007 0.000 0.801 49 E CB -0.013 29.680 29.700 -0.010 0.000 0.743 49 E HN 0.597 nan 8.360 nan 0.000 0.453 50 K N 0.158 120.541 120.400 -0.029 0.000 2.103 50 K HA -0.126 4.204 4.320 0.017 0.000 0.204 50 K C 2.248 178.856 176.600 0.013 0.000 1.052 50 K CA 0.781 57.057 56.287 -0.020 0.000 0.945 50 K CB -0.160 32.297 32.500 -0.071 0.000 0.722 50 K HN 0.105 nan 8.250 nan 0.000 0.443 51 L N 1.561 122.806 121.223 0.037 0.000 2.012 51 L HA -0.178 4.172 4.340 0.017 0.000 0.210 51 L C 1.855 178.772 176.870 0.078 0.000 1.073 51 L CA 1.627 56.519 54.840 0.087 0.000 0.748 51 L CB -0.278 41.899 42.059 0.197 0.000 0.891 51 L HN 0.129 nan 8.230 nan 0.000 0.431 52 L N -1.030 120.239 121.223 0.078 0.000 2.056 52 L HA -0.177 4.173 4.340 0.017 0.000 0.207 52 L C 2.495 179.425 176.870 0.100 0.000 1.078 52 L CA 1.333 56.222 54.840 0.082 0.000 0.749 52 L CB -0.629 41.474 42.059 0.074 0.000 0.901 52 L HN 0.323 nan 8.230 nan 0.000 0.433 53 E N -0.153 120.105 120.200 0.096 0.000 2.058 53 E HA -0.204 4.156 4.350 0.017 0.000 0.194 53 E C 2.253 178.911 176.600 0.097 0.000 0.997 53 E CA 1.455 57.920 56.400 0.109 0.000 0.801 53 E CB -0.124 29.631 29.700 0.093 0.000 0.746 53 E HN 0.242 nan 8.360 nan 0.000 0.450 54 V N 0.782 120.748 119.914 0.087 0.000 2.343 54 V HA -0.215 3.915 4.120 0.017 0.000 0.247 54 V C 2.347 178.519 176.094 0.131 0.000 1.051 54 V CA 1.949 64.316 62.300 0.113 0.000 1.036 54 V CB -1.015 30.866 31.823 0.098 0.000 0.654 54 V HN 0.438 nan 8.190 nan 0.000 0.451 55 G N -0.496 108.372 108.800 0.114 0.000 2.448 55 G HA2 -0.193 3.777 3.960 0.017 0.000 0.219 55 G HA3 -0.193 3.777 3.960 0.017 0.000 0.219 55 G C 1.486 176.442 174.900 0.094 0.000 1.127 55 G CA 0.536 45.702 45.100 0.109 0.000 0.766 55 G HN 0.499 nan 8.290 nan 0.000 0.552 56 L N 1.280 122.559 121.223 0.093 0.000 2.610 56 L HA 0.053 4.403 4.340 0.017 0.000 0.232 56 L C 2.736 179.638 176.870 0.054 0.000 1.149 56 L CA 1.197 56.084 54.840 0.077 0.000 0.872 56 L CB -0.023 42.095 42.059 0.098 0.000 0.992 56 L HN 0.401 nan 8.230 nan 0.000 0.447 57 T N -4.633 109.961 114.554 0.067 0.000 3.022 57 T HA 0.206 4.566 4.350 0.017 0.000 0.250 57 T C 0.804 175.531 174.700 0.045 0.000 1.060 57 T CA -0.224 61.907 62.100 0.052 0.000 1.013 57 T CB 0.122 69.030 68.868 0.066 0.000 0.982 57 T HN -0.008 nan 8.240 nan 0.000 0.508 58 M N 2.399 122.033 119.600 0.056 0.000 2.228 58 M HA 0.297 4.787 4.480 0.017 0.000 0.326 58 M C 0.059 176.375 176.300 0.027 0.000 1.122 58 M CA -0.613 54.713 55.300 0.043 0.000 1.161 58 M CB 0.433 33.070 32.600 0.061 0.000 1.437 58 M HN -0.025 nan 8.290 nan 0.000 0.465 59 D N 2.203 122.612 120.400 0.015 0.000 2.338 59 D HA 0.134 4.784 4.640 0.017 0.000 0.255 59 D C -1.897 174.413 176.300 0.017 0.000 1.237 59 D CA -1.915 52.091 54.000 0.010 0.000 0.883 59 D CB 1.040 41.840 40.800 0.000 0.000 1.087 59 D HN 0.176 nan 8.370 nan 0.000 0.485 60 P HA -0.176 nan 4.420 nan 0.000 0.217 60 P C 0.939 178.252 177.300 0.021 0.000 1.148 60 P CA 1.476 64.590 63.100 0.023 0.000 0.834 60 P CB 0.320 32.033 31.700 0.021 0.000 0.783 61 K N -0.692 119.717 120.400 0.015 0.000 2.057 61 K HA -0.077 4.253 4.320 0.017 0.000 0.207 61 K C 1.967 178.577 176.600 0.016 0.000 1.049 61 K CA 1.138 57.433 56.287 0.014 0.000 0.931 61 K CB -0.748 31.757 32.500 0.007 0.000 0.714 61 K HN 0.152 nan 8.250 nan 0.000 0.440 62 L N -0.042 121.189 121.223 0.014 0.000 2.240 62 L HA -0.092 4.258 4.340 0.017 0.000 0.211 62 L C 2.094 178.981 176.870 0.029 0.000 1.106 62 L CA 0.405 55.254 54.840 0.014 0.000 0.793 62 L CB -0.302 41.758 42.059 0.003 0.000 0.927 62 L HN -0.020 nan 8.230 nan 0.000 0.446 63 V N 0.176 120.111 119.914 0.034 0.000 2.358 63 V HA -0.262 3.868 4.120 0.017 0.000 0.246 63 V C 2.729 178.852 176.094 0.047 0.000 1.047 63 V CA 1.802 64.129 62.300 0.045 0.000 1.035 63 V CB -0.537 31.313 31.823 0.045 0.000 0.658 63 V HN 0.459 nan 8.190 nan 0.000 0.452 64 R N 0.234 120.758 120.500 0.040 0.000 2.073 64 R HA -0.152 4.198 4.340 0.017 0.000 0.234 64 R C 2.301 178.628 176.300 0.045 0.000 1.134 64 R CA 1.728 57.853 56.100 0.041 0.000 0.952 64 R CB -0.469 29.851 30.300 0.033 0.000 0.850 64 R HN 0.463 nan 8.270 nan 0.000 0.433 65 A N 0.874 123.717 122.820 0.038 0.000 1.902 65 A HA -0.117 4.213 4.320 0.017 0.000 0.217 65 A C 2.394 180.012 177.584 0.056 0.000 1.181 65 A CA 1.747 53.806 52.037 0.036 0.000 0.623 65 A CB -0.851 18.162 19.000 0.022 0.000 0.818 65 A HN 0.565 nan 8.150 nan 0.000 0.443 66 A N -0.631 122.232 122.820 0.072 0.000 1.908 66 A HA -0.046 4.284 4.320 0.017 0.000 0.218 66 A C 2.250 179.971 177.584 0.229 0.000 1.181 66 A CA 1.952 54.067 52.037 0.129 0.000 0.627 66 A CB -0.944 18.129 19.000 0.122 0.000 0.818 66 A HN 0.412 nan 8.150 nan 0.000 0.445 67 V N 0.016 120.016 119.914 0.143 0.000 2.358 67 V HA -0.248 3.882 4.120 0.017 0.000 0.246 67 V C 2.391 178.566 176.094 0.134 0.000 1.047 67 V CA 2.192 64.567 62.300 0.125 0.000 1.035 67 V CB -0.862 30.997 31.823 0.061 0.000 0.658 67 V HN 0.646 nan 8.190 nan 0.000 0.452 68 E N 0.533 120.788 120.200 0.092 0.000 2.058 68 E HA -0.249 4.111 4.350 0.017 0.000 0.194 68 E C 2.329 178.968 176.600 0.064 0.000 0.997 68 E CA 1.438 57.878 56.400 0.066 0.000 0.801 68 E CB -0.385 29.342 29.700 0.044 0.000 0.746 68 E HN 0.598 nan 8.360 nan 0.000 0.450 69 A N 0.978 123.833 122.820 0.058 0.000 1.940 69 A HA -0.232 4.098 4.320 0.017 0.000 0.219 69 A C 1.708 179.266 177.584 -0.042 0.000 1.176 69 A CA 1.837 53.870 52.037 -0.007 0.000 0.631 69 A CB -0.731 18.239 19.000 -0.050 0.000 0.814 69 A HN 0.251 nan 8.150 nan 0.000 0.446 70 H N -1.204 117.867 119.070 0.002 0.000 2.363 70 H HA -0.037 4.524 4.556 0.009 0.000 0.301 70 H C 2.637 177.968 175.328 0.006 0.000 1.074 70 H CA 1.593 57.641 56.048 -0.000 0.000 1.354 70 H CB -0.053 29.714 29.762 0.008 0.000 1.397 70 H HN 0.526 nan 8.280 nan 0.000 0.516 71 S N 0.165 115.946 115.700 0.135 0.000 2.368 71 S HA -0.195 4.285 4.470 0.017 0.000 0.225 71 S C 2.099 176.726 174.600 0.045 0.000 1.030 71 S CA 1.516 59.764 58.200 0.079 0.000 0.999 71 S CB -0.102 63.137 63.200 0.065 0.000 0.844 71 S HN 0.416 nan 8.310 nan 0.000 0.459 72 K N 0.334 120.753 120.400 0.032 0.000 2.148 72 K HA 0.049 4.379 4.320 0.017 0.000 0.204 72 K C 2.071 178.676 176.600 0.008 0.000 1.050 72 K CA 1.073 57.370 56.287 0.016 0.000 0.942 72 K CB -0.441 32.064 32.500 0.008 0.000 0.724 72 K HN 0.411 nan 8.250 nan 0.000 0.446 73 A N 1.089 123.907 122.820 -0.003 0.000 1.968 73 A HA -0.032 4.298 4.320 0.017 0.000 0.217 73 A C 2.009 179.596 177.584 0.004 0.000 1.169 73 A CA 0.787 52.819 52.037 -0.007 0.000 0.638 73 A CB -0.380 18.592 19.000 -0.047 0.000 0.812 73 A HN 0.291 nan 8.150 nan 0.000 0.446 74 L N -0.410 120.822 121.223 0.015 0.000 2.083 74 L HA -0.192 4.158 4.340 0.017 0.000 0.209 74 L C 1.957 178.833 176.870 0.011 0.000 1.083 74 L CA 1.239 56.088 54.840 0.016 0.000 0.752 74 L CB -0.643 41.434 42.059 0.031 0.000 0.899 74 L HN 0.289 nan 8.230 nan 0.000 0.433 75 D N -0.177 120.230 120.400 0.013 0.000 2.172 75 D HA -0.199 4.451 4.640 0.017 0.000 0.196 75 D C 2.329 178.635 176.300 0.010 0.000 0.999 75 D CA 1.934 55.940 54.000 0.010 0.000 0.856 75 D CB -0.064 40.742 40.800 0.011 0.000 0.934 75 D HN 0.422 nan 8.370 nan 0.000 0.453 76 S N -0.259 115.448 115.700 0.013 0.000 2.439 76 S HA 0.215 4.695 4.470 0.017 0.000 0.224 76 S C 2.061 176.671 174.600 0.016 0.000 1.029 76 S CA 0.575 58.785 58.200 0.016 0.000 0.946 76 S CB 0.183 63.397 63.200 0.024 0.000 0.797 76 S HN 0.223 nan 8.310 nan 0.000 0.504 77 A N 3.479 126.304 122.820 0.009 0.000 1.897 77 A HA -0.013 4.317 4.320 0.017 0.000 0.215 77 A C 2.120 179.710 177.584 0.010 0.000 1.181 77 A CA 1.363 53.400 52.037 0.001 0.000 0.620 77 A CB -0.673 18.310 19.000 -0.028 0.000 0.821 77 A HN 0.757 nan 8.150 nan 0.000 0.443 78 K N 0.534 120.939 120.400 0.009 0.000 2.589 78 K HA -0.049 4.281 4.320 0.017 0.000 0.192 78 K C 1.402 178.007 176.600 0.009 0.000 1.029 78 K CA 1.225 57.518 56.287 0.010 0.000 1.031 78 K CB -0.032 32.469 32.500 0.001 0.000 0.821 78 K HN 0.578 nan 8.250 nan 0.000 0.502 79 K N 1.048 121.456 120.400 0.012 0.000 2.308 79 K HA -0.027 4.303 4.320 0.017 0.000 0.197 79 K C -0.264 176.345 176.600 0.015 0.000 1.049 79 K CA 0.253 56.547 56.287 0.011 0.000 0.991 79 K CB -0.097 32.409 32.500 0.011 0.000 0.836 79 K HN 0.311 nan 8.250 nan 0.000 0.500 80 N N -0.258 118.454 118.700 0.021 0.000 2.466 80 N HA 0.322 5.072 4.740 0.017 0.000 0.294 80 N C 0.586 176.115 175.510 0.031 0.000 1.129 80 N CA -0.210 52.855 53.050 0.025 0.000 0.931 80 N CB 1.634 40.139 38.487 0.029 0.000 1.193 80 N HN 0.002 nan 8.380 nan 0.000 0.500 81 A N 1.042 123.880 122.820 0.028 0.000 2.019 81 A HA -0.157 4.173 4.320 0.017 0.000 0.219 81 A C 1.603 179.217 177.584 0.049 0.000 1.164 81 A CA 1.193 53.248 52.037 0.031 0.000 0.644 81 A CB -0.579 18.433 19.000 0.020 0.000 0.805 81 A HN 0.771 nan 8.150 nan 0.000 0.449 82 K N -0.811 119.625 120.400 0.061 0.000 2.487 82 K HA 0.328 4.658 4.320 0.017 0.000 0.192 82 K C -0.128 176.567 176.600 0.159 0.000 1.027 82 K CA 0.063 56.413 56.287 0.105 0.000 1.054 82 K CB -0.194 32.362 32.500 0.093 0.000 0.824 82 K HN 0.422 nan 8.250 nan 0.000 0.510 83 L N 0.457 121.738 121.223 0.097 0.000 3.737 83 L HA -0.221 4.129 4.340 0.017 0.000 0.418 83 L C -0.363 176.503 176.870 -0.006 0.000 1.216 83 