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 1ub3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDLAAHIDHT LLKPTATLEE VAKAAEEALE YGFYGLCIPP SYVAWVRARY DATA SEQUENCE PHAPFRLVTV VGFPLGYQEK EVKALEAALA CARGADEVDM VLHLGRAKAG DATA SEQUENCE DLDYLEAEVR AVREAVPQAV LKVILETGYF SPEEIARLAE AAIRGGADFL DATA SEQUENCE KTSTGFGPRG ASLEDVALLV RVAQGRAQVK AAGGIRDRET ALRMLKAGAS DATA SEQUENCE RLGTSSGVAL V 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 0.000 176.351 176.300 0.086 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 D N 1.478 121.941 120.400 0.105 0.000 2.688 2 D HA 0.192 4.833 4.640 0.002 0.000 0.228 2 D C 0.707 177.120 176.300 0.187 0.000 1.116 2 D CA -0.271 53.797 54.000 0.114 0.000 1.023 2 D CB 0.250 41.099 40.800 0.083 0.000 1.100 2 D HN 0.672 nan 8.370 nan 0.000 0.487 3 L N 1.815 123.145 121.223 0.178 0.000 2.141 3 L HA -0.013 4.328 4.340 0.002 0.000 0.209 3 L C 2.267 179.291 176.870 0.256 0.000 1.094 3 L CA 1.659 56.635 54.840 0.226 0.000 0.763 3 L CB -0.694 41.456 42.059 0.151 0.000 0.908 3 L HN 0.303 nan 8.230 nan 0.000 0.437 4 A N -0.309 122.650 122.820 0.232 0.000 1.978 4 A HA -0.145 4.177 4.320 0.002 0.000 0.220 4 A C 2.347 180.104 177.584 0.289 0.000 1.170 4 A CA 1.577 53.812 52.037 0.331 0.000 0.636 4 A CB -1.089 17.991 19.000 0.132 0.000 0.810 4 A HN 0.546 nan 8.150 nan 0.000 0.448 5 A N -1.932 120.975 122.820 0.145 0.000 2.248 5 A HA -0.080 4.241 4.320 0.002 0.000 0.210 5 A C 1.537 179.029 177.584 -0.153 0.000 1.174 5 A CA 1.168 53.228 52.037 0.039 0.000 0.750 5 A CB -0.609 18.335 19.000 -0.093 0.000 0.780 5 A HN 0.678 nan 8.150 nan 0.000 0.478 6 H N -1.618 117.529 119.070 0.128 0.000 2.893 6 H HA 0.360 4.917 4.556 0.002 0.000 0.270 6 H C -0.356 175.002 175.328 0.049 0.000 1.095 6 H CA -0.196 55.871 56.048 0.032 0.000 1.186 6 H CB 0.469 30.247 29.762 0.027 0.000 1.562 6 H HN 0.355 nan 8.280 nan 0.000 0.536 7 I N 1.759 122.456 120.570 0.212 0.000 2.359 7 I HA 0.087 4.258 4.170 0.002 0.000 0.294 7 I C -0.317 175.859 176.117 0.098 0.000 0.987 7 I CA -0.577 60.789 61.300 0.111 0.000 1.225 7 I CB 1.730 39.743 38.000 0.023 0.000 1.366 7 I HN -0.170 nan 8.210 nan 0.000 0.466 8 D N 4.891 125.300 120.400 0.013 0.000 2.456 8 D HA 0.101 4.743 4.640 0.002 0.000 0.219 8 D C 0.042 176.287 176.300 -0.092 0.000 1.126 8 D CA -0.052 53.951 54.000 0.006 0.000 0.890 8 D CB 0.252 41.036 40.800 -0.027 0.000 1.025 8 D HN 0.378 nan 8.370 nan 0.000 0.511 9 H N 2.076 120.965 119.070 -0.302 0.000 3.046 9 H HA 0.097 4.654 4.556 0.002 0.000 0.303 9 H C -0.464 174.704 175.328 -0.267 0.000 1.002 9 H CA 0.384 56.149 56.048 -0.471 0.000 1.460 9 H CB 0.551 29.962 29.762 -0.584 0.000 1.493 9 H HN 0.152 nan 8.280 nan 0.000 0.559 10 T N 6.313 120.604 114.554 -0.439 0.000 2.855 10 T HA 0.332 4.683 4.350 0.002 0.000 0.281 10 T C -0.674 173.803 174.700 -0.371 0.000 1.007 10 T CA -0.783 61.113 62.100 -0.339 0.000 1.009 10 T CB 1.513 70.266 68.868 -0.191 0.000 0.983 10 T HN 0.415 nan 8.240 nan 0.000 0.455 11 L N 4.035 125.103 121.223 -0.258 0.000 2.529 11 L HA 0.504 4.845 4.340 0.002 0.000 0.260 11 L C -0.838 175.980 176.870 -0.087 0.000 0.997 11 L CA -0.008 54.719 54.840 -0.188 0.000 0.885 11 L CB 0.538 42.467 42.059 -0.218 0.000 1.185 11 L HN 0.709 nan 8.230 nan 0.000 0.442 12 L N 4.210 125.434 121.223 0.002 0.000 3.229 12 L HA 0.262 4.603 4.340 0.002 0.000 0.286 12 L C 0.414 177.446 176.870 0.270 0.000 1.239 12 L CA -0.512 54.395 54.840 0.112 0.000 1.035 12 L CB 0.256 42.404 42.059 0.147 0.000 1.408 12 L HN 0.542 nan 8.230 nan 0.000 0.593 13 K N 0.113 120.622 120.400 0.181 0.000 2.382 13 K HA 0.187 4.508 4.320 0.002 0.000 0.275 13 K C -1.758 174.947 176.600 0.176 0.000 1.009 13 K CA -1.175 55.242 56.287 0.216 0.000 0.970 13 K CB 0.494 33.051 32.500 0.095 0.000 0.934 13 K HN -0.240 nan 8.250 nan 0.000 0.479 14 P HA -0.228 nan 4.420 nan 0.000 0.216 14 P C 0.951 178.305 177.300 0.090 0.000 1.154 14 P CA 1.619 64.787 63.100 0.113 0.000 0.865 14 P CB -0.191 31.566 31.700 0.094 0.000 0.789 15 T N -3.972 110.629 114.554 0.078 0.000 3.188 15 T HA 0.484 4.835 4.350 0.002 0.000 0.250 15 T C 0.778 175.508 174.700 0.050 0.000 1.077 15 T CA -0.306 61.830 62.100 0.059 0.000 0.967 15 T CB -0.828 68.064 68.868 0.039 0.000 1.006 15 T HN 0.124 nan 8.240 nan 0.000 0.552 16 A N 2.658 125.511 122.820 0.056 0.000 2.566 16 A HA 0.453 4.774 4.320 0.002 0.000 0.245 16 A C 1.037 178.607 177.584 -0.023 0.000 1.056 16 A CA 0.007 52.037 52.037 -0.011 0.000 0.757 16 A CB -0.351 18.628 19.000 -0.034 