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 1q6u_1_A DATA FIRST_RESID 15 DATA SEQUENCE AFKNDDQKSA YALGASLGRY MENSLKEQEK LGIKLDKDQL IAGVQDAFAD DATA SEQUENCE KSKLSDQEIE QTLQAFEARV KSSAQAKMEK DAADNEAKGK EYREKFAKEK DATA SEQUENCE GVKTSSTGLV YQVVEAGKGE APKDSDTVVV NYKGTLIDGK EFDNSYTRGE DATA SEQUENCE PLSFRLDGVI PGWTEGLKNI KKGGKIKLVI PPELAYGKAG VPGIPPNSTL DATA SEQUENCE VFDVELLDVK PAP 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 176.959 177.584 -1.041 0.000 1.274 15 A CA 0.000 51.607 52.037 -0.717 0.000 0.836 15 A CB 0.000 18.598 19.000 -0.670 0.000 0.831 16 F N 0.334 120.225 119.950 -0.098 0.000 2.507 16 F HA 0.498 5.025 4.527 0.001 0.000 0.325 16 F C 1.047 176.820 175.800 -0.044 0.000 1.116 16 F CA -0.702 57.252 58.000 -0.076 0.000 0.930 16 F CB 2.112 41.058 39.000 -0.090 0.000 1.146 16 F HN 0.079 nan 8.300 nan 0.000 0.447 17 K N 1.150 121.618 120.400 0.113 0.000 2.379 17 K HA 0.123 4.444 4.320 0.002 0.000 0.194 17 K C -0.233 176.407 176.600 0.067 0.000 1.031 17 K CA 0.285 56.606 56.287 0.058 0.000 1.037 17 K CB 0.070 32.588 32.500 0.031 0.000 0.824 17 K HN 0.764 nan 8.250 nan 0.000 0.516 18 N N -1.634 117.122 118.700 0.095 0.000 3.116 18 N HA 0.034 4.775 4.740 0.002 0.000 0.244 18 N C -0.457 175.088 175.510 0.057 0.000 1.485 18 N CA -0.639 52.449 53.050 0.064 0.000 0.884 18 N CB 0.388 38.904 38.487 0.048 0.000 1.415 18 N HN -0.323 nan 8.380 nan 0.000 0.524 19 D N -0.372 120.045 120.400 0.028 0.000 2.144 19 D HA -0.127 4.514 4.640 0.002 0.000 0.199 19 D C 0.192 176.491 176.300 -0.001 0.000 0.984 19 D CA 1.293 55.295 54.000 0.003 0.000 0.834 19 D CB 0.018 40.819 40.800 0.001 0.000 0.955 19 D HN 0.524 nan 8.370 nan 0.000 0.465 20 D N 0.952 121.364 120.400 0.019 0.000 2.104 20 D HA -0.140 4.501 4.640 0.002 0.000 0.194 20 D C 2.203 178.522 176.300 0.032 0.000 0.994 20 D CA 0.970 54.985 54.000 0.025 0.000 0.830 20 D CB -0.181 40.640 40.800 0.035 0.000 0.959 20 D HN 0.329 nan 8.370 nan 0.000 0.452 21 Q N 0.043 119.878 119.800 0.058 0.000 2.046 21 Q HA -0.077 4.264 4.340 0.002 0.000 0.200 21 Q C 2.179 178.157 176.000 -0.037 0.000 0.975 21 Q CA 0.824 56.689 55.803 0.102 0.000 0.836 21 Q CB 0.059 28.924 28.738 0.212 0.000 0.896 21 Q HN 0.135 nan 8.270 nan 0.000 0.428 22 K N 0.305 120.604 120.400 -0.169 0.000 2.057 22 K HA -0.100 4.221 4.320 0.002 0.000 0.206 22 K C 2.167 178.582 176.600 -0.309 0.000 1.050 22 K CA 1.359 57.313 56.287 -0.555 0.000 0.935 22 K CB 0.039 32.321 32.500 -0.363 0.000 0.715 22 K HN 0.059 nan 8.250 nan 0.000 0.439 23 S N 0.655 116.272 115.700 -0.139 0.000 2.368 23 S HA -0.116 4.355 4.470 0.002 0.000 0.224 23 S C 2.027 176.596 174.600 -0.052 0.000 1.029 23 S CA 1.131 59.283 58.200 -0.080 0.000 0.988 23 S CB -0.191 62.984 63.200 -0.042 0.000 0.838 23 S HN 0.479 nan 8.310 nan 0.000 0.462 24 A N 0.576 123.382 122.820 -0.024 0.000 1.883 24 A HA -0.162 4.159 4.320 0.002 0.000 0.217 24 A C 1.979 179.560 177.584 -0.005 0.000 1.186 24 A CA 1.723 53.762 52.037 0.003 0.000 0.624 24 A CB -0.982 18.043 19.000 0.042 0.000 0.822 24 A HN 0.584 nan 8.150 nan 0.000 0.444 25 Y N 0.429 120.641 120.300 -0.146 0.000 2.200 25 Y HA -0.028 4.523 4.550 0.002 0.000 0.290 25 Y C 2.670 178.485 175.900 -0.142 0.000 1.137 25 Y CA 1.157 59.175 58.100 -0.137 0.000 1.163 25 Y CB -0.479 37.851 38.460 -0.217 0.000 0.988 25 Y HN 0.312 nan 8.280 nan 0.000 0.518 26 A N 0.341 123.175 122.820 0.024 0.000 1.908 26 A HA -0.182 4.139 4.320 0.002 0.000 0.218 26 A C 2.310 179.857 177.584 -0.061 0.000 1.181 26 A CA 1.855 53.886 52.037 -0.010 0.000 0.627 26 A CB -1.163 17.814 19.000 -0.039 0.000 0.818 26 A HN 0.561 nan 8.150 nan 0.000 0.445 27 L N -0.838 120.344 121.223 -0.067 0.000 2.012 27 L HA -0.168 4.173 4.340 0.002 0.000 0.210 27 L C 2.861 179.667 176.870 -0.106 0.000 1.073 27 L CA 1.277 56.075 54.840 -0.071 0.000 0.748 27 L CB -0.839 41.188 42.059 -0.053 0.000 0.891 27 L HN 0.513 nan 8.230 nan 0.000 0.431 28 G N -0.758 107.946 108.800 -0.159 0.000 2.418 28 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 28 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 28 G C 1.758 176.531 174.900 -0.211 0.000 1.158 28 G CA 0.769 45.743 45.100 -0.210 0.000 0.771 28 G HN 0.477 nan 8.290 nan 0.000 0.545 29 A N 1.229 123.892 122.820 -0.263 0.000 1.908 29 A HA -0.070 4.251 4.320 0.002 0.000 0.218 29 A C 2.750 180.282 177.584 -0.086 0.000 1.181 29 A CA 2.727 54.643 52.037 -0.201 0.000 0.627 29 A CB -0.804 18.101 19.000 -0.158 0.000 0.818 29 A HN 0.789 nan 8.150 nan 0.000 0.445 30 S N -0.922 114.741 115.700 -0.062 0.000 2.406 30 S HA -0.062 4.409 4.470 0.002 0.000 0.228 30 S C 1.730 176.338 174.600 0.014 0.000 1.020 30 S CA 1.398 59.588 58.200 -0.017 0.000 0.965 30 S CB -0.380 62.807 63.200 -0.021 0.000 0.798 30 S HN 0.199 nan 8.310 nan 0.000 0.488 31 L N 2.165 123.379 121.223 -0.015 0.000 2.072 31 L HA 0.260 4.601 4.340 0.002 0.000 0.205 31 L C 2.838 179.748 176.870 0.067 0.000 1.079 31 L CA 1.572 56.432 54.840 0.034 0.000 0.752 31 L CB -1.719 40.325 42.059 -0.024 0.000 0.906 31 L HN 0.494 nan 8.230 nan 0.000 0.436 32 G N -0.893 107.898 108.800 -0.015 0.000 2.442 32 G HA2 -0.338 3.623 3.960 0.002 0.000 0.219 32 G HA3 -0.338 3.623 3.960 0.002 0.000 0.219 32 G C 1.862 176.759 174.900 -0.006 0.000 1.141 32 G CA 0.955 46.038 45.100 -0.029 0.000 0.763 32 G HN 0.277 nan 8.290 nan 0.000 0.554 33 R N -0.501 120.007 120.500 0.012 0.000 2.092 33 R HA -0.073 4.268 4.340 0.002 0.000 0.231 33 R C 2.194 178.516 176.300 0.037 0.000 1.119 33 R CA 1.266 57.377 56.100 0.018 0.000 0.970 33 R CB -0.982 29.334 30.300 0.026 0.000 0.864 33 R HN 0.411 nan 8.270 nan 0.000 0.440 34 Y N 0.538 120.820 120.300 -0.030 0.000 2.128 34 Y HA -0.243 4.307 4.550 0.001 0.000 0.284 34 Y C 1.835 177.724 175.900 -0.018 0.000 1.154 34 Y CA 2.354 60.441 58.100 -0.022 0.000 1.149 34 Y CB -0.264 38.181 38.460 -0.024 0.000 0.976 34 Y HN 0.064 nan 8.280 nan 0.000 0.505 35 M N -0.011 119.496 119.600 -0.154 0.000 2.099 35 M HA -0.203 4.278 4.480 0.002 0.000 0.262 35 M C 2.334 178.520 176.300 -0.191 0.000 1.067 35 M CA 2.139 57.298 55.300 -0.235 0.000 1.124 35 M CB -0.518 32.036 32.600 -0.076 0.000 1.353 35 M HN 0.352 nan 8.290 nan 0.000 0.410 36 E N 0.733 120.867 120.200 -0.110 0.000 2.070 36 E HA -0.244 4.107 4.350 0.002 0.000 0.197 36 E C 1.598 178.141 176.600 -0.096 0.000 1.004 36 E CA 1.410 57.761 56.400 -0.080 0.000 0.805 36 E CB 0.033 29.705 29.700 -0.047 0.000 0.744 36 E HN 0.449 nan 8.360 nan 0.000 0.451 37 N N -0.109 118.521 118.700 -0.117 0.000 2.331 37 N HA -0.055 4.686 4.740 0.002 0.000 0.180 37 N C 1.757 177.181 175.510 -0.144 0.000 1.019 37 N CA 0.858 53.845 53.050 -0.106 0.000 0.881 37 N CB -0.064 38.377 38.487 -0.077 0.000 0.972 37 N HN 0.043 nan 8.380 nan 0.000 0.435 38 S N 0.769 116.320 115.700 -0.248 0.000 2.387 38 S HA 0.033 4.504 4.470 0.002 0.000 0.226 38 S C 1.884 176.422 174.600 -0.104 0.000 1.026 38 S CA 0.260 58.324 58.200 -0.228 0.000 0.972 38 S CB -0.022 62.941 63.200 -0.396 0.000 0.814 38 S HN 0.101 nan 8.310 nan 0.000 0.477 39 L N 2.088 123.253 121.223 -0.098 0.000 1.989 39 L HA -0.083 4.258 4.340 0.002 0.000 0.211 39 L C 2.201 179.056 176.870 -0.025 0.000 1.071 39 L CA 1.740 56.556 54.840 -0.041 0.000 0.749 39 L CB -0.615 41.416 42.059 -0.047 0.000 0.890 39 L HN 0.193 nan 8.230 nan 0.000 0.431 40 K N -0.677 119.700 120.400 -0.039 0.000 2.103 40 K HA -0.212 4.109 4.320 0.002 0.000 0.207 40 K C 1.955 178.542 176.600 -0.022 0.000 1.048 40 K CA 1.593 57.864 56.287 -0.027 0.000 0.930 40 K CB -0.185 32.298 32.500 -0.029 0.000 0.716 40 K HN 0.456 nan 8.250 nan 0.000 0.444 41 E N 0.892 121.074 120.200 -0.029 0.000 2.051 41 E HA -0.220 4.131 4.350 0.002 0.000 0.192 41 E C 2.196 178.788 176.600 -0.013 0.000 0.991 41 E CA 1.220 57.606 56.400 -0.023 0.000 0.799 41 E CB 0.002 29.685 29.700 -0.029 0.000 0.748 41 E HN 0.331 nan 8.360 nan 0.000 0.449 42 Q N 0.756 120.559 119.800 0.005 0.000 2.050 42 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 42 Q C 2.052 178.058 176.000 0.010 0.000 0.980 42 Q CA 1.333 57.151 55.803 0.025 0.000 0.840 42 Q CB -0.069 28.734 28.738 0.110 0.000 0.898 42 Q HN 0.277 nan 8.270 nan 0.000 0.424 43 E N 0.671 120.876 120.200 0.010 0.000 2.130 43 E HA -0.201 4.150 4.350 0.002 0.000 0.196 43 E C 1.670 178.266 176.600 -0.006 0.000 0.998 43 E CA 1.018 57.420 56.400 0.003 0.000 0.806 43 E CB 0.060 29.759 29.700 -0.001 0.000 0.738 43 E HN 0.202 nan 8.360 nan 0.000 0.459 44 K N 0.107 120.500 120.400 -0.012 0.000 2.439 44 K HA -0.057 4.264 4.320 0.002 0.000 0.197 44 K C 1.437 178.023 176.600 -0.023 0.000 1.041 44 K CA 0.637 56.914 56.287 -0.017 0.000 0.970 44 K CB 0.185 32.675 32.500 -0.018 0.000 0.773 44 K HN 0.250 nan 8.250 nan 0.000 0.479 45 L N 0.002 121.209 121.223 -0.027 0.000 2.700 45 L HA 0.179 4.520 4.340 0.002 0.000 0.234 45 L C 0.790 177.638 176.870 -0.036 0.000 1.156 45 L CA -0.036 54.780 54.840 -0.039 0.000 0.946 45 L CB 0.203 42.226 42.059 -0.060 0.000 1.216 45 L HN 0.280 nan 8.230 nan 0.000 0.493 46 G N 1.158 109.945 108.800 -0.021 0.000 2.147 46 G HA2 -0.280 3.681 3.960 0.002 0.000 0.244 46 G HA3 -0.280 3.681 3.960 0.002 0.000 0.244 46 G C -0.036 174.861 174.900 -0.006 0.000 1.005 46 G CA -0.094 44.997 45.100 -0.014 0.000 0.713 46 G HN 0.304 nan 8.290 nan 0.000 0.515 47 I N 0.190 120.762 120.570 0.004 0.000 2.389 47 I HA 0.412 4.582 4.170 0.002 0.000 0.288 47 I C 0.117 176.270 176.117 0.059 0.000 0.999 47 I CA -0.588 60.736 61.300 0.039 0.000 1.129 47 I CB 1.763 39.794 38.000 0.053 0.000 1.288 47 I HN -0.071 nan 8.210 nan 0.000 0.444 48 K N 7.383 127.817 120.400 0.056 0.000 2.464 48 K HA 0.523 4.844 4.320 0.002 0.000 0.252 48 K C -0.986 175.640 176.600 0.044 0.000 1.000 48 K CA -0.503 55.809 56.287 0.041 0.000 0.951 48 K CB 1.345 33.859 32.500 0.022 0.000 1.183 48 K HN 0.482 nan 8.250 nan 0.000 0.445 49 L N 1.838 123.085 121.223 0.039 0.000 2.395 49 L HA 0.146 4.487 4.340 0.002 0.000 0.269 49 L C 0.565 177.428 176.870 -0.011 0.000 1.133 49 L CA -0.530 54.315 54.840 0.009 0.000 0.812 49 L CB 0.566 42.605 42.059 -0.033 0.000 1.125 49 L HN 0.564 nan 8.230 nan 0.000 0.452 50 D N 2.400 122.789 120.400 -0.018 0.000 2.382 50 D HA -0.013 4.628 4.640 0.002 0.000 0.259 50 D C 0.710 176.993 176.300 -0.029 0.000 1.224 50 D CA 0.225 54.214 54.000 -0.018 0.000 0.894 50 D CB 1.047 41.838 40.800 -0.016 0.000 1.127 50 D HN 0.428 nan 8.370 nan 0.000 0.487 51 K N 2.704 123.089 120.400 -0.024 0.000 2.155 51 K HA -0.072 4.249 4.320 0.002 0.000 0.203 51 K C 1.097 177.680 176.600 -0.029 0.000 1.052 51 K CA 0.665 56.935 56.287 -0.029 0.000 0.948 51 K CB 0.348 32.834 32.500 -0.024 0.000 0.728 51 K HN 0.413 nan 8.250 nan 0.000 0.448 52 D N 1.135 121.521 120.400 -0.022 0.000 2.178 52 D HA -0.122 4.519 4.640 0.002 0.000 0.202 52 D C 2.003 178.290 176.300 -0.022 0.000 0.974 52 D CA 0.942 54.931 54.000 -0.020 0.000 0.841 52 D CB 0.077 40.869 40.800 -0.014 0.000 0.953 52 D HN 0.189 nan 8.370 nan 0.000 0.478 53 Q N 0.247 120.032 119.800 -0.026 0.000 2.123 53 Q HA -0.069 4.272 4.340 0.002 0.000 0.199 53 Q C 2.374 178.351 176.000 -0.038 0.000 0.966 53 Q CA 0.288 56.074 55.803 -0.029 0.000 0.845 53 Q CB -0.339 28.380 28.738 -0.032 0.000 0.907 53 Q HN 0.260 nan 8.270 nan 0.000 0.439 54 L N 0.941 122.136 121.223 -0.048 0.000 2.012 54 L HA -0.178 4.163 4.340 0.002 0.000 0.210 54 L C 2.038 178.883 176.870 -0.043 0.000 1.073 54 L CA 1.491 56.297 54.840 -0.056 0.000 0.748 54 L CB -0.527 41.493 42.059 -0.065 0.000 0.891 54 L HN 0.109 nan 8.230 nan 0.000 0.431 55 I N -0.163 120.385 120.570 -0.038 0.000 2.315 55 I HA -0.181 3.990 4.170 0.002 0.000 0.248 55 I C 2.635 178.737 176.117 -0.025 0.000 1.117 55 I CA 1.325 62.603 61.300 -0.036 0.000 1.404 55 I CB -1.896 36.083 38.000 -0.035 0.000 1.071 55 I HN 0.356 nan 8.210 nan 0.000 0.419 56 A N 0.932 123.740 122.820 -0.019 0.000 1.933 56 A HA -0.061 4.260 4.320 0.002 0.000 0.218 56 A C 2.500 180.082 177.584 -0.002 0.000 1.175 56 A CA 1.687 53.719 52.037 -0.009 0.000 0.628 56 A CB -1.195 17.800 19.000 -0.008 0.000 0.814 56 A HN 0.415 nan 8.150 nan 0.000 0.444 57 G N -0.430 108.364 108.800 -0.010 0.000 2.404 57 G HA2 -0.099 3.862 3.960 0.002 0.000 0.215 57 G HA3 -0.099 3.862 3.960 0.002 0.000 0.215 57 G C 1.516 176.425 174.900 0.014 0.000 1.174 57 G CA 1.224 46.322 45.100 -0.003 0.000 0.780 57 G HN 0.299 nan 8.290 nan 0.000 0.537 58 V N 0.730 120.645 119.914 0.001 0.000 2.255 58 V HA -0.293 3.828 4.120 0.002 0.000 0.247 58 V C 2.925 179.043 176.094 0.040 0.000 1.051 58 V CA 2.422 64.726 62.300 0.006 0.000 1.018 58 V CB -0.822 30.972 31.823 -0.048 0.000 0.641 58 V HN 0.435 nan 8.190 nan 0.000 0.445 59 Q N -0.369 119.444 119.800 0.020 0.000 2.030 59 Q HA -0.250 4.091 4.340 0.002 0.000 0.204 59 Q C 2.124 178.185 176.000 0.103 0.000 0.986 59 Q CA 1.964 57.802 55.803 0.058 0.000 0.843 59 Q CB -0.345 28.408 28.738 0.026 0.000 0.904 59 Q HN 0.613 nan 8.270 nan 0.000 0.420 60 D N 0.401 120.839 120.400 0.063 0.000 2.104 60 D HA -0.158 4.483 4.640 0.002 0.000 0.194 60 D C 1.780 178.121 176.300 0.067 0.000 0.994 60 D CA 1.548 55.581 54.000 0.054 0.000 0.830 60 D CB -0.308 40.510 40.800 0.030 0.000 0.959 60 D HN 0.298 nan 8.370 nan 0.000 0.452 61 A N -0.058 122.810 122.820 0.080 0.000 1.930 61 A HA -0.139 4.182 4.320 0.002 0.000 0.217 61 A C 2.084 179.728 177.584 0.100 0.000 1.175 61 A CA 0.783 52.865 52.037 0.075 0.000 0.627 61 A CB -0.911 18.135 19.000 0.076 0.000 0.815 61 A HN 0.195 nan 8.150 nan 0.000 0.443 62 F N 0.662 120.607 119.950 -0.009 0.000 2.171 62 F HA -0.023 4.504 4.527 0.000 0.000 0.300 62 F C 2.334 178.131 175.800 -0.005 0.000 1.090 62 F CA 1.004 59.000 58.000 -0.007 0.000 1.293 62 F CB -0.118 38.877 39.000 -0.007 0.000 1.013 62 F HN 0.224 nan 8.300 nan 0.000 0.486 63 A N -0.832 122.051 122.820 0.106 0.000 2.278 63 A HA 0.101 4.422 4.320 0.002 0.000 0.212 63 A C 0.223 177.797 177.584 -0.016 0.000 1.213 63 A CA 0.666 52.721 52.037 0.030 0.000 0.840 63 A CB -0.582 18.459 19.000 0.068 0.000 0.866 63 A HN 0.447 nan 8.150 nan 0.000 0.489 64 D N -0.749 119.634 120.400 -0.028 0.000 2.716 64 D HA -0.131 4.510 4.640 0.002 0.000 0.239 64 D C 0.012 176.306 176.300 -0.010 0.000 1.125 64 D CA 1.279 55.261 54.000 -0.030 0.000 0.681 64 D CB -1.310 39.460 40.800 -0.049 0.000 1.070 64 D HN 0.662 nan 8.370 nan 0.000 0.432 65 K N -0.373 120.030 120.400 0.005 0.000 2.932 65 K HA 0.090 4.411 4.320 0.002 0.000 0.194 65 K C -0.000 176.606 176.600 0.011 0.000 1.132 65 K CA -0.232 56.059 56.287 0.007 0.000 1.071 65 K CB 1.265 33.771 32.500 0.010 0.000 0.727 65 K HN 0.082 nan 8.250 nan 0.000 0.441 66 S N 1.083 116.789 115.700 0.011 0.000 2.552 66 S HA 0.033 4.504 4.470 0.002 0.000 0.289 66 S C 0.851 175.454 174.600 0.005 0.000 1.304 66 S CA 0.143 58.350 58.200 0.011 0.000 1.063 66 S CB 0.627 63.833 63.200 0.010 0.000 0.848 66 S HN 0.279 nan 8.310 nan 0.000 0.499 67 K N 3.175 123.577 