L CA -0.101 54.779 54.840 0.067 0.000 0.915 83 L CB -1.416 40.716 42.059 0.121 0.000 1.834 83 L HN 0.274 nan 8.230 nan 0.000 0.943 84 M N 0.918 120.521 119.600 0.005 0.000 2.080 84 M HA 0.629 5.119 4.480 0.017 0.000 0.350 84 M C 0.649 176.935 176.300 -0.024 0.000 1.173 84 M CA -0.020 55.246 55.300 -0.057 0.000 1.052 84 M CB 1.184 33.778 32.600 -0.012 0.000 1.577 84 M HN 0.215 nan 8.290 nan 0.000 0.455 85 A N 3.438 126.235 122.820 -0.038 0.000 2.346 85 A HA 0.556 4.886 4.320 0.017 0.000 0.255 85 A C 0.249 177.934 177.584 0.168 0.000 1.113 85 A CA 0.004 52.079 52.037 0.064 0.000 0.798 85 A CB -0.181 18.878 19.000 0.099 0.000 1.073 85 A HN 0.941 nan 8.150 nan 0.000 0.502 86 S N -0.420 115.360 115.700 0.134 0.000 2.603 86 S HA 0.204 4.684 4.470 0.017 0.000 0.268 86 S C 0.706 175.345 174.600 0.064 0.000 1.317 86 S CA 0.009 58.265 58.200 0.093 0.000 1.012 86 S CB 0.799 64.019 63.200 0.033 0.000 0.926 86 S HN 0.612 nan 8.310 nan 0.000 0.539 87 K N 0.777 121.036 120.400 -0.235 0.000 2.147 87 K HA -0.166 4.164 4.320 0.017 0.000 0.205 87 K C 2.159 178.702 176.600 -0.095 0.000 1.049 87 K CA 1.677 57.663 56.287 -0.503 0.000 0.936 87 K CB -0.191 31.915 32.500 -0.656 0.000 0.722 87 K HN 0.863 nan 8.250 nan 0.000 0.446 88 E N 1.254 121.420 120.200 -0.057 0.000 2.031 88 E HA -0.213 4.147 4.350 0.017 0.000 0.193 88 E C 1.304 177.921 176.600 0.028 0.000 0.994 88 E CA 1.589 57.982 56.400 -0.012 0.000 0.800 88 E CB 0.119 29.808 29.700 -0.018 0.000 0.752 88 E HN 0.177 nan 8.360 nan 0.000 0.447 89 D N -0.036 120.392 120.400 0.047 0.000 2.144 89 D HA -0.150 4.500 4.640 0.017 0.000 0.199 89 D C 1.646 177.985 176.300 0.064 0.000 0.984 89 D CA 0.679 54.703 54.000 0.041 0.000 0.834 89 D CB -0.427 40.396 40.800 0.039 0.000 0.955 89 D HN 0.200 nan 8.370 nan 0.000 0.465 90 F N 1.863 121.806 119.950 -0.011 0.000 2.051 90 F HA -0.177 4.358 4.527 0.013 0.000 0.296 90 F C 2.291 178.098 175.800 0.011 0.000 1.122 90 F CA 1.729 59.741 58.000 0.019 0.000 1.201 90 F CB -0.455 38.655 39.000 0.184 0.000 0.978 90 F HN -0.045 nan 8.300 nan 0.000 0.472 91 A N 0.175 123.080 122.820 0.142 0.000 1.940 91 A HA -0.097 4.234 4.320 0.017 0.000 0.219 91 A C 2.334 179.887 177.584 -0.052 0.000 1.176 91 A CA 1.849 53.903 52.037 0.029 0.000 0.631 91 A CB -1.558 17.485 19.000 0.072 0.000 0.814 91 A HN 0.528 nan 8.150 nan 0.000 0.446 92 A N -0.835 121.956 122.820 -0.048 0.000 1.968 92 A HA 0.107 4.437 4.320 0.017 0.000 0.217 92 A C 2.166 179.682 177.584 -0.114 0.000 1.169 92 A CA 1.468 53.469 52.037 -0.061 0.000 0.638 92 A CB -0.648 18.328 19.000 -0.041 0.000 0.812 92 A HN 0.338 nan 8.150 nan 0.000 0.446 93 V N 0.999 120.792 119.914 -0.201 0.000 2.358 93 V HA -0.225 3.905 4.120 0.017 0.000 0.246 93 V C 2.206 178.166 176.094 -0.223 0.000 1.047 93 V CA 2.052 64.166 62.300 -0.310 0.000 1.035 93 V CB -0.809 30.700 31.823 -0.523 0.000 0.658 93 V HN 0.557 nan 8.190 nan 0.000 0.452 94 N N 0.028 118.591 118.700 -0.228 0.000 2.188 94 N HA -0.175 4.575 4.740 0.017 0.000 0.184 94 N C 1.891 177.377 175.510 -0.040 0.000 1.018 94 N CA 1.515 54.509 53.050 -0.094 0.000 0.858 94 N CB -0.148 38.331 38.487 -0.013 0.000 0.989 94 N HN 0.697 nan 8.380 nan 0.000 0.426 95 E N 0.745 120.918 120.200 -0.045 0.000 2.107 95 E HA 0.006 4.366 4.350 0.017 0.000 0.191 95 E C 1.855 178.434 176.600 -0.035 0.000 0.982 95 E CA 0.867 57.248 56.400 -0.031 0.000 0.809 95 E CB -0.009 29.677 29.700 -0.022 0.000 0.756 95 E HN 0.266 nan 8.360 nan 0.000 0.459 96 A N 1.115 123.915 122.820 -0.035 0.000 1.877 96 A HA -0.154 4.176 4.320 0.017 0.000 0.216 96 A C 2.218 179.801 177.584 -0.002 0.000 1.186 96 A CA 1.280 53.308 52.037 -0.016 0.000 0.620 96 A CB -0.784 18.212 19.000 -0.007 0.000 0.822 96 A HN 0.349 nan 8.150 nan 0.000 0.443 97 L N -0.829 120.400 121.223 0.010 0.000 2.083 97 L HA -0.213 4.137 4.340 0.017 0.000 0.209 97 L C 3.082 179.934 176.870 -0.029 0.000 1.083 97 L CA 0.992 55.853 54.840 0.035 0.000 0.752 97 L CB -0.499 41.608 42.059 0.079 0.000 0.899 97 L HN 0.467 nan 8.230 nan 0.000 0.433 98 A N 0.054 122.840 122.820 -0.057 0.000 1.902 98 A HA -0.193 4.137 4.320 0.017 0.000 0.217 98 A C 2.378 179.895 177.584 -0.112 0.000 1.181 98 A CA 1.387 53.359 52.037 -0.109 0.000 0.623 98 A CB -0.400 18.535 19.000 -0.109 0.000 0.818 98 A HN 0.325 nan 8.150 nan 0.000 0.443 99 R N -1.340 119.116 120.500 -0.073 0.000 2.090 99 R HA -0.010 4.340 4.340 0.017 0.000 0.228 99 R C 2.319 178.580 176.300 -0.065 0.000 1.110 99 R CA 1.421 57.482 56.100 -0.066 0.000 0.973 99 R CB -0.364 29.911 30.300 -0.042 0.000 0.869 99 R HN 0.671 nan 8.270 nan 0.000 0.440 100 M N 0.718 120.290 119.600 -0.047 0.000 2.175 100 M HA -0.114 4.376 4.480 0.017 0.000 0.264 100 M C 1.831 178.079 176.300 -0.085 0.000 1.063 100 M CA 1.684 56.964 55.300 -0.032 0.000 1.119 100 M CB 0.079 32.687 32.600 0.015 0.000 1.377 100 M HN 0.097 nan 8.290 nan 0.000 0.415 101 I N 0.420 120.890 120.570 -0.168 0.000 2.546 101 I HA -0.165 4.015 4.170 0.017 0.000 0.255 101 I C 2.502 178.414 176.117 -0.341 0.000 1.163 101 I CA 0.808 61.873 61.300 -0.391 0.000 1.457 101 I CB -0.555 37.065 38.000 -0.634 0.000 1.092 101 I HN 0.347 nan 8.210 nan 0.000 0.434 102 A N 0.634 123.325 122.820 -0.216 0.000 2.067 102 A HA -0.172 4.158 4.320 0.017 0.000 0.219 102 A C 2.377 179.891 177.584 -0.116 0.000 1.158 102 A CA 1.837 53.776 52.037 -0.164 0.000 0.661 102 A CB -0.538 18.390 19.000 -0.121 0.000 0.801 102 A HN 0.514 nan 8.150 nan 0.000 0.452 103 S N -0.900 114.743 115.700 -0.094 0.000 2.593 103 S HA 0.546 5.026 4.470 0.017 0.000 0.217 103 S C 0.849 175.427 174.600 -0.037 0.000 0.966 103 S CA 0.298 58.466 58.200 -0.053 0.000 0.914 103 S CB -0.445 62.737 63.200 -0.030 0.000 0.776 103 S HN 0.769 nan 8.310 nan 0.000 0.523 104 A N 1.814 124.599 122.820 -0.060 0.000 2.304 104 A HA 0.375 4.705 4.320 0.017 0.000 0.271 104 A C 0.162 177.761 177.584 0.025 0.000 1.091 104 A CA -0.523 51.519 52.037 0.009 0.000 0.812 104 A CB 0.098 19.133 19.000 0.058 0.000 1.056 104 A HN 0.441 nan 8.150 nan 0.000 0.489 105 D N 0.842 121.286 120.400 0.073 0.000 2.434 105 D HA 0.011 4.661 4.640 0.017 0.000 0.252 105 D C 0.782 177.141 176.300 0.099 0.000 1.185 105 D CA 0.311 54.351 54.000 0.067 0.000 0.886 105 D CB 0.607 41.451 40.800 0.073 0.000 1.148 105 D HN 0.515 nan 8.370 nan 0.000 0.483 106 K N 2.601 123.038 120.400 0.061 0.000 2.026 106 K HA -0.205 4.125 4.320 0.017 0.000 0.208 106 K C 2.170 178.841 176.600 0.118 0.000 1.048 106 K CA 1.522 57.853 56.287 0.073 0.000 0.929 106 K CB 0.111 32.625 32.500 0.024 0.000 0.713 106 K HN 0.547 nan 8.250 nan 0.000 0.439 107 Q N 0.608 120.459 119.800 0.085 0.000 2.079 107 Q HA -0.131 4.219 4.340 0.017 0.000 0.200 107 Q C 1.921 177.975 176.000 0.091 0.000 0.974 107 Q CA 1.307 57.157 55.803 0.077 0.000 0.840 107 Q CB -0.099 28.669 28.738 0.050 0.000 0.898 107 Q HN 0.211 nan 8.270 nan 0.000 0.430 108 K N 0.229 120.687 120.400 0.097 0.000 2.097 108 K HA -0.136 4.194 4.320 0.017 0.000 0.206 108 K C 1.823 178.482 176.600 0.099 0.000 1.049 108 K CA 1.203 57.541 56.287 0.084 0.000 0.933 108 K CB -0.183 32.367 32.500 0.085 0.000 0.717 108 K HN 0.073 nan 8.250 nan 0.000 0.442 109 F N 1.499 121.471 119.950 0.036 0.000 2.084 109 F HA -0.160 4.375 4.527 0.015 0.000 0.296 109 F C 2.201 178.034 175.800 0.054 0.000 1.111 109 F CA 1.442 59.470 58.000 0.046 0.000 1.224 109 F CB -0.329 38.692 39.000 0.035 0.000 0.991 109 F HN -0.029 nan 8.300 nan 0.000 0.471 110 A N 0.092 123.087 122.820 0.292 0.000 2.019 110 A HA -0.050 4.280 4.320 0.017 0.000 0.219 110 A C 2.245 179.872 177.584 0.071 0.000 1.164 110 A CA 1.463 53.617 52.037 0.196 0.000 0.644 110 A CB -1.431 17.664 19.000 0.160 0.000 0.805 110 A HN 0.466 nan 8.150 nan 0.000 0.449 111 A N -0.574 122.268 122.820 0.036 0.000 2.119 111 A HA 0.149 4.479 4.320 0.017 0.000 0.217 111 A C 1.911 179.479 177.584 -0.027 0.000 1.153 111 A CA 0.887 52.928 52.037 0.007 0.000 0.692 111 A CB -0.482 18.521 19.000 0.006 0.000 0.799 111 A HN 0.471 nan 8.150 nan 0.000 0.458 112 L N -0.906 120.267 121.223 -0.083 0.000 2.362 112 L HA -0.133 4.217 4.340 0.017 0.000 0.219 112 L C 2.602 179.483 176.870 0.018 0.000 1.134 112 L CA 1.132 55.933 54.840 -0.065 0.000 0.807 112 L CB -0.355 41.598 42.059 -0.178 0.000 0.927 112 L HN 0.489 nan 8.230 nan 0.000 0.447 113 R N 0.215 120.724 120.500 0.014 0.000 2.105 113 R HA -0.174 4.176 4.340 0.017 0.000 0.239 113 R C 1.786 178.121 176.300 0.058 0.000 1.135 113 R CA 1.946 58.078 56.100 0.052 0.000 0.967 113 R CB -0.095 30.248 30.300 0.072 0.000 0.861 113 R HN 0.425 nan 8.270 nan 0.000 0.442 114 T N -3.935 110.644 114.554 0.041 0.000 3.085 114 T HA 0.393 4.753 4.350 0.017 0.000 0.264 114 T C 1.280 175.989 174.700 0.015 0.000 1.019 114 T CA 0.122 62.242 62.100 0.034 0.000 0.910 114 T CB 1.078 69.959 68.868 0.021 0.000 1.059 114 T HN 0.228 nan 8.240 nan 0.000 0.542 115 A N 1.059 123.874 122.820 -0.008 0.000 1.930 115 A HA 0.407 4.737 4.320 0.017 0.000 0.215 115 A C 0.451 177.902 177.584 -0.220 0.000 1.176 115 A CA 0.176 52.131 52.037 -0.136 0.000 0.632 115 A CB -0.522 18.338 19.000 -0.233 0.000 0.819 115 A HN 0.516 nan 8.150 nan 0.000 0.445 116 F N 1.370 121.351 119.950 0.051 0.000 2.399 116 F HA 0.321 4.859 4.527 0.018 0.000 0.342 116 F C -1.773 174.109 175.800 0.136 0.000 1.106 116 F CA -2.359 55.706 