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 1iho_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIIETLPLL RQQIRRLRME GKRVALVPTM GNLHDGHMKL VDEAKARADV DATA SEQUENCE VVVSIFVNPM QFDRPEDLAR YPRTLQEDCE KLNKRKVDLV FAPSVKEIYP DATA SEQUENCE NGTETHTYVD VPGLSTMLEG ASRPGHFRGV STIVSKLFNL VQPDIACFGE DATA SEQUENCE KDFQQLALIR KMVADMGFDI EIVGVPIMRA KDGLALSSRN GYLTAEQRKI DATA SEQUENCE APGLYKVLSS IADKLQAGER DLDEIITIAG QELNEKGFRA DDIQIRDADT DATA SEQUENCE LLEVSETSKR AVILVAAWLG DARLIDNKMV EL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 L N 5.481 126.714 121.223 0.018 0.000 2.349 2 L HA 0.516 4.857 4.340 0.001 0.000 0.275 2 L C -0.521 176.369 176.870 0.034 0.000 1.115 2 L CA -0.403 54.450 54.840 0.023 0.000 0.820 2 L CB 1.072 43.144 42.059 0.022 0.000 1.135 2 L HN 0.628 nan 8.230 nan 0.000 0.445 3 I N 4.451 125.042 120.570 0.035 0.000 2.355 3 I HA 0.338 4.509 4.170 0.001 0.000 0.288 3 I C -0.421 175.732 176.117 0.060 0.000 0.999 3 I CA -0.364 60.963 61.300 0.044 0.000 1.163 3 I CB 1.471 39.486 38.000 0.026 0.000 1.316 3 I HN 0.340 nan 8.210 nan 0.000 0.454 4 I N 6.037 126.670 120.570 0.106 0.000 2.404 4 I HA 0.296 4.467 4.170 0.001 0.000 0.293 4 I C 0.696 176.927 176.117 0.190 0.000 0.992 4 I CA -0.182 61.206 61.300 0.147 0.000 1.149 4 I CB 1.699 39.803 38.000 0.174 0.000 1.315 4 I HN 0.690 nan 8.210 nan 0.000 0.446 5 E N 2.206 122.482 120.200 0.126 0.000 2.514 5 E HA 0.054 4.404 4.350 0.001 0.000 0.215 5 E C 0.119 176.777 176.600 0.096 0.000 0.946 5 E CA 0.152 56.576 56.400 0.040 0.000 1.038 5 E CB 1.034 30.735 29.700 0.001 0.000 1.069 5 E HN 0.767 nan 8.360 nan 0.000 0.503 6 T N -2.547 112.108 114.554 0.169 0.000 2.912 6 T HA 0.389 4.740 4.350 0.001 0.000 0.288 6 T C 1.113 175.918 174.700 0.175 0.000 1.030 6 T CA -0.766 61.421 62.100 0.145 0.000 1.020 6 T CB 1.533 70.442 68.868 0.067 0.000 1.056 6 T HN -0.114 nan 8.240 nan 0.000 0.480 7 L N 0.832 122.126 121.223 0.119 0.000 2.017 7 L HA 0.034 4.374 4.340 0.001 0.000 0.208 7 L C -0.570 176.289 176.870 -0.018 0.000 1.073 7 L CA 1.236 56.092 54.840 0.027 0.000 0.745 7 L CB -1.775 40.294 42.059 0.015 0.000 0.894 7 L HN 0.511 nan 8.230 nan 0.000 0.432 8 P HA -0.169 nan 4.420 nan 0.000 0.215 8 P C 1.966 179.256 177.300 -0.016 0.000 1.153 8 P CA 1.404 64.498 63.100 -0.010 0.000 0.853 8 P CB 0.053 31.754 31.700 0.001 0.000 0.788 9 L N -1.791 119.432 121.223 -0.001 0.000 2.141 9 L HA -0.118 4.223 4.340 0.001 0.000 0.209 9 L C 2.361 179.216 176.870 -0.025 0.000 1.094 9 L CA 0.714 55.553 54.840 -0.001 0.000 0.763 9 L CB -0.867 41.206 42.059 0.023 0.000 0.908 9 L HN -0.001 nan 8.230 nan 0.000 0.437 10 L N 0.276 121.464 121.223 -0.059 0.000 2.056 10 L HA -0.171 4.170 4.340 0.001 0.000 0.207 10 L C 2.741 179.526 176.870 -0.142 0.000 1.078 10 L CA 1.617 56.362 54.840 -0.158 0.000 0.749 10 L CB -0.541 41.267 42.059 -0.418 0.000 0.901 10 L HN 0.119 nan 8.230 nan 0.000 0.433 11 R N -0.806 119.624 120.500 -0.118 0.000 2.096 11 R HA -0.226 4.114 4.340 0.001 0.000 0.235 11 R C 2.378 178.643 176.300 -0.058 0.000 1.127 11 R CA 1.809 57.856 56.100 -0.087 0.000 0.968 11 R CB -0.343 29.917 30.300 -0.066 0.000 0.861 11 R HN 0.648 nan 8.270 nan 0.000 0.440 12 Q N -0.199 119.575 119.800 -0.045 0.000 2.050 12 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 12 Q C 1.955 177.936 176.000 -0.031 0.000 0.980 12 Q CA 1.497 57.282 55.803 -0.031 0.000 0.840 12 Q CB 0.114 28.840 28.738 -0.020 0.000 0.898 12 Q HN 0.361 nan 8.270 nan 0.000 0.424 13 Q N 0.099 119.877 119.800 -0.037 0.000 2.079 13 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 13 Q C 2.165 178.142 176.000 -0.038 0.000 0.974 13 Q CA 0.935 56.719 55.803 -0.032 0.000 0.840 13 Q CB -0.153 28.566 28.738 -0.032 0.000 0.898 13 Q HN 0.451 nan 8.270 nan 0.000 0.430 14 I N 0.552 121.088 120.570 -0.056 0.000 2.179 14 I HA -0.234 3.937 4.170 0.001 0.000 0.242 14 I C 2.351 178.445 176.117 -0.038 0.000 1.088 14 I CA 1.201 62.468 61.300 -0.054 0.000 1.357 14 I CB -0.849 37.105 38.000 -0.076 0.000 1.051 14 I HN 0.223 nan 8.210 nan 0.000 0.409 15 R N 0.343 120.822 120.500 -0.035 0.000 2.091 15 R HA -0.163 4.177 4.340 0.001 0.000 0.238 15 R C 2.414 178.702 176.300 -0.020 0.000 1.136 15 R CA 1.404 57.489 56.100 -0.025 0.000 0.959 15 R CB -0.263 30.023 30.300 -0.023 0.000 0.856 15 R HN 0.389 nan 8.270 nan 0.000 0.437 16 R N 0.343 120.831 120.500 -0.020 0.000 2.092 16 R HA -0.050 4.291 4.340 0.001 0.000 0.231 16 R C 2.357 178.648 176.300 -0.014 0.000 1.119 16 R CA 0.964 57.054 56.100 -0.015 0.000 0.970 16 R CB -0.294 29.997 30.300 -0.014 0.000 0.864 16 R HN 0.209 nan 8.270 nan 0.000 0.440 17 L N 0.346 121.559 121.223 -0.017 0.000 2.017 17 L HA -0.178 4.163 4.340 0.001 0.000 0.208 17 L C 2.541 179.402 176.870 -0.015 0.000 1.073 17 L CA 1.506 56.336 54.840 -0.016 0.000 0.745 17 L CB -0.328 41.720 42.059 -0.019 0.000 0.894 17 L HN 0.139 nan 8.230 nan 0.000 0.432 18 R N -0.733 119.757 120.500 -0.017 0.000 2.115 18 R HA -0.125 4.216 4.340 0.001 0.000 0.230 18 R C 2.233 178.526 176.300 -0.012 0.000 1.111 18 R CA 0.989 57.080 56.100 -0.014 0.000 0.976 18 R CB -0.344 29.946 30.300 -0.015 0.000 0.870 18 R HN 0.344 nan 8.270 nan 0.000 0.445 19 M N 1.291 120.884 119.600 -0.012 0.000 2.159 19 M HA -0.131 4.350 4.480 0.001 0.000 0.263 19 M C 0.911 177.206 176.300 -0.008 0.000 1.063 19 M CA 1.801 57.095 55.300 -0.010 0.000 1.110 19 M CB -0.174 32.420 32.600 -0.010 0.000 1.374 19 M HN -0.013 nan 8.290 nan 0.000 0.411 20 E N 0.148 120.343 120.200 -0.009 0.000 2.511 20 E HA 0.107 4.458 4.350 0.001 0.000 0.196 20 E C 1.057 177.653 176.600 -0.007 0.000 1.066 20 E CA 0.745 57.141 56.400 -0.007 0.000 0.871 20 E CB -0.412 29.284 29.700 -0.007 0.000 0.863 20 E HN 0.759 nan 8.360 nan 0.000 0.520 21 G N 2.131 110.926 108.800 -0.008 0.000 2.176 21 G HA2 -0.246 3.715 3.960 0.001 0.000 0.252 21 G HA3 -0.246 3.715 3.960 0.001 0.000 0.252 21 G C 0.062 174.957 174.900 -0.008 0.000 1.024 21 G CA 0.058 45.154 45.100 -0.008 0.000 0.755 21 G HN -0.004 nan 8.290 nan 0.000 0.507 22 K N 0.212 120.606 120.400 -0.009 0.000 2.298 22 K HA 0.296 4.617 4.320 0.001 0.000 0.280 22 K C 0.852 177.445 176.600 -0.012 0.000 1.032 22 K CA -0.682 55.599 56.287 -0.010 0.000 0.958 22 K CB 1.049 33.543 32.500 -0.010 0.000 0.978 22 K HN 0.584 nan 8.250 nan 0.000 0.472 23 R N 1.881 122.374 120.500 -0.012 0.000 2.298 23 R HA 0.213 4.554 4.340 0.001 0.000 0.310 23 R C -0.829 175.461 176.300 -0.017 0.000 1.068 23 R CA -0.346 55.746 56.100 -0.015 0.000 0.957 23 R CB 0.551 30.843 30.300 -0.013 0.000 1.003 23 R HN 0.216 nan 8.270 nan 0.000 0.454 24 V N 3.920 123.821 119.914 -0.022 0.000 2.435 24 V HA 0.593 4.713 4.120 0.001 0.000 0.290 24 V C -0.053 176.024 176.094 -0.029 0.000 1.030 24 V CA -0.666 61.620 62.300 -0.023 0.000 0.881 24 V CB 1.412 33.219 31.823 -0.026 0.000 0.983 24 V HN 0.969 nan 8.190 nan 0.000 0.445 25 A N 4.869 127.675 122.820 -0.024 0.000 2.337 25 A HA 0.900 5.220 4.320 0.001 0.000 0.329 25 A C -1.131 176.440 177.584 -0.022 0.000 1.146 25 A CA -0.535 51.486 52.037 -0.027 0.000 0.800 25 A CB 1.365 20.352 19.000 -0.022 0.000 1.220 25 A HN 0.829 nan 8.150 nan 0.000 0.472 26 L N 2.771 123.980 121.223 -0.024 0.000 2.362 26 L HA 0.707 5.048 4.340 0.001 0.000 0.275 26 L C -1.182 175.648 176.870 -0.066 0.000 0.998 26 L CA -0.283 54.553 54.840 -0.008 0.000 0.820 26 L CB 2.067 44.160 42.059 0.057 0.000 1.270 26 L HN 0.362 nan 8.230 nan 0.000 0.415 27 V N 6.645 126.518 119.914 -0.068 0.000 2.304 27 V HA 0.455 4.576 4.120 0.001 0.000 0.278 27 V C -2.222 173.815 176.094 -0.095 0.000 1.018 27 V CA -1.370 60.849 62.300 -0.135 0.000 0.814 27 V CB 1.003 32.782 31.823 -0.073 0.000 1.021 27 V HN 0.702 nan 8.190 nan 0.000 0.440 28 P HA 0.412 nan 4.420 nan 0.000 0.281 28 P C -0.181 177.127 177.300 0.013 0.000 1.252 28 P CA 0.159 63.240 63.100 -0.030 0.000 0.778 28 P CB 1.102 32.803 31.700 0.003 0.000 0.895 29 T N -0.670 113.914 114.554 0.051 0.000 2.864 29 T HA 0.541 4.891 4.350 0.001 0.000 0.299 29 T C 0.241 174.969 174.700 0.047 0.000 1.166 29 T CA -0.830 61.304 62.100 0.057 0.000 1.007 29 T CB 1.081 69.926 68.868 -0.038 0.000 1.219 29 T HN 0.168 nan 8.240 nan 0.000 0.506 30 M N 1.522 121.147 119.600 0.042 0.000 2.673 30 M HA 0.381 4.862 4.480 0.001 0.000 0.334 30 M C 1.102 177.448 176.300 0.078 0.000 1.211 30 M CA 0.088 55.406 55.300 0.030 0.000 0.962 30 M CB -0.103 32.479 32.600 -0.031 0.000 1.343 30 M HN 1.266 nan 8.290 nan 0.000 0.511 31 G N 1.837 110.621 108.800 -0.027 0.000 2.693 31 G HA2 -0.285 3.676 3.960 0.001 0.000 0.226 31 G HA3 -0.285 3.676 3.960 0.001 0.000 0.226 31 G C 0.096 174.942 174.900 -0.089 0.000 1.354 31 G CA -0.129 44.936 45.100 -0.058 0.000 0.873 31 G HN 0.649 nan 8.290 nan 0.000 0.562 32 N N -1.617 117.040 118.700 -0.071 0.000 2.727 32 N HA -0.148 4.593 4.740 0.001 0.000 0.251 32 N C 0.258 175.682 175.510 -0.144 0.000 1.040 32 N CA 1.324 54.333 53.050 -0.068 0.000 0.712 32 N CB -1.414 37.046 38.487 -0.045 0.000 0.912 32 N HN 0.985 nan 8.380 nan 0.000 0.545 33 L N 1.020 122.107 121.223 -0.226 0.000 2.417 33 L HA 0.367 4.707 4.340 0.001 0.000 0.268 33 L C 1.091 177.940 176.870 -0.036 0.000 1.158 33 L CA -0.336 54.292 54.840 -0.353 0.000 0.819 33 L CB 0.672 42.562 42.059 -0.281 0.000 1.112 33 L HN 0.532 nan 8.230 nan 0.000 0.458 34 H N -1.659 117.526 119.070 0.192 0.000 2.943 34 H HA 0.335 4.892 4.556 0.001 0.000 0.323 34 H C -0.243 175.181 175.328 0.160 0.000 1.296 34 H CA -1.055 55.093 56.048 0.166 0.000 1.155 34 H CB 0.369 30.226 29.762 0.157 0.000 1.882 34 H HN 0.349 nan 8.280 nan 0.000 0.553 35 D N 0.365 120.971 120.400 0.344 0.000 2.182 35 D HA -0.080 4.561 4.640 0.001 0.000 0.201 35 D C 2.243 178.661 176.300 0.196 0.000 0.986 35 D CA 1.831 55.951 54.000 0.200 0.000 0.847 35 D CB -0.759 40.105 40.800 0.107 0.000 0.942 35 D HN 0.788 nan 8.370 nan 0.000 0.467 36 G N 0.291 109.267 