120.400 0.004 0.000 2.459 67 K HA 0.244 4.565 4.320 0.002 0.000 0.193 67 K C -0.155 176.445 176.600 0.000 0.000 1.030 67 K CA 0.408 56.696 56.287 0.002 0.000 1.026 67 K CB -0.029 32.471 32.500 0.001 0.000 0.809 67 K HN 0.511 nan 8.250 nan 0.000 0.504 68 L N 1.315 122.538 121.223 0.000 0.000 2.329 68 L HA 0.235 4.576 4.340 0.002 0.000 0.279 68 L C 0.428 177.299 176.870 0.001 0.000 1.014 68 L CA -0.920 53.920 54.840 -0.000 0.000 0.814 68 L CB 1.756 43.814 42.059 -0.003 0.000 1.257 68 L HN 0.038 nan 8.230 nan 0.000 0.424 69 S N -0.090 115.610 115.700 0.001 0.000 2.589 69 S HA 0.047 4.518 4.470 0.002 0.000 0.265 69 S C 0.516 175.118 174.600 0.002 0.000 1.342 69 S CA -0.463 57.737 58.200 0.001 0.000 1.005 69 S CB 1.133 64.334 63.200 0.001 0.000 0.909 69 S HN 0.632 nan 8.310 nan 0.000 0.555 70 D N 0.560 120.961 120.400 0.002 0.000 2.144 70 D HA -0.081 4.560 4.640 0.002 0.000 0.199 70 D C 1.937 178.240 176.300 0.005 0.000 0.984 70 D CA 1.461 55.463 54.000 0.003 0.000 0.834 70 D CB -0.269 40.532 40.800 0.001 0.000 0.955 70 D HN 0.719 nan 8.370 nan 0.000 0.465 71 Q N 0.816 120.619 119.800 0.004 0.000 2.119 71 Q HA -0.110 4.231 4.340 0.002 0.000 0.201 71 Q C 1.720 177.725 176.000 0.008 0.000 0.972 71 Q CA 1.443 57.249 55.803 0.006 0.000 0.847 71 Q CB -0.080 28.661 28.738 0.005 0.000 0.903 71 Q HN 0.319 nan 8.270 nan 0.000 0.433 72 E N -0.248 119.956 120.200 0.007 0.000 2.077 72 E HA -0.157 4.194 4.350 0.002 0.000 0.193 72 E C 2.001 178.606 176.600 0.008 0.000 0.989 72 E CA 1.310 57.714 56.400 0.008 0.000 0.800 72 E CB -0.169 29.534 29.700 0.005 0.000 0.746 72 E HN 0.434 nan 8.360 nan 0.000 0.452 73 I N 1.028 121.601 120.570 0.005 0.000 2.208 73 I HA -0.284 3.886 4.170 0.002 0.000 0.245 73 I C 2.585 178.708 176.117 0.011 0.000 1.097 73 I CA 1.244 62.546 61.300 0.003 0.000 1.363 73 I CB -0.186 37.815 38.000 0.002 0.000 1.051 73 I HN 0.157 nan 8.210 nan 0.000 0.413 74 E N 0.652 120.860 120.200 0.014 0.000 2.107 74 E HA -0.239 4.112 4.350 0.002 0.000 0.191 74 E C 2.214 178.831 176.600 0.027 0.000 0.982 74 E CA 0.910 57.322 56.400 0.021 0.000 0.809 74 E CB 0.110 29.820 29.700 0.017 0.000 0.756 74 E HN 0.608 nan 8.360 nan 0.000 0.459 75 Q N -0.703 119.112 119.800 0.024 0.000 2.187 75 Q HA -0.037 4.304 4.340 0.002 0.000 0.199 75 Q C 1.890 177.914 176.000 0.040 0.000 0.957 75 Q CA 1.348 57.168 55.803 0.029 0.000 0.857 75 Q CB -0.176 28.575 28.738 0.021 0.000 0.929 75 Q HN 0.035 nan 8.270 nan 0.000 0.453 76 T N 2.286 116.862 114.554 0.036 0.000 2.746 76 T HA -0.033 4.318 4.350 0.002 0.000 0.267 76 T C 1.902 176.652 174.700 0.084 0.000 1.039 76 T CA 1.092 63.221 62.100 0.048 0.000 1.142 76 T CB -0.171 68.710 68.868 0.020 0.000 0.866 76 T HN 0.192 nan 8.240 nan 0.000 0.444 77 L N 0.629 121.894 121.223 0.069 0.000 2.046 77 L HA -0.144 4.197 4.340 0.002 0.000 0.208 77 L C 2.872 179.831 176.870 0.148 0.000 1.077 77 L CA 1.408 56.316 54.840 0.113 0.000 0.747 77 L CB -0.637 41.466 42.059 0.074 0.000 0.896 77 L HN 0.302 nan 8.230 nan 0.000 0.432 78 Q N -0.170 119.686 119.800 0.092 0.000 2.096 78 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 78 Q C 2.420 178.466 176.000 0.077 0.000 0.982 78 Q CA 1.821 57.668 55.803 0.073 0.000 0.850 78 Q CB -0.259 28.507 28.738 0.046 0.000 0.901 78 Q HN 0.565 nan 8.270 nan 0.000 0.422 79 A N 0.008 122.880 122.820 0.087 0.000 1.969 79 A HA -0.171 4.150 4.320 0.002 0.000 0.218 79 A C 1.805 179.454 177.584 0.109 0.000 1.169 79 A CA 0.901 52.985 52.037 0.078 0.000 0.635 79 A CB -0.658 18.386 19.000 0.073 0.000 0.810 79 A HN 0.466 nan 8.150 nan 0.000 0.445 80 F N 0.851 120.802 119.950 0.002 0.000 2.171 80 F HA -0.103 4.426 4.527 0.002 0.000 0.300 80 F C 2.124 177.924 175.800 -0.001 0.000 1.090 80 F CA 1.891 59.891 58.000 0.000 0.000 1.293 80 F CB -0.201 38.800 39.000 0.001 0.000 1.013 80 F HN 0.357 nan 8.300 nan 0.000 0.486 81 E N -0.055 120.155 120.200 0.018 0.000 2.085 81 E HA -0.231 4.120 4.350 0.002 0.000 0.194 81 E C 2.354 178.877 176.600 -0.127 0.000 0.994 81 E CA 1.056 57.410 56.400 -0.077 0.000 0.801 81 E CB -0.360 29.346 29.700 0.010 0.000 0.743 81 E HN 0.475 nan 8.360 nan 0.000 0.453 82 A N 1.308 124.084 122.820 -0.072 0.000 1.933 82 A HA -0.187 4.134 4.320 0.002 0.000 0.218 82 A C 2.074 179.591 177.584 -0.111 0.000 1.175 82 A CA 1.311 53.307 52.037 -0.069 0.000 0.628 82 A CB -0.418 18.564 19.000 -0.030 0.000 0.814 82 A HN 0.087 nan 8.150 nan 0.000 0.444 83 R N -0.321 120.085 120.500 -0.156 0.000 2.189 83 R HA -0.017 4.324 4.340 0.002 0.000 0.218 83 R C 1.551 177.687 176.300 -0.273 0.000 1.074 83 R CA 1.332 57.325 56.100 -0.179 0.000 0.991 83 R CB -0.190 30.024 30.300 -0.144 0.000 0.883 83 R HN 0.343 nan 8.270 nan 0.000 0.457 84 V N 1.105 120.788 119.914 -0.386 0.000 2.346 84 V HA -0.152 3.969 4.120 0.002 0.000 0.244 84 V C 2.076 178.055 176.094 -0.192 0.000 1.037 84 V CA 1.616 63.703 62.300 -0.357 0.000 1.029 84 V CB -0.316 31.250 31.823 -0.427 0.000 0.663 84 V HN 0.302 nan 8.190 nan 0.000 0.454 85 K N 0.258 120.567 120.400 -0.151 0.000 2.074 85 K HA -0.212 4.109 4.320 0.002 0.000 0.209 85 K C 2.464 179.015 176.600 -0.082 0.000 1.048 85 K CA 1.872 58.101 56.287 -0.096 0.000 0.926 85 K CB -0.407 32.050 32.500 -0.073 0.000 0.713 85 K HN 0.397 nan 8.250 nan 0.000 0.444 86 S N 0.111 115.759 115.700 -0.086 0.000 2.387 86 S HA -0.102 4.369 4.470 0.002 0.000 0.226 86 S C 2.113 176.675 174.600 -0.063 0.000 1.026 86 S CA 1.469 59.631 58.200 -0.064 0.000 0.972 86 S CB -0.133 63.032 63.200 -0.057 0.000 0.814 86 S HN 0.244 nan 8.310 nan 0.000 0.477 87 S N 0.358 116.008 115.700 -0.084 0.000 2.387 87 S HA 0.153 4.624 4.470 0.002 0.000 0.226 87 S C 2.051 176.616 174.600 -0.059 0.000 1.026 87 S CA 1.029 59.187 58.200 -0.070 0.000 0.972 87 S CB -0.564 62.584 63.200 -0.087 0.000 0.814 87 S HN 0.661 nan 8.310 nan 0.000 0.477 88 A N 0.832 123.611 122.820 -0.068 0.000 1.908 88 A HA -0.174 4.147 4.320 0.002 0.000 0.218 88 A C 2.080 179.638 177.584 -0.043 0.000 1.181 88 A CA 1.788 53.791 52.037 -0.055 0.000 0.627 88 A CB -0.814 18.150 19.000 -0.060 0.000 0.818 88 A HN 0.627 nan 8.150 nan 0.000 0.445 89 Q N -0.846 118.928 119.800 -0.043 0.000 2.030 89 Q HA -0.119 4.222 4.340 0.002 0.000 0.204 89 Q C 2.419 178.403 176.000 -0.028 0.000 0.986 89 Q CA 1.683 57.465 55.803 -0.034 0.000 0.843 89 Q CB -0.398 28.320 28.738 -0.032 0.000 0.904 89 Q HN 0.681 nan 8.270 nan 0.000 0.420 90 A N 0.803 123.606 122.820 -0.029 0.000 1.978 90 A HA -0.229 4.092 4.320 0.002 0.000 0.220 90 A C 1.939 179.511 177.584 -0.020 0.000 1.170 90 A CA 1.449 53.473 52.037 -0.022 0.000 0.636 90 A CB -0.358 18.629 19.000 -0.022 0.000 0.810 90 A HN 0.169 nan 8.150 nan 0.000 0.448 91 K N -1.250 119.135 120.400 -0.024 0.000 2.031 91 K HA -0.054 4.267 4.320 0.002 0.000 0.205 91 K C 2.127 178.715 176.600 -0.020 0.000 1.049 91 K CA 1.411 57.686 56.287 -0.021 0.000 0.939 91 K CB -0.247 32.238 32.500 -0.025 0.000 0.717 91 K HN 0.521 nan 8.250 nan 0.000 0.438 92 M N 1.305 120.891 119.600 -0.023 0.000 2.089 92 M HA -0.247 4.234 4.480 0.002 0.000 0.257 92 M C 1.597 177.888 176.300 -0.016 0.000 1.071 92 M CA 1.809 57.096 55.300 -0.021 0.000 1.096 92 M CB 0.043 32.628 32.600 -0.024 0.000 1.330 92 M HN 0.123 nan 8.290 nan 0.000 0.403 93 E N -0.608 119.583 120.200 -0.014 0.000 2.152 93 E HA -0.179 4.172 4.350 0.002 0.000 0.192 93 E C 1.971 178.566 176.600 -0.007 0.000 0.983 93 E CA 0.627 57.021 56.400 -0.010 0.000 0.818 93 E CB -0.178 