0.000 0.979 16 A HN 0.702 nan 8.150 nan 0.000 0.508 17 T N 0.724 115.214 114.554 -0.106 0.000 2.912 17 T HA 0.410 4.761 4.350 0.002 0.000 0.280 17 T C 1.097 175.584 174.700 -0.354 0.000 0.989 17 T CA -0.346 61.687 62.100 -0.112 0.000 0.995 17 T CB 0.667 69.487 68.868 -0.081 0.000 1.077 17 T HN 0.563 nan 8.240 nan 0.000 0.531 18 L N 1.110 122.154 121.223 -0.299 0.000 2.083 18 L HA -0.043 4.299 4.340 0.002 0.000 0.209 18 L C 2.698 179.264 176.870 -0.507 0.000 1.083 18 L CA 2.122 56.647 54.840 -0.526 0.000 0.752 18 L CB -1.147 40.681 42.059 -0.385 0.000 0.899 18 L HN 0.939 nan 8.230 nan 0.000 0.433 19 E N -1.267 118.756 120.200 -0.295 0.000 2.106 19 E HA -0.250 4.101 4.350 0.002 0.000 0.192 19 E C 1.783 178.277 176.600 -0.177 0.000 0.984 19 E CA 1.487 57.767 56.400 -0.200 0.000 0.806 19 E CB -0.550 29.085 29.700 -0.108 0.000 0.750 19 E HN 0.641 nan 8.360 nan 0.000 0.458 20 E N 0.925 121.006 120.200 -0.198 0.000 2.107 20 E HA -0.101 4.250 4.350 0.002 0.000 0.191 20 E C 2.267 178.747 176.600 -0.200 0.000 0.982 20 E CA 1.041 57.344 56.400 -0.161 0.000 0.809 20 E CB 0.110 29.721 29.700 -0.148 0.000 0.756 20 E HN 0.109 nan 8.360 nan 0.000 0.459 21 V N 1.437 121.144 119.914 -0.346 0.000 2.358 21 V HA -0.260 3.861 4.120 0.002 0.000 0.246 21 V C 2.336 178.346 176.094 -0.139 0.000 1.047 21 V CA 1.826 63.923 62.300 -0.339 0.000 1.035 21 V CB -0.633 30.809 31.823 -0.636 0.000 0.658 21 V HN 0.307 nan 8.190 nan 0.000 0.452 22 A N -0.172 122.545 122.820 -0.172 0.000 1.933 22 A HA -0.278 4.043 4.320 0.002 0.000 0.218 22 A C 2.350 180.018 177.584 0.140 0.000 1.175 22 A CA 2.229 54.328 52.037 0.103 0.000 0.628 22 A CB -0.489 18.539 19.000 0.047 0.000 0.814 22 A HN 0.540 nan 8.150 nan 0.000 0.444 23 K N -0.276 120.151 120.400 0.044 0.000 2.057 23 K HA -0.074 4.247 4.320 0.002 0.000 0.207 23 K C 2.134 178.792 176.600 0.097 0.000 1.049 23 K CA 1.224 57.554 56.287 0.071 0.000 0.931 23 K CB -0.345 32.175 32.500 0.034 0.000 0.714 23 K HN 0.345 nan 8.250 nan 0.000 0.440 24 A N 1.100 123.947 122.820 0.045 0.000 1.933 24 A HA -0.095 4.226 4.320 0.002 0.000 0.218 24 A C 2.319 179.951 177.584 0.079 0.000 1.175 24 A CA 1.828 53.904 52.037 0.065 0.000 0.628 24 A CB -0.742 18.190 19.000 -0.112 0.000 0.814 24 A HN 0.498 nan 8.150 nan 0.000 0.444 25 A N -0.362 122.471 122.820 0.022 0.000 1.933 25 A HA -0.155 4.166 4.320 0.002 0.000 0.218 25 A C 1.938 179.495 177.584 -0.046 0.000 1.175 25 A CA 1.585 53.563 52.037 -0.100 0.000 0.628 25 A CB -0.436 18.640 19.000 0.126 0.000 0.814 25 A HN 0.631 nan 8.150 nan 0.000 0.444 26 E N -0.411 119.844 120.200 0.091 0.000 2.152 26 E HA -0.141 4.210 4.350 0.002 0.000 0.192 26 E C 1.901 178.563 176.600 0.104 0.000 0.983 26 E CA 0.975 57.441 56.400 0.110 0.000 0.818 26 E CB -0.107 29.686 29.700 0.156 0.000 0.758 26 E HN 0.738 nan 8.360 nan 0.000 0.467 27 E N 0.797 121.098 120.200 0.168 0.000 2.106 27 E HA -0.149 4.202 4.350 0.002 0.000 0.192 27 E C 2.060 178.777 176.600 0.194 0.000 0.984 27 E CA 0.840 57.401 56.400 0.267 0.000 0.806 27 E CB -0.068 29.835 29.700 0.338 0.000 0.750 27 E HN 0.173 nan 8.360 nan 0.000 0.458 28 A N 1.107 124.023 122.820 0.161 0.000 1.930 28 A HA -0.128 4.193 4.320 0.002 0.000 0.217 28 A C 2.155 179.754 177.584 0.026 0.000 1.175 28 A CA 0.957 53.070 52.037 0.126 0.000 0.627 28 A CB -0.449 18.446 19.000 -0.175 0.000 0.815 28 A HN 0.119 nan 8.150 nan 0.000 0.443 29 L N -1.075 120.171 121.223 0.037 0.000 2.072 29 L HA -0.128 4.213 4.340 0.002 0.000 0.205 29 L C 2.618 179.438 176.870 -0.084 0.000 1.079 29 L CA 1.269 56.126 54.840 0.029 0.000 0.752 29 L CB -0.496 41.582 42.059 0.032 0.000 0.906 29 L HN 0.449 nan 8.230 nan 0.000 0.436 30 E N -0.382 119.737 120.200 -0.135 0.000 2.031 30 E HA -0.215 4.136 4.350 0.002 0.000 0.193 30 E C 1.779 178.065 176.600 -0.523 0.000 0.994 30 E CA 1.589 57.791 56.400 -0.330 0.000 0.800 30 E CB -0.056 29.396 29.700 -0.412 0.000 0.752 30 E HN 0.483 nan 8.360 nan 0.000 0.447 31 Y N -0.678 119.366 120.300 -0.428 0.000 2.466 31 Y HA 0.229 4.779 4.550 0.001 0.000 0.272 31 Y C 1.296 176.831 175.900 -0.608 0.000 1.169 31 Y CA 0.356 58.085 58.100 -0.618 0.000 1.285 31 Y CB 0.785 38.607 38.460 -1.063 0.000 1.078 31 Y HN 0.099 nan 8.280 nan 0.000 0.523 32 G N 0.401 109.010 108.800 -0.318 0.000 2.246 32 G HA2 -0.308 3.653 3.960 0.002 0.000 0.273 32 G HA3 -0.308 3.653 3.960 0.002 0.000 0.273 32 G C -0.282 174.579 174.900 -0.065 0.000 1.055 32 G CA -0.420 44.593 45.100 -0.146 0.000 0.851 32 G HN 0.139 nan 8.290 nan 0.000 0.500 