58.000 0.109 0.000 1.196 116 F CB 0.592 39.699 39.000 0.179 0.000 1.163 116 F HN 0.073 nan 8.300 nan 0.000 0.547 117 P HA -0.039 nan 4.420 nan 0.000 0.267 117 P C -0.356 177.132 177.300 0.315 0.000 1.205 117 P CA 0.165 63.393 63.100 0.214 0.000 0.765 117 P CB 0.768 32.547 31.700 0.132 0.000 0.828 118 E N 1.104 121.428 120.200 0.206 0.000 2.440 118 E HA -0.224 4.136 4.350 0.017 0.000 0.246 118 E C 0.957 177.664 176.600 0.178 0.000 1.165 118 E CA 0.981 57.496 56.400 0.191 0.000 0.726 118 E CB -1.631 28.192 29.700 0.206 0.000 1.271 118 E HN 0.540 nan 8.360 nan 0.000 0.397 119 S N -1.140 114.622 115.700 0.104 0.000 2.515 119 S HA -0.148 4.332 4.470 0.017 0.000 0.231 119 S C 1.719 176.254 174.600 -0.107 0.000 0.987 119 S CA 0.884 59.019 58.200 -0.108 0.000 0.936 119 S CB 0.107 63.282 63.200 -0.041 0.000 0.766 119 S HN 0.457 nan 8.310 nan 0.000 0.528 120 R N 1.134 121.616 120.500 -0.031 0.000 2.090 120 R HA 0.015 4.365 4.340 0.017 0.000 0.228 120 R C 1.761 178.041 176.300 -0.033 0.000 1.110 120 R CA 1.411 57.488 56.100 -0.038 0.000 0.973 120 R CB -0.183 30.109 30.300 -0.014 0.000 0.869 120 R HN 0.309 nan 8.270 nan 0.000 0.440 121 E N 0.547 120.746 120.200 -0.003 0.000 2.152 121 E HA -0.142 4.218 4.350 0.017 0.000 0.192 121 E C 1.615 178.211 176.600 -0.006 0.000 0.983 121 E CA 0.729 57.137 56.400 0.013 0.000 0.818 121 E CB -0.183 29.547 29.700 0.050 0.000 0.758 121 E HN 0.260 nan 8.360 nan 0.000 0.467 122 L N 0.638 121.824 121.223 -0.062 0.000 2.044 122 L HA -0.124 4.226 4.340 0.017 0.000 0.205 122 L C 2.252 179.065 176.870 -0.094 0.000 1.075 122 L CA 1.884 56.655 54.840 -0.116 0.000 0.747 122 L CB -0.651 41.179 42.059 -0.381 0.000 0.903 122 L HN 0.095 nan 8.230 nan 0.000 0.435 123 Q N -0.540 119.189 119.800 -0.118 0.000 2.096 123 Q HA -0.168 4.182 4.340 0.017 0.000 0.204 123 Q C 2.064 178.048 176.000 -0.027 0.000 0.982 123 Q CA 1.954 57.700 55.803 -0.094 0.000 0.850 123 Q CB -0.583 28.078 28.738 -0.129 0.000 0.901 123 Q HN 0.651 nan 8.270 nan 0.000 0.422 124 G N 0.682 109.474 108.800 -0.014 0.000 2.442 124 G HA2 -0.261 3.709 3.960 0.017 0.000 0.219 124 G HA3 -0.261 3.709 3.960 0.017 0.000 0.219 124 G C 1.248 176.199 174.900 0.085 0.000 1.141 124 G CA 0.908 46.038 45.100 0.051 0.000 0.763 124 G HN 0.314 nan 8.290 nan 0.000 0.554 125 K N -0.146 120.279 120.400 0.042 0.000 2.097 125 K HA 0.105 4.436 4.320 0.017 0.000 0.205 125 K C 2.467 179.098 176.600 0.052 0.000 1.050 125 K CA 0.564 56.872 56.287 0.035 0.000 0.938 125 K CB -0.227 32.286 32.500 0.022 0.000 0.718 125 K HN 0.279 nan 8.250 nan 0.000 0.442 126 L N -0.098 121.166 121.223 0.067 0.000 2.056 126 L HA -0.150 4.200 4.340 0.017 0.000 0.207 126 L C 2.371 179.326 176.870 0.142 0.000 1.078 126 L CA 0.854 55.755 54.840 0.101 0.000 0.749 126 L CB -0.393 41.695 42.059 0.050 0.000 0.901 126 L HN 0.085 nan 8.230 nan 0.000 0.433 127 F N 1.217 121.145 119.950 -0.038 0.000 2.102 127 F HA -0.220 4.317 4.527 0.016 0.000 0.298 127 F C 2.447 178.224 175.800 -0.038 0.000 1.105 127 F CA 1.157 59.132 58.000 -0.043 0.000 1.239 127 F CB -0.494 38.469 39.000 -0.062 0.000 0.991 127 F HN 0.000 nan 8.300 nan 0.000 0.474 128 A N -0.091 122.712 122.820 -0.029 0.000 2.024 128 A HA -0.062 4.269 4.320 0.017 0.000 0.220 128 A C 2.314 179.798 177.584 -0.166 0.000 1.164 128 A CA 1.569 53.505 52.037 -0.169 0.000 0.643 128 A CB -1.683 17.277 19.000 -0.067 0.000 0.806 128 A HN 0.514 nan 8.150 nan 0.000 0.451 129 G N -1.255 107.490 108.800 -0.092 0.000 3.042 129 G HA2 0.173 4.143 3.960 0.017 0.000 0.212 129 G HA3 0.173 4.143 3.960 0.017 0.000 0.212 129 G C 0.292 175.142 174.900 -0.082 0.000 1.166 129 G CA -0.257 44.790 45.100 -0.089 0.000 0.767 129 G HN 0.419 nan 8.290 nan 0.000 0.546 130 N N 0.377 119.015 118.700 -0.104 0.000 2.525 130 N HA 0.149 4.899 4.740 0.017 0.000 0.288 130 N C -0.885 174.529 175.510 -0.161 0.000 1.242 130 N CA -0.739 52.267 53.050 -0.073 0.000 0.905 130 N CB 0.721 39.221 38.487 0.022 0.000 1.258 130 N HN 0.023 nan 8.380 nan 0.000 0.551 131 N N 0.566 119.216 118.700 -0.083 0.000 2.470 131 N HA 0.095 4.845 4.740 0.017 0.000 0.268 131 N C 0.600 176.044 175.510 -0.110 0.000 1.136 131 N CA -0.102 52.892 53.050 -0.092 0.000 0.961 131 N CB 1.164 39.652 38.487 0.002 0.000 1.067 131 N HN 0.561 nan 8.380 nan 0.000 0.468 132 A N 4.732 127.388 122.820 -0.273 0.000 1.908 132 A HA -0.155 4.175 4.320 0.017 0.000 0.218 132 A C 1.603 179.235 177.584 0.079 0.000 1.181 132 A CA 1.199 53.090 52.037 -0.245 0.000 0.627 132 A CB -0.616 18.116 19.000 -0.446 0.000 0.818 132 A HN 0.712 nan 8.150 nan 0.000 0.445 133 F N -0.169 119.828 119.950 0.078 0.000 2.171 133 F HA -0.077 4.460 4.527 0.016 0.000 0.300 133 F C 2.309 178.175 175.800 0.110 0.000 1.090 133 F CA 1.352 59.411 58.000 0.098 0.000 1.293 133 F CB -0.680 38.355 39.000 0.059 0.000 1.013 133 F HN 0.422 nan 8.300 nan 0.000 0.486 134 E N 0.125 120.490 120.200 0.275 0.000 2.017 134 E HA -0.199 4.161 4.350 0.017 0.000 0.193 134 E C 2.392 179.113 176.600 0.201 0.000 0.997 134 E CA 1.221 57.736 56.400 0.192 0.000 0.804 134 E CB -0.250 29.526 29.700 0.127 0.000 0.757 134 E HN 0.247 nan 8.360 nan 0.000 0.448 135 A N 0.771 123.726 122.820 0.226 0.000 1.940 135 A HA -0.256 4.074 4.320 0.017 0.000 0.219 135 A C 1.924 179.676 177.584 0.280 0.000 1.176 135 A CA 1.862 54.056 52.037 0.262 0.000 0.631 135 A CB -0.601 18.635 19.000 0.395 0.000 0.814 135 A HN 0.349 nan 8.150 nan 0.000 0.446 136 E N -0.520 119.865 120.200 0.308 0.000 2.077 136 E HA -0.217 4.143 4.350 0.017 0.000 0.193 136 E C 2.101 178.866 176.600 0.275 0.000 0.989 136 E CA 1.509 58.078 56.400 0.282 0.000 0.800 136 E CB -0.131 29.740 29.700 0.285 0.000 0.746 136 E HN 0.698 nan 8.360 nan 0.000 0.452 137 K N 0.751 121.296 120.400 0.242 0.000 2.057 137 K HA -0.142 4.188 4.320 0.017 0.000 0.207 137 K C 2.132 178.854 176.600 0.204 0.000 1.049 137 K CA 1.218 57.620 56.287 0.193 0.000 0.931 137 K CB -0.119 32.476 32.500 0.158 0.000 0.714 137 K HN 0.098 nan 8.250 nan 0.000 0.440 138 A N 0.406 123.356 122.820 0.215 0.000 1.908 138 A HA -0.210 4.120 4.320 0.017 0.000 0.218 138 A C 2.095 179.898 177.584 0.365 0.000 1.181 138 A CA 1.545 53.720 52.037 0.231 0.000 0.627 138 A CB -0.971 18.131 19.000 0.169 0.000 0.818 138 A HN 0.606 nan 8.150 nan 0.000 0.445 139 Y N 0.881 121.317 120.300 0.228 0.000 2.224 139 Y HA -0.182 4.377 4.550 0.016 0.000 0.289 139 Y C 1.810 177.877 175.900 0.277 0.000 1.146 139 Y CA 1.895 60.150 58.100 0.258 0.000 1.182 139 Y CB -0.557 37.984 38.460 0.135 0.000 0.983 139 Y HN 0.429 nan 8.280 nan 0.000 0.524 140 D N -1.039 119.433 120.400 0.120 0.000 2.178 140 D HA -0.170 4.480 4.640 0.017 0.000 0.201 140 D C 2.399 178.710 176.300 0.018 0.000 0.980 140 D CA 1.675 55.670 54.000 -0.007 0.000 0.842 140 D CB -0.153 40.689 40.800 0.070 0.000 0.948 140 D HN 0.431 nan 8.370 nan 0.000 0.472 141 S N -0.700 115.090 115.700 0.151 0.000 2.406 141 S HA -0.149 4.331 4.470 0.017 0.000 0.228 141 S C 1.925 176.673 174.600 0.248 0.000 1.020 141 S CA 0.162 58.484 58.200 0.202 0.000 0.965 141 S CB -0.542 62.825 63.200 0.278 0.000 0.798 141 S HN 0.320 nan 8.310 nan 0.000 0.488 142 F N 2.781 122.833 119.950 0.170 0.000 2.134 142 F HA 0.096 4.632 4.527 0.015 0.000 0.299 142 F C 2.158 177.821 175.800 -0.229 0.000 1.097 142 F CA 1.488 59.446 58.000 -0.070 0.000 1.264 142 F CB -0.379 38.686 39.000 0.109 0.000 1.001 142 F HN 0.104 nan 8.300 nan 0.000 0.479 143 K N 0.320 120.508 120.400 -0.352 0.000 2.063 143 K HA -0.164 4.166 4.320 0.017 0.000 0.208 143 K C 2.312 178.720 176.600 -0.321 0.000 1.048 143 K CA 1.361 57.393 56.287 -0.424 0.000 0.928 143 K CB -0.694 31.586 32.500 -0.366 0.000 0.713 143 K HN 0.367 nan 8.250 nan 0.000 0.442 144 A N 1.738 124.436 122.820 -0.204 0.000 1.933 144 A HA -0.137 4.193 4.320 0.017 0.000 0.218 144 A C 2.098 179.569 177.584 -0.189 0.000 1.175 144 A CA 1.038 52.988 52.037 -0.145 0.000 0.628 144 A CB -0.544 18.418 19.000 -0.065 0.000 0.814 144 A HN 0.255 nan 8.150 nan 0.000 0.444 145 L N 0.203 121.273 121.223 -0.256 0.000 2.056 145 L HA -0.160 4.190 4.340 0.017 0.000 0.207 145 L C 2.967 179.609 176.870 -0.379 0.000 1.078 145 L CA 2.221 56.877 54.840 -0.307 0.000 0.749 145 L CB -0.615 41.181 42.059 -0.439 0.000 0.901 145 L HN 0.679 nan 8.230 nan 0.000 0.433 146 T N -4.269 109.966 114.554 -0.532 0.000 2.833 146 T HA -0.144 4.216 4.350 0.017 0.000 0.269 146 T C 1.877 176.410 174.700 -0.279 0.000 1.054 146 T CA 1.523 63.346 62.100 -0.462 0.000 1.135 146 T CB -0.395 68.147 68.868 -0.544 0.000 0.869 146 T HN 0.295 nan 8.240 nan 0.000 0.466 147 S N 1.741 117.302 115.700 -0.232 0.000 2.387 147 S HA 0.223 4.703 4.470 0.017 0.000 0.226 147 S C 2.627 177.148 174.600 -0.133 0.000 1.026 147 S CA 0.767 58.874 58.200 -0.154 0.000 0.972 147 S CB -0.729 62.397 63.200 -0.123 0.000 0.814 147 S HN 0.779 nan 8.310 nan 0.000 0.477 148 A N 1.346 124.081 122.820 -0.142 0.000 1.877 148 A HA -0.031 4.299 4.320 0.017 0.000 0.216 148 A C 2.331 179.842 177.584 -0.123 0.000 1.186 148 A CA 1.454 53.423 52.037 -0.114 0.000 0.620 148 A CB -0.930 18.006 19.000 -0.106 0.000 0.822 148 A HN 0.331 nan 8.150 nan 0.000 0.443 149 V N 0.226 120.043 119.914 -0.161 0.000 2.295 149 V HA -0.265 3.865 4.120 0.017 0.000 0.246 149 V C 2.664 178.668 176.094 -0.150 0.000 1.049 149 V CA 2.300 64.499 