29.517 29.700 -0.009 0.000 0.758 93 E HN 0.412 nan 8.360 nan 0.000 0.467 94 K N 1.405 121.800 120.400 -0.008 0.000 2.031 94 K HA -0.132 4.189 4.320 0.002 0.000 0.205 94 K C 1.498 178.096 176.600 -0.005 0.000 1.049 94 K CA 1.194 57.478 56.287 -0.006 0.000 0.939 94 K CB -0.124 32.372 32.500 -0.007 0.000 0.717 94 K HN -0.018 nan 8.250 nan 0.000 0.438 95 D N 0.466 120.861 120.400 -0.008 0.000 2.178 95 D HA -0.103 4.538 4.640 0.002 0.000 0.201 95 D C 1.654 177.950 176.300 -0.006 0.000 0.980 95 D CA 1.138 55.133 54.000 -0.008 0.000 0.842 95 D CB -0.058 40.734 40.800 -0.013 0.000 0.948 95 D HN 0.270 nan 8.370 nan 0.000 0.472 96 A N 0.831 123.648 122.820 -0.005 0.000 1.902 96 A HA -0.025 4.296 4.320 0.002 0.000 0.217 96 A C 2.287 179.872 177.584 0.003 0.000 1.181 96 A CA 2.041 54.077 52.037 -0.002 0.000 0.623 96 A CB -0.590 18.409 19.000 -0.003 0.000 0.818 96 A HN 0.238 nan 8.150 nan 0.000 0.443 97 A N -0.156 122.666 122.820 0.003 0.000 1.897 97 A HA -0.115 4.206 4.320 0.002 0.000 0.215 97 A C 1.789 179.378 177.584 0.009 0.000 1.181 97 A CA 1.651 53.692 52.037 0.007 0.000 0.620 97 A CB -0.453 18.551 19.000 0.005 0.000 0.821 97 A HN 0.456 nan 8.150 nan 0.000 0.443 98 D N 0.372 120.777 120.400 0.007 0.000 2.097 98 D HA -0.128 4.513 4.640 0.002 0.000 0.197 98 D C 1.516 177.823 176.300 0.011 0.000 0.984 98 D CA 1.201 55.206 54.000 0.009 0.000 0.826 98 D CB -0.415 40.388 40.800 0.006 0.000 0.973 98 D HN 0.333 nan 8.370 nan 0.000 0.460 99 N N 0.960 119.664 118.700 0.007 0.000 2.104 99 N HA -0.176 4.565 4.740 0.002 0.000 0.190 99 N C 1.719 177.238 175.510 0.016 0.000 1.024 99 N CA 0.854 53.908 53.050 0.006 0.000 0.853 99 N CB -0.298 38.188 38.487 -0.002 0.000 1.008 99 N HN 0.207 nan 8.380 nan 0.000 0.424 100 E N 0.918 121.130 120.200 0.019 0.000 2.208 100 E HA 0.080 4.431 4.350 0.002 0.000 0.193 100 E C 1.644 178.266 176.600 0.037 0.000 0.988 100 E CA 0.854 57.271 56.400 0.029 0.000 0.828 100 E CB -0.249 29.467 29.700 0.025 0.000 0.763 100 E HN 0.298 nan 8.360 nan 0.000 0.478 101 A N 0.609 123.448 122.820 0.031 0.000 1.898 101 A HA -0.127 4.194 4.320 0.002 0.000 0.216 101 A C 2.096 179.709 177.584 0.047 0.000 1.181 101 A CA 1.622 53.680 52.037 0.035 0.000 0.620 101 A CB -0.333 18.683 19.000 0.027 0.000 0.819 101 A HN 0.188 nan 8.150 nan 0.000 0.442 102 K N -0.635 119.792 120.400 0.045 0.000 2.057 102 K HA -0.041 4.279 4.320 0.002 0.000 0.206 102 K C 2.103 178.757 176.600 0.090 0.000 1.050 102 K CA 1.098 57.421 56.287 0.059 0.000 0.935 102 K CB -0.440 32.083 32.500 0.038 0.000 0.715 102 K HN 0.447 nan 8.250 nan 0.000 0.439 103 G N 1.515 110.357 108.800 0.071 0.000 2.418 103 G HA2 -0.317 3.644 3.960 0.002 0.000 0.217 103 G HA3 -0.317 3.644 3.960 0.002 0.000 0.217 103 G C 1.435 176.419 174.900 0.140 0.000 1.158 103 G CA 1.078 46.235 45.100 0.094 0.000 0.771 103 G HN 0.246 nan 8.290 nan 0.000 0.545 104 K N 0.349 120.810 120.400 0.101 0.000 2.057 104 K HA -0.081 4.240 4.320 0.002 0.000 0.207 104 K C 2.306 178.969 176.600 0.105 0.000 1.049 104 K CA 1.673 58.017 56.287 0.095 0.000 0.931 104 K CB -0.163 32.376 32.500 0.065 0.000 0.714 104 K HN 0.349 nan 8.250 nan 0.000 0.440 105 E N -0.745 119.518 120.200 0.105 0.000 2.072 105 E HA -0.199 4.152 4.350 0.002 0.000 0.191 105 E C 1.757 178.431 176.600 0.122 0.000 0.985 105 E CA 1.313 57.770 56.400 0.095 0.000 0.801 105 E CB -0.218 29.532 29.700 0.083 0.000 0.750 105 E HN 0.421 nan 8.360 nan 0.000 0.452 106 Y N 1.106 121.438 120.300 0.053 0.000 2.114 106 Y HA -0.205 4.346 4.550 0.002 0.000 0.284 106 Y C 2.066 178.031 175.900 0.108 0.000 1.143 106 Y CA 1.817 59.957 58.100 0.066 0.000 1.135 106 Y CB 0.033 38.518 38.460 0.041 0.000 0.980 106 Y HN -0.103 nan 8.280 nan 0.000 0.499 107 R N -0.274 120.391 120.500 0.275 0.000 2.105 107 R HA -0.195 4.146 4.340 0.002 0.000 0.239 107 R C 2.027 178.397 176.300 0.117 0.000 1.135 107 R CA 1.621 57.855 56.100 0.223 0.000 0.967 107 R CB -0.307 30.116 30.300 0.205 0.000 0.861 107 R HN 0.282 nan 8.270 nan 0.000 0.442 108 E N 0.763 121.007 120.200 0.073 0.000 2.152 108 E HA -0.089 4.262 4.350 0.002 0.000 0.192 108 E C 1.556 178.150 176.600 -0.010 0.000 0.983 108 E CA 1.266 57.683 56.400 0.029 0.000 0.818 108 E CB 0.189 29.907 29.700 0.029 0.000 0.758 108 E HN 0.158 nan 8.360 nan 0.000 0.467 109 K N -0.885 119.497 120.400 -0.031 0.000 2.031 109 K HA -0.051 4.270 4.320 0.002 0.000 0.205 109 K C 1.869 178.425 176.600 -0.072 0.000 1.049 109 K CA 1.006 57.255 56.287 -0.063 0.000 0.939 109 K CB -0.275 32.171 32.500 -0.089 0.000 0.717 109 K HN 0.094 nan 8.250 nan 0.000 0.438 110 F N 1.527 121.321 119.950 -0.260 0.000 2.216 110 F HA -0.109 4.418 4.527 0.002 0.000 0.300 110 F C 1.894 177.621 175.800 -0.121 0.000 1.085 110 F CA 1.040 58.905 58.000 -0.226 0.000 1.326 110 F CB -0.284 38.542 39.000 -0.290 0.000 1.027 110 F HN -0.028 nan 8.300 nan 0.000 0.497 111 A N -0.223 122.490 122.820 -0.178 0.000 2.067 111 A HA -0.141 4.179 4.320 0.002 0.000 0.219 111 A C 2.065 179.500 177.584 -0.248 0.000 1.158 111 A CA 1.220 53.117 52.037 -0.233 0.000 0.661 111 A CB -0.600 18.349 19.000 -0.084 0.000 0.801 111 A HN 0.425 nan 8.150 nan 0.000 0.452 112 K N 0.249 120.532 120.400 -0.196 0.000 2.487 112 K HA 0.093 4.414 4.320 0.002 0.000 0.192 112 K C 0.064 176.552 176.600 -0.188 0.000 1.027 112 K CA 0.147 56.341 56.287 -0.156 0.000 1.054 112 K CB 0.178 32.618 32.500 -0.099 0.000 0.824 112 K HN 0.610 nan 8.250 nan 0.000 0.510 113 E N 0.934 120.957 120.200 -0.295 0.000 2.280 113 E HA 0.135 4.486 4.350 0.002 0.000 0.261 113 E C -0.581 175.871 176.600 -0.247 0.000 1.088 113 E CA -0.699 55.547 56.400 -0.257 0.000 0.915 113 E CB 0.938 30.469 29.700 -0.282 0.000 1.141 113 E HN -0.093 nan 8.360 nan 0.000 0.433 114 K N 0.277 120.579 120.400 -0.163 0.000 2.447 114 K HA 0.054 4.375 4.320 0.002 0.000 0.281 114 K C 0.445 176.958 176.600 -0.144 0.000 1.031 114 K CA 1.008 57.218 56.287 -0.127 0.000 1.019 114 K CB 0.014 32.469 32.500 -0.075 0.000 0.918 114 K HN 0.751 nan 8.250 nan 0.000 0.476 115 G N 2.151 110.866 108.800 -0.140 0.000 2.143 115 G HA2 -0.224 3.737 3.960 0.002 0.000 0.249 115 G HA3 -0.224 3.737 3.960 0.002 0.000 0.249 115 G C -0.166 174.612 174.900 -0.203 0.000 0.981 115 G CA 0.130 45.151 45.100 -0.131 0.000 0.665 115 G HN 0.482 nan 8.290 nan 0.000 0.528 116 V N 1.023 120.760 119.914 -0.295 0.000 2.481 116 V HA 0.640 4.761 4.120 0.002 0.000 0.286 116 V C 0.370 176.235 176.094 -0.381 0.000 1.042 116 V CA -0.470 61.584 62.300 -0.410 0.000 0.928 116 V CB 1.693 33.096 31.823 -0.701 0.000 0.986 116 V HN 0.299 nan 8.190 nan 0.000 0.462 117 K N 2.218 122.310 120.400 -0.514 0.000 2.385 117 K HA 0.684 5.005 4.320 0.002 0.000 0.248 117 K C -0.998 175.361 176.600 -0.402 0.000 0.955 117 K CA -0.726 55.261 56.287 -0.501 0.000 0.816 117 K CB 2.434 34.521 32.500 -0.689 0.000 1.250 117 K HN 0.611 nan 8.250 nan 0.000 0.434 118 T N 0.757 115.211 114.554 -0.166 0.000 2.786 118 T HA 0.159 4.510 4.350 0.002 0.000 0.283 118 T C -0.051 174.690 174.700 0.069 0.000 0.992 118 T CA -0.486 61.610 62.100 -0.006 0.000 0.954 118 T CB 1.430 70.298 68.868 0.001 0.000 0.934 118 T HN 0.580 nan 8.240 nan 0.000 0.440 119 S N 2.074 117.885 115.700 0.185 0.000 2.600 119 S HA 0.158 4.629 4.470 0.002 0.000 0.265 119 S C 1.896 176.554 174.600 0.097 0.000 1.325 119 S CA -0.006 58.302 58.200 0.179 0.000 1.002 119 S CB 0.504 63.830 63.200 0.208 0.000 0.921 119 S HN 0.780 nan 8.310 nan 0.000 0.554 