33 F N -0.884 119.113 119.950 0.078 0.000 2.518 33 F HA 0.352 4.880 4.527 0.002 0.000 0.359 33 F C 1.658 177.538 175.800 0.133 0.000 1.118 33 F CA -0.459 57.589 58.000 0.080 0.000 1.287 33 F CB 0.310 39.319 39.000 0.015 0.000 1.132 33 F HN 0.179 nan 8.300 nan 0.000 0.587 34 Y N 1.548 121.997 120.300 0.247 0.000 2.224 34 Y HA 0.068 4.619 4.550 0.002 0.000 0.289 34 Y C 1.204 177.213 175.900 0.182 0.000 1.146 34 Y CA 1.369 59.562 58.100 0.154 0.000 1.182 34 Y CB -0.233 38.277 38.460 0.082 0.000 0.983 34 Y HN 0.500 nan 8.280 nan 0.000 0.524 35 G N -0.610 108.377 108.800 0.310 0.000 2.672 35 G HA2 0.483 4.444 3.960 0.002 0.000 0.292 35 G HA3 0.483 4.444 3.960 0.002 0.000 0.292 35 G C -2.419 172.527 174.900 0.076 0.000 1.375 35 G CA -0.746 44.470 45.100 0.193 0.000 0.890 35 G HN 0.109 nan 8.290 nan 0.000 0.476 36 L N 0.731 121.937 121.223 -0.028 0.000 2.372 36 L HA 0.666 5.007 4.340 0.002 0.000 0.274 36 L C -0.711 176.102 176.870 -0.097 0.000 0.988 36 L CA -0.806 53.925 54.840 -0.182 0.000 0.833 36 L CB 1.362 43.080 42.059 -0.568 0.000 1.236 36 L HN 0.603 nan 8.230 nan 0.000 0.410 37 C N 7.398 126.627 119.300 -0.118 0.000 2.264 37 C HA 0.843 5.304 4.460 0.002 0.000 0.324 37 C C -0.066 174.848 174.990 -0.127 0.000 1.267 37 C CA -0.520 58.432 59.018 -0.109 0.000 1.618 37 C CB -1.081 26.584 27.740 -0.124 0.000 2.278 37 C HN 0.738 nan 8.230 nan 0.000 0.499 38 I N 4.123 124.647 120.570 -0.076 0.000 3.145 38 I HA 0.766 4.937 4.170 0.002 0.000 0.313 38 I C -2.853 173.263 176.117 -0.001 0.000 1.122 38 I CA -3.171 58.104 61.300 -0.042 0.000 0.987 38 I CB 0.059 38.060 38.000 0.002 0.000 1.236 38 I HN 0.262 nan 8.210 nan 0.000 0.453 39 P HA 0.148 nan 4.420 nan 0.000 0.267 39 P C -2.029 175.318 177.300 0.078 0.000 1.200 39 P CA -0.849 62.301 63.100 0.083 0.000 0.772 39 P CB -0.062 31.767 31.700 0.215 0.000 0.855 40 P HA -0.192 nan 4.420 nan 0.000 0.218 40 P C 0.929 178.225 177.300 -0.006 0.000 1.148 40 P CA 1.708 64.811 63.100 0.005 0.000 0.822 40 P CB -0.302 31.392 31.700 -0.011 0.000 0.784 41 S N -2.590 113.057 115.700 -0.087 0.000 2.607 41 S HA -0.040 4.431 4.470 0.002 0.000 0.224 41 S C 1.375 175.826 174.600 -0.248 0.000 0.969 41 S CA 0.169 58.252 58.200 -0.196 0.000 0.927 41 S CB -1.195 61.812 63.200 -0.322 0.000 0.772 41 S HN 0.225 nan 8.310 nan 0.000 0.533 42 Y N -0.039 120.294 120.300 0.054 0.000 2.481 42 Y HA 0.359 4.911 4.550 0.003 0.000 0.247 42 Y C 1.996 177.999 175.900 0.173 0.000 1.151 42 Y CA -0.465 57.697 58.100 0.103 0.000 1.238 42 Y CB 0.342 38.833 38.460 0.052 0.000 1.179 42 Y HN 0.107 nan 8.280 nan 0.000 0.524 43 V N 0.161 120.217 119.914 0.236 0.000 2.295 43 V HA -0.360 3.761 4.120 0.002 0.000 0.246 43 V C 2.478 178.687 176.094 0.192 0.000 1.049 43 V CA 2.159 64.575 62.300 0.192 0.000 1.024 43 V CB -0.969 30.921 31.823 0.112 0.000 0.648 43 V HN 0.498 nan 8.190 nan 0.000 0.447 44 A N -1.149 121.770 122.820 0.164 0.000 1.908 44 A HA -0.298 4.023 4.320 0.002 0.000 0.218 44 A C 1.966 179.646 177.584 0.160 0.000 1.181 44 A CA 2.103 54.217 52.037 0.128 0.000 0.627 44 A CB -0.943 18.117 19.000 0.100 0.000 0.818 44 A HN 0.740 nan 8.150 nan 0.000 0.445 45 W N 0.509 121.870 121.300 0.101 0.000 2.355 45 W HA -0.171 4.490 4.660 0.001 0.000 0.309 45 W C 2.048 178.640 176.519 0.122 0.000 1.206 45 W CA 2.321 59.731 57.345 0.109 0.000 1.284 45 W CB -0.287 29.270 29.460 0.161 0.000 1.145 45 W HN 0.107 nan 8.180 nan 0.000 0.502 46 V N 1.155 121.334 119.914 0.442 0.000 2.343 46 V HA -0.299 3.822 4.120 0.002 0.000 0.247 46 V C 2.382 178.573 176.094 0.162 0.000 1.051 46 V CA 2.305 64.824 62.300 0.366 0.000 1.036 46 V CB -1.069 31.038 31.823 0.473 0.000 0.654 46 V HN 0.112 nan 8.190 nan 0.000 0.451 47 R N 1.084 121.647 120.500 0.105 0.000 2.092 47 R HA -0.039 4.302 4.340 0.002 0.000 0.231 47 R C 2.095 178.336 176.300 -0.097 0.000 1.119 47 R CA 1.798 57.911 56.100 0.022 0.000 0.970 47 R CB -0.915 29.394 30.300 0.016 0.000 0.864 47 R HN 0.447 nan 8.270 nan 0.000 0.440 48 A N 0.075 122.793 122.820 -0.170 0.000 1.930 48 A HA -0.090 4.231 4.320 0.002 0.000 0.217 48 A C 2.164 179.521 177.584 -0.380 0.000 1.175 48 A CA 1.538 53.426 52.037 -0.248 0.000 0.627 48 A CB -0.428 18.419 19.000 -0.255 0.000 0.815 48 A HN 0.292 nan 8.150 nan 0.000 0.443 49 R N -1.466 118.676 120.500 -0.597 0.000 2.153 49 R HA -0.001 4.340 4.340 0.002 0.000 0.218 49 R C -0.666 175.145 176.300 -0.814 0.000 1.072 49 R CA 0.973 56.572 56.100 -0.835 0.000 0.990 49 R CB -0.334 29.175 30.300 -1.318 0.000 0.889 49 R HN 0.518 