108.800 0.293 0.000 2.529 36 G HA2 -0.330 3.630 3.960 0.001 0.000 0.219 36 G HA3 -0.330 3.630 3.960 0.001 0.000 0.219 36 G C 1.314 176.232 174.900 0.031 0.000 1.177 36 G CA 1.367 46.566 45.100 0.166 0.000 0.773 36 G HN 0.394 nan 8.290 nan 0.000 0.573 37 H N -0.571 118.521 119.070 0.037 0.000 2.389 37 H HA 0.093 4.649 4.556 0.001 0.000 0.299 37 H C 2.755 178.075 175.328 -0.013 0.000 1.081 37 H CA 1.324 57.341 56.048 -0.051 0.000 1.345 37 H CB -0.033 29.631 29.762 -0.164 0.000 1.393 37 H HN 0.168 nan 8.280 nan 0.000 0.520 38 M N 0.509 120.189 119.600 0.135 0.000 2.213 38 M HA -0.123 4.357 4.480 0.001 0.000 0.263 38 M C 2.118 178.450 176.300 0.054 0.000 1.062 38 M CA 1.233 56.580 55.300 0.079 0.000 1.105 38 M CB -0.488 32.156 32.600 0.073 0.000 1.385 38 M HN 0.114 nan 8.290 nan 0.000 0.417 39 K N 1.055 121.485 120.400 0.051 0.000 2.097 39 K HA 0.003 4.324 4.320 0.001 0.000 0.205 39 K C 1.860 178.473 176.600 0.022 0.000 1.050 39 K CA 1.019 57.326 56.287 0.032 0.000 0.938 39 K CB -0.473 32.045 32.500 0.029 0.000 0.718 39 K HN 0.316 nan 8.250 nan 0.000 0.442 40 L N -0.165 121.069 121.223 0.018 0.000 2.012 40 L HA -0.192 4.148 4.340 0.001 0.000 0.210 40 L C 2.241 179.111 176.870 0.001 0.000 1.073 40 L CA 1.182 56.023 54.840 0.001 0.000 0.748 40 L CB -0.680 41.369 42.059 -0.016 0.000 0.891 40 L HN -0.019 nan 8.230 nan 0.000 0.431 41 V N -0.087 119.835 119.914 0.014 0.000 2.332 41 V HA -0.298 3.823 4.120 0.001 0.000 0.248 41 V C 2.147 178.246 176.094 0.009 0.000 1.055 41 V CA 1.980 64.285 62.300 0.010 0.000 1.038 41 V CB -0.566 31.268 31.823 0.019 0.000 0.651 41 V HN 0.436 nan 8.190 nan 0.000 0.450 42 D N -0.471 119.937 120.400 0.014 0.000 2.144 42 D HA -0.134 4.507 4.640 0.001 0.000 0.199 42 D C 2.292 178.597 176.300 0.009 0.000 0.984 42 D CA 0.922 54.929 54.000 0.012 0.000 0.834 42 D CB -0.192 40.617 40.800 0.015 0.000 0.955 42 D HN 0.394 nan 8.370 nan 0.000 0.465 43 E N 0.544 120.749 120.200 0.009 0.000 2.106 43 E HA -0.078 4.273 4.350 0.001 0.000 0.192 43 E C 2.063 178.665 176.600 0.003 0.000 0.984 43 E CA 0.729 57.134 56.400 0.008 0.000 0.806 43 E CB -0.168 29.539 29.700 0.011 0.000 0.750 43 E HN 0.211 nan 8.360 nan 0.000 0.458 44 A N 1.686 124.505 122.820 -0.002 0.000 1.898 44 A HA -0.159 4.162 4.320 0.001 0.000 0.216 44 A C 2.051 179.633 177.584 -0.004 0.000 1.181 44 A CA 1.200 53.233 52.037 -0.008 0.000 0.620 44 A CB -0.199 18.792 19.000 -0.016 0.000 0.819 44 A HN 0.013 nan 8.150 nan 0.000 0.442 45 K N -0.102 120.298 120.400 -0.000 0.000 2.097 45 K HA -0.045 4.276 4.320 0.001 0.000 0.206 45 K C 2.159 178.759 176.600 0.001 0.000 1.049 45 K CA 1.255 57.542 56.287 0.001 0.000 0.933 45 K CB -0.554 31.948 32.500 0.004 0.000 0.717 45 K HN 0.456 nan 8.250 nan 0.000 0.442 46 A N 1.199 124.021 122.820 0.003 0.000 2.014 46 A HA -0.099 4.222 4.320 0.001 0.000 0.218 46 A C 1.957 179.542 177.584 0.002 0.000 1.163 46 A CA 0.993 53.032 52.037 0.003 0.000 0.652 46 A CB -0.151 18.852 19.000 0.005 0.000 0.808 46 A HN 0.233 nan 8.150 nan 0.000 0.449 47 R N -1.385 119.116 120.500 0.001 0.000 2.290 47 R HA 0.451 4.792 4.340 0.001 0.000 0.197 47 R C 0.393 176.691 176.300 -0.004 0.000 0.913 47 R CA 0.556 56.656 56.100 -0.000 0.000 1.040 47 R CB 0.313 30.613 30.300 0.001 0.000 0.992 47 R HN 0.427 nan 8.270 nan 0.000 0.500 48 A N -0.053 122.764 122.820 -0.005 0.000 2.527 48 A HA 0.329 4.650 4.320 0.001 0.000 0.293 48 A C -0.523 177.057 177.584 -0.006 0.000 1.117 48 A CA -0.812 51.221 52.037 -0.008 0.000 0.723 48 A CB 1.366 20.359 19.000 -0.012 0.000 1.313 48 A HN -0.066 nan 8.150 nan 0.000 0.411 49 D N -0.505 119.891 120.400 -0.007 0.000 2.149 49 D HA 0.055 4.695 4.640 0.001 0.000 0.201 49 D C 0.242 176.539 176.300 -0.005 0.000 0.972 49 D CA 1.660 55.657 54.000 -0.006 0.000 0.835 49 D CB 0.181 40.977 40.800 -0.006 0.000 0.966 49 D HN 0.183 nan 8.370 nan 0.000 0.476 50 V N 1.101 121.010 119.914 -0.007 0.000 2.709 50 V HA 0.297 4.418 4.120 0.001 0.000 0.308 50 V C -0.309 175.781 176.094 -0.007 0.000 1.062 50 V CA -0.796 61.500 62.300 -0.007 0.000 0.901 50 V CB 2.933 34.751 31.823 -0.009 0.000 1.003 50 V HN -0.253 nan 8.190 nan 0.000 0.425 51 V N 5.013 124.925 119.914 -0.003 0.000 2.448 51 V HA 0.539 4.660 4.120 0.001 0.000 0.295 51 V C -0.371 175.725 176.094 0.003 0.000 1.025 51 V CA -0.636 61.663 62.300 -0.003 0.000 0.859 51 V CB 1.952 33.774 31.823 -0.002 0.000 0.988 51 V HN 0.589 nan 8.190 nan 0.000 0.431 52 V N 5.579 125.495 119.914 0.004 0.000 2.417 52 V HA 0.502 4.622 4.120 0.001 0.000 0.291 52 V C -0.213 175.897 176.094 0.028 0.000 1.024 52 V CA -0.555 61.756 62.300 0.018 0.000 0.861 52 V CB 1.870 33.700 31.823 0.012 0.000 0.985 52 V HN 0.614 nan 8.190 nan 0.000 0.436 53 V N 4.278 124.218 119.914 0.042 0.000 2.417 53 V HA 0.515 4.636 4.120 0.001 0.000 0.291 53 V C 0.284 176.428 176.094 0.083 0.000 1.024 53 V CA -0.461 61.864 62.300 0.040 0.000 0.861 53 V CB 2.134 33.968 31.823 0.018 0.000 0.985 53 V HN 0.986 nan 8.190 nan 0.000 0.436 54 S N 5.562 121.320 115.700 0.096 0.000 2.508 54 S HA 0.770 5.241 4.470 0.001 0.000 0.284 54 S C -0.684 173.956 174.600 0.067 0.000 1.192 54 S CA -0.592 57.691 58.200 0.138 0.000 1.070 54 S CB 1.076 64.406 63.200 0.216 0.000 1.004 54 S HN 0.521 nan 8.310 nan 0.000 0.493 55 I N 3.577 124.168 120.570 0.035 0.000 2.420 55 I HA 0.487 4.658 4.170 0.001 0.000 0.282 55 I C -1.311 174.856 176.117 0.083 0.000 1.019 55 I CA -0.422 60.894 61.300 0.027 0.000 1.130 55 I CB 1.066 39.061 38.000 -0.008 0.000 1.262 55 I HN 0.698 nan 8.210 nan 0.000 0.454 56 F N 6.884 126.785 119.950 -0.082 0.000 2.787 56 F HA 0.398 4.925 4.527 0.001 0.000 0.340 56 F C -0.987 174.789 175.800 -0.040 0.000 1.232 56 F CA -0.752 57.193 58.000 -0.091 0.000 1.051 56 F CB 1.311 40.237 39.000 -0.123 0.000 1.330 56 F HN -0.016 nan 8.300 nan 0.000 0.522 57 V N 5.399 124.993 119.914 -0.533 0.000 2.381 57 V HA 0.089 4.210 4.120 0.001 0.000 0.257 57 V C 0.130 175.686 176.094 -0.897 0.000 1.057 57 V CA -0.274 61.710 62.300 -0.527 0.000 1.013 57 V CB 0.132 31.748 31.823 -0.345 0.000 1.069 57 V HN 0.647 nan 8.190 nan 0.000 0.484 58 N N 8.060 126.409 118.700 -0.584 0.000 2.415 58 N HA 0.262 5.003 4.740 0.001 0.000 0.246 58 N C -1.502 173.990 175.510 -0.030 0.000 1.078 58 N CA -2.075 50.744 53.050 -0.385 0.000 0.942 58 N CB 1.613 40.099 38.487 -0.002 0.000 1.140 58 N HN 0.191 nan 8.380 nan 0.000 0.501 59 P HA -0.154 nan 4.420 nan 0.000 0.217 59 P C 1.454 178.755 177.300 0.002 0.000 1.148 59 P CA 1.248 64.319 63.100 -0.048 0.000 0.828 59 P CB 0.161 31.775 31.700 -0.143 0.000 0.783 60 M N -0.642 118.905 119.600 -0.088 0.000 2.358 60 M HA -0.161 4.320 4.480 0.001 0.000 0.264 60 M C 1.567 177.814 176.300 -0.087 0.000 1.064 60 M CA 1.524 56.749 55.300 -0.126 0.000 1.093 60 M CB -0.362 32.153 32.600 -0.141 0.000 1.401 60 M HN 0.053 nan 8.290 nan 0.000 0.440 61 Q N -1.095 118.656 119.800 -0.082 0.000 2.201 61 Q HA 0.182 4.523 4.340 0.001 0.000 0.217 61 Q C -0.792 175.090 176.000 -0.197 0.000 0.860 61 Q CA -0.197 55.463 55.803 -0.238 0.000 0.984 61 Q CB 0.058 28.501 28.738 -0.492 0.000 1.095 61 Q HN 0.208 nan 8.270 nan 0.000 0.477 62 F N 1.073 120.975 119.950 -0.079 0.000 2.480 62 F HA 0.297 4.824 4.527 0.001 0.000 0.329 62 F C 0.759 176.521 175.800 -0.064 0.000 1.091 62 F CA -0.935 57.025 58.000 -0.067 0.000 0.972 62 F CB 1.783 40.720 39.000 -0.105 0.000 1.150 62 F HN -0.051 nan 8.300 nan 0.000 0.467 63 D N 1.203 121.666 120.400 0.104 0.000 2.194 63 D HA -0.037 4.604 4.640 0.001 0.000 0.204 63 D C 0.448 176.772 176.300 0.039 0.000 0.964 63 D CA 1.004 55.023 54.000 0.033 0.000 0.846 63 D CB 0.242 41.038 40.800 -0.005 0.000 0.962 63 D HN 0.521 nan 8.370 nan 0.000 0.490 64 R N -0.866 119.676 120.500 0.069 0.000 2.710 64 R HA 0.387 4.727 4.340 0.001 0.000 0.270 64 R C -2.729 173.575 176.300 0.006 0.000 1.021 64 R CA -1.431 54.684 56.100 0.025 0.000 0.889 64 R CB 0.888 31.196 30.300 0.013 0.000 1.243 64 R HN -0.360 nan 8.270 nan 0.000 0.464 65 P HA -0.128 nan 4.420 nan 0.000 0.222 65 P C 0.733 177.986 177.300 -0.078 0.000 1.147 65 P CA 1.064 64.122 63.100 -0.070 0.000 0.790 65 P CB 0.189 31.854 31.700 -0.058 0.000 0.780 66 E N -1.139 119.037 120.200 -0.039 0.000 2.158 66 E HA -0.118 4.233 4.350 0.001 0.000 0.191 66 E C 1.436 178.020 176.600 -0.027 0.000 0.982 66 E CA 1.029 57.408 56.400 -0.034 0.000 0.823 66 E CB -1.706 27.985 29.700 -0.015 0.000 0.766 66 E HN 0.382 nan 8.360 nan 0.000 0.468 67 D N 0.730 121.134 120.400 0.007 0.000 2.117 67 D HA -0.060 4.581 4.640 0.001 0.000 0.198 67 D C 1.993 178.261 176.300 -0.053 0.000 0.982 67 D CA 0.997 55.042 54.000 0.074 0.000 0.828 67 D CB -0.553 40.377 40.800 0.217 0.000 0.967 67 D HN 0.255 nan 8.370 nan 0.000 0.464 68 L N 0.976 122.006 121.223 -0.322 0.000 2.042 68 L HA -0.133 4.207 4.340 0.001 0.000 0.210 68 L C 2.044 178.664 176.870 -0.416 0.000 1.076 68 L CA 1.890 56.228 54.840 -0.837 0.000 0.749 68 L CB -0.674 40.944 42.059 -0.736 0.000 0.893 68 L HN -0.009 nan 8.230 nan 0.000 0.432 69 A N -0.717 121.974 122.820 -0.214 0.000 1.969 69 A HA -0.145 4.176 4.320 0.001 0.000 0.218 69 A C 2.382 179.925 177.584 -0.069 0.000 1.169 69 A CA 1.450 53.411 52.037 -0.126 0.000 0.635 69 A CB -0.487 18.462 19.000 -0.085 0.000 0.810 69 A HN 0.523 nan 8.150 nan 0.000 0.445 70 R N -2.438 118.040 120.500 -0.038 0.000 2.275 70 R HA 0.057 4.398 4.340 0.001 0.000 0.199 70 R C -0.171 176.145 176.300 0.027 0.000 0.989 70 R CA -0.212 55.887 56.100 -0.002 0.000 1.016 70 R CB -0.170 30.138 30.300 0.014 0.000 0.918 70 R HN 0.574 nan 8.270 nan 0.000 0.473 71 Y N 3.499 123.754 120.300 -0.075 0.000 2.717 71 Y HA -0.009 4.542 4.550 0.001 0.000 0.330 71 Y C -1.902 173.985 175.900 -0.021 0.000 1.217 71 Y CA -2.241 55.853 58.100 -0.010 0.000 1.506 71 Y CB 0.410 38.864 38.460 -0.009 0.000 1.268 71 Y HN -0.008 nan 8.280 nan 0.000 0.561 72 P HA 0.166 nan 