120 S N 1.587 117.330 115.700 0.071 0.000 2.419 120 S HA -0.159 4.312 4.470 0.002 0.000 0.235 120 S C 1.848 176.476 174.600 0.046 0.000 1.019 120 S CA 1.697 59.926 58.200 0.047 0.000 0.982 120 S CB -1.636 61.585 63.200 0.035 0.000 0.789 120 S HN 1.034 nan 8.310 nan 0.000 0.490 121 T N -2.435 112.150 114.554 0.051 0.000 3.072 121 T HA 0.398 4.749 4.350 0.002 0.000 0.266 121 T C 1.680 176.413 174.700 0.055 0.000 1.127 121 T CA 1.032 63.159 62.100 0.044 0.000 1.107 121 T CB -0.520 68.370 68.868 0.037 0.000 0.910 121 T HN 1.250 nan 8.240 nan 0.000 0.513 122 G N 0.526 109.369 108.800 0.073 0.000 2.195 122 G HA2 -0.180 3.781 3.960 0.002 0.000 0.224 122 G HA3 -0.180 3.781 3.960 0.002 0.000 0.224 122 G C -0.119 174.851 174.900 0.116 0.000 0.990 122 G CA -0.114 45.036 45.100 0.083 0.000 0.639 122 G HN 0.747 nan 8.290 nan 0.000 0.514 123 L N 2.042 123.345 121.223 0.133 0.000 2.540 123 L HA 0.530 4.871 4.340 0.002 0.000 0.276 123 L C 0.434 177.460 176.870 0.259 0.000 1.212 123 L CA 0.030 54.981 54.840 0.186 0.000 0.893 123 L CB 1.082 43.241 42.059 0.168 0.000 1.138 123 L HN 0.175 nan 8.230 nan 0.000 0.491 124 V N 7.306 127.386 119.914 0.276 0.000 2.398 124 V HA 0.471 4.592 4.120 0.002 0.000 0.286 124 V C -0.562 175.770 176.094 0.397 0.000 1.026 124 V CA -0.457 62.011 62.300 0.280 0.000 0.868 124 V CB 0.764 32.779 31.823 0.319 0.000 0.982 124 V HN 0.773 nan 8.190 nan 0.000 0.443 125 Y N 1.768 122.179 120.300 0.184 0.000 2.588 125 Y HA 0.782 5.333 4.550 0.002 0.000 0.343 125 Y C -0.716 175.274 175.900 0.150 0.000 1.065 125 Y CA -1.355 56.856 58.100 0.184 0.000 1.038 125 Y CB 1.911 40.421 38.460 0.084 0.000 1.297 125 Y HN 0.529 nan 8.280 nan 0.000 0.467 126 Q N 2.507 122.489 119.800 0.303 0.000 2.294 126 Q HA 0.539 4.880 4.340 0.002 0.000 0.264 126 Q C -1.964 174.148 176.000 0.187 0.000 0.992 126 Q CA -0.778 55.120 55.803 0.158 0.000 0.747 126 Q CB 2.266 31.123 28.738 0.198 0.000 1.262 126 Q HN 0.836 nan 8.270 nan 0.000 0.452 127 V N 4.723 124.734 119.914 0.161 0.000 2.521 127 V HA 0.036 4.157 4.120 0.002 0.000 0.286 127 V C 0.895 177.036 176.094 0.078 0.000 1.034 127 V CA 0.248 62.623 62.300 0.125 0.000 1.045 127 V CB 1.258 33.149 31.823 0.114 0.000 0.974 127 V HN 0.768 nan 8.190 nan 0.000 0.480 128 V N 3.723 123.678 119.914 0.069 0.000 3.085 128 V HA 0.213 4.334 4.120 0.002 0.000 0.245 128 V C 0.654 176.771 176.094 0.037 0.000 1.114 128 V CA 0.753 63.086 62.300 0.054 0.000 1.108 128 V CB -0.012 31.848 31.823 0.061 0.000 0.798 128 V HN 0.893 nan 8.190 nan 0.000 0.471 129 E N -0.943 119.276 120.200 0.032 0.000 2.290 129 E HA 0.558 4.909 4.350 0.002 0.000 0.274 129 E C 0.332 176.943 176.600 0.018 0.000 0.889 129 E CA 0.228 56.641 56.400 0.022 0.000 0.760 129 E CB 2.257 31.967 29.700 0.018 0.000 1.206 129 E HN 0.074 nan 8.360 nan 0.000 0.419 130 A N 2.912 125.741 122.820 0.015 0.000 1.930 130 A HA 0.248 4.569 4.320 0.002 0.000 0.217 130 A C 1.076 178.662 177.584 0.004 0.000 1.175 130 A CA 1.436 53.480 52.037 0.012 0.000 0.627 130 A CB -0.579 18.428 19.000 0.011 0.000 0.815 130 A HN 0.918 nan 8.150 nan 0.000 0.443 131 G N -2.307 106.494 108.800 0.002 0.000 2.705 131 G HA2 -0.063 3.898 3.960 0.002 0.000 0.686 131 G HA3 -0.063 3.898 3.960 0.002 0.000 0.686 131 G C -0.092 174.806 174.900 -0.004 0.000 1.285 131 G CA 0.139 45.236 45.100 -0.003 0.000 0.800 131 G HN 0.327 nan 8.290 nan 0.000 0.611 132 K N 0.398 120.796 120.400 -0.005 0.000 2.440 132 K HA 0.371 4.692 4.320 0.002 0.000 0.207 132 K C 1.930 178.527 176.600 -0.006 0.000 1.112 132 K CA 1.004 57.288 56.287 -0.004 0.000 1.036 132 K CB 0.476 32.974 32.500 -0.003 0.000 0.935 132 K HN 0.862 nan 8.250 nan 0.000 0.564 133 G N 0.166 108.960 108.800 -0.009 0.000 2.935 133 G HA2 0.061 4.022 3.960 0.002 0.000 0.157 133 G HA3 0.061 4.022 3.960 0.002 0.000 0.157 133 G C -0.374 174.519 174.900 -0.011 0.000 1.712 133 G CA 0.121 45.215 45.100 -0.010 0.000 1.071 133 G HN 0.166 nan 8.290 nan 0.000 0.539 134 E N -1.794 118.397 120.200 -0.014 0.000 2.370 134 E HA 0.668 5.019 4.350 0.002 0.000 0.259 134 E C -0.520 176.068 176.600 -0.020 0.000 0.947 134 E CA -0.541 55.851 56.400 -0.015 0.000 0.809 134 E CB 1.662 31.355 29.700 -0.013 0.000 1.300 134 E HN 0.586 nan 8.360 nan 0.000 0.419 135 A N 1.932 124.739 122.820 -0.022 0.000 2.312 135 A HA 0.653 4.974 4.320 0.002 0.000 0.326 135 A C -2.316 175.252 177.584 -0.027 0.000 1.172 135 A CA -1.531 50.489 52.037 -0.029 0.000 0.821 135 A CB 0.379 19.359 19.000 -0.033 0.000 1.166 135 A HN 0.516 nan 8.150 nan 0.000 0.493 136 P HA 0.245 nan 4.420 nan 0.000 0.272 136 P C -0.847 176.444 177.300 -0.016 0.000 1.230 136 P CA 0.069 63.155 63.100 -0.023 0.000 0.788 136 P CB 0.732 32.417 31.700 -0.025 0.000 0.949 137 K N 1.053 121.449 120.400 -0.006 0.000 2.395 137 K HA 0.212 4.533 4.320 0.002 0.000 0.245 137 K C 0.718 177.325 176.600 0.011 0.000 1.017 137 K CA -0.682 55.604 56.287 -0.001 0.000 0.852 137 K CB 0.740 33.238 32.500 -0.002 0.000 1.311 137 K HN 0.156 nan 8.250 nan 0.000 0.452 138 D N 0.702 121.109 120.400 0.013 0.000 2.149 138 D HA -0.193 4.448 4.640 0.002 0.000 0.194 138 D C 1.505 177.824 176.300 0.032 0.000 1.001 138 D CA 2.025 56.040 54.000 0.024 0.000 0.849 138 D CB -0.066 40.743 40.800 0.015 0.000 0.939 138 D HN 0.542 nan 8.370 nan 0.000 0.449 139 S N -0.380 115.333 115.700 0.022 0.000 2.603 139 S HA -0.002 4.469 4.470 0.002 0.000 0.220 139 S C 0.319 174.933 174.600 0.025 0.000 0.967 139 S CA -0.255 57.959 58.200 0.024 0.000 0.920 139 S CB 0.077 63.286 63.200 0.015 0.000 0.773 139 S HN -0.030 nan 8.310 nan 0.000 0.529 140 D N 2.406 122.819 120.400 0.022 0.000 2.304 140 D HA 0.290 4.931 4.640 0.002 0.000 0.247 140 D C -0.338 175.972 176.300 0.015 0.000 1.089 140 D CA 0.324 54.331 54.000 0.012 0.000 0.910 140 D CB 1.280 42.079 40.800 -0.001 0.000 1.199 140 D HN 0.049 nan 8.370 nan 0.000 0.426 141 T N 0.856 115.406 114.554 -0.006 0.000 2.806 141 T HA 0.417 4.768 4.350 0.002 0.000 0.290 141 T C 0.141 174.783 174.700 -0.096 0.000 0.966 141 T CA -0.619 61.461 62.100 -0.034 0.000 1.060 141 T CB 0.761 69.614 68.868 -0.024 0.000 0.927 141 T HN 0.204 nan 8.240 nan 0.000 0.485 142 V N 1.724 121.510 119.914 -0.213 0.000 2.815 142 V HA 0.880 5.001 4.120 0.002 0.000 0.314 142 V C -0.503 175.388 176.094 -0.339 0.000 1.064 142 V CA -0.879 61.272 62.300 -0.249 0.000 0.952 142 V CB 1.826 33.502 31.823 -0.245 0.000 1.020 142 V HN 0.542 nan 8.190 nan 0.000 0.439 143 V N 4.024 123.821 119.914 -0.194 0.000 2.495 143 V HA 0.809 4.930 4.120 0.002 0.000 0.298 143 V C -0.092 175.963 176.094 -0.066 0.000 1.031 143 V CA -0.080 62.139 62.300 -0.134 0.000 0.871 143 V CB 1.529 33.313 31.823 -0.065 0.000 0.988 143 V HN 1.241 nan 8.190 nan 0.000 0.432 144 V N 1.739 121.662 119.914 0.016 0.000 3.049 144 V HA 0.742 4.863 4.120 0.002 0.000 0.309 144 V C -0.986 175.234 176.094 0.210 0.000 1.148 144 V CA -0.843 61.532 62.300 0.124 0.000 0.990 144 V CB 2.553 34.513 31.823 0.228 0.000 1.039 144 V HN 0.675 nan 8.190 nan 0.000 0.430 145 N N 1.957 120.768 118.700 0.185 0.000 2.456 145 N HA 0.790 5.531 4.740 0.002 0.000 0.296 145 N C -1.097 174.601 175.510 0.313 0.000 1.102 145 N CA -0.096 53.050 53.050 0.159 0.000 0.924 145 N CB 1.720 40.255 38.487 0.080 0.000 1.186 145 N HN 1.031 nan 8.380 nan 0.000 0.492 146 Y N -1.692 118.723 120.300 0.191 0.000 2.677 146 Y HA 0.537 5.087 4.550 0.001 0.000 0.334 146 Y C -1.402 174.620 175.900 0.202 0.000 1.196 146 Y