62.300 -0.169 0.000 1.024 149 V CB -0.847 30.839 31.823 -0.229 0.000 0.648 149 V HN 0.658 nan 8.190 nan 0.000 0.447 150 R N 0.146 120.559 120.500 -0.146 0.000 2.080 150 R HA -0.208 4.142 4.340 0.017 0.000 0.236 150 R C 2.106 178.354 176.300 -0.086 0.000 1.137 150 R CA 2.249 58.282 56.100 -0.112 0.000 0.943 150 R CB -0.519 29.722 30.300 -0.098 0.000 0.846 150 R HN 0.489 nan 8.270 nan 0.000 0.431 151 D N 0.215 120.566 120.400 -0.082 0.000 2.158 151 D HA -0.169 4.481 4.640 0.017 0.000 0.197 151 D C 1.453 177.717 176.300 -0.060 0.000 0.995 151 D CA 1.708 55.670 54.000 -0.063 0.000 0.846 151 D CB -0.166 40.598 40.800 -0.060 0.000 0.941 151 D HN 0.435 nan 8.370 nan 0.000 0.456 152 A N 0.098 122.875 122.820 -0.071 0.000 2.251 152 A HA 0.057 4.387 4.320 0.017 0.000 0.209 152 A C 1.224 178.769 177.584 -0.065 0.000 1.187 152 A CA 0.025 52.023 52.037 -0.064 0.000 0.823 152 A CB -0.036 18.924 19.000 -0.067 0.000 0.846 152 A HN 0.109 nan 8.150 nan 0.000 0.486 153 S N 0.528 116.184 115.700 -0.073 0.000 2.537 153 S HA 0.186 4.666 4.470 0.017 0.000 0.286 153 S C 1.009 175.579 174.600 -0.050 0.000 1.299 153 S CA 0.054 58.212 58.200 -0.071 0.000 1.067 153 S CB -0.128 63.025 63.200 -0.078 0.000 0.864 153 S HN 0.583 nan 8.310 nan 0.000 0.494 154 I N 2.284 122.827 120.570 -0.046 0.000 3.810 154 I HA 0.329 4.509 4.170 0.017 0.000 0.322 154 I C 0.641 176.743 176.117 -0.025 0.000 1.288 154 I CA -0.214 61.068 61.300 -0.031 0.000 1.143 154 I CB -0.814 37.170 38.000 -0.028 0.000 1.012 154 I HN 0.704 nan 8.210 nan 0.000 0.423 155 N N 2.916 121.599 118.700 -0.028 0.000 2.707 155 N HA -0.224 4.526 4.740 0.017 0.000 0.253 155 N C 1.011 176.520 175.510 -0.002 0.000 0.998 155 N CA 1.081 54.123 53.050 -0.014 0.000 0.751 155 N CB -1.246 37.235 38.487 -0.010 0.000 0.920 155 N HN 0.941 nan 8.380 nan 0.000 0.539 156 G N -1.999 106.799 108.800 -0.002 0.000 2.148 156 G HA2 -0.226 3.744 3.960 0.017 0.000 0.254 156 G HA3 -0.226 3.744 3.960 0.017 0.000 0.254 156 G C 1.035 175.935 174.900 0.000 0.000 0.981 156 G CA 0.912 46.017 45.100 0.007 0.000 0.670 156 G HN 1.344 nan 8.290 nan 0.000 0.528 157 A N -0.451 122.365 122.820 -0.006 0.000 2.178 157 A HA 0.186 4.517 4.320 0.017 0.000 0.218 157 A C 1.880 179.459 177.584 -0.008 0.000 1.157 157 A CA 1.824 53.856 52.037 -0.008 0.000 0.689 157 A CB -0.152 18.842 19.000 -0.011 0.000 0.787 157 A HN 0.456 nan 8.150 nan 0.000 0.465 158 K N -0.014 120.382 120.400 -0.007 0.000 2.618 158 K HA 0.395 4.725 4.320 0.017 0.000 0.207 158 K C 0.187 176.785 176.600 -0.002 0.000 1.058 158 K CA 0.207 56.490 56.287 -0.006 0.000 1.086 158 K CB 0.450 32.946 32.500 -0.006 0.000 0.827 158 K HN 0.356 nan 8.250 nan 0.000 0.481 159 A N 3.727 126.546 122.820 -0.002 0.000 2.498 159 A HA 0.175 4.505 4.320 0.017 0.000 0.239 159 A C -1.929 175.649 177.584 -0.010 0.000 1.068 159 A CA -0.685 51.351 52.037 -0.001 0.000 0.766 159 A CB -0.336 18.662 19.000 -0.004 0.000 1.003 159 A HN 0.071 nan 8.150 nan 0.000 0.497 160 P HA 0.259 nan 4.420 nan 0.000 0.277 160 P C -0.490 176.789 177.300 -0.036 0.000 1.240 160 P CA -0.283 62.809 63.100 -0.014 0.000 0.798 160 P CB 0.780 32.479 31.700 -0.002 0.000 0.979 161 V N 3.829 123.721 119.914 -0.036 0.000 2.614 161 V HA 0.104 4.234 4.120 0.017 0.000 0.291 161 V C 0.804 176.858 176.094 -0.067 0.000 1.049 161 V CA 0.136 62.404 62.300 -0.053 0.000 1.038 161 V CB 0.570 32.370 31.823 -0.038 0.000 0.980 161 V HN 0.471 nan 8.190 nan 0.000 0.481 162 I N 4.565 125.066 120.570 -0.116 0.000 2.447 162 I HA 0.466 4.646 4.170 0.017 0.000 0.287 162 I C 1.024 177.062 176.117 -0.130 0.000 1.023 162 I CA -0.389 60.830 61.300 -0.134 0.000 1.083 162 I CB 1.338 39.196 38.000 -0.238 0.000 1.245 162 I HN 0.721 nan 8.210 nan 0.000 0.434 163 A N 6.239 129.029 122.820 -0.050 0.000 1.873 163 A HA -0.158 4.172 4.320 0.017 0.000 0.219 163 A C 0.793 178.373 177.584 -0.006 0.000 1.269 163 A CA 1.708 53.736 52.037 -0.015 0.000 0.671 163 A CB -0.351 18.661 19.000 0.020 0.000 0.842 163 A HN 0.861 nan 8.150 nan 0.000 0.460 175 G N 0.950 109.737 108.800 -0.022 0.000 3.198 175 G HA2 0.253 4.223 3.960 0.017 0.000 0.203 175 G HA3 0.253 4.223 3.960 0.017 0.000 0.203 175 G C -1.395 173.491 174.900 -0.023 0.000 1.950 175 G CA -0.267 44.821 45.100 -0.020 0.000 0.798 175 G HN -0.061 nan 8.290 nan 0.000 0.720 176 P HA -0.015 nan 4.420 nan 0.000 0.215 176 P C 2.163 179.439 177.300 -0.039 0.000 1.153 176 P CA 0.735 63.816 63.100 -0.033 0.000 0.853 176 P CB -0.014 31.663 31.700 -0.039 0.000 0.788 177 V N 0.200 120.085 119.914 -0.048 0.000 2.233 177 V HA -0.235 3.895 4.120 0.017 0.000 0.247 177 V C 2.605 178.675 176.094 -0.041 0.000 1.050 177 V CA 2.674 64.939 62.300 -0.058 0.000 1.010 177 V CB -1.858 29.927 31.823 -0.064 0.000 0.637 177 V HN 0.183 nan 8.190 nan 0.000 0.444 178 G N -0.542 108.241 108.800 -0.029 0.000 2.469 178 G HA2 -0.281 3.689 3.960 0.017 0.000 0.219 178 G HA3 -0.281 3.689 3.960 0.017 0.000 0.219 178 G C 1.736 176.634 174.900 -0.004 0.000 1.150 178 G CA 1.001 46.091 45.100 -0.015 0.000 0.763 178 G HN 0.463 nan 8.290 nan 0.000 0.561 179 R N 0.356 120.852 120.500 -0.006 0.000 2.075 179 R HA 0.105 4.455 4.340 0.017 0.000 0.232 179 R C 3.049 179.359 176.300 0.015 0.000 1.126 179 R CA 1.040 57.142 56.100 0.004 0.000 0.963 179 R CB -0.381 29.919 30.300 -0.001 0.000 0.858 179 R HN 0.346 nan 8.270 nan 0.000 0.435 180 A N 1.227 124.048 122.820 0.001 0.000 1.972 180 A HA -0.082 4.248 4.320 0.017 0.000 0.219 180 A C 2.314 179.929 177.584 0.052 0.000 1.169 180 A CA 1.619 53.660 52.037 0.007 0.000 0.635 180 A CB -0.472 18.502 19.000 -0.043 0.000 0.810 180 A HN 0.396 nan 8.150 nan 0.000 0.446 181 A N -0.281 122.560 122.820 0.036 0.000 1.929 181 A HA -0.103 4.227 4.320 0.017 0.000 0.216 181 A C 2.115 179.782 177.584 0.139 0.000 1.176 181 A CA 1.761 53.850 52.037 0.087 0.000 0.628 181 A CB -0.385 18.629 19.000 0.024 0.000 0.816 181 A HN 0.522 nan 8.150 nan 0.000 0.444 182 K N -0.048 120.401 120.400 0.082 0.000 2.097 182 K HA -0.147 4.183 4.320 0.017 0.000 0.205 182 K C 1.785 178.446 176.600 0.102 0.000 1.050 182 K CA 1.348 57.681 56.287 0.077 0.000 0.938 182 K CB -0.075 32.451 32.500 0.043 0.000 0.718 182 K HN 0.334 nan 8.250 nan 0.000 0.442 183 K N 0.089 120.556 120.400 0.112 0.000 2.057 183 K HA -0.153 4.177 4.320 0.017 0.000 0.206 183 K C 2.052 178.754 176.600 0.169 0.000 1.050 183 K CA 1.088 57.444 56.287 0.115 0.000 0.935 183 K CB -0.486 32.075 32.500 0.102 0.000 0.715 183 K HN 0.167 nan 8.250 nan 0.000 0.439 184 F N 2.801 122.790 119.950 0.065 0.000 2.126 184 F HA -0.229 4.309 4.527 0.018 0.000 0.299 184 F C 2.292 178.183 175.800 0.152 0.000 1.096 184 F CA 1.429 59.491 58.000 0.103 0.000 1.255 184 F CB -0.318 38.730 39.000 0.080 0.000 0.997 184 F HN -0.095 nan 8.300 nan 0.000 0.479 185 S N 0.234 116.000 115.700 0.111 0.000 2.348 185 S HA -0.195 4.285 4.470 0.017 0.000 0.221 185 S C 1.825 176.542 174.600 0.195 0.000 1.033 185 S CA 1.411 59.683 58.200 0.120 0.000 1.010 185 S CB -0.402 62.880 63.200 0.138 0.000 0.891 185 S HN 0.394 nan 8.310 nan 0.000 0.442 186 E N 1.405 121.678 120.200 0.122 0.000 2.160 186 E HA -0.074 4.286 4.350 0.017 0.000 0.195 186 E C 2.111 178.760 176.600 0.082 0.000 0.991 186 E CA 1.147 57.602 56.400 0.093 0.000 0.810 186 E CB -0.467 29.267 29.700 0.058 0.000 0.742 186 E HN 0.516 nan 8.360 nan 0.000 0.466 187 A N 0.459 123.309 122.820 0.049 0.000 2.021 187 A HA -0.054 4.276 4.320 0.017 0.000 0.216 187 A C 2.270 179.855 177.584 0.002 0.000 1.163 187 A CA 1.664 53.723 52.037 0.036 0.000 0.676 187 A CB -0.357 18.677 19.000 0.058 0.000 0.818 187 A HN 0.358 nan 8.150 nan 0.000 0.453 188 T N -4.597 109.920 114.554 -0.062 0.000 3.044 188 T HA -0.047 4.313 4.350 0.017 0.000 0.255 188 T C 1.774 176.458 174.700 -0.026 0.000 1.073 188 T CA 0.966 63.032 62.100 -0.057 0.000 1.125 188 T CB -0.575 68.147 68.868 -0.244 0.000 0.908 188 T HN 0.324 nan 8.240 nan 0.000 0.480 189 Y N 3.828 124.054 120.300 -0.123 0.000 2.102 189 Y HA -0.058 4.502 4.550 0.017 0.000 0.280 189 Y C -0.969 174.774 175.900 -0.263 0.000 1.178 189 Y CA 1.600 59.430 58.100 -0.451 0.000 1.146 189 Y CB -1.148 37.133 38.460 -0.299 0.000 0.968 189 Y HN 0.252 nan 8.280 nan 0.000 0.504 190 P HA -0.120 nan 4.420 nan 0.000 0.226 190 P C 1.283 178.552 177.300 -0.053 0.000 1.153 190 P CA 1.684 64.790 63.100 0.009 0.000 0.777 190 P CB -0.055 31.679 31.700 0.056 0.000 0.794 191 I N -1.929 118.606 120.570 -0.060 0.000 2.429 191 I HA -0.101 4.080 4.170 0.017 0.000 0.247 191 I C 2.388 178.485 176.117 -0.034 0.000 1.099 191 I CA 0.858 62.142 61.300 -0.026 0.000 1.422 191 I CB -0.561 37.451 38.000 0.020 0.000 1.112 191 I HN -0.046 nan 8.210 nan 0.000 0.430 192 M N 2.044 121.588 119.600 -0.093 0.000 2.080 192 M HA -0.235 4.255 4.480 0.017 0.000 0.260 192 M C 1.777 178.049 176.300 -0.047 0.000 1.068 192 M CA 2.358 57.654 55.300 -0.006 0.000 1.109 192 M CB -0.963 31.328 32.600 -0.514 0.000 1.342 192 M HN 0.352 nan 8.290 nan 0.000 0.405 193 D N -0.601 119.580 120.400 -0.365 0.000 2.378 193 D HA -0.158 4.492 4.640 0.017 0.000 0.222 193 D C 1.229 177.477 176.300 -0.086 0.000 0.980 193 D CA 1.070 54.903 54.000 -0.278 0.000 0.907 193 D CB -0.652 39.930 40.800 -0.363 0.000 0.899 193 D HN 0.483 nan 8.370 nan 0.000 0.527 194 K N -0.429 119.936 120.400 -0.058 0.000 2.367 