4.420 nan 0.000 0.271 72 P C -1.308 175.949 177.300 -0.072 0.000 1.216 72 P CA 0.144 63.113 63.100 -0.219 0.000 0.771 72 P CB 0.603 32.131 31.700 -0.287 0.000 0.864 73 R N 1.320 121.808 120.500 -0.020 0.000 2.476 73 R HA 0.530 4.870 4.340 0.001 0.000 0.305 73 R C -0.085 176.209 176.300 -0.010 0.000 0.965 73 R CA -0.449 55.658 56.100 0.012 0.000 0.867 73 R CB 1.414 31.724 30.300 0.017 0.000 1.176 73 R HN 0.463 nan 8.270 nan 0.000 0.447 74 T N 0.111 114.659 114.554 -0.010 0.000 3.697 74 T HA 0.072 4.422 4.350 0.001 0.000 0.260 74 T C 0.735 175.426 174.700 -0.016 0.000 0.998 74 T CA -0.451 61.640 62.100 -0.016 0.000 1.128 74 T CB 0.202 69.057 68.868 -0.022 0.000 1.082 74 T HN 0.329 nan 8.240 nan 0.000 0.541 75 L N 1.374 122.590 121.223 -0.012 0.000 2.079 75 L HA -0.036 4.304 4.340 0.001 0.000 0.210 75 L C 2.645 179.508 176.870 -0.012 0.000 1.081 75 L CA 2.035 56.867 54.840 -0.013 0.000 0.752 75 L CB -0.387 41.666 42.059 -0.010 0.000 0.896 75 L HN 0.595 nan 8.230 nan 0.000 0.433 76 Q N -0.971 118.823 119.800 -0.009 0.000 2.046 76 Q HA -0.253 4.088 4.340 0.001 0.000 0.200 76 Q C 2.248 178.243 176.000 -0.007 0.000 0.975 76 Q CA 2.033 57.831 55.803 -0.007 0.000 0.836 76 Q CB -0.104 28.631 28.738 -0.005 0.000 0.896 76 Q HN 0.588 nan 8.270 nan 0.000 0.428 77 E N 0.588 120.783 120.200 -0.009 0.000 2.077 77 E HA -0.198 4.152 4.350 0.001 0.000 0.193 77 E C 1.402 177.995 176.600 -0.013 0.000 0.989 77 E CA 1.664 58.060 56.400 -0.008 0.000 0.800 77 E CB -0.501 29.195 29.700 -0.007 0.000 0.746 77 E HN 0.580 nan 8.360 nan 0.000 0.452 78 D N -0.121 120.265 120.400 -0.023 0.000 2.104 78 D HA -0.120 4.520 4.640 0.001 0.000 0.194 78 D C 2.191 178.477 176.300 -0.023 0.000 0.994 78 D CA 1.703 55.682 54.000 -0.036 0.000 0.830 78 D CB -0.937 39.832 40.800 -0.052 0.000 0.959 78 D HN 0.464 nan 8.370 nan 0.000 0.452 79 C N 0.725 120.016 119.300 -0.015 0.000 2.440 79 C HA -0.071 4.390 4.460 0.001 0.000 0.278 79 C C 2.611 177.599 174.990 -0.003 0.000 1.295 79 C CA 0.373 59.387 59.018 -0.007 0.000 1.738 79 C CB -0.751 26.987 27.740 -0.003 0.000 1.987 79 C HN 0.444 nan 8.230 nan 0.000 0.492 80 E N 1.170 121.368 120.200 -0.003 0.000 2.085 80 E HA -0.239 4.112 4.350 0.001 0.000 0.194 80 E C 2.059 178.660 176.600 0.002 0.000 0.994 80 E CA 1.304 57.704 56.400 0.001 0.000 0.801 80 E CB -0.073 29.628 29.700 0.001 0.000 0.743 80 E HN 0.578 nan 8.360 nan 0.000 0.453 81 K N 0.135 120.535 120.400 0.001 0.000 2.057 81 K HA -0.108 4.213 4.320 0.001 0.000 0.207 81 K C 2.316 178.919 176.600 0.005 0.000 1.049 81 K CA 1.313 57.603 56.287 0.005 0.000 0.931 81 K CB -0.118 32.384 32.500 0.004 0.000 0.714 81 K HN 0.228 nan 8.250 nan 0.000 0.440 82 L N 1.020 122.244 121.223 0.000 0.000 2.141 82 L HA -0.158 4.183 4.340 0.001 0.000 0.209 82 L C 2.354 179.227 176.870 0.006 0.000 1.094 82 L CA 0.951 55.793 54.840 0.003 0.000 0.763 82 L CB -0.546 41.513 42.059 -0.000 0.000 0.908 82 L HN 0.350 nan 8.230 nan 0.000 0.437 83 N N 0.619 119.322 118.700 0.005 0.000 2.166 83 N HA -0.196 4.545 4.740 0.001 0.000 0.186 83 N C 1.707 177.221 175.510 0.007 0.000 1.019 83 N CA 0.978 54.032 53.050 0.006 0.000 0.856 83 N CB 0.153 38.643 38.487 0.006 0.000 0.993 83 N HN 0.337 nan 8.380 nan 0.000 0.426 84 K N 0.225 120.629 120.400 0.007 0.000 2.280 84 K HA -0.104 4.217 4.320 0.001 0.000 0.202 84 K C 1.599 178.204 176.600 0.009 0.000 1.047 84 K CA 0.685 56.977 56.287 0.008 0.000 0.942 84 K CB 0.029 32.534 32.500 0.009 0.000 0.739 84 K HN 0.048 nan 8.250 nan 0.000 0.457 85 R N 0.678 121.184 120.500 0.010 0.000 2.317 85 R HA 0.029 4.369 4.340 0.001 0.000 0.208 85 R C -0.392 175.913 176.300 0.009 0.000 0.914 85 R CA 0.258 56.365 56.100 0.011 0.000 1.060 85 R CB 0.319 30.627 30.300 0.014 0.000 1.015 85 R HN -0.110 nan 8.270 nan 0.000 0.498 86 K N -1.277 119.127 120.400 0.008 0.000 3.251 86 K HA -0.124 4.197 4.320 0.001 0.000 0.282 86 K C -0.794 175.810 176.600 0.007 0.000 1.201 86 K CA 0.524 56.815 56.287 0.007 0.000 0.827 86 K CB -2.933 29.571 32.500 0.006 0.000 1.286 86 K HN 0.072 nan 8.250 nan 0.000 0.503 87 V N 1.012 120.931 119.914 0.008 0.000 2.740 87 V HA -0.061 4.059 4.120 0.001 0.000 0.303 87 V C 1.668 177.768 176.094 0.009 0.000 1.054 87 V CA 0.514 62.820 62.300 0.009 0.000 1.106 87 V CB 0.907 32.736 31.823 0.010 0.000 0.957 87 V HN 0.263 nan 8.190 nan 0.000 0.486 88 D N 2.688 123.093 120.400 0.009 0.000 2.183 88 D HA 0.196 4.836 4.640 0.001 0.000 0.205 88 D C 0.169 176.477 176.300 0.013 0.000 0.962 88 D CA 0.738 54.743 54.000 0.008 0.000 0.849 88 D CB 0.385 41.188 40.800 0.004 0.000 0.978 88 D HN 0.347 nan 8.370 nan 0.000 0.488 89 L N 0.485 121.719 121.223 0.019 0.000 2.482 89 L HA 0.439 4.780 4.340 0.001 0.000 0.263 89 L C -1.844 175.056 176.870 0.051 0.000 0.957 89 L CA -0.799 54.061 54.840 0.033 0.000 0.836 89 L CB 2.146 44.219 42.059 0.024 0.000 1.324 89 L HN -0.298 nan 8.230 nan 0.000 0.406 90 V N 4.177 124.131 119.914 0.067 0.000 2.417 90 V HA 0.373 4.494 4.120 0.001 0.000 0.291 90 V C -0.764 175.423 176.094 0.155 0.000 1.024 90 V CA -0.438 61.912 62.300 0.084 0.000 0.861 90 V CB 1.582 33.432 31.823 0.045 0.000 0.985 90 V HN 0.512 nan 8.190 nan 0.000 0.436 91 F N 5.148 125.093 119.950 -0.008 0.000 2.361 91 F HA 0.735 5.263 4.527 0.001 0.000 0.364 91 F C 0.327 176.126 175.800 -0.002 0.000 1.120 91 F CA -1.261 56.730 58.000 -0.015 0.000 1.102 91 F CB 1.013 39.996 39.000 -0.029 0.000 1.183 91 F HN 0.503 nan 8.300 nan 0.000 0.476 92 A N 8.797 131.424 122.820 -0.322 0.000 3.105 92 A HA 0.499 4.820 4.320 0.001 0.000 0.336 92 A C -2.834 174.528 177.584 -0.370 0.000 1.042 92 A CA -1.241 50.616 52.037 -0.300 0.000 0.851 92 A CB -0.434 18.505 19.000 -0.102 0.000 1.068 92 A HN 0.484 nan 8.150 nan 0.000 0.477 93 P HA 0.318 nan 4.420 nan 0.000 0.278 93 P C 0.249 177.463 177.300 -0.143 0.000 1.258 93 P CA -0.028 62.786 63.100 -0.476 0.000 0.811 93 P CB 1.440 32.648 31.700 -0.821 0.000 1.063 94 S N -0.089 115.576 115.700 -0.059 0.000 2.632 94 S HA 0.142 4.613 4.470 0.001 0.000 0.267 94 S C 1.447 176.148 174.600 0.167 0.000 1.276 94 S CA -0.667 57.574 58.200 0.068 0.000 0.998 94 S CB 0.237 63.458 63.200 0.034 0.000 0.953 94 S HN 0.206 nan 8.310 nan 0.000 0.547 95 V N 2.113 122.187 119.914 0.267 0.000 2.407 95 V HA -0.135 3.985 4.120 0.001 0.000 0.248 95 V C 3.155 179.378 176.094 0.215 0.000 1.055 95 V CA 2.560 65.075 62.300 0.358 0.000 1.049 95 V CB -1.781 30.185 31.823 0.238 0.000 0.662 95 V HN 1.040 nan 8.190 nan 0.000 0.455 96 K N -0.002 120.472 120.400 0.123 0.000 2.148 96 K HA -0.190 4.131 4.320 0.001 0.000 0.204 96 K C 1.952 178.585 176.600 0.055 0.000 1.050 96 K CA 1.687 58.029 56.287 0.093 0.000 0.942 96 K CB -0.526 32.012 32.500 0.062 0.000 0.724 96 K HN 0.576 nan 8.250 nan 0.000 0.446 97 E N 0.216 120.423 120.200 0.012 0.000 2.106 97 E HA -0.074 4.276 4.350 0.001 0.000 0.192 97 E C 1.753 178.302 176.600 -0.086 0.000 0.984 97 E CA 1.251 57.635 56.400 -0.028 0.000 0.806 97 E CB 0.020 29.690 29.700 -0.050 0.000 0.750 97 E HN 0.486 nan 8.360 nan 0.000 0.458 98 I N -0.552 119.901 120.570 -0.195 0.000 2.585 98 I HA -0.104 4.067 4.170 0.001 0.000 0.254 98 I C 0.360 176.231 176.117 -0.410 0.000 1.129 98 I CA 0.904 61.943 61.300 -0.435 0.000 1.455 98 I CB -0.366 37.083 38.000 -0.919 0.000 1.111 98 I HN 0.087 nan 8.210 nan 0.000 0.433 99 Y N 1.826 122.156 120.300 0.051 0.000 2.495 99 Y HA 0.288 4.839 4.550 0.001 0.000 0.362 99 Y C -1.460 174.497 175.900 0.095 0.000 0.956 99 Y CA -1.571 56.583 58.100 0.091 0.000 1.127 99 Y CB 0.263 38.756 38.460 0.056 0.000 1.173 99 Y HN 0.015 nan 8.280 nan 0.000 0.639 100 P HA -0.133 nan 4.420 nan 0.000 0.219 100 P C -0.122 177.256 177.300 0.130 0.000 1.146 100 P CA 1.476 64.654 63.100 0.130 0.000 0.808 100 P CB 0.316 32.071 31.700 0.091 0.000 0.779 101 N N -0.779 118.019 118.700 0.164 0.000 2.234 101 N HA 0.356 5.097 4.740 0.001 0.000 0.227 101 N C 0.652 176.238 175.510 0.127 0.000 1.151 101 N CA 0.313 53.438 53.050 0.124 0.000 0.865 101 N CB 0.683 39.235 38.487 0.109 0.000 1.066 101 N HN 0.111 nan 8.380 nan 0.000 0.515 102 G N 0.499 109.392 108.800 0.155 0.000 2.728 102 G HA2 -0.293 3.667 3.960 0.001 0.000 0.294 102 G HA3 -0.293 3.667 3.960 0.001 0.000 0.294 102 G C 0.644 175.578 174.900 0.057 0.000 1.342 102 G CA -0.022 45.131 45.100 0.088 0.000 0.866 102 G HN 0.210 nan 8.290 nan 0.000 0.534 103 T N -3.136 111.341 114.554 -0.130 0.000 3.037 103 T HA 0.243 4.594 4.350 0.001 0.000 0.252 103 T C 1.728 176.395 174.700 -0.054 0.000 1.073 103 T CA 1.558 63.490 62.100 -0.281 0.000 1.091 103 T CB 0.227 68.765 68.868 -0.550 0.000 0.935 103 T HN 0.568 nan 8.240 nan 0.000 0.488 104 E N 2.114 122.302 120.200 -0.020 0.000 2.204 104 E HA -0.028 4.323 4.350 0.001 0.000 0.194 104 E C 1.942 178.591 176.600 0.082 0.000 0.989 104 E CA 1.554 57.962 56.400 0.013 0.000 0.824 104 E CB -0.179 29.521 29.700 0.000 0.000 0.756 104 E HN 0.793 nan 8.360 nan 0.000 0.477 105 T N -2.147 112.474 114.554 0.112 0.000 3.134 105 T HA 0.057 4.408 4.350 0.001 0.000 0.260 105 T C 0.363 175.169 174.700 0.177 0.000 1.027 105 T CA -0.490 61.686 62.100 0.127 0.000 0.913 105 T CB -0.025 68.896 68.868 0.088 0.000 1.046 105 T HN 0.061 nan 8.240 nan 0.000 0.553 106 H N 1.929 121.080 119.070 0.135 0.000 2.562 106 H HA 0.291 4.848 4.556 0.001 0.000 0.352 106 H C -0.300 175.147 175.328 0.199 0.000 1.125 106 H CA 0.189 56.345 56.048 0.179 0.000 1.379 106 H CB 1.086 31.011 29.762 0.273 0.000 1.464 106 H HN 0.116 nan 8.280 nan 0.000 0.563 107 T N 5.775 120.355 114.554 0.043 0.000 2.934 107 T HA 0.062 4.412 4.350 0.001 0.000 0.306 107 T C -0.418 174.477 174.700 0.326 0.000 1.042 107 T CA 0.576 62.718 62.100 0.069 0.000 1.145 107 T CB -0.417 68.404 68.868 -0.079 0.000 0.982 107 T HN 0.495 nan 8.240 nan 0.000 0.544 108 Y N -0.154 120.242 120.300 0.160 0.000 2.602 108 Y HA 0.789 5.339 4.550 0.001 0.000 0.342 108 Y