CA -1.151 57.103 58.100 0.257 0.000 1.059 146 Y CB 1.442 40.186 38.460 0.473 0.000 1.315 146 Y HN 0.293 nan 8.280 nan 0.000 0.455 147 K N 1.577 122.229 120.400 0.420 0.000 2.535 147 K HA 0.692 5.013 4.320 0.002 0.000 0.250 147 K C -1.444 175.247 176.600 0.152 0.000 0.948 147 K CA -0.664 55.720 56.287 0.162 0.000 0.796 147 K CB 1.961 34.483 32.500 0.036 0.000 1.216 147 K HN 1.218 nan 8.250 nan 0.000 0.432 148 G N 1.708 110.403 108.800 -0.174 0.000 2.495 148 G HA2 0.617 4.578 3.960 0.002 0.000 0.318 148 G HA3 0.617 4.578 3.960 0.002 0.000 0.318 148 G C -0.748 173.479 174.900 -1.121 0.000 1.257 148 G CA -0.498 44.091 45.100 -0.851 0.000 0.962 148 G HN 0.602 nan 8.290 nan 0.000 0.483 149 T N -0.877 113.219 114.554 -0.763 0.000 2.838 149 T HA 0.709 5.060 4.350 0.002 0.000 0.292 149 T C -0.037 174.642 174.700 -0.035 0.000 1.113 149 T CA -0.861 60.973 62.100 -0.443 0.000 1.008 149 T CB 1.141 69.860 68.868 -0.249 0.000 1.259 149 T HN 0.371 nan 8.240 nan 0.000 0.520 150 L N 1.171 122.439 121.223 0.075 0.000 2.454 150 L HA 0.450 4.791 4.340 0.002 0.000 0.256 150 L C 2.180 178.963 176.870 -0.145 0.000 1.136 150 L CA -1.052 53.805 54.840 0.028 0.000 0.804 150 L CB 0.431 42.512 42.059 0.036 0.000 1.181 150 L HN 0.826 nan 8.230 nan 0.000 0.469 151 I N -1.869 118.557 120.570 -0.240 0.000 2.756 151 I HA -0.168 4.002 4.170 0.002 0.000 0.262 151 I C 1.378 177.353 176.117 -0.237 0.000 1.225 151 I CA 0.993 62.016 61.300 -0.462 0.000 1.472 151 I CB -0.488 37.163 38.000 -0.583 0.000 1.094 151 I HN 0.704 nan 8.210 nan 0.000 0.454 152 D N 1.282 121.612 120.400 -0.117 0.000 2.349 152 D HA 0.086 4.726 4.640 0.002 0.000 0.224 152 D C 1.730 178.001 176.300 -0.048 0.000 1.029 152 D CA 0.653 54.619 54.000 -0.055 0.000 0.879 152 D CB -0.146 40.637 40.800 -0.028 0.000 0.906 152 D HN 0.534 nan 8.370 nan 0.000 0.528 153 G N 0.040 108.792 108.800 -0.079 0.000 2.176 153 G HA2 -0.297 3.664 3.960 0.002 0.000 0.253 153 G HA3 -0.297 3.664 3.960 0.002 0.000 0.253 153 G C 0.133 174.995 174.900 -0.064 0.000 0.979 153 G CA 0.037 45.097 45.100 -0.067 0.000 0.641 153 G HN 0.445 nan 8.290 nan 0.000 0.530 154 K N 1.277 121.649 120.400 -0.047 0.000 2.205 154 K HA 0.428 4.749 4.320 0.002 0.000 0.279 154 K C 0.631 177.197 176.600 -0.055 0.000 1.027 154 K CA -0.141 56.126 56.287 -0.034 0.000 0.932 154 K CB 0.786 33.283 32.500 -0.005 0.000 1.032 154 K HN 0.649 nan 8.250 nan 0.000 0.466 155 E N 2.566 122.709 120.200 -0.094 0.000 2.277 155 E HA 0.133 4.484 4.350 0.002 0.000 0.274 155 E C -0.193 176.335 176.600 -0.120 0.000 1.022 155 E CA -0.547 55.722 56.400 -0.220 0.000 0.853 155 E CB 0.458 30.029 29.700 -0.215 0.000 1.086 155 E HN 0.571 nan 8.360 nan 0.000 0.397 156 F N -0.554 119.375 119.950 -0.034 0.000 2.740 156 F HA 0.519 5.047 4.527 0.002 0.000 0.304 156 F C -0.224 175.594 175.800 0.030 0.000 1.098 156 F CA -0.643 57.348 58.000 -0.016 0.000 1.258 156 F CB 0.645 39.626 39.000 -0.032 0.000 1.061 156 F HN 0.247 nan 8.300 nan 0.000 0.598 157 D N 0.016 120.290 120.400 -0.209 0.000 2.753 157 D HA 0.409 5.050 4.640 0.002 0.000 0.224 157 D C -0.358 175.901 176.300 -0.068 0.000 1.213 157 D CA 0.262 54.298 54.000 0.059 0.000 0.833 157 D CB 1.759 42.840 40.800 0.469 0.000 1.607 157 D HN 0.089 nan 8.370 nan 0.000 0.463 158 N N 0.122 118.743 118.700 -0.131 0.000 2.184 158 N HA 0.172 4.913 4.740 0.002 0.000 0.234 158 N C 1.183 176.453 175.510 -0.399 0.000 1.282 158 N CA 0.817 53.734 53.050 -0.221 0.000 0.877 158 N CB 0.402 38.809 38.487 -0.132 0.000 1.184 158 N HN 0.429 nan 8.380 nan 0.000 0.510 159 S N -1.123 114.131 115.700 -0.743 0.000 3.090 159 S HA -0.523 3.948 4.470 0.002 0.000 0.533 159 S C 2.048 176.502 174.600 -0.242 0.000 0.943 159 S CA 3.988 61.847 58.200 -0.569 0.000 3.362 159 S CB -2.218 60.556 63.200 -0.710 0.000 2.320 159 S HN 2.108 nan 8.310 nan 0.000 0.523 160 Y N 0.314 120.501 120.300 -0.188 0.000 2.066 160 Y HA -0.312 4.239 4.550 0.002 0.000 0.235 160 Y C 3.813 179.669 175.900 -0.074 0.000 1.262 160 Y CA 4.110 62.153 58.100 -0.095 0.000 1.032 160 Y CB -2.214 nan 38.460 nan 0.000 0.832 160 Y HN 1.497 nan 8.280 nan 0.000 0.520 161 T N -0.022 114.486 114.554 -0.077 0.000 2.881 161 T HA 0.072 4.423 4.350 0.002 0.000 0.270 161 T C 2.069 176.743 174.700 -0.043 0.000 1.068 161 T CA 3.333 65.402 62.100 -0.052 0.000 1.131 161 T CB -0.834 nan 68.868 nan 0.000 0.871 161 T HN 1.204 nan 8.240 nan 0.000 0.479 162 R N 0.749 121.216 120.500 -0.056 0.000 2.397 162 R HA 0.333 4.674 4.340 0.002 0.000 0.213 162 R C 2.378 178.666 176.300 -0.019 0.000 1.102 162 R CA 1.299 57.380 56.100 -0.032 0.000 1.040 162 R CB -1.635 nan 30.300 nan 0.000 0.844 162 R HN 1.625 nan 8.270 nan 0.000 0.478 163 G N -1.086 107.699 108.800 -0.025 0.000 2.179 163 G HA2 -0.305 3.656 3.960 0.002 0.000 0.260 163 G HA3 -0.305 3.656 3.960 0.002 0.000 0.260 163 G C 0.001 174.895 174.900 -0.010 0.000 0.977 163 G CA 1.027 46.118 45.100 -0.014 0.000 0.641 163 G HN 1.207 nan 8.290 nan 0.000 0.533 164 E N -0.219 119.972 120.200 -0.014 0.000 2.396 164 E HA 0.585 4.936 4.350 0.002 0.000 0.280 164 E C -3.055 173.544 176.600 -0.003 0.000 1.065 164 E CA -1.417 54.983 56.400 -0.001 0.000 0.831 164 E CB 2.056 31.763 29.700 0.013 0.000 1.272 164 E HN 0.086 nan 8.360 nan 0.000 0.443 165 P HA 0.314 nan 4.420 nan 0.000 0.278 165 P C -1.076 176.280 177.300 0.094 0.000 1.266 165 P CA -0.587 62.542 63.100 0.047 0.000 0.807 165 P CB 0.891 32.618 31.700 0.045 0.000 1.094 166 L N 0.524 121.853 121.223 0.178 0.000 2.342 166 L HA 0.503 4.844 4.340 0.002 0.000 0.271 166 L C 0.292 177.214 176.870 0.088 0.000 1.008 166 L CA -0.144 54.827 54.840 0.219 0.000 0.818 166 L CB 1.582 43.906 42.059 0.441 0.000 1.296 166 L HN 0.564 nan 8.230 nan 0.000 0.427 167 S N 1.925 117.659 115.700 0.057 0.000 2.557 167 S HA 0.922 5.393 4.470 0.002 0.000 0.291 167 S C -0.950 173.649 174.600 -0.003 0.000 1.116 167 S CA -0.554 57.574 58.200 -0.121 0.000 0.992 167 S CB 1.330 64.496 63.200 -0.057 0.000 1.028 167 S HN 0.431 nan 8.310 nan 0.000 0.484 168 F N -0.973 119.013 119.950 0.060 0.000 2.693 168 F HA 0.658 5.186 4.527 0.002 0.000 0.309 168 F C -0.648 175.174 175.800 0.037 0.000 1.129 168 F CA -1.406 56.617 58.000 0.038 0.000 0.948 168 F CB 1.069 40.081 39.000 0.020 0.000 1.315 168 F HN 0.740 nan 8.300 nan 0.000 0.447 169 R N 1.320 122.002 120.500 0.303 0.000 2.590 169 R HA 0.357 4.698 4.340 0.002 0.000 0.274 169 R C 0.660 177.158 176.300 0.331 0.000 1.061 169 R CA -0.430 55.795 56.100 0.209 0.000 1.081 169 R CB 0.827 31.200 30.300 0.121 0.000 0.984 169 R HN 0.907 nan 8.270 nan 0.000 0.448 170 L N 3.295 124.659 121.223 0.234 0.000 2.313 170 L HA -0.067 4.274 4.340 0.002 0.000 0.214 170 L C 1.417 178.380 176.870 0.154 0.000 1.119 170 L CA 1.699 56.696 54.840 0.262 0.000 0.809 170 L CB -0.257 41.900 42.059 0.165 0.000 0.933 170 L HN 0.842 nan 8.230 nan 0.000 0.449 171 D N -1.998 118.458 120.400 0.092 0.000 2.347 171 D HA -0.048 4.593 4.640 0.002 0.000 0.213 171 D C 1.888 178.197 176.300 0.015 0.000 0.985 171 D CA 0.877 54.903 54.000 0.044 0.000 0.879 171 D CB -0.261 40.556 40.800 0.030 0.000 0.919 171 D HN 0.324 nan 8.370 nan 0.000 0.526 172 G N 1.355 110.165 108.800 0.016 0.000 2.394 172 G HA2 -0.009 3.952 3.960 0.002 0.000 0.215 172 G HA3 -0.009 3.952 3.960 0.002 0.000 0.215 172 G C 1.095 175.927 174.900 -0.115 0.000 1.165 172 G CA 1.218 46.295 45.100 -0.038 0.000 0.784 172 G HN 0.347 nan 8.290 nan 0.000 0.535 173 V