194 K HA 0.230 4.560 4.320 0.017 0.000 0.194 194 K C 0.495 177.059 176.600 -0.061 0.000 1.027 194 K CA -0.097 56.162 56.287 -0.046 0.000 1.075 194 K CB 0.723 33.194 32.500 -0.049 0.000 0.845 194 K HN 0.181 nan 8.250 nan 0.000 0.529 195 L N 0.868 122.055 121.223 -0.060 0.000 2.375 195 L HA 0.233 4.583 4.340 0.017 0.000 0.268 195 L C -0.044 176.711 176.870 -0.192 0.000 1.058 195 L CA -0.851 53.851 54.840 -0.230 0.000 0.803 195 L CB 0.759 42.489 42.059 -0.549 0.000 1.212 195 L HN -0.082 nan 8.230 nan 0.000 0.451 196 D N 0.329 120.580 120.400 -0.249 0.000 2.443 196 D HA 0.126 4.776 4.640 0.017 0.000 0.221 196 D C 0.133 176.329 176.300 -0.172 0.000 1.097 196 D CA -0.363 53.572 54.000 -0.108 0.000 0.865 196 D CB 0.680 41.434 40.800 -0.077 0.000 1.034 196 D HN 0.295 nan 8.370 nan 0.000 0.511 197 W N 2.128 123.405 121.300 -0.038 0.000 2.825 197 W HA 0.178 4.847 4.660 0.015 0.000 0.243 197 W C 2.114 178.626 176.519 -0.012 0.000 1.293 197 W CA 0.113 57.445 57.345 -0.022 0.000 1.403 197 W CB 0.311 29.761 29.460 -0.018 0.000 1.134 197 W HN 0.544 nan 8.180 nan 0.000 0.666 198 G N -0.200 108.678 108.800 0.130 0.000 2.986 198 G HA2 0.001 3.971 3.960 0.017 0.000 0.213 198 G HA3 0.001 3.971 3.960 0.017 0.000 0.213 198 G C 0.499 175.412 174.900 0.021 0.000 1.156 198 G CA -0.125 45.022 45.100 0.077 0.000 0.763 198 G HN 0.126 nan 8.290 nan 0.000 0.547 199 K N 1.340 121.729 120.400 -0.017 0.000 2.950 199 K HA 0.231 4.561 4.320 0.017 0.000 0.199 199 K C -0.834 175.709 176.600 -0.095 0.000 1.144 199 K CA -0.324 55.935 56.287 -0.046 0.000 0.983 199 K CB 0.483 32.959 32.500 -0.041 0.000 1.187 199 K HN 0.088 nan 8.250 nan 0.000 0.595 200 S N 2.077 117.717 115.700 -0.101 0.000 2.488 200 S HA 0.294 4.774 4.470 0.017 0.000 0.310 200 S C -1.428 173.114 174.600 -0.096 0.000 1.093 200 S CA -1.256 56.853 58.200 -0.152 0.000 1.129 200 S CB 1.126 64.201 63.200 -0.209 0.000 0.989 200 S HN 0.375 nan 8.310 nan 0.000 0.479 201 P HA -0.198 nan 4.420 nan 0.000 0.214 201 P C 0.873 178.151 177.300 -0.037 0.000 1.163 201 P CA 1.533 64.599 63.100 -0.057 0.000 0.889 201 P CB 0.215 31.878 31.700 -0.061 0.000 0.790 202 E N -0.237 119.933 120.200 -0.049 0.000 2.077 202 E HA -0.116 4.244 4.350 0.017 0.000 0.193 202 E C 2.257 178.869 176.600 0.020 0.000 0.989 202 E CA 0.920 57.309 56.400 -0.019 0.000 0.800 202 E CB -0.866 28.808 29.700 -0.044 0.000 0.746 202 E HN 0.234 nan 8.360 nan 0.000 0.452 203 I N 0.572 121.136 120.570 -0.009 0.000 2.315 203 I HA -0.174 4.006 4.170 0.017 0.000 0.248 203 I C 1.992 178.154 176.117 0.076 0.000 1.117 203 I CA 1.076 62.395 61.300 0.032 0.000 1.404 203 I CB -0.854 37.139 38.000 -0.012 0.000 1.071 203 I HN 0.037 nan 8.210 nan 0.000 0.419 204 S N 0.768 116.484 115.700 0.027 0.000 2.355 204 S HA -0.187 4.293 4.470 0.017 0.000 0.222 204 S C 1.989 176.607 174.600 0.030 0.000 1.031 204 S CA 1.380 59.591 58.200 0.019 0.000 0.993 204 S CB -0.128 63.066 63.200 -0.011 0.000 0.859 204 S HN 0.239 nan 8.310 nan 0.000 0.453 205 K N 1.029 121.450 120.400 0.034 0.000 2.097 205 K HA -0.094 4.236 4.320 0.017 0.000 0.206 205 K C 1.779 178.406 176.600 0.045 0.000 1.049 205 K CA 1.318 57.622 56.287 0.029 0.000 0.933 205 K CB -0.846 31.670 32.500 0.026 0.000 0.717 205 K HN 0.435 nan 8.250 nan 0.000 0.442 206 Y N 0.683 120.975 120.300 -0.013 0.000 2.114 206 Y HA -0.139 4.419 4.550 0.013 0.000 0.284 206 Y C 1.832 177.736 175.900 0.006 0.000 1.143 206 Y CA 2.070 60.168 58.100 -0.003 0.000 1.135 206 Y CB -0.217 38.235 38.460 -0.013 0.000 0.980 206 Y HN 0.029 nan 8.280 nan 0.000 0.499 207 I N 0.133 120.728 120.570 0.042 0.000 2.208 207 I HA -0.309 3.871 4.170 0.017 0.000 0.245 207 I C 2.546 178.626 176.117 -0.062 0.000 1.097 207 I CA 1.929 63.222 61.300 -0.012 0.000 1.363 207 I CB -0.470 37.562 38.000 0.053 0.000 1.051 207 I HN 0.355 nan 8.210 nan 0.000 0.413 208 E N 0.464 120.638 120.200 -0.044 0.000 2.106 208 E HA -0.229 4.131 4.350 0.017 0.000 0.192 208 E C 1.884 178.444 176.600 -0.066 0.000 0.984 208 E CA 1.994 58.370 56.400 -0.040 0.000 0.806 208 E CB 0.158 29.842 29.700 -0.026 0.000 0.750 208 E HN 0.578 nan 8.360 nan 0.000 0.458 209 T N -3.585 110.906 114.554 -0.105 0.000 2.975 209 T HA 0.409 4.769 4.350 0.017 0.000 0.257 209 T C 1.735 176.337 174.700 -0.164 0.000 1.003 209 T CA 0.309 62.345 62.100 -0.106 0.000 0.932 209 T CB 0.551 69.377 68.868 -0.071 0.000 1.087 209 T HN 0.152 nan 8.240 nan 0.000 0.512 210 A N 2.215 124.837 122.820 -0.330 0.000 1.851 210 A HA -0.046 4.284 4.320 0.017 0.000 0.216 210 A C 2.658 180.122 177.584 -0.201 0.000 1.195 210 A CA 2.258 54.037 52.037 -0.431 0.000 0.622 210 A CB -1.442 16.849 19.000 -1.182 0.000 0.831 210 A HN 0.525 nan 8.150 nan 0.000 0.444 211 S N -0.444 115.167 115.700 -0.148 0.000 2.359 211 S HA -0.104 4.376 4.470 0.017 0.000 0.224 211 S C 2.193 176.779 174.600 -0.023 0.000 1.035 211 S CA 1.788 59.966 58.200 -0.036 0.000 1.018 211 S CB -0.610 62.598 63.200 0.014 0.000 0.876 211 S HN 0.965 nan 8.310 nan 0.000 0.448 212 A N 1.137 123.934 122.820 -0.038 0.000 1.986 212 A HA -0.175 4.155 4.320 0.017 0.000 0.220 212 A C 2.109 179.679 177.584 -0.024 0.000 1.171 212 A CA 1.865 53.884 52.037 -0.030 0.000 0.640 212 A CB -0.562 18.413 19.000 -0.042 0.000 0.811 212 A HN 0.680 nan 8.150 nan 0.000 0.451 213 K N -1.655 118.728 120.400 -0.029 0.000 2.217 213 K HA -0.032 4.298 4.320 0.017 0.000 0.202 213 K C 0.238 176.837 176.600 -0.002 0.000 1.051 213 K CA 0.934 57.212 56.287 -0.015 0.000 0.952 213 K CB 0.094 32.586 32.500 -0.014 0.000 0.736 213 K HN 0.388 nan 8.250 nan 0.000 0.453 214 N N -0.492 118.210 118.700 0.003 0.000 2.785 214 N HA 0.124 4.874 4.740 0.017 0.000 0.224 214 N C -2.666 172.855 175.510 0.018 0.000 1.448 214 N CA -1.243 51.815 53.050 0.012 0.000 0.748 214 N CB 1.055 39.554 38.487 0.021 0.000 1.385 214 N HN -0.245 nan 8.380 nan 0.000 0.538 215 P HA -0.125 nan 4.420 nan 0.000 0.215 215 P C 1.140 178.460 177.300 0.034 0.000 1.157 215 P CA 1.407 64.530 63.100 0.038 0.000 0.874 215 P CB 0.533 32.260 31.700 0.044 0.000 0.790 216 K N -1.096 119.317 120.400 0.021 0.000 2.057 216 K HA -0.093 4.237 4.320 0.017 0.000 0.207 216 K C 2.200 178.793 176.600 -0.012 0.000 1.049 216 K CA 1.360 57.652 56.287 0.009 0.000 0.931 216 K CB -0.511 31.993 32.500 0.006 0.000 0.714 216 K HN 0.167 nan 8.250 nan 0.000 0.440 217 M N 0.371 119.962 119.600 -0.015 0.000 2.229 217 M HA -0.156 4.334 4.480 0.017 0.000 0.264 217 M C 2.209 178.456 176.300 -0.089 0.000 1.063 217 M CA 1.224 56.496 55.300 -0.046 0.000 1.114 217 M CB 0.049 32.635 32.600 -0.022 0.000 1.387 217 M HN 0.084 nan 8.290 nan 0.000 0.420 218 M N 0.596 120.183 119.600 -0.022 0.000 2.099 218 M HA -0.014 4.476 4.480 0.017 0.000 0.262 218 M C 2.069 178.358 176.300 -0.017 0.000 1.067 218 M CA 2.192 57.502 55.300 0.016 0.000 1.124 218 M CB -0.761 31.901 32.600 0.103 0.000 1.353 218 M HN 0.282 nan 8.290 nan 0.000 0.410 219 A N -0.598 122.227 122.820 0.008 0.000 1.933 219 A HA -0.218 4.112 4.320 0.017 0.000 0.218 219 A C 1.952 179.509 177.584 -0.044 0.000 1.175 219 A CA 2.285 54.331 52.037 0.015 0.000 0.628 219 A CB -1.330 17.686 19.000 0.028 0.000 0.814 219 A HN 0.657 nan 8.150 nan 0.000 0.444 220 D N -0.914 119.432 120.400 -0.090 0.000 2.144 220 D HA -0.012 4.638 4.640 0.017 0.000 0.200 220 D C 1.980 178.140 176.300 -0.234 0.000 0.978 220 D CA 1.522 55.449 54.000 -0.122 0.000 0.833 220 D CB -0.370 40.363 40.800 -0.111 0.000 0.961 220 D HN 0.298 nan 8.370 nan 0.000 0.470 221 G N 0.660 109.186 108.800 -0.456 0.000 2.418 221 G HA2 -0.193 3.777 3.960 0.017 0.000 0.217 221 G HA3 -0.193 3.777 3.960 0.017 0.000 0.217 221 G C 1.553 176.135 174.900 -0.531 0.000 1.158 221 G CA 0.604 45.089 45.100 -1.025 0.000 0.771 221 G HN 0.251 nan 8.290 nan 0.000 0.545 222 I N 1.567 122.054 120.570 -0.139 0.000 2.226 222 I HA -0.113 4.067 4.170 0.017 0.000 0.245 222 I C 2.323 178.484 176.117 0.073 0.000 1.100 222 I CA 1.399 62.791 61.300 0.153 0.000 1.374 222 I CB -0.923 37.173 38.000 0.160 0.000 1.057 222 I HN 0.143 nan 8.210 nan 0.000 0.413 223 D N 1.155 121.560 120.400 0.008 0.000 2.097 223 D HA -0.194 4.456 4.640 0.017 0.000 0.195 223 D C 2.181 178.486 176.300 0.009 0.000 0.989 223 D CA 1.449 55.458 54.000 0.015 0.000 0.827 223 D CB 0.065 40.863 40.800 -0.003 0.000 0.966 223 D HN 0.194 nan 8.370 nan 0.000 0.456 224 K N -0.791 119.590 120.400 -0.031 0.000 2.147 224 K HA -0.073 4.257 4.320 0.017 0.000 0.205 224 K C 2.092 178.705 176.600 0.022 0.000 1.049 224 K CA 1.375 57.651 56.287 -0.020 0.000 0.936 224 K CB -0.043 32.418 32.500 -0.066 0.000 0.722 224 K HN 0.144 nan 8.250 nan 0.000 0.446 225 T N 1.725 116.316 114.554 0.062 0.000 2.777 225 T HA -0.057 4.303 4.350 0.017 0.000 0.266 225 T C 1.778 176.527 174.700 0.080 0.000 1.040 225 T CA 0.848 63.009 62.100 0.102 0.000 1.141 225 T CB -0.070 68.929 68.868 0.218 0.000 0.868 225 T HN 0.109 nan 8.240 nan 0.000 0.444 226 L N 0.800 122.069 121.223 0.076 0.000 2.046 226 L HA -0.096 4.254 4.340 0.017 0.000 0.208 226 L C 2.816 179.723 176.870 0.062 0.000 1.077 226 L CA 1.524 56.403 54.840 0.065 0.000 0.747 226 L CB -0.622 41.475 42.059 0.065 0.000 0.896 226 L HN 0.390 nan 8.230 nan 0.000 0.432 227 E N 0.431 120.663 120.200 0.054 0.000 2.049 227 E HA -0.230 4.130 4.350 0.017 0.000 0.198 227 E C 2.242 178.879 176.600 0.061 