C -1.139 174.824 175.900 0.105 0.000 1.029 108 Y CA -1.669 56.521 58.100 0.151 0.000 1.080 108 Y CB 0.938 39.465 38.460 0.113 0.000 1.284 108 Y HN 0.282 nan 8.280 nan 0.000 0.485 109 V N 2.273 122.360 119.914 0.289 0.000 2.448 109 V HA 0.347 4.468 4.120 0.001 0.000 0.295 109 V C -1.087 175.152 176.094 0.242 0.000 1.025 109 V CA -0.669 61.745 62.300 0.191 0.000 0.859 109 V CB 1.425 33.340 31.823 0.153 0.000 0.988 109 V HN 0.906 nan 8.190 nan 0.000 0.431 110 D N 3.074 123.601 120.400 0.211 0.000 2.629 110 D HA 0.442 5.083 4.640 0.001 0.000 0.250 110 D C -1.227 175.139 176.300 0.110 0.000 1.126 110 D CA -0.269 53.843 54.000 0.186 0.000 0.852 110 D CB 2.699 43.652 40.800 0.255 0.000 1.335 110 D HN 0.317 nan 8.370 nan 0.000 0.518 111 V N 5.307 125.268 119.914 0.077 0.000 2.304 111 V HA 0.266 4.387 4.120 0.001 0.000 0.269 111 V C -2.092 174.018 176.094 0.027 0.000 1.036 111 V CA -1.509 60.815 62.300 0.040 0.000 0.840 111 V CB 0.810 32.637 31.823 0.007 0.000 1.036 111 V HN 0.439 nan 8.190 nan 0.000 0.466 112 P HA 0.233 nan 4.420 nan 0.000 0.266 112 P C 1.138 178.442 177.300 0.005 0.000 1.195 112 P CA 1.577 64.692 63.100 0.025 0.000 0.768 112 P CB 0.808 32.524 31.700 0.026 0.000 0.838 113 G N 1.800 110.603 108.800 0.005 0.000 5.045 113 G HA2 -0.364 3.597 3.960 0.001 0.000 0.229 113 G HA3 -0.364 3.597 3.960 0.001 0.000 0.229 113 G C 1.094 175.975 174.900 -0.031 0.000 1.440 113 G CA 0.304 45.400 45.100 -0.007 0.000 0.936 113 G HN 0.484 nan 8.290 nan 0.000 0.690 114 L N 2.198 123.384 121.223 -0.062 0.000 2.127 114 L HA -0.040 4.301 4.340 0.001 0.000 0.211 114 L C 3.154 179.905 176.870 -0.198 0.000 1.089 114 L CA 2.336 57.093 54.840 -0.138 0.000 0.757 114 L CB -0.408 41.549 42.059 -0.170 0.000 0.899 114 L HN 0.661 nan 8.230 nan 0.000 0.434 115 S N -2.226 113.419 115.700 -0.092 0.000 2.489 115 S HA -0.068 4.403 4.470 0.001 0.000 0.228 115 S C 1.480 176.153 174.600 0.121 0.000 0.995 115 S CA 0.815 59.021 58.200 0.009 0.000 0.934 115 S CB -0.379 62.877 63.200 0.094 0.000 0.771 115 S HN 0.524 nan 8.310 nan 0.000 0.522 116 T N -0.030 114.554 114.554 0.051 0.000 3.200 116 T HA 0.504 4.855 4.350 0.001 0.000 0.284 116 T C 0.227 174.959 174.700 0.053 0.000 1.009 116 T CA -0.770 61.373 62.100 0.073 0.000 0.907 116 T CB -0.366 68.532 68.868 0.050 0.000 1.120 116 T HN 0.550 nan 8.240 nan 0.000 0.534 117 M N 0.664 120.283 119.600 0.030 0.000 2.705 117 M HA 0.677 5.158 4.480 0.001 0.000 0.311 117 M C 0.112 176.442 176.300 0.051 0.000 1.214 117 M CA -1.076 54.242 55.300 0.029 0.000 0.920 117 M CB 1.402 34.007 32.600 0.008 0.000 1.687 117 M HN -0.030 nan 8.290 nan 0.000 0.481 118 L N -1.556 119.702 121.223 0.060 0.000 5.704 118 L HA -0.388 3.952 4.340 0.001 0.000 0.053 118 L C 1.846 178.775 176.870 0.099 0.000 2.571 118 L CA 1.763 56.652 54.840 0.083 0.000 1.641 118 L CB -1.493 40.628 42.059 0.104 0.000 2.792 118 L HN 1.036 nan 8.230 nan 0.000 0.961 119 E N 0.372 120.651 120.200 0.131 0.000 2.130 119 E HA -0.182 4.169 4.350 0.001 0.000 0.196 119 E C 1.797 178.503 176.600 0.175 0.000 0.998 119 E CA 1.616 58.098 56.400 0.137 0.000 0.806 119 E CB -0.300 29.503 29.700 0.171 0.000 0.738 119 E HN 0.676 nan 8.360 nan 0.000 0.459 120 G N 0.302 109.325 108.800 0.373 0.000 2.448 120 G HA2 -0.212 3.749 3.960 0.001 0.000 0.219 120 G HA3 -0.212 3.749 3.960 0.001 0.000 0.219 120 G C 1.598 176.588 174.900 0.150 0.000 1.127 120 G CA 0.707 46.024 45.100 0.362 0.000 0.766 120 G HN 0.411 nan 8.290 nan 0.000 0.552 121 A N 1.202 124.082 122.820 0.101 0.000 1.972 121 A HA 0.003 4.324 4.320 0.001 0.000 0.219 121 A C 2.607 180.210 177.584 0.031 0.000 1.169 121 A CA 2.331 54.402 52.037 0.056 0.000 0.635 121 A CB -0.445 18.583 19.000 0.046 0.000 0.810 121 A HN 0.707 nan 8.150 nan 0.000 0.446 122 S N -1.586 114.125 115.700 0.019 0.000 2.548 122 S HA 0.220 4.691 4.470 0.001 0.000 0.215 122 S C 0.769 175.346 174.600 -0.039 0.000 0.976 122 S CA -0.303 57.892 58.200 -0.008 0.000 0.908 122 S CB 0.078 63.271 63.200 -0.012 0.000 0.781 122 S HN 0.485 nan 8.310 nan 0.000 0.519 123 R N 1.847 122.318 120.500 -0.047 0.000 2.585 123 R HA 0.364 4.705 4.340 0.001 0.000 0.278 123 R C -3.218 173.062 176.300 -0.034 0.000 1.663 123 R CA -1.698 54.346 56.100 -0.092 0.000 1.592 123 R CB 1.011 31.159 30.300 -0.253 0.000 1.200 123 R HN 0.241 nan 8.270 nan 0.000 0.611 124 P HA 0.023 nan 4.420 nan 0.000 0.268 124 P C 0.937 178.226 177.300 -0.017 0.000 1.204 124 P CA 0.885 63.983 63.100 -0.002 0.000 0.768 124 P CB 0.988 32.682 31.700 -0.011 0.000 0.842 125 G N 1.841 110.631 108.800 -0.017 0.000 2.284 125 G HA2 -0.382 3.579 3.960 0.001 0.000 0.247 125 G HA3 -0.382 3.579 3.960 0.001 0.000 0.247 125 G C 1.192 176.052 174.900 -0.067 0.000 1.012 125 G CA 0.816 45.882 45.100 -0.057 0.000 0.618 125 G HN 0.655 nan 8.290 nan 0.000 0.521 126 H N -0.064 118.891 119.070 -0.192 0.000 2.267 126 H HA 0.081 4.638 4.556 0.001 0.000 0.297 126 H C 2.342 177.469 175.328 -0.336 0.000 1.080 126 H CA 2.503 58.342 56.048 -0.348 0.000 1.278 126 H CB -0.466 28.957 29.762 -0.566 0.000 1.365 126 H HN 0.485 nan 8.280 nan 0.000 0.489 127 F N 0.117 119.995 119.950 -0.120 0.000 2.259 127 F HA -0.047 4.480 4.527 0.001 0.000 0.298 127 F C 2.920 178.639 175.800 -0.135 0.000 1.088 127 F CA 0.926 58.823 58.000 -0.171 0.000 1.358 127 F CB -0.157 38.813 39.000 -0.050 0.000 1.040 127 F HN 0.132 nan 8.300 nan 0.000 0.505 128 R N 0.869 121.404 120.500 0.059 0.000 2.103 128 R HA -0.158 4.183 4.340 0.001 0.000 0.242 128 R C 2.386 178.684 176.300 -0.004 0.000 1.142 128 R CA 1.680 57.800 56.100 0.032 0.000 0.960 128 R CB -0.919 29.359 30.300 -0.037 0.000 0.858 128 R HN 0.346 nan 8.270 nan 0.000 0.439 129 G N 0.078 108.818 108.800 -0.099 0.000 2.418 129 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 129 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 129 G C 1.408 176.252 174.900 -0.094 0.000 1.158 129 G CA 0.875 45.911 45.100 -0.107 0.000 0.771 129 G HN 0.229 nan 8.290 nan 0.000 0.545 130 V N 1.999 121.807 119.914 -0.176 0.000 2.237 130 V HA -0.214 3.906 4.120 0.001 0.000 0.245 130 V C 3.283 179.353 176.094 -0.041 0.000 1.046 130 V CA 2.459 64.691 62.300 -0.113 0.000 1.007 130 V CB -0.837 30.930 31.823 -0.095 0.000 0.638 130 V HN 0.593 nan 8.190 nan 0.000 0.445 131 S N -0.335 115.363 115.700 -0.003 0.000 2.383 131 S HA -0.238 4.232 4.470 0.001 0.000 0.229 131 S C 1.913 176.530 174.600 0.028 0.000 1.030 131 S CA 1.983 60.185 58.200 0.003 0.000 1.002 131 S CB -0.940 62.289 63.200 0.049 0.000 0.829 131 S HN 0.596 nan 8.310 nan 0.000 0.467 132 T N 2.242 116.841 114.554 0.076 0.000 2.737 132 T HA 0.078 4.429 4.350 0.001 0.000 0.265 132 T C 1.695 176.446 174.700 0.084 0.000 1.038 132 T CA 1.315 63.492 62.100 0.129 0.000 1.144 132 T CB -0.447 68.540 68.868 0.199 0.000 0.866 132 T HN 0.346 nan 8.240 nan 0.000 0.434 133 I N 0.991 121.598 120.570 0.061 0.000 2.439 133 I HA -0.021 4.149 4.170 0.001 0.000 0.251 133 I C 2.159 178.240 176.117 -0.059 0.000 1.139 133 I CA 0.760 62.087 61.300 0.046 0.000 1.438 133 I CB -0.224 37.858 38.000 0.137 0.000 1.085 133 I HN 0.012 nan 8.210 nan 0.000 0.427 134 V N -0.447 119.378 119.914 -0.149 0.000 2.453 134 V HA -0.208 3.913 4.120 0.001 0.000 0.247 134 V C 2.565 178.253 176.094 -0.676 0.000 1.048 134 V CA 1.873 63.915 62.300 -0.430 0.000 1.049 134 V CB -0.722 30.837 31.823 -0.440 0.000 0.672 134 V HN 0.386 nan 8.190 nan 0.000 0.457 135 S N -0.505 114.995 115.700 -0.333 0.000 2.359 135 S HA -0.268 4.203 4.470 0.001 0.000 0.224 135 S C 2.042 176.669 174.600 0.046 0.000 1.035 135 S CA 2.027 60.175 58.200 -0.085 0.000 1.018 135 S CB -0.286 63.030 63.200 0.194 0.000 0.876 135 S HN 0.586 nan 8.310 nan 0.000 0.448 136 K N 0.875 121.296 120.400 0.035 0.000 2.032 136 K HA -0.046 4.275 4.320 0.001 0.000 0.209 136 K C 1.989 178.606 176.600 0.029 0.000 1.048 136 K CA 1.160 57.483 56.287 0.061 0.000 0.927 136 K CB -0.257 32.270 32.500 0.046 0.000 0.712 136 K HN 0.270 nan 8.250 nan 0.000 0.441 137 L N 0.021 121.227 121.223 -0.029 0.000 2.083 137 L HA -0.146 4.195 4.340 0.001 0.000 0.209 137 L C 2.280 179.220 176.870 0.115 0.000 1.083 137 L CA 1.252 56.098 54.840 0.011 0.000 0.752 137 L CB -0.382 41.677 42.059 -0.001 0.000 0.899 137 L HN 0.249 nan 8.230 nan 0.000 0.433 138 F N -0.019 119.888 119.950 -0.073 0.000 2.171 138 F HA -0.219 4.309 4.527 0.001 0.000 0.300 138 F C 2.352 178.157 175.800 0.009 0.000 1.090 138 F CA 0.391 58.314 58.000 -0.129 0.000 1.293 138 F CB -0.221 38.471 39.000 -0.512 0.000 1.013 138 F HN 0.248 nan 8.300 nan 0.000 0.486 139 N N 0.620 119.487 118.700 0.278 0.000 2.270 139 N HA -0.081 4.660 4.740 0.001 0.000 0.181 139 N C 1.872 177.434 175.510 0.087 0.000 1.016 139 N CA 0.864 54.042 53.050 0.213 0.000 0.870 139 N CB -0.325 38.282 38.487 0.199 0.000 0.979 139 N HN 0.317 nan 8.380 nan 0.000 0.431 140 L N -0.040 121.203 121.223 0.033 0.000 2.095 140 L HA -0.003 4.338 4.340 0.001 0.000 0.204 140 L C 1.989 178.800 176.870 -0.098 0.000 1.080 140 L CA 0.666 55.465 54.840 -0.069 0.000 0.759 140 L CB -0.127 41.836 42.059 -0.160 0.000 0.914 140 L HN -0.062 nan 8.230 nan 0.000 0.439 141 V N -1.427 118.451 119.914 -0.060 0.000 2.878 141 V HA -0.072 4.048 4.120 0.001 0.000 0.250 141 V C 0.684 176.764 176.094 -0.023 0.000 1.075 141 V CA 0.307 62.569 62.300 -0.063 0.000 1.096 141 V CB -0.438 31.369 31.823 -0.027 0.000 0.724 141 V HN 0.551 nan 8.190 nan 0.000 0.467 142 Q N 0.027 119.835 119.800 0.014 0.000 2.431 142 Q HA -0.169 4.172 4.340 0.001 0.000 0.344 142 Q C -2.165 173.818 176.000 -0.028 0.000 1.384 142 Q CA 0.095 55.905 55.803 0.012 0.000 0.984 142 Q CB -1.480 27.266 28.738 0.012 0.000 1.204 142 Q HN 0.493 nan 8.270 nan 0.000 0.392 143 P HA 0.006 nan 4.420 nan 0.000 0.274 143 P C 0.010 177.245 177.300 -0.109 0.000 1.237 143 P CA -0.138 62.913 63.100 -0.082 0.000 0.793 143 P CB 0.763 32.406 31.700 -0.094 0.000 0.977 144 D N 0.479 120.833 120.400 -0.076 0.000 2.213 144 D HA 0.047 4.688 4.640 0.001 0.000 0.205 144 D C 0.901 177.151 176.300 -0.084 0.000 0.961 144 D CA 1.171 55.130 54.000 -0.069 0.000 0.853 144 D CB 0.508 41.284 40.800 -0.040 0.000 0.967 144 D HN 0.446 nan 8.370 nan 0.000 0.496 145 I N -2.352 118.170 120.570 -0.081 0.000 2.769 145 I HA 0.671 4.842 4.170 0.001 0.000 0.298 145 I C -1.899 174.181 176.117 -0.062 0.000 1.128 145 I CA -1.031 60.232 61.300 -0.063 0.000 1.031 145 I CB 2.705 40.690 38.000 -0.026 0.000 1.235 145 I HN -0.259 nan 8.210 nan 0.000 0.423 146 A N 4.641 127.451 122.820 -0.016 0.000 2.422 146 A HA 0.759 5.080 4.320 0.001 0.000 0.302 146 A C -1.274 176.330 177.584 0.034 0.000 1.041 146 A CA -0.466 51.583 52.037 0.021 0.000 0.708 146 A CB 1.463 20.584 19.000 0.201 0.000 1.257 146 A HN 0.839 nan 8.150 nan 0.000 0.414 147 C N 1.373 120.566 119.300 -0.179 0.000 2.351 147 C HA 0.855 5.316 4.460 0.001 0.000 0.326 147 C C -0.658 174.091 174.990 -0.403 0.000 1.272 147 C CA -0.431 58.508 59.018 -0.130 0.000 1.650 147 C CB -0.697 26.993 27.740 -0.084 0.000 2.257 147 C HN 0.651 nan 8.230 nan 0.000 0.505 148 F N 0.708 120.691 119.950 0.056 0.000 2.588 148 F HA 0.623 5.151 4.527 0.002 0.000 0.310 148 F C 0.726 176.549 175.800 0.038 0.000 1.082 148 F CA -0.331 57.700 58.000 0.052 0.000 0.929 148 F CB 1.399 40.434 39.000 0.059 0.000 1.254 148 F HN 0.726 nan 8.300 nan 0.000 0.455 149 G N 0.677 109.595 108.800 0.198 0.000 2.415 149 G HA2 0.287 4.248 3.960 0.001 0.000 0.269 149 G HA3 0.287 4.248 3.960 0.001 0.000 0.269 149 G C 0.269 175.254 174.900 0.141 0.000 1.209 149 G CA -0.349 44.824 45.100 0.122 0.000 0.835 149 G HN 0.834 nan 8.290 nan 0.000 0.534 150 E N 0.707 120.978 120.200 0.117 0.000 2.347 150 E HA -0.099 4.251 4.350 0.001 0.000 0.196 150 E C 2.091 178.785 176.600 0.158 0.000 1.008 150 E CA 0.327 56.805 56.400 0.130 0.000 0.852 150 E CB 0.205 29.965 29.700 0.101 0.000 0.783 150 E HN 0.624 nan 8.360 nan 0.000 0.505 151 K N 1.125 121.603 120.400 0.130 0.000 2.057 151 K HA -0.128 4.192 4.320 0.001 0.000 0.207 151 K C 0.146 176.877 176.600 0.219 0.000 1.049 151 K CA 1.019 57.397 56.287 0.151 0.000 0.931 151 K CB 0.169 32.726 32.500 0.096 0.000 0.714 151 K HN -0.031 nan 8.250 nan 0.000 0.440 152 D N 1.459 121.949 120.400 0.149 0.000 2.631 152 D HA 0.012 4.653 4.640 0.001 0.000 0.227 152 D C 0.857 177.157 176.300 0.000 0.000 1.146 152 D CA -0.143 53.898 54.000 0.068 0.000 1.009 152 D CB -0.151 40.693 40.800 0.074 0.000 1.057 152 D HN 0.253 nan 8.370 nan 0.000 0.509 153 F N 0.303 120.277 119.950 0.041 0.000 2.171 153 F HA -0.171 4.356 4.527 0.001 0.000 0.300 153 F C 2.170 177.955 175.800 -0.024 0.000 1.090 153 F CA 0.799 58.805 58.000 0.011 0.000 1.293 153 F CB -0.316 38.686 39.000 0.004 0.000 1.013 153 F HN 0.090 nan 8.300 nan 0.000 0.486 154 Q N 0.311 119.470 119.800 -1.067 0.000 2.079 154 Q HA -0.205 4.135 4.340 0.001 0.000 0.200 154 Q C 2.434 178.162 176.000 -0.453 0.000 0.974 154 Q CA 1.665 57.029 55.803 -0.732 0.000 0.840 154 Q CB -0.234 27.998 28.738 -0.843 0.000 0.898 154 Q HN 0.637 nan 8.270 nan 0.000 0.430 155 Q N -0.099 119.543 119.800 -0.264 0.000 2.096 155 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 155 Q C 2.188 178.062 176.000 -0.209 0.000 0.982 155 Q CA 1.319 57.044 55.803 -0.129 0.000 0.850 155 Q CB -0.113 28.652 28.738 0.044 0.000 0.901 155 Q HN 0.346 nan 8.270 nan 0.000 0.422 156 L N 0.562 121.692 121.223 -0.155 0.000 2.017 156 L HA -0.148 4.193 4.340 0.001 0.000 0.208 156 L C 2.167 178.950 176.870 -0.146 0.000 1.073 156 L CA 2.197 56.944 54.840 -0.155 0.000 0.745 156 L CB -0.824 41.229 42.059 -0.010 0.000 0.894 156 L HN 0.116 nan 8.230 nan 0.000 0.432 157 A N -0.721 122.035 122.820 -0.107 0.000 1.902 157 A HA -0.221 4.100 4.320 0.001 0.000 0.217 157 A C 2.293 179.800 177.584 -0.129 0.000 1.181 157 A CA 1.955 53.940 52.037 -0.088 0.000 0.623 157 A CB -1.043 17.923 19.000 -0.057 0.000 0.818 157 A HN 0.519 nan 8.150 nan 0.000 0.443 158 L N -0.297 120.806 121.223 -0.200 0.000 2.012 158 L HA -0.160 4.180 4.340 0.001 0.000 0.210 158 L C 2.126 178.911 176.870 -0.141 0.000 1.073 158 L CA 1.776 56.500 54.840 -0.194 0.000 0.748 158 L CB -0.239 41.658 42.059 -0.270 0.000 0.891 158 L HN 0.337 nan 8.230 nan 0.000 0.431 159 I N -0.590 119.857 120.570 -0.206 0.000 2.353 159 I HA -0.189 3.982 4.170 0.001 0.000 0.248 159 I C 2.673 178.733 176.117 -0.096 0.000 1.119 159 I CA 1.151 62.325 61.300 -0.209 0.000 1.417 159 I CB -1.286 36.409 38.000 -0.508 0.000 1.078 159 I HN 0.343 nan 8.210 nan 0.000 0.421 160 R N 0.850 121.290 120.500 -0.101 0.000 2.096 160 R HA -0.241 4.100 4.340 0.001 0.000 0.240 160 R C 2.271 178.576 176.300 0.008 0.000 1.139 160 R CA 1.716 57.800 56.100 -0.027 0.000 0.952 160 R CB -0.305 29.978 30.300 -0.028 0.000 0.854 160 R HN 0.148 nan 8.270 nan 0.000 0.436 161 K N 1.083 121.478 120.400 -0.009 0.000 2.057 161 K HA -0.098 4.223 4.320 0.001 0.000 0.207 161 K C 1.981 178.608 176.600 0.044 0.000 1.049 161 K CA 1.451 57.744 56.287 0.009 0.000 0.931 161 K CB -0.301 32.191 32.500 -0.012 0.000 0.714 161 K HN 0.069 nan 8.250 nan 0.000 0.440 162 M N -0.205 119.426 119.600 0.051 0.000 2.108 162 M HA -0.173 4.307 4.480 0.001 0.000 0.261 162 M C 1.651 178.085 176.300 0.223 0.000 1.066 162 M CA 1.672 57.044 55.300 0.120 0.000 1.107 162 M CB -0.026 32.636 32.600 0.103 0.000 1.356 162 M HN 0.056 nan 8.290 nan 0.000 0.406 163 V N 0.746 120.795 119.914 0.225 0.000 2.295 163 V HA -0.243 3.877 4.120 0.001 0.000 0.246 163 V C 2.688 178.909 176.094 0.212 0.000 1.049 163 V CA 1.896 64.388 62.300 0.320 0.000 1.024 163 V CB -1.303 30.644 31.823 0.206 0.000 0.648 163 V HN 0.655 nan 8.190 nan 0.000 0.447 164 A N -0.080 122.812 122.820 0.119 0.000 1.865 164 A HA -0.278 4.043 4.320 0.001 0.000 0.217 164 A C 2.007 179.627 177.584 0.061 0.000 1.191 164 A CA 2.242 54.323 52.037 0.074 0.000 0.623 164 A CB -0.718 18.310 19.000 0.046 0.000 0.826 164 A HN 0.539 nan 8.150 nan 0.000 0.444 165 D N -0.697 119.740 120.400 0.063 0.000 2.097 165 D HA -0.092 4.549 4.640 0.001 0.000 0.195 165 D C 1.707 178.021 176.300 0.023 0.000 0.989 165 D CA 1.156 55.180 54.000 0.040 0.000 0.827 165 D CB -0.229 40.597 40.800 0.043 0.000 0.966 165 D HN 0.260 nan 8.370 nan 0.000 0.456 166 M N -0.804 118.825 119.600 0.048 0.000 2.561 166 M HA 0.210 4.691 4.480 0.001 0.000 0.238 166 M C 1.132 177.323 176.300 -0.183 0.000 1.131 166 M CA 0.322 55.586 55.300 -0.060 0.000 1.046 166 M CB -0.195 32.386 32.600 -0.033 0.000 1.532 166 M HN 0.138 nan 8.290 nan 0.000 0.497 167 G N 0.837 109.598 108.800 -0.066 0.000 2.143 167 G HA2 -0.265 3.696 3.960 0.001 0.000 0.248 167 G HA3 -0.265 3.696 3.960 0.001 0.000 0.248 167 G C -0.053 174.798 174.900 -0.081 0.000 0.991 167 G CA -0.386 44.667 45.100 -0.078 0.000 0.689 167 G HN 0.426 nan 8.290 nan 0.000 0.522 168 F N 0.880 120.843 119.950 0.023 0.000 2.538 168 F HA 0.314 4.842 4.527 0.002 0.000 0.371 168 F C 1.097 176.873 175.800 -0.040 0.000 1.087 168 F CA 0.082 58.081 58.000 -0.002 0.000 1.250 168 F CB 0.795 39.801 39.000 0.009 0.000 1.110 168 F HN 0.027 nan 8.300 nan 0.000 0.570 169 D N 5.579 126.061 120.400 0.136 0.000 2.713 169 D HA 0.260 4.901 4.640 0.001 0.000 0.229 169 D C -0.597 175.706 176.300 0.004 0.000 1.136 169 D CA 0.192 54.222 54.000 0.051 0.000 1.010 169 D CB -0.485 40.331 40.800 0.027 0.000 1.084 169 D HN 0.286 nan 8.370 nan 0.000 0.495 170 I N 0.914 121.468 120.570 -0.027 0.000 2.498 170 I HA 0.215 4.386 4.170 0.001 0.000 0.290 170 I C 0.250 176.317 176.117 -0.083 0.000 1.032 170 I CA -1.073 60.145 61.300 -0.137 0.000 1.073 170 I CB 2.286 40.042 38.000 -0.407 0.000 1.251 170 I HN 0.006 nan 8.210 nan 0.000 0.426 171 E N 6.567 126.731 120.200 -0.060 0.000 2.257 171 E HA 0.216 4.567 4.350 0.001 0.000 0.278 171 E C -0.898 175.706 176.600 0.006 0.000 1.049 171 E CA -0.571 55.820 56.400 -0.016 0.000 0.876 171 E CB 0.798 30.494 29.700 -0.007 0.000 1.035 171 E HN 0.330 nan 8.360 nan 0.000 0.419 172 I N 5.809 126.407 120.570 0.046 0.000 2.312 172 I HA 0.125 4.296 4.170 0.001 0.000 0.291 172 I C -0.174 176.018 176.117 0.125 0.000 1.031 172 I CA -0.606 60.770 61.300 0.127 0.000 1.293 172 I CB 1.077 39.144 38.000 0.112 0.000 1.403 172 I HN 0.308 nan 8.210 nan 0.000 0.484 173 V N 6.202 126.208 119.914 0.153 0.000 2.348 173 V HA 0.449 4.569 4.120 0.001 0.000 0.270 173 V C 0.868 177.055 176.094 0.155 0.000 1.037 173 V CA -0.637 61.731 62.300 0.114 0.000 0.872 173 V CB 1.218 33.084 31.823 0.072 0.000 1.002 173 V HN 0.899 nan 8.190 nan 0.000 0.464 174 G N 4.246 113.121 108.800 0.124 0.000 2.338 174 G HA2 0.482 4.442 3.960 0.001 0.000 0.295 174 G HA3 0.482 4.442 3.960 0.001 0.000 0.295 174 G C -0.523 174.435 174.900 0.097 0.000 1.132 174 G CA -0.246 44.932 45.100 0.130 0.000 0.922 174 G HN 0.529 nan 8.290 nan 0.000 0.427 175 V N 5.751 125.722 119.914 0.096 0.000 2.383 175 V HA 0.237 4.358 4.120 0.001 0.000 0.275 175 V C -1.774 174.354 176.094 0.056 0.000 1.036 175 V CA -1.465 60.872 62.300 0.063 0.000 0.889 175 V CB 1.678 33.530 31.823 0.048 0.000 0.985 175 V HN 0.576 nan 8.190 nan 0.000 0.459 176 P HA 0.208 nan 4.420 nan 0.000 0.272 176 P C 0.049 177.362 177.300 0.023 0.000 1.223 176 P CA -0.338 62.783 63.100 0.037 0.000 0.784 176 P CB 0.497 32.213 31.700 0.027 0.000 0.923 177 I N 1.745 122.325 120.570 0.018 0.000 2.826 177 I HA -0.111 4.060 4.170 0.001 0.000 0.295 177 I C 1.090 177.190 176.117 -0.028 0.000 1.213 177 I CA 0.837 62.136 61.300 -0.002 0.000 1.436 177 I CB -0.157 37.839 38.000 -0.006 0.000 1.348 177 I HN 0.214 nan 8.210 nan 0.000 0.570 178 M N 7.049 126.634 119.600 -0.025 0.000 2.233 178 M HA 0.347 4.827 4.480 0.001 0.000 0.350 178 M C -0.030 176.231 176.300 -0.066 0.000 1.176 178 M CA 0.470 55.749 55.300 -0.036 0.000 1.150 178 M CB 0.641 33.231 32.600 -0.017 0.000 1.530 178 M