N 0.339 120.145 119.914 -0.180 0.000 3.319 173 V HA 0.454 4.575 4.120 0.002 0.000 0.303 173 V C 0.940 176.911 176.094 -0.206 0.000 1.094 173 V CA -1.451 60.663 62.300 -0.309 0.000 1.106 173 V CB 0.608 32.109 31.823 -0.536 0.000 1.099 173 V HN 0.464 nan 8.190 nan 0.000 0.476 174 I N -1.244 119.155 120.570 -0.286 0.000 2.815 174 I HA 0.194 4.365 4.170 0.002 0.000 0.291 174 I C -1.591 174.467 176.117 -0.098 0.000 1.209 174 I CA -0.992 60.160 61.300 -0.247 0.000 1.431 174 I CB -0.497 37.246 38.000 -0.428 0.000 1.351 174 I HN 0.390 nan 8.210 nan 0.000 0.585 175 P HA -0.131 nan 4.420 nan 0.000 0.215 175 P C 1.714 179.020 177.300 0.009 0.000 1.157 175 P CA 1.933 65.019 63.100 -0.024 0.000 0.868 175 P CB -0.096 31.582 31.700 -0.036 0.000 0.788 176 G N -1.446 107.361 108.800 0.013 0.000 2.547 176 G HA2 -0.277 3.684 3.960 0.002 0.000 0.221 176 G HA3 -0.277 3.684 3.960 0.002 0.000 0.221 176 G C 1.312 176.256 174.900 0.074 0.000 1.140 176 G CA 0.897 46.028 45.100 0.052 0.000 0.760 176 G HN 0.231 nan 8.290 nan 0.000 0.583 177 W N 1.349 122.549 121.300 -0.167 0.000 2.407 177 W HA 0.012 4.673 4.660 0.002 0.000 0.305 177 W C 3.280 179.721 176.519 -0.129 0.000 1.196 177 W CA 2.335 59.561 57.345 -0.199 0.000 1.311 177 W CB -0.790 28.493 29.460 -0.295 0.000 1.135 177 W HN 0.272 nan 8.180 nan 0.000 0.514 178 T N -2.297 112.344 114.554 0.145 0.000 2.833 178 T HA -0.246 4.105 4.350 0.002 0.000 0.269 178 T C 1.594 176.288 174.700 -0.010 0.000 1.054 178 T CA 1.581 63.729 62.100 0.081 0.000 1.135 178 T CB -0.486 68.418 68.868 0.060 0.000 0.869 178 T HN 0.342 nan 8.240 nan 0.000 0.466 179 E N 1.444 121.623 120.200 -0.034 0.000 2.072 179 E HA -0.029 4.322 4.350 0.002 0.000 0.191 179 E C 2.517 179.015 176.600 -0.171 0.000 0.985 179 E CA 1.107 57.456 56.400 -0.084 0.000 0.801 179 E CB -0.872 28.786 29.700 -0.070 0.000 0.750 179 E HN 0.614 nan 8.360 nan 0.000 0.452 180 G N 1.455 110.134 108.800 -0.201 0.000 2.440 180 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 180 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 180 G C 1.571 176.287 174.900 -0.306 0.000 1.154 180 G CA 0.534 45.451 45.100 -0.306 0.000 0.767 180 G HN 0.255 nan 8.290 nan 0.000 0.552 181 L N -0.328 120.730 121.223 -0.275 0.000 2.465 181 L HA 0.070 4.411 4.340 0.002 0.000 0.224 181 L C 2.430 179.209 176.870 -0.151 0.000 1.145 181 L CA 0.625 55.327 54.840 -0.230 0.000 0.834 181 L CB -0.049 41.892 42.059 -0.196 0.000 0.944 181 L HN 0.240 nan 8.230 nan 0.000 0.451 182 K N -0.567 119.746 120.400 -0.145 0.000 2.444 182 K HA 0.017 4.338 4.320 0.002 0.000 0.193 182 K C 1.159 177.681 176.600 -0.129 0.000 1.024 182 K CA 0.090 56.312 56.287 -0.110 0.000 1.077 182 K CB 0.155 32.603 32.500 -0.085 0.000 0.833 182 K HN 0.203 nan 8.250 nan 0.000 0.517 183 N N 0.978 119.564 118.700 -0.191 0.000 2.398 183 N HA 0.073 4.814 4.740 0.002 0.000 0.188 183 N C 0.422 175.880 175.510 -0.088 0.000 1.122 183 N CA 0.476 53.416 53.050 -0.183 0.000 0.866 183 N CB 0.257 38.499 38.487 -0.408 0.000 0.970 183 N HN 0.304 nan 8.380 nan 0.000 0.462 184 I N -3.155 117.364 120.570 -0.085 0.000 3.322 184 I HA 0.537 4.708 4.170 0.002 0.000 0.313 184 I C -0.614 175.475 176.117 -0.046 0.000 1.129 184 I CA -1.090 60.181 61.300 -0.048 0.000 0.963 184 I CB 1.877 39.850 38.000 -0.044 0.000 1.273 184 I HN -0.388 nan 8.210 nan 0.000 0.473 185 K N 0.565 120.947 120.400 -0.031 0.000 2.306 185 K HA 0.420 4.741 4.320 0.002 0.000 0.236 185 K C -0.920 175.664 176.600 -0.027 0.000 1.013 185 K CA -1.088 55.183 56.287 -0.028 0.000 0.857 185 K CB 1.538 34.027 32.500 -0.018 0.000 1.214 185 K HN 0.467 nan 8.250 nan 0.000 0.449 186 K N 0.503 120.888 120.400 -0.025 0.000 2.511 186 K HA -0.121 4.200 4.320 0.002 0.000 0.277 186 K C 0.510 177.101 176.600 -0.016 0.000 1.025 186 K CA 1.594 57.867 56.287 -0.023 0.000 1.112 186 K CB -0.281 32.207 32.500 -0.020 0.000 0.859 186 K HN 0.792 nan 8.250 nan 0.000 0.485 187 G N 2.278 111.070 108.800 -0.014 0.000 2.175 187 G HA2 -0.210 3.751 3.960 0.002 0.000 0.244 187 G HA3 -0.210 3.751 3.960 0.002 0.000 0.244 187 G C 0.315 175.212 174.900 -0.005 0.000 0.982 187 G CA -0.134 44.962 45.100 -0.007 0.000 0.641 187 G HN 0.970 nan 8.290 nan 0.000 0.527 188 G N -0.522 108.271 108.800 -0.011 0.000 2.528 188 G HA2 0.633 4.594 3.960 0.002 0.000 0.289 188 G HA3 0.633 4.594 3.960 0.002 0.000 0.289 188 G C -0.330 174.567 174.900 -0.004 0.000 1.192 188 G CA -0.460 44.636 45.100 -0.007 0.000 0.921 188 G HN 0.406 nan 8.290 nan 0.000 0.512 189 K N -0.421 119.983 120.400 0.006 0.000 2.468 189 K HA 0.597 4.918 4.320 0.002 0.000 0.252 189 K C -1.343 175.272 176.600 0.025 0.000 0.932 189 K CA -0.530 55.767 56.287 0.016 0.000 0.794 189 K CB 2.848 35.367 32.500 0.031 0.000 1.241 189 K HN 0.406 nan 8.250 nan 0.000 0.428 190 I N 1.752 122.334 120.570 0.020 0.000 2.752 190 I HA 0.331 4.502 4.170 0.002 0.000 0.295 190 I C -1.791 174.368 176.117 0.071 0.000 1.219 190 I CA -0.851 60.476 61.300 0.046 0.000 1.030 190 I CB 2.068 40.068 38.000 0.000 0.000 1.259 190 I HN 0.484 nan 8.210 nan 0.000 0.423 191 K N 7.397 127.880 120.400 0.139 0.000 2.213 191 K HA 0.662 4.983 4.320 0.002 0.000 0.270 191 K C -1.997 174.719 176.600 0.194 0.000 1.002 191 K CA -0.293 56.088 56.287 0.157 0.000 0.868 191 K CB 1.113 33.722 32.500 0.182 0.000 1.093 191 K HN 0.574 nan 8.250 nan 0.000 0.454 192 L N 4.307 125.633 121.223 0.172 0.000 2.341 192 L HA 0.565 4.906 4.340 0.002 0.000 0.278 192 L C -0.957 176.051 176.870 0.229 0.000 1.005 192 L CA -1.440 53.521 54.840 0.201 0.000 0.818 192 L CB 2.056 44.175 42.059 0.100 0.000 1.259 192 L HN 0.350 nan 8.230 nan 0.000 0.418 193 V N 4.799 124.851 119.914 0.231 0.000 2.349 193 V HA 0.436 4.557 4.120 0.002 0.000 0.284 193 V C -0.087 176.144 176.094 0.230 0.000 1.014 193 V CA -0.228 62.195 62.300 0.205 0.000 0.826 193 V CB 1.661 33.597 31.823 0.188 0.000 1.009 193 V HN 0.511 nan 8.190 nan 0.000 0.431 194 I N 7.358 128.065 120.570 0.228 0.000 2.362 194 I HA 0.424 4.595 4.170 0.002 0.000 0.289 194 I C -2.442 173.759 176.117 0.140 0.000 0.994 194 I CA -2.149 59.267 61.300 0.193 0.000 1.158 194 I CB 2.200 40.345 38.000 0.241 0.000 1.315 194 I HN 0.381 nan 8.210 nan 0.000 0.451 195 P HA 0.163 nan 4.420 nan 0.000 0.272 195 P C -2.088 175.241 177.300 0.048 0.000 1.223 195 P CA -1.394 61.754 63.100 0.080 0.000 0.784 195 P CB 0.113 31.858 31.700 0.075 0.000 0.923 196 P HA -0.220 nan 4.420 nan 0.000 0.216 196 P C 1.319 178.612 177.300 -0.010 0.000 1.150 196 P CA 1.616 64.725 63.100 0.014 0.000 0.843 196 P CB -0.317 31.395 31.700 0.021 0.000 0.787 197 E N -0.273 119.928 120.200 0.000 0.000 2.338 197 E HA -0.133 4.218 4.350 0.002 0.000 0.197 197 E C 1.171 177.754 176.600 -0.028 0.000 1.007 197 E CA 0.996 57.390 56.400 -0.010 0.000 0.849 197 E CB -0.849 28.853 29.700 0.003 0.000 0.774 197 E HN 0.239 nan 8.360 nan 0.000 0.506 198 L N 0.020 121.227 121.223 -0.026 0.000 2.667 198 L HA 0.339 4.680 4.340 0.002 0.000 0.232 198 L C 0.967 177.771 176.870 -0.109 0.000 1.138 198 L CA 0.354 55.171 54.840 -0.039 0.000 0.921 198 L CB 0.606 42.670 42.059 0.008 0.000 1.180 198 L HN 0.260 nan 8.230 nan 0.000 0.487 199 A N -2.182 120.538 122.820 -0.167 0.000 2.841 199 A HA 0.332 4.653 4.320 0.002 0.000 0.188 199 A C 0.135 177.389 177.584 -0.550 0.000 1.149 199 A CA -0.077 51.723 52.037 -0.395 0.000 1.384 199 A CB -0.175 18.692 19.000 -0.221 0.000 1.874 199 A HN 0.039 nan 8.150 nan 0.000 0.643 200 Y N 