nan 8.270 nan 0.000 0.452 50 Y N 0.074 120.265 120.300 -0.183 0.000 2.584 50 Y HA 0.339 4.890 4.550 0.001 0.000 0.358 50 Y C -1.790 173.997 175.900 -0.189 0.000 1.028 50 Y CA -2.157 55.864 58.100 -0.132 0.000 1.148 50 Y CB 1.818 40.235 38.460 -0.072 0.000 1.126 50 Y HN 0.073 nan 8.280 nan 0.000 0.658 51 P HA -0.150 nan 4.420 nan 0.000 0.222 51 P C 0.037 177.026 177.300 -0.519 0.000 1.147 51 P CA 1.666 64.574 63.100 -0.319 0.000 0.790 51 P CB 0.318 31.798 31.700 -0.367 0.000 0.780 52 H N -1.076 117.952 119.070 -0.070 0.000 2.562 52 H HA 0.516 5.073 4.556 0.002 0.000 0.249 52 H C 0.429 175.655 175.328 -0.171 0.000 1.195 52 H CA -0.534 55.452 56.048 -0.103 0.000 0.938 52 H CB 0.007 29.725 29.762 -0.073 0.000 1.891 52 H HN 0.111 nan 8.280 nan 0.000 0.595 53 A N 2.018 124.698 122.820 -0.233 0.000 2.466 53 A HA 0.137 4.458 4.320 0.002 0.000 0.238 53 A C -0.737 176.532 177.584 -0.525 0.000 1.074 53 A CA -0.865 50.840 52.037 -0.552 0.000 0.774 53 A CB 0.342 18.514 19.000 -1.381 0.000 1.015 53 A HN 0.298 nan 8.150 nan 0.000 0.498 54 P HA 0.041 nan 4.420 nan 0.000 0.227 54 P C 0.099 177.252 177.300 -0.245 0.000 1.161 54 P CA 0.510 63.461 63.100 -0.249 0.000 0.788 54 P CB -0.151 31.473 31.700 -0.126 0.000 0.822 55 F N -0.053 119.818 119.950 -0.132 0.000 2.375 55 F HA 0.663 5.191 4.527 0.002 0.000 0.333 55 F C 0.554 176.255 175.800 -0.165 0.000 1.104 55 F CA -2.115 55.789 58.000 -0.159 0.000 1.149 55 F CB 0.051 39.009 39.000 -0.070 0.000 1.190 55 F HN -0.419 nan 8.300 nan 0.000 0.533 56 R N 2.170 122.691 120.500 0.036 0.000 2.438 56 R HA 0.408 4.749 4.340 0.002 0.000 0.287 56 R C -0.992 175.445 176.300 0.228 0.000 1.077 56 R CA -0.637 55.481 56.100 0.030 0.000 1.034 56 R CB 0.645 30.918 30.300 -0.045 0.000 0.993 56 R HN 0.757 nan 8.270 nan 0.000 0.459 57 L N 4.560 125.899 121.223 0.193 0.000 2.260 57 L HA 0.371 4.712 4.340 0.002 0.000 0.289 57 L C -1.034 175.897 176.870 0.103 0.000 1.057 57 L CA -0.121 54.844 54.840 0.209 0.000 0.811 57 L CB 1.087 43.268 42.059 0.202 0.000 1.184 57 L HN 0.344 nan 8.230 nan 0.000 0.429 58 V N 4.363 124.316 119.914 0.066 0.000 2.628 58 V HA 0.763 4.884 4.120 0.002 0.000 0.306 58 V C 0.147 176.232 176.094 -0.015 0.000 1.045 58 V CA -0.481 61.828 62.300 0.014 0.000 0.905 58 V CB 1.770 33.586 31.823 -0.013 0.000 0.997 58 V HN 0.860 nan 8.190 nan 0.000 0.436 59 T N 1.826 116.360 114.554 -0.033 0.000 2.778 59 T HA 0.714 5.065 4.350 0.002 0.000 0.293 59 T C -1.346 173.287 174.700 -0.111 0.000 1.144 59 T CA -0.244 61.816 62.100 -0.068 0.000 1.010 59 T CB 1.937 70.792 68.868 -0.023 0.000 1.325 59 T HN 0.889 nan 8.240 nan 0.000 0.515 60 V N 0.192 120.001 119.914 -0.175 0.000 2.715 60 V HA 0.961 5.082 4.120 0.002 0.000 0.310 60 V C -0.809 175.260 176.094 -0.043 0.000 1.054 60 V CA -0.693 61.491 62.300 -0.194 0.000 0.928 60 V CB 1.430 32.862 31.823 -0.651 0.000 1.007 60 V HN 0.634 nan 8.190 nan 0.000 0.437 61 V N 2.956 122.898 119.914 0.048 0.000 2.604 61 V HA 0.784 4.905 4.120 0.002 0.000 0.305 61 V C 1.082 177.254 176.094 0.129 0.000 1.043 61 V CA 0.339 62.686 62.300 0.079 0.000 0.888 61 V CB 1.124 32.984 31.823 0.061 0.000 0.995 61 V HN 1.703 nan 8.190 nan 0.000 0.429 62 G N 3.773 112.637 108.800 0.107 0.000 2.283 62 G HA2 -0.297 3.664 3.960 0.002 0.000 0.280 62 G HA3 -0.297 3.664 3.960 0.002 0.000 0.280 62 G C -0.313 174.637 174.900 0.083 0.000 1.029 62 G CA 0.689 45.840 45.100 0.084 0.000 0.840 62 G HN 0.701 nan 8.290 nan 0.000 0.505 63 F N 1.041 120.950 119.950 -0.069 0.000 2.404 63 F HA 0.651 5.179 4.527 0.002 0.000 0.339 63 F C -0.626 175.059 175.800 -0.190 0.000 1.105 63 F CA -1.867 56.066 58.000 -0.112 0.000 1.087 63 F CB 1.765 40.712 39.000 -0.088 0.000 1.143 63 F HN -0.036 nan 8.300 nan 0.000 0.491 64 P HA 0.152 nan 4.420 nan 0.000 0.275 64 P C 0.906 177.853 177.300 -0.589 0.000 1.310 64 P CA 0.428 62.799 63.100 -1.215 0.000 0.904 64 P CB 0.588 31.312 31.700 -1.628 0.000 1.381 65 L N -0.840 120.086 121.223 -0.495 0.000 2.307 65 L HA 0.204 4.545 4.340 0.002 0.000 0.211 65 L C 1.831 178.368 176.870 -0.556 0.000 1.099 65 L CA 1.042 55.534 54.840 -0.580 0.000 0.816 65 L CB -1.013 40.501 42.059 -0.908 0.000 0.952 65 L HN 0.107 nan 8.230 nan 0.000 0.455 66 G N 0.499 109.080 108.800 -0.365 0.000 2.184 66 G HA2 -0.347 3.614 3.960 0.002 0.000 0.264 66 G HA3 -0.347 3.614 3.960 0.002 0.000 0.264 66 G C 0.581 175.375 174.900 -0.176 0.000 0.975 66 G CA 0.665 45.654 45.100 -0.186 0.000 0.642 66 G HN 0.681 nan 8.290 nan 0.000 0.536 67 Y N -0.259 119.881 