HN 0.503 nan 8.290 nan 0.000 0.459 179 R N 0.840 121.290 120.500 -0.083 0.000 2.795 179 R HA 0.742 5.083 4.340 0.001 0.000 0.275 179 R C -0.773 175.479 176.300 -0.081 0.000 0.981 179 R CA -0.919 55.111 56.100 -0.117 0.000 0.917 179 R CB 1.841 32.011 30.300 -0.217 0.000 1.202 179 R HN 0.814 nan 8.270 nan 0.000 0.469 180 A N 1.295 124.073 122.820 -0.070 0.000 2.346 180 A HA 0.108 4.429 4.320 0.001 0.000 0.255 180 A C 0.634 178.190 177.584 -0.046 0.000 1.113 180 A CA 0.038 52.048 52.037 -0.044 0.000 0.798 180 A CB 0.281 19.265 19.000 -0.027 0.000 1.073 180 A HN 0.820 nan 8.150 nan 0.000 0.502 181 K N -0.366 120.020 120.400 -0.025 0.000 2.283 181 K HA -0.115 4.206 4.320 0.001 0.000 0.202 181 K C 0.560 177.155 176.600 -0.009 0.000 1.048 181 K CA 1.486 57.763 56.287 -0.017 0.000 0.948 181 K CB -0.030 32.466 32.500 -0.006 0.000 0.742 181 K HN 0.829 nan 8.250 nan 0.000 0.458 182 D N -1.468 118.929 120.400 -0.005 0.000 2.340 182 D HA 0.040 4.681 4.640 0.001 0.000 0.220 182 D C 1.074 177.384 176.300 0.016 0.000 1.039 182 D CA 0.706 54.716 54.000 0.016 0.000 0.866 182 D CB 0.443 41.259 40.800 0.026 0.000 0.913 182 D HN 0.211 nan 8.370 nan 0.000 0.523 183 G N -0.105 108.663 108.800 -0.053 0.000 2.232 183 G HA2 -0.251 3.710 3.960 0.001 0.000 0.226 183 G HA3 -0.251 3.710 3.960 0.001 0.000 0.226 183 G C -0.021 174.744 174.900 -0.224 0.000 0.996 183 G CA -0.034 44.960 45.100 -0.176 0.000 0.626 183 G HN 0.451 nan 8.290 nan 0.000 0.509 184 L N 2.419 123.599 121.223 -0.071 0.000 2.499 184 L HA 0.673 5.014 4.340 0.001 0.000 0.273 184 L C 1.060 177.882 176.870 -0.080 0.000 1.195 184 L CA 0.316 55.135 54.840 -0.036 0.000 0.882 184 L CB 0.458 42.527 42.059 0.016 0.000 1.133 184 L HN 1.008 nan 8.230 nan 0.000 0.483 185 A N 6.557 129.335 122.820 -0.070 0.000 2.524 185 A HA 0.266 4.587 4.320 0.001 0.000 0.250 185 A C 0.022 177.581 177.584 -0.042 0.000 1.078 185 A CA -0.317 51.678 52.037 -0.069 0.000 0.761 185 A CB -0.555 18.419 19.000 -0.044 0.000 1.012 185 A HN 0.775 nan 8.150 nan 0.000 0.500 186 L N 2.488 123.683 121.223 -0.046 0.000 2.453 186 L HA 0.393 4.733 4.340 0.001 0.000 0.272 186 L C 0.776 177.623 176.870 -0.038 0.000 1.182 186 L CA 0.290 55.109 54.840 -0.034 0.000 0.858 186 L CB 0.666 42.706 42.059 -0.031 0.000 1.120 186 L HN 0.738 nan 8.230 nan 0.000 0.474 187 S N -0.318 115.363 115.700 -0.031 0.000 2.558 187 S HA 0.172 4.643 4.470 0.001 0.000 0.277 187 S C 0.575 175.166 174.600 -0.014 0.000 1.143 187 S CA -0.121 58.056 58.200 -0.039 0.000 0.865 187 S CB 1.624 64.809 63.200 -0.026 0.000 1.102 187 S HN 0.725 nan 8.310 nan 0.000 0.454 188 S N 3.268 118.957 115.700 -0.019 0.000 2.419 188 S HA -0.144 4.327 4.470 0.001 0.000 0.235 188 S C 1.564 176.243 174.600 0.132 0.000 1.019 188 S CA 0.979 59.201 58.200 0.037 0.000 0.982 188 S CB -0.420 62.803 63.200 0.040 0.000 0.789 188 S HN 0.740 nan 8.310 nan 0.000 0.490 189 R N 1.561 122.134 120.500 0.122 0.000 2.115 189 R HA 0.075 4.416 4.340 0.001 0.000 0.230 189 R C 1.706 178.128 176.300 0.203 0.000 1.111 189 R CA 1.200 57.405 56.100 0.175 0.000 0.976 189 R CB -0.472 29.845 30.300 0.029 0.000 0.870 189 R HN 0.427 nan 8.270 nan 0.000 0.445 190 N N 0.358 119.118 118.700 0.101 0.000 2.364 190 N HA -0.103 4.638 4.740 0.001 0.000 0.183 190 N C 1.688 177.227 175.510 0.048 0.000 1.022 190 N CA 1.304 54.396 53.050 0.069 0.000 0.883 190 N CB -0.464 38.041 38.487 0.030 0.000 0.965 190 N HN 0.344 nan 8.380 nan 0.000 0.438 191 G N -0.889 107.922 108.800 0.018 0.000 2.470 191 G HA2 -0.223 3.738 3.960 0.001 0.000 0.220 191 G HA3 -0.223 3.738 3.960 0.001 0.000 0.220 191 G C 0.809 175.524 174.900 -0.308 0.000 1.121 191 G CA 0.388 45.392 45.100 -0.161 0.000 0.766 191 G HN 0.375 nan 8.290 nan 0.000 0.553 192 Y N -0.018 120.289 120.300 0.012 0.000 2.466 192 Y HA 0.400 4.951 4.550 0.001 0.000 0.272 192 Y C 1.037 176.953 175.900 0.026 0.000 1.169 192 Y CA -0.464 57.650 58.100 0.023 0.000 1.285 192 Y CB 0.160 38.643 38.460 0.037 0.000 1.078 192 Y HN -0.032 nan 8.280 nan 0.000 0.523 193 L N 0.889 122.177 121.223 0.107 0.000 2.326 193 L HA 0.254 4.595 4.340 0.001 0.000 0.278 193 L C 0.932 177.817 176.870 0.026 0.000 1.092 193 L CA -0.718 54.163 54.840 0.068 0.000 0.810 193 L CB 0.891 42.978 42.059 0.047 0.000 1.153 193 L HN 0.119 nan 8.230 nan 0.000 0.439 194 T N -0.542 114.024 114.554 0.020 0.000 2.726 194 T HA 0.234 4.585 4.350 0.001 0.000 0.294 194 T C 1.264 175.961 174.700 -0.005 0.000 1.013 194 T CA -0.089 62.013 62.100 0.003 0.000 0.996 194 T CB 1.078 69.948 68.868 0.003 0.000 1.016 194 T HN 0.644 nan 8.240 nan 0.000 0.529 195 A N 0.102 122.917 122.820 -0.009 0.000 1.933 195 A HA -0.037 4.284 4.320 0.001 0.000 0.218 195 A C 2.309 179.886 177.584 -0.011 0.000 1.175 195 A CA 1.322 53.353 52.037 -0.009 0.000 0.628 195 A CB -0.959 18.035 19.000 -0.009 0.000 0.814 195 A HN 0.819 nan 8.150 nan 0.000 0.444 196 E N 0.012 120.203 120.200 -0.014 0.000 2.150 196 E HA -0.137 4.214 4.350 0.001 0.000 0.193 196 E C 2.165 178.744 176.600 -0.035 0.000 0.985 196 E CA 1.187 57.575 56.400 -0.021 0.000 0.814 196 E CB -0.338 29.350 29.700 -0.021 0.000 0.752 196 E HN 0.766 nan 8.360 nan 0.000 0.466 197 Q N -0.367 119.410 119.800 -0.037 0.000 2.119 197 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 197 Q C 2.142 178.115 176.000 -0.046 0.000 0.972 197 Q CA 1.348 57.114 55.803 -0.062 0.000 0.847 197 Q CB -0.086 28.627 28.738 -0.042 0.000 0.903 197 Q HN -0.042 nan 8.270 nan 0.000 0.433 198 R N 1.482 121.973 120.500 -0.015 0.000 2.120 198 R HA -0.130 4.211 4.340 0.001 0.000 0.234 198 R C 1.783 178.087 176.300 0.006 0.000 1.123 198 R CA 1.592 57.693 56.100 0.002 0.000 0.975 198 R CB -0.111 30.191 30.300 0.004 0.000 0.866 198 R HN 0.056 nan 8.270 nan 0.000 0.446 199 K N -0.291 120.107 120.400 -0.004 0.000 2.148 199 K HA -0.020 4.300 4.320 0.001 0.000 0.204 199 K C 1.766 178.372 176.600 0.009 0.000 1.050 199 K CA 1.348 57.638 56.287 0.005 0.000 0.942 199 K CB -0.022 32.477 32.500 -0.002 0.000 0.724 199 K HN 0.246 nan 8.250 nan 0.000 0.446 200 I N 0.543 121.097 120.570 -0.027 0.000 2.500 200 I HA -0.137 4.034 4.170 0.001 0.000 0.252 200 I C 2.279 178.422 176.117 0.043 0.000 1.142 200 I CA 0.614 61.886 61.300 -0.047 0.000 1.451 200 I CB -0.184 37.696 38.000 -0.200 0.000 1.093 200 I HN 0.163 nan 8.210 nan 0.000 0.430 201 A N 1.736 124.587 122.820 0.051 0.000 1.948 201 A HA -0.148 4.173 4.320 0.001 0.000 0.220 201 A C -0.185 177.583 177.584 0.306 0.000 1.177 201 A CA 1.706 53.877 52.037 0.224 0.000 0.636 201 A CB -1.912 17.164 19.000 0.127 0.000 0.815 201 A HN 0.278 nan 8.150 nan 0.000 0.449 202 P HA -0.050 nan 4.420 nan 0.000 0.228 202 P C 1.470 178.892 177.300 0.204 0.000 1.151 202 P CA 1.327 64.533 63.100 0.176 0.000 0.770 202 P CB -0.346 31.428 31.700 0.122 0.000 0.786 203 G N 0.016 108.980 108.800 0.272 0.000 2.448 203 G HA2 -0.238 3.723 3.960 0.001 0.000 0.219 203 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 203 G C 1.356 176.270 174.900 0.023 0.000 1.127 203 G CA 0.280 45.511 45.100 0.218 0.000 0.766 203 G HN 0.238 nan 8.290 nan 0.000 0.552 204 L N -0.340 120.853 121.223 -0.049 0.000 2.017 204 L HA -0.004 4.336 4.340 0.001 0.000 0.208 204 L C 2.444 179.271 176.870 -0.072 0.000 1.073 204 L CA 1.673 56.346 54.840 -0.278 0.000 0.745 204 L CB -0.884 41.024 42.059 -0.251 0.000 0.894 204 L HN 0.300 nan 8.230 nan 0.000 0.432 205 Y N 0.426 120.685 120.300 -0.069 0.000 2.274 205 Y HA -0.210 4.341 4.550 0.002 0.000 0.290 205 Y C 2.353 178.227 175.900 -0.044 0.000 1.145 205 Y CA 1.763 59.833 58.100 -0.049 0.000 1.203 205 Y CB -0.176 38.272 38.460 -0.019 0.000 0.984 205 Y HN 0.242 nan 8.280 nan 0.000 0.533 206 K N -0.881 119.485 120.400 -0.057 0.000 2.026 206 K HA -0.132 4.189 4.320 0.001 0.000 0.208 206 K C 2.022 178.515 176.600 -0.178 0.000 1.048 206 K CA 1.638 57.847 56.287 -0.131 0.000 0.929 206 K CB -0.467 32.023 32.500 -0.017 0.000 0.713 206 K HN 0.171 nan 8.250 nan 0.000 0.439 207 V N 1.861 121.686 119.914 -0.147 0.000 2.295 207 V HA -0.236 3.885 4.120 0.001 0.000 0.246 207 V C 2.249 178.236 176.094 -0.178 0.000 1.049 207 V CA 1.394 63.605 62.300 -0.149 0.000 1.024 207 V CB -0.421 31.308 31.823 -0.156 0.000 0.648 207 V HN 0.246 nan 8.190 nan 0.000 0.447 208 L N 0.403 121.502 121.223 -0.207 0.000 2.043 208 L HA -0.193 4.148 4.340 0.001 0.000 0.212 208 L C 2.476 179.186 176.870 -0.267 0.000 1.075 208 L CA 2.400 57.115 54.840 -0.209 0.000 0.752 208 L CB -0.650 41.311 42.059 -0.164 0.000 0.891 208 L HN 0.321 nan 8.230 nan 0.000 0.432 209 S N -1.458 113.988 115.700 -0.424 0.000 2.402 209 S HA -0.166 4.305 4.470 0.001 0.000 0.229 209 S C 2.082 176.553 174.600 -0.214 0.000 1.021 209 S CA 1.179 59.144 58.200 -0.391 0.000 0.974 209 S CB -0.403 62.463 63.200 -0.556 0.000 0.800 209 S HN 0.674 nan 8.310 nan 0.000 0.484 210 S N 1.775 117.366 115.700 -0.182 0.000 2.356 210 S HA -0.050 4.421 4.470 0.001 0.000 0.223 210 S C 1.815 176.356 174.600 -0.099 0.000 1.032 210 S CA 0.954 59.084 58.200 -0.117 0.000 1.005 210 S CB -0.504 62.638 63.200 -0.096 0.000 0.867 210 S HN 0.479 nan 8.310 nan 0.000 0.449 211 I N 1.893 122.399 120.570 -0.108 0.000 2.208 211 I HA -0.196 3.975 4.170 0.001 0.000 0.245 211 I C 2.886 178.955 176.117 -0.081 0.000 1.097 211 I CA 1.276 62.524 61.300 -0.088 0.000 1.363 211 I CB -0.575 37.370 38.000 -0.092 0.000 1.051 211 I HN 0.426 nan 8.210 nan 0.000 0.413 212 A N 0.328 123.091 122.820 -0.096 0.000 1.933 212 A HA -0.224 4.097 4.320 0.001 0.000 0.218 212 A C 1.960 179.507 177.584 -0.061 0.000 1.175 212 A CA 1.953 53.944 52.037 -0.077 0.000 0.628 212 A CB -0.550 18.400 19.000 -0.084 0.000 0.814 212 A HN 0.335 nan 8.150 nan 0.000 0.444 213 D N 0.005 120.364 120.400 -0.068 0.000 2.104 213 D HA -0.139 4.502 4.640 0.001 0.000 0.194 213 D C 1.947 178.222 176.300 -0.041 0.000 0.994 213 D CA 1.451 55.420 54.000 -0.052 0.000 