0.000 1.007 227 E CA 1.868 58.298 56.400 0.049 0.000 0.809 227 E CB 0.047 29.768 29.700 0.035 0.000 0.749 227 E HN 0.224 nan 8.360 nan 0.000 0.450 228 V N 1.207 121.163 119.914 0.070 0.000 2.392 228 V HA -0.287 3.843 4.120 0.017 0.000 0.249 228 V C 2.463 178.629 176.094 0.120 0.000 1.059 228 V CA 1.847 64.210 62.300 0.106 0.000 1.051 228 V CB -0.741 31.149 31.823 0.112 0.000 0.658 228 V HN 0.475 nan 8.190 nan 0.000 0.455 229 A N -0.496 122.384 122.820 0.101 0.000 1.933 229 A HA -0.137 4.193 4.320 0.017 0.000 0.218 229 A C 2.028 179.658 177.584 0.076 0.000 1.175 229 A CA 1.418 53.513 52.037 0.095 0.000 0.628 229 A CB -0.450 18.597 19.000 0.078 0.000 0.814 229 A HN 0.407 nan 8.150 nan 0.000 0.444 230 L N 0.586 121.849 121.223 0.066 0.000 2.362 230 L HA -0.082 4.268 4.340 0.017 0.000 0.219 230 L C 2.634 179.534 176.870 0.051 0.000 1.134 230 L CA 2.298 57.170 54.840 0.054 0.000 0.807 230 L CB -1.561 40.527 42.059 0.049 0.000 0.927 230 L HN 0.693 nan 8.230 nan 0.000 0.447 231 T N -4.784 109.806 114.554 0.060 0.000 3.081 231 T HA 0.087 4.447 4.350 0.017 0.000 0.255 231 T C 0.954 175.684 174.700 0.049 0.000 1.113 231 T CA -0.068 62.063 62.100 0.053 0.000 1.082 231 T CB -0.033 68.872 68.868 0.062 0.000 0.939 231 T HN 0.031 nan 8.240 nan 0.000 0.506 232 M N 2.390 122.026 119.600 0.059 0.000 2.228 232 M HA 0.247 4.737 4.480 0.017 0.000 0.326 232 M C 0.587 176.907 176.300 0.034 0.000 1.122 232 M CA -0.562 54.766 55.300 0.048 0.000 1.161 232 M CB 0.370 33.009 32.600 0.064 0.000 1.437 232 M HN 0.075 nan 8.290 nan 0.000 0.465 233 N N 1.789 120.502 118.700 0.022 0.000 2.431 233 N HA -0.047 4.703 4.740 0.017 0.000 0.265 233 N C 0.337 175.862 175.510 0.026 0.000 1.184 233 N CA 0.142 53.203 53.050 0.019 0.000 0.943 233 N CB 1.111 39.604 38.487 0.009 0.000 1.080 233 N HN 0.612 nan 8.380 nan 0.000 0.477 234 Q N 3.460 123.276 119.800 0.027 0.000 2.181 234 Q HA -0.094 4.256 4.340 0.017 0.000 0.205 234 Q C 0.988 177.006 176.000 0.031 0.000 0.980 234 Q CA 1.639 57.461 55.803 0.031 0.000 0.862 234 Q CB 0.061 28.816 28.738 0.028 0.000 0.905 234 Q HN 0.603 nan 8.270 nan 0.000 0.429 235 N N -0.645 118.070 118.700 0.024 0.000 2.244 235 N HA -0.086 4.664 4.740 0.017 0.000 0.183 235 N C 1.367 176.898 175.510 0.034 0.000 1.016 235 N CA 1.200 54.264 53.050 0.024 0.000 0.866 235 N CB -0.262 38.234 38.487 0.015 0.000 0.980 235 N HN 0.357 nan 8.380 nan 0.000 0.430 236 A N 1.226 124.064 122.820 0.031 0.000 1.969 236 A HA -0.005 4.325 4.320 0.017 0.000 0.218 236 A C 2.305 179.921 177.584 0.053 0.000 1.169 236 A CA 0.614 52.672 52.037 0.035 0.000 0.635 236 A CB -0.466 18.544 19.000 0.018 0.000 0.810 236 A HN 0.155 nan 8.150 nan 0.000 0.445 237 I N 0.198 120.801 120.570 0.054 0.000 2.179 237 I HA -0.269 3.911 4.170 0.017 0.000 0.242 237 I C 2.063 178.228 176.117 0.081 0.000 1.088 237 I CA 1.247 62.587 61.300 0.065 0.000 1.357 237 I CB -0.449 37.586 38.000 0.057 0.000 1.051 237 I HN 0.326 nan 8.210 nan 0.000 0.409 238 N N 0.902 119.647 118.700 0.074 0.000 2.120 238 N HA -0.185 4.565 4.740 0.017 0.000 0.188 238 N C 1.404 176.994 175.510 0.134 0.000 1.024 238 N CA 1.413 54.517 53.050 0.090 0.000 0.852 238 N CB -0.528 37.993 38.487 0.057 0.000 1.003 238 N HN 0.383 nan 8.380 nan 0.000 0.424 239 D N 1.071 121.540 120.400 0.116 0.000 2.097 239 D HA -0.070 4.580 4.640 0.017 0.000 0.195 239 D C 1.862 178.268 176.300 0.177 0.000 0.989 239 D CA 1.173 55.264 54.000 0.153 0.000 0.827 239 D CB -0.212 40.648 40.800 0.100 0.000 0.966 239 D HN 0.215 nan 8.370 nan 0.000 0.456 240 A N 1.012 123.919 122.820 0.144 0.000 1.877 240 A HA -0.144 4.186 4.320 0.017 0.000 0.216 240 A C 2.615 180.367 177.584 0.279 0.000 1.186 240 A CA 1.298 53.443 52.037 0.179 0.000 0.620 240 A CB -0.877 18.220 19.000 0.161 0.000 0.822 240 A HN 0.128 nan 8.150 nan 0.000 0.443 241 V N -1.184 118.849 119.914 0.199 0.000 2.287 241 V HA -0.270 3.860 4.120 0.017 0.000 0.248 241 V C 2.310 178.533 176.094 0.216 0.000 1.053 241 V CA 2.347 64.747 62.300 0.166 0.000 1.027 241 V CB -0.920 30.974 31.823 0.119 0.000 0.646 241 V HN 0.640 nan 8.190 nan 0.000 0.447 242 F N 1.381 121.387 119.950 0.094 0.000 2.171 242 F HA -0.089 4.447 4.527 0.015 0.000 0.300 242 F C 2.255 178.100 175.800 0.075 0.000 1.090 242 F CA 1.050 59.093 58.000 0.073 0.000 1.293 242 F CB -0.699 38.329 39.000 0.047 0.000 1.013 242 F HN 0.074 nan 8.300 nan 0.000 0.486 243 A N -0.274 122.499 122.820 -0.079 0.000 1.917 243 A HA -0.279 4.051 4.320 0.017 0.000 0.219 243 A C 1.914 179.354 177.584 -0.240 0.000 1.182 243 A CA 2.277 54.191 52.037 -0.204 0.000 0.633 243 A CB -1.327 17.610 19.000 -0.105 0.000 0.819 243 A HN 0.604 nan 8.150 nan 0.000 0.448 244 H N -1.269 117.716 119.070 -0.141 0.000 2.389 244 H HA -0.013 4.554 4.556 0.018 0.000 0.299 244 H C 2.079 177.323 175.328 -0.141 0.000 1.081 244 H CA 1.377 57.360 56.048 -0.108 0.000 1.345 244 H CB -0.267 29.468 29.762 -0.045 0.000 1.393 244 H HN 0.229 nan 8.280 nan 0.000 0.520 245 V N 0.856 120.739 119.914 -0.052 0.000 2.287 245 V HA -0.298 3.832 4.120 0.017 0.000 0.248 245 V C 2.565 178.532 176.094 -0.212 0.000 1.053 245 V CA 2.211 64.451 62.300 -0.099 0.000 1.027 245 V CB -0.442 31.347 31.823 -0.056 0.000 0.646 245 V HN 0.408 nan 8.190 nan 0.000 0.447 246 R N 0.223 120.463 120.500 -0.433 0.000 2.081 246 R HA -0.151 4.199 4.340 0.017 0.000 0.235 246 R C 2.312 178.505 176.300 -0.178 0.000 1.131 246 R CA 1.704 57.596 56.100 -0.345 0.000 0.960 246 R CB -0.472 29.551 30.300 -0.461 0.000 0.856 246 R HN 0.461 nan 8.270 nan 0.000 0.436 247 A N 1.515 124.236 122.820 -0.165 0.000 1.883 247 A HA -0.165 4.165 4.320 0.017 0.000 0.217 247 A C 2.216 179.756 177.584 -0.073 0.000 1.186 247 A CA 1.648 53.621 52.037 -0.107 0.000 0.624 247 A CB -0.576 18.346 19.000 -0.130 0.000 0.822 247 A HN 0.394 nan 8.150 nan 0.000 0.444 248 I N -0.609 119.926 120.570 -0.059 0.000 2.208 248 I HA -0.306 3.874 4.170 0.017 0.000 0.245 248 I C 2.481 178.577 176.117 -0.035 0.000 1.097 248 I CA 1.834 63.113 61.300 -0.036 0.000 1.363 248 I CB -0.349 37.644 38.000 -0.012 0.000 1.051 248 I HN 0.305 nan 8.210 nan 0.000 0.413 249 K N 0.808 121.183 120.400 -0.041 0.000 2.032 249 K HA -0.132 4.198 4.320 0.017 0.000 0.209 249 K C 2.084 178.669 176.600 -0.026 0.000 1.048 249 K CA 1.577 57.846 56.287 -0.029 0.000 0.927 249 K CB -0.582 31.900 32.500 -0.029 0.000 0.712 249 K HN 0.436 nan 8.250 nan 0.000 0.441 250 G N 0.171 108.950 108.800 -0.034 0.000 2.559 250 G HA2 -0.131 3.839 3.960 0.017 0.000 0.216 250 G HA3 -0.131 3.839 3.960 0.017 0.000 0.216 250 G C 1.281 176.170 174.900 -0.020 0.000 1.126 250 G CA 0.763 45.850 45.100 -0.023 0.000 0.778 250 G HN 0.349 nan 8.290 nan 0.000 0.543 251 A N -0.142 122.661 122.820 -0.028 0.000 2.140 251 A HA 0.425 4.755 4.320 0.017 0.000 0.209 251 A C 2.133 179.708 177.584 -0.016 0.000 1.181 251 A CA -0.118 51.901 52.037 -0.030 0.000 0.824 251 A CB -0.032 18.932 19.000 -0.060 0.000 0.879 251 A HN 0.259 nan 8.150 nan 0.000 0.480 252 L N 0.352 121.568 121.223 -0.012 0.000 2.129 252 L HA -0.213 4.137 4.340 0.017 0.000 0.212 252 L C 1.359 178.228 176.870 -0.001 0.000 1.087 252 L CA 1.211 56.048 54.840 -0.005 0.000 0.757 252 L CB -0.341 41.713 42.059 -0.009 0.000 0.896 252 L HN 0.441 nan 8.230 nan 0.000 0.434 253 N N -1.480 117.219 118.700 -0.001 0.000 2.280 253 N HA 0.039 4.789 4.740 0.017 0.000 0.192 253 N C 0.183 175.695 175.510 0.004 0.000 1.109 253 N CA 0.212 53.263 53.050 0.001 0.000 0.855 253 N CB 0.445 38.933 38.487 0.001 0.000 0.974 253 N HN 0.179 nan 8.380 nan 0.000 0.482 254 T N 2.741 117.297 114.554 0.004 0.000 2.806 254 T HA 0.305 4.665 4.350 0.017 0.000 0.290 254 T C -2.442 172.266 174.700 0.013 0.000 0.966 254 T CA -1.196 60.908 62.100 0.007 0.000 1.060 254 T CB 1.758 70.627 68.868 0.002 0.000 0.927 254 T HN -0.074 nan 8.240 nan 0.000 0.485 255 P HA 0.192 nan 4.420 nan 0.000 0.264 255 P C 1.067 178.388 177.300 0.035 0.000 1.183 255 P CA 0.813 63.924 63.100 0.019 0.000 0.763 255 P CB 0.241 31.948 31.700 0.012 0.000 0.807 256 G N 2.939 111.767 108.800 0.048 0.000 2.168 256 G HA2 -0.283 3.687 3.960 0.017 0.000 0.263 256 G HA3 -0.283 3.687 3.960 0.017 0.000 0.263 256 G C 0.402 175.399 174.900 0.162 0.000 0.977 256 G CA -0.094 45.062 45.100 0.092 0.000 0.659 256 G HN 0.589 nan 8.290 nan 0.000 0.533 257 L N -1.966 119.311 121.223 0.090 0.000 3.634 257 L HA -0.170 4.180 4.340 0.017 0.000 0.423 257 L C 0.978 177.836 176.870 -0.019 0.000 1.253 257 L CA 0.972 55.846 54.840 0.056 0.000 0.885 257 L CB -2.558 39.556 42.059 0.092 0.000 1.789 257 L HN 0.435 nan 8.230 nan 0.000 0.904 258 V N 0.759 120.657 119.914 -0.027 0.000 2.439 258 V HA 0.508 4.638 4.120 0.017 0.000 0.271 258 V C 1.405 177.400 176.094 -0.164 0.000 1.040 258 V CA 0.055 62.268 62.300 -0.146 0.000 1.002 258 V CB 1.345 33.113 31.823 -0.092 0.000 1.000 258 V HN 0.578 nan 8.190 nan 0.000 0.477 259 A N 4.719 127.386 122.820 -0.256 0.000 2.507 259 A HA 0.215 4.545 4.320 0.017 0.000 0.235 259 A C 0.393 178.003 177.584 0.043 0.000 1.070 259 A CA -0.078 51.894 52.037 -0.108 0.000 0.768 259 A CB 0.072 19.029 19.000 -0.070 0.000 1.011 259 A HN 0.878 nan 8.150 nan 0.000 0.502 260 E N -0.284 119.967 120.200 0.085 0.000 2.390 260 E HA 0.190 4.550 4.350 0.017 0.000 0.261 260 E C 1.226 177.942 176.600 0.193 0.000 1.076 260 E CA -0.228 