120.300 -0.267 0.000 2.537 67 Y HA 0.691 5.242 4.550 0.002 0.000 0.303 67 Y C 1.020 176.847 175.900 -0.122 0.000 1.176 67 Y CA -0.811 57.025 58.100 -0.439 0.000 1.273 67 Y CB 0.063 38.195 38.460 -0.547 0.000 1.110 67 Y HN 0.216 nan 8.280 nan 0.000 0.518 68 Q N 1.670 121.593 119.800 0.205 0.000 2.417 68 Q HA 0.083 4.424 4.340 0.002 0.000 0.241 68 Q C 0.107 176.221 176.000 0.191 0.000 1.008 68 Q CA -0.199 55.708 55.803 0.173 0.000 0.901 68 Q CB 0.597 29.407 28.738 0.120 0.000 1.259 68 Q HN 0.300 nan 8.270 nan 0.000 0.489 69 E N 1.348 121.640 120.200 0.154 0.000 2.415 69 E HA -0.095 4.256 4.350 0.002 0.000 0.262 69 E C 0.672 177.352 176.600 0.134 0.000 1.038 69 E CA 0.131 56.627 56.400 0.160 0.000 0.921 69 E CB 0.460 30.221 29.700 0.102 0.000 0.950 69 E HN 0.611 nan 8.360 nan 0.000 0.438 70 K N 1.670 122.140 120.400 0.116 0.000 2.147 70 K HA -0.182 4.139 4.320 0.002 0.000 0.205 70 K C 1.167 177.784 176.600 0.029 0.000 1.049 70 K CA 1.406 57.721 56.287 0.046 0.000 0.936 70 K CB 0.006 32.465 32.500 -0.069 0.000 0.722 70 K HN 0.194 nan 8.250 nan 0.000 0.446 71 E N 1.173 121.391 120.200 0.029 0.000 2.150 71 E HA -0.098 4.253 4.350 0.002 0.000 0.193 71 E C 1.987 178.606 176.600 0.030 0.000 0.985 71 E CA 1.052 57.465 56.400 0.022 0.000 0.814 71 E CB -0.105 29.607 29.700 0.020 0.000 0.752 71 E HN 0.120 nan 8.360 nan 0.000 0.466 72 V N 1.012 120.953 119.914 0.044 0.000 2.379 72 V HA -0.226 3.895 4.120 0.002 0.000 0.245 72 V C 1.928 178.049 176.094 0.046 0.000 1.044 72 V CA 1.637 63.963 62.300 0.044 0.000 1.036 72 V CB -0.322 31.533 31.823 0.055 0.000 0.664 72 V HN 0.201 nan 8.190 nan 0.000 0.453 73 K N 0.447 120.881 120.400 0.056 0.000 2.063 73 K HA -0.149 4.172 4.320 0.002 0.000 0.208 73 K C 2.303 178.928 176.600 0.042 0.000 1.048 73 K CA 1.520 57.841 56.287 0.056 0.000 0.928 73 K CB -0.422 32.120 32.500 0.070 0.000 0.713 73 K HN 0.471 nan 8.250 nan 0.000 0.442 74 A N 1.474 124.314 122.820 0.032 0.000 1.877 74 A HA -0.130 4.191 4.320 0.002 0.000 0.216 74 A C 2.141 179.738 177.584 0.022 0.000 1.186 74 A CA 1.276 53.327 52.037 0.024 0.000 0.620 74 A CB -0.637 18.371 19.000 0.014 0.000 0.822 74 A HN 0.157 nan 8.150 nan 0.000 0.443 75 L N -0.933 120.303 121.223 0.022 0.000 2.141 75 L HA -0.156 4.186 4.340 0.002 0.000 0.209 75 L C 2.623 179.505 176.870 0.020 0.000 1.094 75 L CA 1.556 56.407 54.840 0.019 0.000 0.763 75 L CB -0.391 41.678 42.059 0.017 0.000 0.908 75 L HN 0.600 nan 8.230 nan 0.000 0.437 76 E N 0.433 120.648 120.200 0.025 0.000 2.077 76 E HA -0.248 4.103 4.350 0.002 0.000 0.193 76 E C 2.222 178.836 176.600 0.023 0.000 0.989 76 E CA 1.217 57.632 56.400 0.024 0.000 0.800 76 E CB 0.031 29.750 29.700 0.031 0.000 0.746 76 E HN 0.459 nan 8.360 nan 0.000 0.452 77 A N 1.207 124.043 122.820 0.027 0.000 1.877 77 A HA -0.095 4.226 4.320 0.002 0.000 0.216 77 A C 2.406 180.003 177.584 0.023 0.000 1.186 77 A CA 1.806 53.859 52.037 0.026 0.000 0.620 77 A CB -0.818 18.201 19.000 0.031 0.000 0.822 77 A HN 0.414 nan 8.150 nan 0.000 0.443 78 A N -0.523 122.309 122.820 0.021 0.000 1.902 78 A HA -0.066 4.255 4.320 0.002 0.000 0.217 78 A C 2.143 179.737 177.584 0.016 0.000 1.181 78 A CA 1.799 53.847 52.037 0.018 0.000 0.623 78 A CB -0.654 18.355 19.000 0.015 0.000 0.818 78 A HN 0.688 nan 8.150 nan 0.000 0.443 79 L N -0.296 120.936 121.223 0.016 0.000 2.046 79 L HA -0.052 4.289 4.340 0.002 0.000 0.208 79 L C 2.668 179.548 176.870 0.018 0.000 1.077 79 L CA 2.129 56.978 54.840 0.015 0.000 0.747 79 L CB -0.789 41.278 42.059 0.013 0.000 0.896 79 L HN 0.351 nan 8.230 nan 0.000 0.432 80 A N -1.386 121.445 122.820 0.020 0.000 1.877 80 A HA -0.238 4.083 4.320 0.002 0.000 0.216 80 A C 2.387 179.987 177.584 0.027 0.000 1.186 80 A CA 1.879 53.930 52.037 0.024 0.000 0.620 80 A CB -1.460 17.553 19.000 0.022 0.000 0.822 80 A HN 0.611 nan 8.150 nan 0.000 0.443 81 C N -1.093 118.221 119.300 0.023 0.000 2.446 81 C HA 0.109 4.571 4.460 0.002 0.000 0.277 81 C C 3.315 178.315 174.990 0.016 0.000 1.275 81 C CA 0.645 59.676 59.018 0.022 0.000 1.727 81 C CB -1.307 26.446 27.740 0.022 0.000 2.010 81 C HN 0.700 nan 8.230 nan 0.000 0.486 82 A N 0.363 123.191 122.820 0.014 0.000 1.933 82 A HA -0.178 4.143 4.320 0.002 0.000 0.218 82 A C 2.161 179.750 177.584 0.009 0.000 1.175 82 A CA 1.311 53.353 52.037 0.010 0.000 0.628 82 A CB -0.470 18.535 19.000 0.009 0.000 0.814 82 A HN 0.681 nan 8.150 nan 0.000 0.444 83 R N -1.767 118.743 120.500 0.017 0.000 2.313 83 R HA 0.177 4.518 4.340 0.002 0.000 0.199 83 R C 1.192 177.507 