1.184 121.454 120.300 -0.049 0.000 2.485 200 Y HA 0.441 4.992 4.550 0.002 0.000 0.260 200 Y C 1.563 177.432 175.900 -0.052 0.000 1.173 200 Y CA 0.264 58.323 58.100 -0.068 0.000 1.252 200 Y CB -0.170 38.228 38.460 -0.103 0.000 1.123 200 Y HN 1.090 nan 8.280 nan 0.000 0.524 201 G N 1.339 110.161 108.800 0.037 0.000 2.698 201 G HA2 -0.378 3.583 3.960 0.002 0.000 0.233 201 G HA3 -0.378 3.583 3.960 0.002 0.000 0.233 201 G C 0.959 175.876 174.900 0.027 0.000 1.352 201 G CA 0.132 45.246 45.100 0.023 0.000 0.879 201 G HN 0.458 nan 8.290 nan 0.000 0.567 202 K N -0.731 119.678 120.400 0.015 0.000 2.228 202 K HA 0.476 4.797 4.320 0.002 0.000 0.202 202 K C 2.600 179.202 176.600 0.004 0.000 1.051 202 K CA 1.929 58.221 56.287 0.008 0.000 0.960 202 K CB -0.114 32.388 32.500 0.004 0.000 0.743 202 K HN 1.161 nan 8.250 nan 0.000 0.458 203 A N 1.678 124.502 122.820 0.008 0.000 1.840 203 A HA 0.278 4.599 4.320 0.002 0.000 0.214 203 A C 1.371 178.950 177.584 -0.007 0.000 1.198 203 A CA 1.279 53.315 52.037 -0.002 0.000 0.608 203 A CB -1.281 17.720 19.000 0.001 0.000 0.839 203 A HN 0.685 nan 8.150 nan 0.000 0.443 204 G N -2.225 106.585 108.800 0.018 0.000 2.725 204 G HA2 0.206 4.167 3.960 0.002 0.000 0.220 204 G HA3 0.206 4.167 3.960 0.002 0.000 0.220 204 G C -0.130 174.725 174.900 -0.076 0.000 1.357 204 G CA 0.315 45.413 45.100 -0.003 0.000 0.866 204 G HN 2.003 nan 8.290 nan 0.000 0.548 205 V N -4.304 115.491 119.914 -0.199 0.000 3.159 205 V HA 0.861 4.982 4.120 0.002 0.000 0.308 205 V C -2.661 173.295 176.094 -0.230 0.000 1.190 205 V CA -1.987 60.163 62.300 -0.251 0.000 1.037 205 V CB 1.692 33.250 31.823 -0.443 0.000 1.060 205 V HN 0.844 nan 8.190 nan 0.000 0.437 206 P HA 0.299 nan 4.420 nan 0.000 0.256 206 P C 0.976 178.178 177.300 -0.164 0.000 1.173 206 P CA 2.169 65.185 63.100 -0.139 0.000 0.768 206 P CB 0.262 31.895 31.700 -0.112 0.000 0.758 207 G N 3.307 112.028 108.800 -0.133 0.000 2.279 207 G HA2 -0.183 3.778 3.960 0.002 0.000 0.223 207 G HA3 -0.183 3.778 3.960 0.002 0.000 0.223 207 G C 0.021 174.820 174.900 -0.167 0.000 1.015 207 G CA -0.496 44.532 45.100 -0.120 0.000 0.621 207 G HN 0.483 nan 8.290 nan 0.000 0.506 208 I N 2.855 123.277 120.570 -0.246 0.000 2.330 208 I HA 0.373 4.544 4.170 0.002 0.000 0.289 208 I C -2.131 173.895 176.117 -0.152 0.000 1.001 208 I CA -2.456 58.686 61.300 -0.264 0.000 1.193 208 I CB 1.060 38.829 38.000 -0.386 0.000 1.345 208 I HN -0.095 nan 8.210 nan 0.000 0.461 209 P HA 0.175 nan 4.420 nan 0.000 0.270 209 P C -2.461 174.810 177.300 -0.048 0.000 1.223 209 P CA -1.017 62.044 63.100 -0.065 0.000 0.785 209 P CB -0.373 31.300 31.700 -0.046 0.000 0.923 210 P HA -0.095 nan 4.420 nan 0.000 0.266 210 P C -0.144 177.151 177.300 -0.007 0.000 1.195 210 P CA 0.489 63.579 63.100 -0.017 0.000 0.768 210 P CB -0.046 31.643 31.700 -0.017 0.000 0.838 211 N N -0.664 118.039 118.700 0.005 0.000 2.716 211 N HA -0.152 4.589 4.740 0.002 0.000 0.250 211 N C -0.681 174.835 175.510 0.010 0.000 1.033 211 N CA 1.102 54.159 53.050 0.011 0.000 0.727 211 N CB -1.571 36.922 38.487 0.009 0.000 0.950 211 N HN 0.476 nan 8.380 nan 0.000 0.541 212 S N -2.137 113.568 115.700 0.007 0.000 2.508 212 S HA 0.517 4.988 4.470 0.002 0.000 0.284 212 S C 0.415 175.023 174.600 0.014 0.000 1.192 212 S CA -0.780 57.419 58.200 -0.002 0.000 1.070 212 S CB 2.051 65.234 63.200 -0.028 0.000 1.004 212 S HN 0.128 nan 8.310 nan 0.000 0.493 213 T N 3.680 118.240 114.554 0.010 0.000 2.851 213 T HA 0.365 4.716 4.350 0.002 0.000 0.298 213 T C -0.093 174.618 174.700 0.019 0.000 0.977 213 T CA -0.268 61.850 62.100 0.030 0.000 1.126 213 T CB -0.149 68.736 68.868 0.028 0.000 0.916 213 T HN 0.457 nan 8.240 nan 0.000 0.529 214 L N 3.353 124.632 121.223 0.092 0.000 2.325 214 L HA 0.657 4.998 4.340 0.002 0.000 0.278 214 L C -0.487 176.445 176.870 0.105 0.000 1.023 214 L CA -1.160 53.756 54.840 0.126 0.000 0.811 214 L CB 1.721 43.957 42.059 0.295 0.000 1.249 214 L HN 0.295 nan 8.230 nan 0.000 0.431 215 V N 2.763 122.637 119.914 -0.066 0.000 2.409 215 V HA 0.452 4.573 4.120 0.002 0.000 0.291 215 V C -0.679 175.299 176.094 -0.193 0.000 1.020 215 V CA -0.370 61.888 62.300 -0.070 0.000 0.848 215 V CB 1.291 33.023 31.823 -0.153 0.000 0.990 215 V HN 0.391 nan 8.190 nan 0.000 0.430 216 F N 1.849 121.870 119.950 0.119 0.000 2.520 216 F HA 0.553 5.081 4.527 0.002 0.000 0.322 216 F C 0.095 175.943 175.800 0.081 0.000 1.103 216 F CA -0.759 57.331 58.000 0.150 0.000 0.926 216 F CB 1.891 41.039 39.000 0.245 0.000 1.154 216 F HN 0.393 nan 8.300 nan 0.000 0.453 217 D N 2.724 123.286 120.400 0.271 0.000 2.232 217 D HA 0.527 5.168 4.640 0.002 0.000 0.242 217 D C -0.710 175.733 176.300 0.238 0.000 1.093 217 D CA 0.027 54.141 54.000 0.190 0.000 0.845 217 D CB 1.915 42.791 40.800 0.127 0.000 1.124 217 D HN 0.089 nan 8.370 nan 0.000 0.467 218 V N 1.876 121.866 119.914 0.128 0.000 2.735 218 V HA 0.395 4.516 4.120 0.002 0.000 0.310 218 V C -0.162 175.957 176.094 0.041 0.000 1.061 218 V CA -0.907 61.443 62.300 0.083 0.000 0.913 218 V CB 2.345 34.067 31.823 -0.168 0.000 1.005 218 V HN 0.443 nan 8.190 nan 0.000 0.428 219 E N 3.116 123.357 120.200 0.069 0.000 2.191 219 E HA 0.520 4.871 4.350 0.002 0.000 0.263 219 E C -1.664 174.948 176.600 0.020 0.000 0.881 219 E CA -0.860 55.562 56.400 0.036 0.000 0.757 219 E CB 1.970 31.699 29.700 0.048 0.000 1.147 219 E HN 0.589 nan 8.360 nan 0.000 0.414 220 L N 6.560 127.774 121.223 -0.014 0.000 2.268 220 L HA 0.257 4.598 4.340 0.002 0.000 0.289 220 L C -0.160 176.698 176.870 -0.019 0.000 1.064 220 L CA 0.174 54.996 54.840 -0.030 0.000 0.824 220 L CB 0.545 42.571 42.059 -0.056 0.000 1.202 220 L HN 0.840 nan 8.230 nan 0.000 0.433 221 L N 2.829 124.044 121.223 -0.013 0.000 2.307 221 L HA 0.294 4.635 4.340 0.002 0.000 0.211 221 L C 0.061 176.919 176.870 -0.020 0.000 1.099 221 L CA 0.343 55.177 54.840 -0.010 0.000 0.816 221 L CB -0.077 41.982 42.059 -0.001 0.000 0.952 221 L HN 0.659 nan 8.230 nan 0.000 0.455 222 D N -2.016 118.363 120.400 -0.035 0.000 2.683 222 D HA 0.407 5.048 4.640 0.002 0.000 0.246 222 D C -1.557 174.713 176.300 -0.051 0.000 1.238 222 D CA -0.214 53.764 54.000 -0.037 0.000 0.759 222 D CB 2.305 43.086 40.800 -0.032 0.000 1.349 222 D HN -0.331 nan 8.370 nan 0.000 0.426 223 V N 2.166 122.056 119.914 -0.041 0.000 2.668 223 V HA 0.550 4.671 4.120 0.002 0.000 0.304 223 V C -0.646 175.430 176.094 -0.030 0.000 1.071 223 V CA -0.700 61.576 62.300 -0.041 0.000 0.894 223 V CB 1.932 33.735 31.823 -0.033 0.000 1.008 223 V HN 0.452 nan 8.190 nan 0.000 0.425 224 K N 5.484 125.866 120.400 -0.030 0.000 2.426 224 K HA 0.601 4.922 4.320 0.002 0.000 0.251 224 K C -2.907 173.686 176.600 -0.012 0.000 0.941 224 K CA -1.832 54.443 56.287 -0.019 0.000 0.808 224 K CB 3.207 35.695 32.500 -0.020 0.000 1.265 224 K HN 0.369 nan 8.250 nan 0.000 0.432 225 P HA 0.062 nan 4.420 nan 0.000 0.277 225 P C -0.752 176.549 177.300 0.002 0.000 1.240 225 P CA -0.389 62.710 63.100 -0.002 0.000 0.798 225 P CB 0.794 32.493 31.700 -0.001 0.000 0.979 226 A N 4.263 127.087 122.820 0.007 0.000 2.546 226 A HA 0.268 4.589 4.320 0.002 0.000 0.243 226 A C -1.080 176.509 177.584 0.008 0.000 1.063 226 A CA -0.640 51.403 52.037 0.011 0.000 0.757 226 A CB -1.539 17.469 19.000 0.013 0.000 0.991 226 A HN 0.503 nan 8.150 nan 0.000 0.503 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.104 63.100 0.007 0.000 0.800 227 P CB 0.000 31.705 31.700 0.008 0.000 0.726