56.243 56.400 0.118 0.000 0.905 260 E CB 0.581 30.306 29.700 0.041 0.000 0.984 260 E HN 0.619 nan 8.360 nan 0.000 0.427 261 R N 1.735 122.251 120.500 0.027 0.000 2.096 261 R HA -0.203 4.147 4.340 0.017 0.000 0.240 261 R C 1.269 177.583 176.300 0.024 0.000 1.139 261 R CA 2.064 58.056 56.100 -0.180 0.000 0.952 261 R CB -0.021 30.010 30.300 -0.449 0.000 0.854 261 R HN 0.600 nan 8.270 nan 0.000 0.436 262 D N 0.061 120.461 120.400 0.000 0.000 2.117 262 D HA -0.128 4.522 4.640 0.017 0.000 0.198 262 D C 1.470 177.787 176.300 0.029 0.000 0.982 262 D CA 1.140 55.145 54.000 0.010 0.000 0.828 262 D CB -0.309 40.486 40.800 -0.009 0.000 0.967 262 D HN 0.175 nan 8.370 nan 0.000 0.464 263 D N -0.044 120.378 120.400 0.036 0.000 2.104 263 D HA -0.163 4.487 4.640 0.017 0.000 0.194 263 D C 1.884 178.198 176.300 0.024 0.000 0.994 263 D CA 0.461 54.463 54.000 0.003 0.000 0.830 263 D CB -0.566 40.230 40.800 -0.006 0.000 0.959 263 D HN 0.174 nan 8.370 nan 0.000 0.452 264 F N 1.726 121.650 119.950 -0.042 0.000 2.095 264 F HA -0.211 4.327 4.527 0.018 0.000 0.298 264 F C 2.242 178.030 175.800 -0.020 0.000 1.104 264 F CA 1.631 59.611 58.000 -0.033 0.000 1.232 264 F CB -0.386 38.678 39.000 0.106 0.000 0.987 264 F HN -0.055 nan 8.300 nan 0.000 0.475 265 A N 0.196 123.039 122.820 0.038 0.000 1.877 265 A HA -0.196 4.134 4.320 0.017 0.000 0.216 265 A C 2.371 179.899 177.584 -0.093 0.000 1.186 265 A CA 1.735 53.745 52.037 -0.045 0.000 0.620 265 A CB -0.805 18.211 19.000 0.026 0.000 0.822 265 A HN 0.424 nan 8.150 nan 0.000 0.443 266 R N -0.790 119.666 120.500 -0.073 0.000 2.105 266 R HA -0.095 4.255 4.340 0.017 0.000 0.239 266 R C 2.058 178.280 176.300 -0.130 0.000 1.135 266 R CA 1.491 57.544 56.100 -0.078 0.000 0.967 266 R CB -0.444 29.818 30.300 -0.062 0.000 0.861 266 R HN 0.388 nan 8.270 nan 0.000 0.442 267 V N 1.212 120.993 119.914 -0.221 0.000 2.295 267 V HA -0.278 3.852 4.120 0.017 0.000 0.246 267 V C 1.486 177.437 176.094 -0.239 0.000 1.049 267 V CA 2.123 64.226 62.300 -0.327 0.000 1.024 267 V CB -0.550 30.949 31.823 -0.540 0.000 0.648 267 V HN 0.456 nan 8.190 nan 0.000 0.447 268 N N -0.161 118.383 118.700 -0.261 0.000 2.244 268 N HA -0.161 4.589 4.740 0.017 0.000 0.183 268 N C 1.669 177.142 175.510 -0.061 0.000 1.016 268 N CA 1.032 54.006 53.050 -0.126 0.000 0.866 268 N CB -0.170 38.278 38.487 -0.064 0.000 0.980 268 N HN 0.334 nan 8.380 nan 0.000 0.430 269 L N 1.109 122.293 121.223 -0.064 0.000 2.056 269 L HA 0.053 4.403 4.340 0.017 0.000 0.207 269 L C 2.108 178.956 176.870 -0.036 0.000 1.078 269 L CA 1.311 56.126 54.840 -0.041 0.000 0.749 269 L CB -0.826 41.215 42.059 -0.030 0.000 0.901 269 L HN 0.092 nan 8.230 nan 0.000 0.433 270 A N -0.543 122.258 122.820 -0.032 0.000 1.933 270 A HA -0.157 4.173 4.320 0.017 0.000 0.218 270 A C 2.275 179.864 177.584 0.009 0.000 1.175 270 A CA 1.964 54.000 52.037 -0.002 0.000 0.628 270 A CB -0.833 18.175 19.000 0.013 0.000 0.814 270 A HN 0.503 nan 8.150 nan 0.000 0.444 271 L N -0.936 120.292 121.223 0.008 0.000 2.027 271 L HA -0.164 4.186 4.340 0.017 0.000 0.206 271 L C 3.149 179.997 176.870 -0.037 0.000 1.074 271 L CA 0.947 55.805 54.840 0.029 0.000 0.745 271 L CB -0.639 41.459 42.059 0.066 0.000 0.898 271 L HN 0.439 nan 8.230 nan 0.000 0.433 272 A N 0.348 123.127 122.820 -0.069 0.000 1.884 272 A HA -0.312 4.018 4.320 0.017 0.000 0.219 272 A C 2.290 179.804 177.584 -0.116 0.000 1.197 272 A CA 2.329 54.294 52.037 -0.121 0.000 0.637 272 A CB -0.515 18.417 19.000 -0.114 0.000 0.827 272 A HN 0.237 nan 8.150 nan 0.000 0.450 273 K N -1.161 119.195 120.400 -0.074 0.000 2.057 273 K HA -0.074 4.256 4.320 0.017 0.000 0.207 273 K C 2.133 178.696 176.600 -0.061 0.000 1.049 273 K CA 1.762 58.012 56.287 -0.061 0.000 0.931 273 K CB -0.292 32.189 32.500 -0.032 0.000 0.714 273 K HN 0.618 nan 8.250 nan 0.000 0.440 274 M N 0.033 119.608 119.600 -0.042 0.000 2.175 274 M HA -0.127 4.363 4.480 0.017 0.000 0.264 274 M C 1.639 177.886 176.300 -0.089 0.000 1.063 274 M CA 1.637 56.921 55.300 -0.028 0.000 1.119 274 M CB -0.001 32.613 32.600 0.023 0.000 1.377 274 M HN 0.111 nan 8.290 nan 0.000 0.415 275 I N 0.337 120.800 120.570 -0.180 0.000 2.546 275 I HA -0.173 4.007 4.170 0.017 0.000 0.255 275 I C 2.530 178.435 176.117 -0.353 0.000 1.163 275 I CA 0.859 61.904 61.300 -0.426 0.000 1.457 275 I CB -0.557 37.036 38.000 -0.679 0.000 1.092 275 I HN 0.343 nan 8.210 nan 0.000 0.434 276 A N 0.574 123.259 122.820 -0.225 0.000 2.019 276 A HA -0.217 4.113 4.320 0.017 0.000 0.219 276 A C 2.356 179.868 177.584 -0.120 0.000 1.164 276 A CA 2.186 54.121 52.037 -0.169 0.000 0.644 276 A CB -0.992 17.934 19.000 -0.123 0.000 0.805 276 A HN 0.509 nan 8.150 nan 0.000 0.449 277 T N -2.892 111.604 114.554 -0.095 0.000 3.129 277 T HA 0.543 4.903 4.350 0.017 0.000 0.251 277 T C 0.694 175.377 174.700 -0.029 0.000 1.117 277 T CA 0.565 62.635 62.100 -0.050 0.000 1.034 277 T CB -0.427 68.425 68.868 -0.027 0.000 0.968 277 T HN 0.556 nan 8.240 nan 0.000 0.526 278 A N 1.254 124.046 122.820 -0.047 0.000 2.271 278 A HA 0.452 4.782 4.320 0.017 0.000 0.288 278 A C 0.197 177.800 177.584 0.032 0.000 1.094 278 A CA -0.664 51.387 52.037 0.023 0.000 0.828 278 A CB 0.197 19.253 19.000 0.093 0.000 1.091 278 A HN 0.448 nan 8.150 nan 0.000 0.493 279 D N 0.701 121.147 120.400 0.076 0.000 2.401 279 D HA 0.139 4.790 4.640 0.017 0.000 0.254 279 D C -1.645 174.716 176.300 0.101 0.000 1.192 279 D CA -1.306 52.734 54.000 0.068 0.000 0.885 279 D CB 1.057 41.900 40.800 0.072 0.000 1.147 279 D HN 0.069 nan 8.370 nan 0.000 0.478 280 P HA -0.113 nan 4.420 nan 0.000 0.215 280 P C 0.946 178.313 177.300 0.112 0.000 1.157 280 P CA 1.531 64.672 63.100 0.068 0.000 0.868 280 P CB 0.182 31.891 31.700 0.016 0.000 0.788 281 A N -0.473 122.395 122.820 0.081 0.000 1.929 281 A HA -0.162 4.168 4.320 0.017 0.000 0.216 281 A C 2.135 179.773 177.584 0.090 0.000 1.176 281 A CA 1.515 53.596 52.037 0.074 0.000 0.628 281 A CB -0.945 18.083 19.000 0.047 0.000 0.816 281 A HN 0.093 nan 8.150 nan 0.000 0.444 282 K N -1.621 118.838 120.400 0.098 0.000 2.057 282 K HA -0.065 4.265 4.320 0.017 0.000 0.206 282 K C 1.759 178.427 176.600 0.114 0.000 1.050 282 K CA 1.442 57.783 56.287 0.089 0.000 0.935 282 K CB -0.295 32.256 32.500 0.084 0.000 0.715 282 K HN 0.475 nan 8.250 nan 0.000 0.439 283 F N 2.340 122.312 119.950 0.036 0.000 2.075 283 F HA -0.217 4.318 4.527 0.014 0.000 0.297 283 F C 2.338 178.172 175.800 0.056 0.000 1.113 283 F CA 1.620 59.648 58.000 0.047 0.000 1.218 283 F CB -0.110 38.911 39.000 0.034 0.000 0.984 283 F HN -0.153 nan 8.300 nan 0.000 0.472 284 K N 0.270 120.856 120.400 0.311 0.000 2.089 284 K HA -0.266 4.064 4.320 0.017 0.000 0.210 284 K C 2.094 178.746 176.600 0.086 0.000 1.048 284 K CA 1.490 57.898 56.287 0.202 0.000 0.926 284 K CB -0.539 32.050 32.500 0.149 0.000 0.714 284 K HN 0.365 nan 8.250 nan 0.000 0.448 285 A N 1.064 123.918 122.820 0.057 0.000 2.070 285 A HA -0.089 4.241 4.320 0.017 0.000 0.220 285 A C 1.974 179.560 177.584 0.004 0.000 1.159 285 A CA 0.963 53.017 52.037 0.029 0.000 0.656 285 A CB -0.446 18.568 19.000 0.023 0.000 0.800 285 A HN 0.328 nan 8.150 nan 0.000 0.453 286 L N -0.482 120.716 121.223 -0.042 0.000 2.191 286 L HA -0.160 4.190 4.340 0.017 0.000 0.212 286 L C 2.489 179.394 176.870 0.059 0.000 1.103 286 L CA 0.549 55.380 54.840 -0.015 0.000 0.769 286 L CB -0.600 41.385 42.059 -0.124 0.000 0.908 286 L HN 0.436 nan 8.230 nan 0.000 0.438 287 L N 0.770 122.010 121.223 0.029 0.000 2.089 287 L HA -0.203 4.147 4.340 0.017 0.000 0.213 287 L C 2.022 178.939 176.870 0.079 0.000 1.079 287 L CA 2.591 57.468 54.840 0.061 0.000 0.758 287 L CB -0.704 41.400 42.059 0.075 0.000 0.891 287 L HN 0.498 nan 8.230 nan 0.000 0.433 288 T N -4.766 109.826 114.554 0.063 0.000 3.215 288 T HA 0.424 4.784 4.350 0.017 0.000 0.271 288 T C 1.281 176.003 174.700 0.036 0.000 1.012 288 T CA 0.268 62.401 62.100 0.056 0.000 0.899 288 T CB 0.408 69.299 68.868 0.038 0.000 1.089 288 T HN 0.268 nan 8.240 nan 0.000 0.552 289 A N 0.706 123.546 122.820 0.034 0.000 2.030 289 A HA 0.504 4.834 4.320 0.017 0.000 0.215 289 A C 0.299 177.725 177.584 -0.263 0.000 1.164 289 A CA 0.052 52.015 52.037 -0.122 0.000 0.697 289 A CB -0.256 18.620 19.000 -0.207 0.000 0.827 289 A HN 0.511 nan 8.150 nan 0.000 0.457 290 F N 0.896 120.872 119.950 0.044 0.000 2.379 290 F HA 0.430 4.971 4.527 0.024 0.000 0.332 290 F C -1.905 173.965 175.800 0.117 0.000 1.096 290 F CA -2.635 55.422 58.000 0.095 0.000 1.105 290 F CB 0.824 39.907 39.000 0.139 0.000 1.189 290 F HN -0.004 nan 8.300 nan 0.000 0.515 291 P HA 0.161 nan 4.420 nan 0.000 0.275 291 P C 0.388 177.870 177.300 0.303 0.000 1.228 291 P CA 0.090 63.310 63.100 0.201 0.000 0.786 291 P CB 1.048 32.821 31.700 0.122 0.000 0.927 292 G N 2.784 111.714 108.800 0.216 0.000 2.203 292 G HA2 -0.352 3.618 3.960 0.017 0.000 0.263 292 G HA3 -0.352 3.618 3.960 0.017 0.000 0.263 292 G C 1.032 176.062 174.900 0.217 0.000 1.012 292 G CA 0.684 45.923 45.100 0.233 0.000 0.749 292 G HN 0.635 nan 8.290 nan 0.000 0.512 293 N N 0.487 119.278 118.700 0.151 0.000 2.216 293 N HA 0.171 4.921 4.740 0.017 0.000 0.183 293 N C 2.552 178.054 175.510 -0.013 0.000 1.017 293 N CA 2.267 55.321 53.050 0.006 0.000 0.861 293 N CB -0.450 38.056 38.487 0.032 0.000 0.986 293 N HN 0.729 nan 