176.300 0.025 0.000 0.958 83 R CA 0.600 56.713 56.100 0.022 0.000 1.047 83 R CB 0.076 30.395 30.300 0.032 0.000 0.955 83 R HN 0.658 nan 8.270 nan 0.000 0.481 84 G N -0.734 108.080 108.800 0.022 0.000 2.485 84 G HA2 -0.161 3.800 3.960 0.002 0.000 0.181 84 G HA3 -0.161 3.800 3.960 0.002 0.000 0.181 84 G C 0.035 174.956 174.900 0.036 0.000 0.999 84 G CA -0.252 44.861 45.100 0.022 0.000 0.721 84 G HN 0.367 nan 8.290 nan 0.000 0.486 85 A N 0.662 123.507 122.820 0.042 0.000 2.477 85 A HA 0.548 4.870 4.320 0.002 0.000 0.246 85 A C 0.980 178.585 177.584 0.036 0.000 1.078 85 A CA 0.848 52.913 52.037 0.046 0.000 0.770 85 A CB 0.315 19.339 19.000 0.040 0.000 1.011 85 A HN 0.165 nan 8.150 nan 0.000 0.494 86 D N 0.894 121.319 120.400 0.042 0.000 2.338 86 D HA 0.064 4.705 4.640 0.002 0.000 0.208 86 D C 0.080 176.407 176.300 0.045 0.000 0.997 86 D CA 1.030 55.052 54.000 0.037 0.000 0.880 86 D CB 0.514 41.333 40.800 0.032 0.000 0.980 86 D HN 0.794 nan 8.370 nan 0.000 0.509 87 E N 0.231 120.456 120.200 0.041 0.000 2.383 87 E HA 0.453 4.804 4.350 0.002 0.000 0.275 87 E C -0.929 175.680 176.600 0.016 0.000 0.918 87 E CA -0.895 55.524 56.400 0.031 0.000 0.764 87 E CB 3.386 33.097 29.700 0.018 0.000 1.252 87 E HN -0.182 nan 8.360 nan 0.000 0.449 88 V N -1.333 118.591 119.914 0.016 0.000 2.588 88 V HA 0.561 4.682 4.120 0.002 0.000 0.304 88 V C -1.264 174.837 176.094 0.011 0.000 1.042 88 V CA -0.957 61.349 62.300 0.010 0.000 0.877 88 V CB 1.887 33.725 31.823 0.025 0.000 0.996 88 V HN 0.525 nan 8.190 nan 0.000 0.425 89 D N 6.132 126.530 120.400 -0.004 0.000 2.427 89 D HA 0.533 5.174 4.640 0.002 0.000 0.226 89 D C 0.101 176.440 176.300 0.065 0.000 1.076 89 D CA 0.008 54.020 54.000 0.020 0.000 0.849 89 D CB 1.581 42.372 40.800 -0.014 0.000 1.052 89 D HN 0.906 nan 8.370 nan 0.000 0.515 90 M N -0.118 119.537 119.600 0.091 0.000 2.367 90 M HA 0.640 5.121 4.480 0.002 0.000 0.339 90 M C -0.917 175.469 176.300 0.143 0.000 1.177 90 M CA -0.837 54.532 55.300 0.115 0.000 1.068 90 M CB 1.474 34.129 32.600 0.092 0.000 1.602 90 M HN -0.151 nan 8.290 nan 0.000 0.457 91 V N 4.041 124.047 119.914 0.153 0.000 2.481 91 V HA 0.399 4.520 4.120 0.002 0.000 0.286 91 V C 0.419 176.583 176.094 0.116 0.000 1.042 91 V CA -0.810 61.569 62.300 0.131 0.000 0.928 91 V CB 1.337 33.207 31.823 0.079 0.000 0.986 91 V HN 0.834 nan 8.190 nan 0.000 0.462 92 L N 3.059 124.359 121.223 0.128 0.000 2.466 92 L HA 0.293 4.635 4.340 0.002 0.000 0.257 92 L C 0.711 177.691 176.870 0.185 0.000 1.189 92 L CA -0.497 54.438 54.840 0.158 0.000 0.813 92 L CB 0.198 42.340 42.059 0.138 0.000 1.118 92 L HN 0.648 nan 8.230 nan 0.000 0.471 93 H N 2.492 121.652 119.070 0.149 0.000 3.015 93 H HA 0.108 4.665 4.556 0.002 0.000 0.268 93 H C 0.607 175.986 175.328 0.084 0.000 1.113 93 H CA 0.071 56.195 56.048 0.127 0.000 1.479 93 H CB 0.717 30.575 29.762 0.160 0.000 1.493 93 H HN 0.481 nan 8.280 nan 0.000 0.486 94 L N 3.705 125.045 121.223 0.195 0.000 2.291 94 L HA -0.003 4.339 4.340 0.002 0.000 0.214 94 L C 2.466 179.492 176.870 0.260 0.000 1.120 94 L CA 0.918 55.906 54.840 0.247 0.000 0.799 94 L CB -0.123 41.984 42.059 0.080 0.000 0.925 94 L HN 0.614 nan 8.230 nan 0.000 0.446 95 G N -0.307 108.700 108.800 0.346 0.000 2.396 95 G HA2 -0.147 3.814 3.960 0.002 0.000 0.214 95 G HA3 -0.147 3.814 3.960 0.002 0.000 0.214 95 G C 1.778 176.750 174.900 0.120 0.000 1.166 95 G CA -0.005 45.249 45.100 0.257 0.000 0.793 95 G HN 0.101 nan 8.290 nan 0.000 0.533 96 R N 0.751 121.237 120.500 -0.023 0.000 2.092 96 R HA 0.107 4.448 4.340 0.002 0.000 0.231 96 R C 2.887 179.143 176.300 -0.074 0.000 1.119 96 R CA 1.151 57.053 56.100 -0.331 0.000 0.970 96 R CB -0.881 28.907 30.300 -0.854 0.000 0.864 96 R HN 0.340 nan 8.270 nan 0.000 0.440 97 A N 1.336 124.186 122.820 0.050 0.000 1.873 97 A HA -0.194 4.127 4.320 0.002 0.000 0.215 97 A C 2.166 179.806 177.584 0.092 0.000 1.186 97 A CA 1.729 53.772 52.037 0.009 0.000 0.616 97 A CB -0.314 18.650 19.000 -0.060 0.000 0.823 97 A HN 0.118 nan 8.150 nan 0.000 0.442 98 K N 0.369 120.933 120.400 0.273 0.000 2.103 98 K HA -0.006 4.315 4.320 0.002 0.000 0.207 98 K C 1.718 178.394 176.600 0.128 0.000 1.048 98 K CA 1.623 58.089 56.287 0.299 0.000 0.930 98 K CB -0.528 32.080 32.500 0.181 0.000 0.716 98 K HN 0.342 nan 8.250 nan 0.000 0.444 99 A N -0.619 122.235 122.820 0.056 0.000 2.206 99 A HA 0.239 4.560 4.320 0.002 0.000 0.211 99 A C 1.372 178.960 177.584 0.006 0.000 1.158 99 A CA 0.866 52.910 52.037 0.012 0.000 0.761 99 A CB -0.686 