0.830 213 D CB -0.273 40.494 40.800 -0.055 0.000 0.959 213 D HN 0.488 nan 8.370 nan 0.000 0.452 214 K N 0.206 120.580 120.400 -0.044 0.000 2.032 214 K HA -0.101 4.219 4.320 0.001 0.000 0.209 214 K C 2.377 178.958 176.600 -0.032 0.000 1.048 214 K CA 0.724 56.989 56.287 -0.036 0.000 0.927 214 K CB -0.253 32.224 32.500 -0.038 0.000 0.712 214 K HN 0.162 nan 8.250 nan 0.000 0.441 215 L N 0.744 121.945 121.223 -0.037 0.000 2.046 215 L HA -0.209 4.131 4.340 0.001 0.000 0.208 215 L C 2.667 179.521 176.870 -0.026 0.000 1.077 215 L CA 1.215 56.036 54.840 -0.032 0.000 0.747 215 L CB -0.312 41.725 42.059 -0.036 0.000 0.896 215 L HN 0.251 nan 8.230 nan 0.000 0.432 216 Q N -0.293 119.491 119.800 -0.027 0.000 2.364 216 Q HA -0.117 4.224 4.340 0.001 0.000 0.209 216 Q C 1.733 177.722 176.000 -0.018 0.000 0.977 216 Q CA 1.233 57.023 55.803 -0.021 0.000 0.885 216 Q CB 0.066 28.791 28.738 -0.021 0.000 0.941 216 Q HN 0.507 nan 8.270 nan 0.000 0.464 217 A N -1.361 121.447 122.820 -0.020 0.000 2.345 217 A HA 0.436 4.756 4.320 0.001 0.000 0.225 217 A C 1.259 178.834 177.584 -0.015 0.000 1.243 217 A CA 0.529 52.556 52.037 -0.016 0.000 0.875 217 A CB -0.050 18.940 19.000 -0.018 0.000 0.929 217 A HN 0.459 nan 8.150 nan 0.000 0.502 218 G N -0.463 108.328 108.800 -0.015 0.000 2.175 218 G HA2 -0.218 3.743 3.960 0.001 0.000 0.244 218 G HA3 -0.218 3.743 3.960 0.001 0.000 0.244 218 G C -0.133 174.758 174.900 -0.015 0.000 0.982 218 G CA 0.094 45.186 45.100 -0.013 0.000 0.641 218 G HN 0.603 nan 8.290 nan 0.000 0.527 219 E N 0.309 120.499 120.200 -0.017 0.000 2.465 219 E HA 0.290 4.641 4.350 0.001 0.000 0.260 219 E C 0.847 177.436 176.600 -0.018 0.000 0.980 219 E CA 0.024 56.413 56.400 -0.018 0.000 0.927 219 E CB 0.491 30.178 29.700 -0.021 0.000 0.934 219 E HN 0.149 nan 8.360 nan 0.000 0.459 220 R N 1.830 122.321 120.500 -0.015 0.000 2.549 220 R HA 0.051 4.392 4.340 0.001 0.000 0.344 220 R C -0.408 175.883 176.300 -0.014 0.000 0.979 220 R CA -0.145 55.946 56.100 -0.015 0.000 1.140 220 R CB 0.208 30.501 30.300 -0.012 0.000 1.377 220 R HN 0.407 nan 8.270 nan 0.000 0.541 221 D N 1.820 122.211 120.400 -0.014 0.000 2.558 221 D HA 0.082 4.723 4.640 0.001 0.000 0.221 221 D C 1.391 177.681 176.300 -0.017 0.000 1.143 221 D CA -0.010 53.982 54.000 -0.013 0.000 1.010 221 D CB 0.143 40.935 40.800 -0.012 0.000 1.068 221 D HN 0.048 nan 8.370 nan 0.000 0.511 222 L N 1.320 122.533 121.223 -0.018 0.000 2.079 222 L HA -0.166 4.174 4.340 0.001 0.000 0.210 222 L C 2.341 179.199 176.870 -0.020 0.000 1.081 222 L CA 1.791 56.618 54.840 -0.021 0.000 0.752 222 L CB -1.007 41.039 42.059 -0.021 0.000 0.896 222 L HN 0.348 nan 8.230 nan 0.000 0.433 223 D N 0.165 120.556 120.400 -0.015 0.000 2.117 223 D HA -0.249 4.392 4.640 0.001 0.000 0.197 223 D C 2.045 178.337 176.300 -0.013 0.000 0.987 223 D CA 1.476 55.469 54.000 -0.013 0.000 0.829 223 D CB -0.291 40.504 40.800 -0.009 0.000 0.961 223 D HN 0.417 nan 8.370 nan 0.000 0.460 224 E N -0.030 120.162 120.200 -0.013 0.000 2.072 224 E HA -0.006 4.345 4.350 0.001 0.000 0.190 224 E C 2.026 178.616 176.600 -0.018 0.000 0.982 224 E CA 0.511 56.903 56.400 -0.013 0.000 0.803 224 E CB -0.325 29.368 29.700 -0.012 0.000 0.755 224 E HN 0.647 nan 8.360 nan 0.000 0.453 225 I N 0.298 120.855 120.570 -0.022 0.000 2.208 225 I HA -0.290 3.881 4.170 0.001 0.000 0.245 225 I C 2.217 178.314 176.117 -0.033 0.000 1.097 225 I CA 1.204 62.486 61.300 -0.029 0.000 1.363 225 I CB -0.278 37.703 38.000 -0.033 0.000 1.051 225 I HN 0.172 nan 8.210 nan 0.000 0.413 226 I N -0.068 120.484 120.570 -0.030 0.000 2.353 226 I HA -0.204 3.967 4.170 0.001 0.000 0.248 226 I C 2.471 178.574 176.117 -0.023 0.000 1.119 226 I CA 1.197 62.478 61.300 -0.031 0.000 1.417 226 I CB -0.464 37.520 38.000 -0.028 0.000 1.078 226 I HN 0.217 nan 8.210 nan 0.000 0.421 227 T N 1.250 115.795 114.554 -0.017 0.000 2.746 227 T HA -0.115 4.236 4.350 0.001 0.000 0.267 227 T C 1.921 176.615 174.700 -0.011 0.000 1.039 227 T CA 1.385 63.478 62.100 -0.010 0.000 1.142 227 T CB -0.229 68.635 68.868 -0.007 0.000 0.866 227 T HN 0.227 nan 8.240 nan 0.000 0.444 228 I N 1.277 121.837 120.570 -0.015 0.000 2.315 228 I HA -0.145 4.025 4.170 0.001 0.000 0.248 228 I C 2.857 178.962 176.117 -0.021 0.000 1.117 228 I CA 0.901 62.192 61.300 -0.015 0.000 1.404 228 I CB -0.428 37.562 38.000 -0.018 0.000 1.071 228 I HN 0.186 nan 8.210 nan 0.000 0.419 229 A N 0.925 123.725 122.820 -0.032 0.000 1.883 229 A HA -0.157 4.164 4.320 0.001 0.000 0.217 229 A C 2.457 180.015 177.584 -0.043 0.000 1.186 229 A CA 1.997 54.005 52.037 -0.048 0.000 0.624 229 A CB -1.505 17.458 19.000 -0.063 0.000 0.822 229 A HN 0.449 nan 8.150 nan 0.000 0.444 230 G N -0.983 107.800 108.800 -0.028 0.000 2.446 230 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 230 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 230 G C 1.616 176.523 174.900 0.011 0.000 1.168 230 G CA 1.071 46.166 45.100 -0.009 0.000 0.771 230 G HN 0.639 nan 8.290 nan 0.000 0.551 231 Q N 0.104 119.910 119.800 0.010 0.000 2.061 231 Q HA -0.130 4.211 4.340 0.001 0.000 0.204 231 Q C 2.570 178.587 176.000 0.028 0.000 0.984 231 Q CA 1.636 57.451 55.803 0.020 0.000 0.846 231 Q CB -0.172 28.573 28.738 0.012 0.000 0.902 231 Q HN 0.637 nan 8.270 nan 0.000 0.421 232 E N 0.543 120.751 120.200 0.014 0.000 2.085 232 E HA -0.193 4.158 4.350 0.001 0.000 0.194 232 E C 2.086 178.717 176.600 0.052 0.000 0.994 232 E CA 0.950 57.363 56.400 0.022 0.000 0.801 232 E CB -0.159 29.539 29.700 -0.004 0.000 0.743 232 E HN 0.312 nan 8.360 nan 0.000 0.453 233 L N 1.189 122.427 121.223 0.025 0.000 2.017 233 L HA -0.199 4.142 4.340 0.001 0.000 0.208 233 L C 2.156 179.165 176.870 0.232 0.000 1.073 233 L CA 0.882 55.759 54.840 0.062 0.000 0.745 233 L CB -0.447 41.555 42.059 -0.096 0.000 0.894 233 L HN 0.135 nan 8.230 nan 0.000 0.432 234 N N -0.401 118.383 118.700 0.140 0.000 2.166 234 N HA -0.192 4.549 4.740 0.001 0.000 0.186 234 N C 1.902 177.482 175.510 0.117 0.000 1.019 234 N CA 1.525 54.658 53.050 0.139 0.000 0.856 234 N CB -0.315 38.224 38.487 0.088 0.000 0.993 234 N HN 0.366 nan 8.380 nan 0.000 0.426 235 E N 1.175 121.431 120.200 0.094 0.000 2.204 235 E HA -0.075 4.276 4.350 0.001 0.000 0.194 235 E C 1.568 178.220 176.600 0.088 0.000 0.989 235 E CA 0.960 57.403 56.400 0.072 0.000 0.824 235 E CB -0.320 29.411 29.700 0.052 0.000 0.756 235 E HN 0.448 nan 8.360 nan 0.000 0.477 236 K N -0.857 119.631 120.400 0.147 0.000 2.288 236 K HA 0.124 4.445 4.320 0.001 0.000 0.201 236 K C 1.628 178.274 176.600 0.076 0.000 1.048 236 K CA 0.791 57.175 56.287 0.162 0.000 0.956 236 K CB 0.066 32.761 32.500 0.325 0.000 0.746 236 K HN 0.485 nan 8.250 nan 0.000 0.461 237 G N -0.213 108.632 108.800 0.076 0.000 2.260 237 G HA2 -0.174 3.786 3.960 0.001 0.000 0.179 237 G HA3 -0.174 3.786 3.960 0.001 0.000 0.179 237 G C 0.022 174.864 174.900 -0.096 0.000 1.002 237 G CA -0.674 44.394 45.100 -0.053 0.000 0.677 237 G HN 0.077 nan 8.290 nan 0.000 0.486 238 F N 0.851 120.834 119.950 0.055 0.000 2.390 238 F HA 0.756 5.283 4.527 0.001 0.000 0.307 238 F C 1.213 177.065 175.800 0.087 0.000 1.227 238 F CA -0.358 57.690 58.000 0.078 0.000 1.179 238 F CB 0.577 39.618 39.000 0.068 0.000 1.280 238 F HN -0.218 nan 8.300 nan 0.000 0.548 239 R N 1.282 121.994 120.500 0.353 0.000 2.352 239 R HA 0.466 4.807 4.340 0.001 0.000 0.304 239 R C -0.810 175.660 176.300 0.285 0.000 1.104 239 R CA -0.741 55.514 56.100 0.257 0.000 0.991 239 R CB 1.132 31.552 30.300 0.199 0.000 1.140 239 R HN 0.729 nan 8.270 nan 0.000 0.540 240 A N 1.791 124.725 122.820 0.190 0.000 2.561 240 A HA -0.045 4.275 4.320 0.001 0.000 0.234 240 A C 0.737 178.412 177.584 0.151 0.000 1.055 240 A CA 0.520 52.629 52.037 0.120 0.000 0.756 240 A CB 0.224 19.256 19.000 0.054 0.000 0.986 240 A HN 0.752 nan 8.150 nan 0.000 0.505 241 D N -0.788 119.685 120.400 0.122 0.000 2.526 241 D HA 0.165 4.806 4.640 0.001 0.000 0.293 241 D C -0.703 175.643 176.300 0.077 0.000 1.081 241 D CA 0.627 54.721 54.000 0.156 0.000 0.924 241 D CB 0.564 41.490 40.800 0.210 0.000 1.498 241 D HN 0.576 nan 8.370 nan 0.000 0.497 242 D N -0.385 120.030 120.400 0.025 0.000 2.878 242 D HA 0.341 4.982 4.640 0.001 0.000 0.211 242 D C -1.625 174.660 176.300 -0.026 0.000 1.271 242 D CA -0.369 53.634 54.000 0.006 0.000 0.845 242 D CB 1.200 42.006 40.800 0.011 0.000 1.679 242 D HN 0.067 nan 8.370 nan 0.000 0.536 243 I N 2.792 123.346 120.570 -0.028 0.000 2.569 243 I HA 0.400 4.570 4.170 0.001 0.000 0.290 243 I C -0.634 175.454 176.117 -0.047 0.000 1.088 243 I CA -0.567 60.703 61.300 -0.050 0.000 1.047 243 I CB 2.027 39.995 38.000 -0.053 0.000 1.237 243 I HN 0.228 nan 8.210 nan 0.000 0.421 244 Q N 6.366 126.126 119.800 -0.067 0.000 2.345 244 Q HA 0.661 5.002 4.340 0.001 0.000 0.275 244 Q C -1.400 174.547 176.000 -0.088 0.000 1.063 244 Q CA -0.791 54.973 55.803 -0.064 0.000 0.819 244 Q CB 3.741 32.444 28.738 -0.058 0.000 1.356 244 Q HN 0.538 nan 8.270 nan 0.000 0.418 245 I N 1.986 122.514 120.570 -0.069 0.000 2.466 245 I HA 0.558 4.728 4.170 0.001 0.000 0.289 245 I C -0.503 175.580 176.117 -0.056 0.000 1.026 245 I CA -0.760 60.496 61.300 -0.073 0.000 1.078 245 I CB 1.426 39.392 38.000 -0.058 0.000 1.249 245 I HN 0.333 nan 8.210 nan 0.000 0.429 246 R N 2.916 123.379 120.500 -0.062 0.000 2.799 246 R HA 0.321 4.662 4.340 0.001 0.000 0.270 246 R C -1.164 175.122 176.300 -0.024 0.000 1.010 246 R CA -0.972 55.108 56.100 -0.033 0.000 0.916 246 R CB 1.652 31.942 30.300 -0.016 0.000 1.228 246 R HN 0.578 nan 8.270 nan 0.000 0.469 247 D N 0.881 121.277 120.400 -0.008 0.000 2.458 247 D HA 0.055 4.695 4.640 0.001 0.000 0.243 247 D C 0.590 176.896 176.300 0.009 0.000 1.146 247 D CA 0.281 54.280 54.000 -0.002 0.000 0.877 247 D CB 1.309 42.109 40.800 0.002 0.000 1.176 247 D HN 0.549 nan 8.370 nan 0.000 0.461 248 A N 4.155 126.980 122.820 0.008 0.000 