8.380 nan 0.000 0.428 294 A N 0.347 123.183 122.820 0.026 0.000 1.902 294 A HA -0.136 4.194 4.320 0.017 0.000 0.217 294 A C 1.785 179.378 177.584 0.014 0.000 1.181 294 A CA 1.832 53.877 52.037 0.012 0.000 0.623 294 A CB -0.630 18.384 19.000 0.023 0.000 0.818 294 A HN 0.320 nan 8.150 nan 0.000 0.443 295 D N -0.637 119.785 120.400 0.036 0.000 2.178 295 D HA -0.086 4.564 4.640 0.017 0.000 0.202 295 D C 1.830 178.148 176.300 0.030 0.000 0.974 295 D CA 1.071 55.096 54.000 0.042 0.000 0.841 295 D CB -0.282 40.555 40.800 0.063 0.000 0.953 295 D HN 0.381 nan 8.370 nan 0.000 0.478 296 L N 0.962 122.188 121.223 0.004 0.000 2.056 296 L HA -0.149 4.201 4.340 0.017 0.000 0.207 296 L C 1.949 178.785 176.870 -0.057 0.000 1.078 296 L CA 1.617 56.425 54.840 -0.053 0.000 0.749 296 L CB -0.462 41.451 42.059 -0.242 0.000 0.901 296 L HN -0.145 nan 8.230 nan 0.000 0.433 297 Q N -0.907 118.857 119.800 -0.059 0.000 2.124 297 Q HA -0.164 4.186 4.340 0.017 0.000 0.202 297 Q C 2.200 178.221 176.000 0.035 0.000 0.977 297 Q CA 1.433 57.214 55.803 -0.036 0.000 0.850 297 Q CB -0.505 28.198 28.738 -0.059 0.000 0.901 297 Q HN 0.486 nan 8.270 nan 0.000 0.429 298 M N 0.140 119.771 119.600 0.051 0.000 2.086 298 M HA -0.075 4.415 4.480 0.017 0.000 0.261 298 M C 2.178 178.548 176.300 0.117 0.000 1.067 298 M CA 1.523 56.902 55.300 0.132 0.000 1.116 298 M CB -1.199 31.457 32.600 0.093 0.000 1.348 298 M HN 0.182 nan 8.290 nan 0.000 0.407 299 A N 0.069 122.918 122.820 0.048 0.000 1.902 299 A HA -0.142 4.188 4.320 0.017 0.000 0.217 299 A C 2.294 179.877 177.584 -0.002 0.000 1.181 299 A CA 1.317 53.361 52.037 0.011 0.000 0.623 299 A CB -0.911 18.090 19.000 0.002 0.000 0.818 299 A HN 0.473 nan 8.150 nan 0.000 0.443 300 L N -1.955 119.272 121.223 0.006 0.000 2.017 300 L HA -0.167 4.183 4.340 0.017 0.000 0.208 300 L C 2.486 179.388 176.870 0.054 0.000 1.073 300 L CA 1.661 56.495 54.840 -0.010 0.000 0.745 300 L CB -0.598 41.446 42.059 -0.026 0.000 0.894 300 L HN 0.502 nan 8.230 nan 0.000 0.432 301 F N 1.191 121.101 119.950 -0.067 0.000 2.126 301 F HA -0.238 4.299 4.527 0.017 0.000 0.299 301 F C 2.359 178.128 175.800 -0.051 0.000 1.096 301 F CA 1.147 59.114 58.000 -0.056 0.000 1.255 301 F CB -0.527 38.438 39.000 -0.057 0.000 0.997 301 F HN 0.007 nan 8.300 nan 0.000 0.479 302 A N -0.008 122.689 122.820 -0.205 0.000 2.125 302 A HA 0.120 4.450 4.320 0.017 0.000 0.219 302 A C 2.233 179.676 177.584 -0.235 0.000 1.156 302 A CA 1.320 53.165 52.037 -0.320 0.000 0.671 302 A CB -1.333 17.569 19.000 -0.164 0.000 0.794 302 A HN 0.485 nan 8.150 nan 0.000 0.459 303 A N -0.722 122.004 122.820 -0.156 0.000 2.218 303 A HA 0.194 4.524 4.320 0.017 0.000 0.209 303 A C 0.622 178.130 177.584 -0.127 0.000 1.168 303 A CA -0.118 51.839 52.037 -0.133 0.000 0.804 303 A CB -0.091 18.838 19.000 -0.118 0.000 0.834 303 A HN 0.464 nan 8.150 nan 0.000 0.482 304 N N 0.578 119.199 118.700 -0.132 0.000 2.477 304 N HA 0.105 4.855 4.740 0.017 0.000 0.284 304 N C -0.640 174.805 175.510 -0.109 0.000 1.182 304 N CA -0.627 52.374 53.050 -0.080 0.000 0.949 304 N CB 0.354 38.851 38.487 0.017 0.000 1.204 304 N HN 0.281 nan 8.380 nan 0.000 0.526 305 N N 1.574 120.244 118.700 -0.050 0.000 2.438 305 N HA 0.048 4.798 4.740 0.017 0.000 0.267 305 N C -1.741 173.766 175.510 -0.005 0.000 1.222 305 N CA -1.008 52.018 53.050 -0.040 0.000 0.930 305 N CB 0.959 39.440 38.487 -0.009 0.000 1.083 305 N HN 0.204 nan 8.380 nan 0.000 0.476 306 P HA -0.162 nan 4.420 nan 0.000 0.215 306 P C 0.712 178.104 177.300 0.154 0.000 1.163 306 P CA 1.585 64.707 63.100 0.038 0.000 0.894 306 P CB 0.348 32.029 31.700 -0.032 0.000 0.791 307 E N -0.759 119.493 120.200 0.086 0.000 2.021 307 E HA -0.261 4.099 4.350 0.017 0.000 0.200 307 E C 2.225 178.888 176.600 0.105 0.000 1.015 307 E CA 1.489 57.942 56.400 0.089 0.000 0.824 307 E CB -0.845 28.889 29.700 0.056 0.000 0.762 307 E HN 0.128 nan 8.360 nan 0.000 0.454 308 Q N 0.186 120.038 119.800 0.087 0.000 2.135 308 Q HA -0.123 4.228 4.340 0.017 0.000 0.204 308 Q C 1.898 177.971 176.000 0.121 0.000 0.981 308 Q CA 1.891 57.747 55.803 0.088 0.000 0.856 308 Q CB -0.450 28.324 28.738 0.061 0.000 0.902 308 Q HN 0.302 nan 8.270 nan 0.000 0.425 309 A N 0.061 122.979 122.820 0.163 0.000 1.898 309 A HA -0.165 4.165 4.320 0.017 0.000 0.216 309 A C 1.983 179.679 177.584 0.187 0.000 1.181 309 A CA 1.571 53.728 52.037 0.201 0.000 0.620 309 A CB -0.369 18.830 19.000 0.331 0.000 0.819 309 A HN 0.361 nan 8.150 nan 0.000 0.442 310 K N -0.245 120.265 120.400 0.183 0.000 2.057 310 K HA -0.035 4.295 4.320 0.017 0.000 0.207 310 K C 2.259 178.977 176.600 0.196 0.000 1.049 310 K CA 1.107 57.484 56.287 0.151 0.000 0.931 310 K CB -0.301 32.274 32.500 0.125 0.000 0.714 310 K HN 0.431 nan 8.250 nan 0.000 0.440 311 A N 1.279 124.195 122.820 0.160 0.000 1.933 311 A HA -0.112 4.218 4.320 0.017 0.000 0.218 311 A C 2.311 179.996 177.584 0.170 0.000 1.175 311 A CA 1.829 53.953 52.037 0.145 0.000 0.628 311 A CB -0.613 18.452 19.000 0.108 0.000 0.814 311 A HN 0.340 nan 8.150 nan 0.000 0.444 312 A N -1.546 121.384 122.820 0.183 0.000 1.898 312 A HA -0.063 4.267 4.320 0.017 0.000 0.216 312 A C 2.096 179.873 177.584 0.321 0.000 1.181 312 A CA 1.509 53.668 52.037 0.203 0.000 0.620 312 A CB -0.820 18.267 19.000 0.146 0.000 0.819 312 A HN 0.701 nan 8.150 nan 0.000 0.442 313 Y N 1.156 121.570 120.300 0.189 0.000 2.193 313 Y HA -0.240 4.319 4.550 0.015 0.000 0.285 313 Y C 2.238 178.296 175.900 0.263 0.000 1.166 313 Y CA 2.158 60.399 58.100 0.235 0.000 1.181 313 Y CB -0.049 38.476 38.460 0.109 0.000 0.976 313 Y HN 0.340 nan 8.280 nan 0.000 0.520 314 E N -0.429 119.883 120.200 0.187 0.000 2.051 314 E HA -0.187 4.173 4.350 0.017 0.000 0.192 314 E C 2.357 178.980 176.600 0.038 0.000 0.991 314 E CA 2.022 58.455 56.400 0.055 0.000 0.799 314 E CB -1.038 28.726 29.700 0.106 0.000 0.748 314 E HN 0.696 nan 8.360 nan 0.000 0.449 315 T N -0.702 113.943 114.554 0.151 0.000 2.788 315 T HA -0.162 4.198 4.350 0.017 0.000 0.268 315 T C 1.915 176.740 174.700 0.208 0.000 1.044 315 T CA 1.055 63.270 62.100 0.191 0.000 1.139 315 T CB -0.578 68.462 68.868 0.287 0.000 0.867 315 T HN 0.103 nan 8.240 nan 0.000 0.454 316 F N 2.474 122.503 119.950 0.130 0.000 2.102 316 F HA -0.020 4.516 4.527 0.014 0.000 0.298 316 F C 2.241 177.887 175.800 -0.257 0.000 1.105 316 F CA 0.910 58.868 58.000 -0.071 0.000 1.239 316 F CB -0.678 38.353 39.000 0.052 0.000 0.991 316 F HN 0.017 nan 8.300 nan 0.000 0.474 317 V N 0.848 120.485 119.914 -0.461 0.000 2.332 317 V HA -0.325 3.805 4.120 0.017 0.000 0.248 317 V C 2.808 178.687 176.094 -0.359 0.000 1.055 317 V CA 1.843 63.834 62.300 -0.515 0.000 1.038 317 V CB -1.751 29.823 31.823 -0.414 0.000 0.651 317 V HN 0.515 nan 8.190 nan 0.000 0.450 318 A N -0.176 122.508 122.820 -0.227 0.000 1.908 318 A HA -0.217 4.113 4.320 0.017 0.000 0.218 318 A C 2.184 179.650 177.584 -0.196 0.000 1.181 318 A CA 2.232 54.175 52.037 -0.156 0.000 0.627 318 A CB -0.547 18.412 19.000 -0.069 0.000 0.818 318 A HN 0.483 nan 8.150 nan 0.000 0.445 319 L N -0.659 120.408 121.223 -0.260 0.000 2.056 319 L HA -0.076 4.274 4.340 0.017 0.000 0.207 319 L C 2.431 179.078 176.870 -0.371 0.000 1.078 319 L CA 2.718 57.379 54.840 -0.298 0.000 0.749 319 L CB -1.029 40.793 42.059 -0.395 0.000 0.901 319 L HN 0.331 nan 8.230 nan 0.000 0.433 320 T N -0.656 113.575 114.554 -0.538 0.000 2.685 320 T HA -0.208 4.152 4.350 0.017 0.000 0.268 320 T C 1.960 176.484 174.700 -0.293 0.000 1.034 320 T CA 1.855 63.663 62.100 -0.486 0.000 1.149 320 T CB -0.321 68.174 68.868 -0.621 0.000 0.860 320 T HN 0.465 nan 8.240 nan 0.000 0.449 321 S N 0.993 116.545 115.700 -0.246 0.000 2.368 321 S HA 0.008 4.488 4.470 0.017 0.000 0.224 321 S C 2.568 177.085 174.600 -0.138 0.000 1.029 321 S CA 0.913 59.016 58.200 -0.163 0.000 0.988 321 S CB -0.545 62.575 63.200 -0.134 0.000 0.838 321 S HN 0.602 nan 8.310 nan 0.000 0.462 322 A N 1.305 124.039 122.820 -0.143 0.000 1.883 322 A HA -0.072 4.258 4.320 0.017 0.000 0.217 322 A C 2.350 179.861 177.584 -0.121 0.000 1.186 322 A CA 1.672 53.641 52.037 -0.114 0.000 0.624 322 A CB -1.004 17.932 19.000 -0.107 0.000 0.822 322 A HN 0.339 nan 8.150 nan 0.000 0.444 323 V N -0.104 119.715 119.914 -0.158 0.000 2.295 323 V HA -0.256 3.874 4.120 0.017 0.000 0.246 323 V C 3.061 179.069 176.094 -0.143 0.000 1.049 323 V CA 1.954 64.156 62.300 -0.163 0.000 1.024 323 V CB -1.331 30.360 31.823 -0.221 0.000 0.648 323 V HN 0.623 nan 8.190 nan 0.000 0.447 324 A N -0.650 122.084 122.820 -0.143 0.000 1.978 324 A HA -0.156 4.174 4.320 0.017 0.000 0.220 324 A C 1.788 179.322 177.584 -0.084 0.000 1.170 324 A CA 1.729 53.700 52.037 -0.110 0.000 0.636 324 A CB -0.446 18.495 19.000 -0.100 0.000 0.810 324 A HN 0.497 nan 8.150 nan 0.000 0.448 325 S N 0.653 116.304 115.700 -0.083 0.000 3.729 325 S HA 0.488 4.968 4.470 0.017 0.000 0.235 325 S C -0.196 174.366 174.600 -0.063 0.000 1.367 325 S CA 0.266 58.428 58.200 -0.064 0.000 0.907 325 S CB -0.569 62.596 63.200 -0.058 0.000 1.471 325 S HN 0.936 nan 8.310 nan 0.000 0.476 326 S N 0.000 115.663 115.700 -0.061 0.000 2.498 326 S HA 0.000 4.480 4.470 0.017 0.000 0.327 326 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 326 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 326 S HN 0.000 nan 8.310 nan 0.000 0.517