18.294 19.000 -0.034 0.000 0.801 99 A HN 0.547 nan 8.150 nan 0.000 0.473 100 G N -0.312 108.494 108.800 0.010 0.000 2.147 100 G HA2 -0.245 3.716 3.960 0.002 0.000 0.244 100 G HA3 -0.245 3.716 3.960 0.002 0.000 0.244 100 G C -0.008 174.886 174.900 -0.010 0.000 1.005 100 G CA 0.354 45.453 45.100 -0.002 0.000 0.713 100 G HN 0.513 nan 8.290 nan 0.000 0.515 101 D N 0.672 121.060 120.400 -0.021 0.000 2.551 101 D HA 0.325 4.966 4.640 0.002 0.000 0.223 101 D C 2.031 178.352 176.300 0.035 0.000 1.144 101 D CA -0.392 53.606 54.000 -0.004 0.000 1.025 101 D CB -0.376 40.395 40.800 -0.048 0.000 1.085 101 D HN 0.364 nan 8.370 nan 0.000 0.506 102 L N 1.066 122.302 121.223 0.021 0.000 2.131 102 L HA -0.137 4.204 4.340 0.002 0.000 0.210 102 L C 1.698 178.593 176.870 0.042 0.000 1.092 102 L CA 0.753 55.606 54.840 0.022 0.000 0.759 102 L CB -0.100 41.961 42.059 0.003 0.000 0.903 102 L HN 0.179 nan 8.230 nan 0.000 0.435 103 D N -0.623 119.805 120.400 0.047 0.000 2.144 103 D HA -0.228 4.413 4.640 0.002 0.000 0.200 103 D C 1.931 178.264 176.300 0.055 0.000 0.978 103 D CA 1.282 55.305 54.000 0.039 0.000 0.833 103 D CB -0.151 40.669 40.800 0.032 0.000 0.961 103 D HN 0.351 nan 8.370 nan 0.000 0.470 104 Y N 1.553 121.833 120.300 -0.033 0.000 2.181 104 Y HA -0.168 4.383 4.550 0.002 0.000 0.288 104 Y C 2.282 178.170 175.900 -0.021 0.000 1.146 104 Y CA 1.263 59.340 58.100 -0.039 0.000 1.164 104 Y CB -0.215 38.198 38.460 -0.079 0.000 0.982 104 Y HN -0.113 nan 8.280 nan 0.000 0.515 105 L N 0.084 121.444 121.223 0.228 0.000 2.017 105 L HA -0.237 4.104 4.340 0.002 0.000 0.208 105 L C 2.551 179.446 176.870 0.042 0.000 1.073 105 L CA 2.015 56.946 54.840 0.152 0.000 0.745 105 L CB -0.763 41.356 42.059 0.100 0.000 0.894 105 L HN 0.303 nan 8.230 nan 0.000 0.432 106 E N 0.418 120.629 120.200 0.018 0.000 2.077 106 E HA -0.247 4.104 4.350 0.002 0.000 0.193 106 E C 2.214 178.794 176.600 -0.034 0.000 0.989 106 E CA 1.235 57.633 56.400 -0.003 0.000 0.800 106 E CB 0.024 29.722 29.700 -0.003 0.000 0.746 106 E HN 0.461 nan 8.360 nan 0.000 0.452 107 A N 1.622 124.397 122.820 -0.075 0.000 1.902 107 A HA -0.247 4.074 4.320 0.002 0.000 0.217 107 A C 1.990 179.487 177.584 -0.144 0.000 1.181 107 A CA 1.811 53.776 52.037 -0.121 0.000 0.623 107 A CB -0.658 18.235 19.000 -0.178 0.000 0.818 107 A HN 0.560 nan 8.150 nan 0.000 0.443 108 E N -0.377 119.710 120.200 -0.187 0.000 2.107 108 E HA -0.084 4.267 4.350 0.002 0.000 0.191 108 E C 1.630 178.212 176.600 -0.031 0.000 0.982 108 E CA 1.326 57.648 56.400 -0.130 0.000 0.809 108 E CB -0.459 29.177 29.700 -0.106 0.000 0.756 108 E HN 0.247 nan 8.360 nan 0.000 0.459 109 V N 1.359 121.269 119.914 -0.007 0.000 2.358 109 V HA -0.216 3.905 4.120 0.002 0.000 0.246 109 V C 2.628 178.727 176.094 0.008 0.000 1.047 109 V CA 1.980 64.291 62.300 0.019 0.000 1.035 109 V CB -0.606 31.235 31.823 0.030 0.000 0.658 109 V HN 0.222 nan 8.190 nan 0.000 0.452 110 R N 1.233 121.728 120.500 -0.009 0.000 2.081 110 R HA -0.082 4.259 4.340 0.002 0.000 0.235 110 R C 2.135 178.430 176.300 -0.010 0.000 1.131 110 R CA 1.927 58.021 56.100 -0.009 0.000 0.960 110 R CB -0.996 29.292 30.300 -0.019 0.000 0.856 110 R HN 0.430 nan 8.270 nan 0.000 0.436 111 A N -0.282 122.524 122.820 -0.023 0.000 1.877 111 A HA -0.103 4.218 4.320 0.002 0.000 0.216 111 A C 2.334 179.918 177.584 -0.000 0.000 1.186 111 A CA 1.852 53.877 52.037 -0.019 0.000 0.620 111 A CB -0.748 18.231 19.000 -0.035 0.000 0.822 111 A HN 0.186 nan 8.150 nan 0.000 0.443 112 V N 0.093 120.012 119.914 0.009 0.000 2.358 112 V HA -0.225 3.897 4.120 0.002 0.000 0.246 112 V C 2.644 178.752 176.094 0.024 0.000 1.047 112 V CA 2.282 64.595 62.300 0.022 0.000 1.035 112 V CB -0.858 30.986 31.823 0.035 0.000 0.658 112 V HN 0.690 nan 8.190 nan 0.000 0.452 113 R N 1.139 121.654 120.500 0.024 0.000 2.103 113 R HA -0.207 4.134 4.340 0.002 0.000 0.242 113 R C 2.023 178.336 176.300 0.021 0.000 1.142 113 R CA 2.105 58.221 56.100 0.027 0.000 0.960 113 R CB -0.516 29.798 30.300 0.024 0.000 0.858 113 R HN 0.617 nan 8.270 nan 0.000 0.439 114 E N -0.817 119.391 120.200 0.014 0.000 2.285 114 E HA -0.023 4.328 4.350 0.002 0.000 0.194 114 E C 1.685 178.292 176.600 0.012 0.000 0.997 114 E CA 0.751 57.157 56.400 0.011 0.000 0.845 114 E CB 0.056 29.758 29.700 0.004 0.000 0.782 114 E HN 0.523 nan 8.360 nan 0.000 0.491 115 A N 1.101 123.929 122.820 0.014 0.000 1.975 115 A HA -0.027 4.294 4.320 0.002 0.000 0.215 115 A C 1.561 179.156 177.584 0.018 0.000 1.170 115 A CA 0.756 52.802 52.037 