2.119 248 A HA -0.096 4.225 4.320 0.001 0.000 0.216 248 A C 1.526 179.130 177.584 0.032 0.000 1.152 248 A CA 0.834 52.886 52.037 0.025 0.000 0.708 248 A CB 0.217 19.227 19.000 0.017 0.000 0.805 248 A HN 0.602 nan 8.150 nan 0.000 0.460 249 D N -1.204 119.206 120.400 0.017 0.000 2.324 249 D HA -0.033 4.608 4.640 0.001 0.000 0.212 249 D C 1.847 178.147 176.300 -0.000 0.000 0.984 249 D CA 1.821 55.826 54.000 0.009 0.000 0.885 249 D CB 0.080 40.884 40.800 0.006 0.000 0.996 249 D HN 0.593 nan 8.370 nan 0.000 0.505 250 T N -2.049 112.507 114.554 0.003 0.000 2.971 250 T HA 0.202 4.553 4.350 0.001 0.000 0.252 250 T C 1.401 176.100 174.700 -0.001 0.000 1.022 250 T CA -0.122 61.976 62.100 -0.004 0.000 0.980 250 T CB 0.579 69.446 68.868 -0.002 0.000 1.044 250 T HN 0.104 nan 8.240 nan 0.000 0.501 251 L N -0.306 120.928 121.223 0.018 0.000 4.759 251 L HA -0.144 4.197 4.340 0.001 0.000 0.419 251 L C 0.175 177.062 176.870 0.030 0.000 1.093 251 L CA 0.110 54.975 54.840 0.042 0.000 1.037 251 L CB -2.062 40.023 42.059 0.042 0.000 2.095 251 L HN 0.391 nan 8.230 nan 0.000 0.739 252 L N -0.171 121.061 121.223 0.015 0.000 2.469 252 L HA 0.239 4.580 4.340 0.001 0.000 0.253 252 L C 1.174 178.048 176.870 0.006 0.000 1.143 252 L CA -0.279 54.567 54.840 0.010 0.000 0.804 252 L CB 0.539 42.601 42.059 0.005 0.000 1.214 252 L HN -0.085 nan 8.230 nan 0.000 0.476 253 E N 0.005 120.208 120.200 0.004 0.000 2.442 253 E HA 0.046 4.397 4.350 0.001 0.000 0.262 253 E C -0.278 176.320 176.600 -0.004 0.000 1.004 253 E CA -0.505 55.894 56.400 -0.001 0.000 0.928 253 E CB 0.896 30.595 29.700 -0.001 0.000 0.937 253 E HN 0.301 nan 8.360 nan 0.000 0.446 254 V N 3.234 123.143 119.914 -0.008 0.000 2.617 254 V HA 0.198 4.319 4.120 0.001 0.000 0.304 254 V C 0.841 176.930 176.094 -0.007 0.000 1.040 254 V CA 0.893 63.187 62.300 -0.010 0.000 1.149 254 V CB 0.177 31.991 31.823 -0.015 0.000 0.914 254 V HN 0.940 nan 8.190 nan 0.000 0.487 255 S N 2.862 118.559 115.700 -0.005 0.000 2.911 255 S HA 0.665 5.136 4.470 0.001 0.000 0.319 255 S C 1.024 175.622 174.600 -0.004 0.000 1.154 255 S CA 0.028 58.226 58.200 -0.004 0.000 0.857 255 S CB 1.530 64.729 63.200 -0.003 0.000 1.279 255 S HN 0.765 nan 8.310 nan 0.000 0.593 256 E N -0.012 120.186 120.200 -0.004 0.000 2.409 256 E HA 0.015 4.366 4.350 0.001 0.000 0.198 256 E C 1.742 178.340 176.600 -0.003 0.000 1.024 256 E CA 1.597 57.995 56.400 -0.003 0.000 0.861 256 E CB -1.415 nan 29.700 nan 0.000 0.788 256 E HN 0.836 nan 8.360 nan 0.000 0.521 257 T N -2.566 111.987 114.554 -0.002 0.000 3.037 257 T HA 0.160 4.511 4.350 0.001 0.000 0.251 257 T C 1.271 175.970 174.700 -0.001 0.000 1.079 257 T CA 0.423 62.523 62.100 -0.001 0.000 1.067 257 T CB 0.050 68.918 68.868 -0.000 0.000 0.948 257 T HN 0.192 nan 8.240 nan 0.000 0.496 258 S N 1.639 117.337 115.700 -0.003 0.000 2.549 258 S HA 0.475 4.946 4.470 0.001 0.000 0.286 258 S C 1.274 175.873 174.600 -0.003 0.000 1.314 258 S CA 0.129 58.328 58.200 -0.003 0.000 1.062 258 S CB 1.008 64.205 63.200 -0.005 0.000 0.865 258 S HN 0.753 nan 8.310 nan 0.000 0.498 259 K N 2.702 123.101 120.400 -0.002 0.000 2.391 259 K HA 0.286 4.607 4.320 0.001 0.000 0.197 259 K C 0.515 177.114 176.600 -0.002 0.000 1.087 259 K CA 0.272 56.558 56.287 -0.001 0.000 1.012 259 K CB 0.256 32.756 32.500 0.001 0.000 0.925 259 K HN 0.704 nan 8.250 nan 0.000 0.547 260 R N -0.826 119.673 120.500 -0.002 0.000 2.651 260 R HA 0.738 5.078 4.340 0.001 0.000 0.278 260 R C -1.227 175.069 176.300 -0.008 0.000 1.010 260 R CA -0.513 55.585 56.100 -0.003 0.000 0.896 260 R CB 2.337 32.639 30.300 0.004 0.000 1.211 260 R HN 0.263 nan 8.270 nan 0.000 0.456 261 A N 1.487 124.297 122.820 -0.016 0.000 2.356 261 A HA 0.726 5.046 4.320 0.001 0.000 0.323 261 A C -1.199 176.361 177.584 -0.041 0.000 1.119 261 A CA -0.775 51.245 52.037 -0.028 0.000 0.790 261 A CB 2.054 21.034 19.000 -0.034 0.000 1.273 261 A HN 0.404 nan 8.150 nan 0.000 0.452 262 V N 2.585 122.461 119.914 -0.065 0.000 2.495 262 V HA 0.670 4.790 4.120 0.001 0.000 0.298 262 V C -1.106 174.893 176.094 -0.158 0.000 1.031 262 V CA -0.584 61.647 62.300 -0.114 0.000 0.871 262 V CB 1.177 32.908 31.823 -0.153 0.000 0.988 262 V HN 0.666 nan 8.190 nan 0.000 0.432 263 I N 7.295 127.770 120.570 -0.159 0.000 2.378 263 I HA 0.508 4.679 4.170 0.001 0.000 0.291 263 I C -0.663 175.333 176.117 -0.203 0.000 0.992 263 I CA -0.339 60.866 61.300 -0.158 0.000 1.154 263 I CB 1.677 39.609 38.000 -0.113 0.000 1.315 263 I HN 0.399 nan 8.210 nan 0.000 0.448 264 L N 7.098 128.190 121.223 -0.218 0.000 2.333 264 L HA 0.822 5.163 4.340 0.001 0.000 0.280 264 L C -0.526 176.263 176.870 -0.135 0.000 1.004 264 L CA -1.045 53.665 54.840 -0.217 0.000 0.820 264 L CB 1.638 43.517 42.059 -0.301 0.000 1.247 264 L HN 0.403 nan 8.230 nan 0.000 0.416 265 V N -0.088 119.760 119.914 -0.111 0.000 2.735 265 V HA 1.022 5.143 4.120 0.001 0.000 0.310 265 V C -0.381 175.656 176.094 -0.094 0.000 1.061 265 V CA -0.610 61.630 62.300 -0.101 0.000 0.913 265 V CB 1.644 33.396 31.823 -0.118 0.000 1.005 265 V HN 0.885 nan 8.190 nan 0.000 0.428 266 A N 2.973 125.738 122.820 -0.092 0.000 2.393 266 A HA 1.070 5.390 4.320 0.001 0.000 0.306 266 A C -0.233 177.291 177.584 -0.099 0.000 1.050 266 A CA -0.172 51.798 52.037 -0.112 0.000 0.724 266 A CB 1.732 20.662 19.000 -0.117 0.000 1.248 266 A HN 2.558 nan 8.150 nan 0.000 0.424 267 A N 1.089 123.842 122.820 -0.110 0.000 2.517 267 A HA 0.639 4.959 4.320 0.001 0.000 0.297 267 A C -1.584 176.052 177.584 0.087 0.000 1.050 267 A CA -0.480 51.573 52.037 0.027 0.000 0.694 267 A CB 0.552 19.548 19.000 -0.008 0.000 1.277 267 A HN 0.870 nan 8.150 nan 0.000 0.400 268 W N 1.075 122.470 121.300 0.159 0.000 2.218 268 W HA 0.557 5.218 4.660 0.002 0.000 0.326 268 W C -0.144 176.478 176.519 0.172 0.000 1.276 268 W CA 0.159 57.584 57.345 0.133 0.000 1.210 268 W CB 1.302 30.806 29.460 0.073 0.000 1.143 268 W HN 0.499 nan 8.180 nan 0.000 0.563 269 L N 4.314 125.738 121.223 0.335 0.000 2.504 269 L HA 0.655 4.995 4.340 0.001 0.000 0.265 269 L C 0.465 177.424 176.870 0.149 0.000 0.975 269 L CA 0.519 55.429 54.840 0.117 0.000 0.864 269 L CB 0.772 42.796 42.059 -0.057 0.000 1.212 269 L HN 0.770 nan 8.230 nan 0.000 0.416 270 G N 3.954 112.827 108.800 0.122 0.000 2.556 270 G HA2 -0.311 3.650 3.960 0.001 0.000 0.283 270 G HA3 -0.311 3.650 3.960 0.001 0.000 0.283 270 G C 0.338 175.363 174.900 0.209 0.000 1.177 270 G CA 0.446 45.617 45.100 0.119 0.000 0.978 270 G HN 0.573 nan 8.290 nan 0.000 0.554 271 D N 2.120 122.646 120.400 0.211 0.000 2.342 271 D HA 0.478 5.119 4.640 0.001 0.000 0.221 271 D C 1.037 177.522 176.300 0.308 0.000 1.101 271 D CA 0.902 55.062 54.000 0.267 0.000 0.837 271 D CB 0.195 41.104 40.800 0.181 0.000 0.938 271 D HN 0.800 nan 8.370 nan 0.000 0.508 272 A N 0.839 123.815 122.820 0.260 0.000 2.290 272 A HA 0.471 4.792 4.320 0.001 0.000 0.310 272 A C 0.233 177.746 177.584 -0.117 0.000 1.202 272 A CA -0.577 51.509 52.037 0.082 0.000 0.837 272 A CB 0.832 19.892 19.000 0.099 0.000 1.139 272 A HN -0.016 nan 8.150 nan 0.000 0.509 273 R N 3.666 123.834 120.500 -0.554 0.000 2.369 273 R HA 0.424 4.765 4.340 0.001 0.000 0.310 273 R C -1.083 174.964 176.300 -0.423 0.000 1.141 273 R CA -0.282 55.251 56.100 -0.944 0.000 1.116 273 R CB -0.086 29.303 30.300 -1.518 0.000 1.135 273 R HN 0.770 nan 8.270 nan 0.000 0.529 274 L N 5.235 126.328 121.223 -0.216 0.000 2.397 274 L HA 0.377 4.718 4.340 0.001 0.000 0.271 274 L C 0.145 176.950 176.870 -0.109 0.000 1.148 274 L CA -0.186 54.601 54.840 -0.088 0.000 0.825 274 L CB 0.975 43.062 42.059 0.046 0.000 1.117 274 L HN 0.506 nan 8.230 nan 0.000 0.456 275 I N 1.888 122.412 120.570 -0.076 0.000 2.647 275 I HA 0.451 4.621 4.170 0.001 0.000 0.295 275 I C -0.965 175.132 176.117 -0.033 0.000 1.078 275 I CA -0.391 60.869 61.300 -0.067 0.000 1.048 275 I CB 2.371 40.333 38.000 -0.062 0.000 1.239 275 I HN 0.535 nan 8.210 nan 0.000 0.421 276 D N 3.160 123.541 120.400 -0.032 0.000 2.623 276 D HA 0.448 5.089 4.640 0.001 0.000 0.241 276 D C -1.907 174.377 176.300 -0.026 0.000 1.241 276 D CA -0.361 53.635 54.000 -0.006 0.000 0.788 276 D CB 2.376 43.193 40.800 0.029 0.000 1.413 276 D HN 0.622 nan 8.370 nan 0.000 0.429 277 N N 0.054 118.749 118.700 -0.008 0.000 2.610 277 N HA 0.565 5.306 4.740 0.001 0.000 0.264 277 N C -1.687 173.824 175.510 0.001 0.000 1.348 277 N CA -0.795 52.222 53.050 -0.055 0.000 0.819 277 N CB 2.191 40.602 38.487 -0.127 0.000 1.521 277 N HN 0.308 nan 8.380 nan 0.000 0.497 278 K N 0.615 120.995 120.400 -0.033 0.000 2.543 278 K HA 0.434 4.754 4.320 0.001 0.000 0.255 278 K C -1.515 175.070 176.600 -0.026 0.000 0.934 278 K CA -0.526 55.766 56.287 0.007 0.000 0.810 278 K CB 1.704 34.221 32.500 0.028 0.000 1.315 278 K HN 0.678 nan 8.250 nan 0.000 0.433 279 M N 3.417 123.017 119.600 -0.000 0.000 2.363 279 M HA 0.387 4.868 4.480 0.001 0.000 0.343 279 M C -0.937 175.360 176.300 -0.004 0.000 1.165 279 M CA -1.040 54.255 55.300 -0.007 0.000 1.046 279 M CB 1.945 34.552 32.600 0.012 0.000 1.648 279 M HN 0.409 nan 8.290 nan 0.000 0.452 280 V N 3.641 123.547 119.914 -0.014 0.000 2.656 280 V HA 0.394 4.515 4.120 0.001 0.000 0.307 280 V C -0.642 175.446 176.094 -0.009 0.000 1.051 280 V CA -0.582 61.710 62.300 -0.013 0.000 0.893 280 V CB 2.089 33.897 31.823 -0.026 0.000 0.999 280 V HN 0.761 nan 8.190 nan 0.000 0.426 281 E N 4.807 125.004 120.200 -0.004 0.000 2.338 281 E HA 0.310 4.661 4.350 0.001 0.000 0.272 281 E C -0.750 175.846 176.600 -0.006 0.000 1.029 281 E CA -0.287 56.112 56.400 -0.002 0.000 0.872 281 E CB 1.759 31.461 29.700 0.002 0.000 1.015 281 E HN 0.417 nan 8.360 nan 0.000 0.417 282 L N 0.000 121.219 121.223 -0.006 0.000 2.949 282 L HA 0.000 4.341 4.340 0.001 0.000 0.249 282 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 282 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502