0.015 0.000 0.656 115 A CB 0.225 19.234 19.000 0.016 0.000 0.821 115 A HN 0.152 nan 8.150 nan 0.000 0.449 116 V N -3.610 116.318 119.914 0.022 0.000 2.405 116 V HA 0.334 4.455 4.120 0.002 0.000 0.253 116 V C -2.043 174.069 176.094 0.029 0.000 0.963 116 V CA -1.141 61.174 62.300 0.026 0.000 1.003 116 V CB 0.741 32.582 31.823 0.030 0.000 1.251 116 V HN 0.175 nan 8.190 nan 0.000 0.520 117 P HA -0.132 nan 4.420 nan 0.000 0.222 117 P C 1.105 178.424 177.300 0.031 0.000 1.147 117 P CA 1.348 64.464 63.100 0.026 0.000 0.790 117 P CB 0.381 32.094 31.700 0.020 0.000 0.780 118 Q N -1.054 118.764 119.800 0.030 0.000 2.356 118 Q HA 0.309 4.650 4.340 0.002 0.000 0.205 118 Q C 0.999 177.024 176.000 0.041 0.000 0.901 118 Q CA -0.151 55.672 55.803 0.033 0.000 0.938 118 Q CB 0.269 29.023 28.738 0.025 0.000 1.081 118 Q HN 0.156 nan 8.270 nan 0.000 0.517 119 A N 0.753 123.599 122.820 0.045 0.000 2.252 119 A HA 0.491 4.812 4.320 0.002 0.000 0.305 119 A C -0.191 177.437 177.584 0.073 0.000 1.097 119 A CA -0.519 51.550 52.037 0.053 0.000 0.849 119 A CB 0.876 19.903 19.000 0.045 0.000 1.142 119 A HN 0.053 nan 8.150 nan 0.000 0.499 120 V N 1.142 121.108 119.914 0.086 0.000 2.406 120 V HA 0.294 4.415 4.120 0.002 0.000 0.272 120 V C -0.389 175.767 176.094 0.104 0.000 1.043 120 V CA -0.165 62.210 62.300 0.124 0.000 0.915 120 V CB 0.792 32.702 31.823 0.144 0.000 0.988 120 V HN 0.667 nan 8.190 nan 0.000 0.466 121 L N 7.378 128.679 121.223 0.129 0.000 2.280 121 L HA 0.535 4.876 4.340 0.002 0.000 0.287 121 L C -0.157 176.804 176.870 0.152 0.000 1.023 121 L CA 0.024 54.929 54.840 0.109 0.000 0.819 121 L CB 0.896 43.010 42.059 0.090 0.000 1.212 121 L HN 0.533 nan 8.230 nan 0.000 0.420 122 K N 4.678 125.146 120.400 0.112 0.000 2.182 122 K HA 0.643 4.964 4.320 0.002 0.000 0.262 122 K C -1.319 175.353 176.600 0.119 0.000 0.957 122 K CA -0.921 55.452 56.287 0.142 0.000 0.842 122 K CB 2.516 35.039 32.500 0.039 0.000 1.099 122 K HN 0.373 nan 8.250 nan 0.000 0.438 123 V N 4.599 124.594 119.914 0.135 0.000 2.378 123 V HA 0.321 4.442 4.120 0.002 0.000 0.288 123 V C -0.052 176.114 176.094 0.121 0.000 1.016 123 V CA -0.824 61.545 62.300 0.115 0.000 0.840 123 V CB 1.148 33.029 31.823 0.096 0.000 0.994 123 V HN 0.646 nan 8.190 nan 0.000 0.431 124 I N 5.800 126.448 120.570 0.131 0.000 2.396 124 I HA 0.194 4.365 4.170 0.002 0.000 0.289 124 I C 0.990 177.191 176.117 0.140 0.000 1.056 124 I CA -0.011 61.376 61.300 0.144 0.000 1.365 124 I CB 1.110 39.216 38.000 0.177 0.000 1.407 124 I HN 0.585 nan 8.210 nan 0.000 0.509 125 L N 4.225 125.530 121.223 0.137 0.000 2.477 125 L HA 0.121 4.463 4.340 0.002 0.000 0.220 125 L C 0.699 177.733 176.870 0.272 0.000 1.106 125 L CA 0.124 55.050 54.840 0.143 0.000 0.851 125 L CB -0.310 41.803 42.059 0.091 0.000 0.994 125 L HN 0.650 nan 8.230 nan 0.000 0.462 126 E N 1.295 121.637 120.200 0.236 0.000 2.240 126 E HA -0.231 4.121 4.350 0.002 0.000 0.194 126 E C 1.191 177.974 176.600 0.306 0.000 1.385 126 E CA 0.636 57.181 56.400 0.242 0.000 0.686 126 E CB -1.018 28.867 29.700 0.309 0.000 1.125 126 E HN 0.582 nan 8.360 nan 0.000 0.359 127 T N -2.383 112.307 114.554 0.226 0.000 2.869 127 T HA -0.187 4.164 4.350 0.002 0.000 0.270 127 T C 1.918 176.680 174.700 0.102 0.000 1.082 127 T CA 1.244 63.485 62.100 0.235 0.000 1.123 127 T CB -0.356 68.591 68.868 0.132 0.000 0.856 127 T HN 0.471 nan 8.240 nan 0.000 0.499 128 G N -0.359 108.399 108.800 -0.069 0.000 2.501 128 G HA2 -0.126 3.835 3.960 0.002 0.000 0.220 128 G HA3 -0.126 3.835 3.960 0.002 0.000 0.220 128 G C 0.925 175.604 174.900 -0.368 0.000 1.114 128 G CA 0.385 45.341 45.100 -0.239 0.000 0.757 128 G HN 0.622 nan 8.290 nan 0.000 0.559 129 Y N -0.988 119.106 120.300 -0.342 0.000 2.457 129 Y HA 0.429 4.980 4.550 0.002 0.000 0.263 129 Y C 0.062 175.415 175.900 -0.911 0.000 1.164 129 Y CA -1.006 56.671 58.100 -0.705 0.000 1.274 129 Y CB 0.183 37.998 38.460 -1.074 0.000 1.097 129 Y HN 0.030 nan 8.280 nan 0.000 0.523 130 F N -1.455 118.574 119.950 0.132 0.000 2.593 130 F HA 0.493 5.021 4.527 0.002 0.000 0.320 130 F C 0.453 176.283 175.800 0.051 0.000 1.060 130 F CA -1.876 56.178 58.000 0.089 0.000 0.940 130 F CB 0.958 40.010 39.000 0.087 0.000 1.268 130 F HN -0.338 nan 8.300 nan 0.000 0.475 131 S N 0.380 116.230 115.700 0.250 0.000 2.669 131 S HA 0.406 4.877 4.470 0.002 0.000 0.270 131 S C -2.263 172.412 174.600 0.126 0.000 1.225 131 S CA -1.103 57.180 58.200 0.139 0.000 0.991 131 S CB 1.568 64.831 63.200 0.105 0.000 0.987 131 S HN 0.358 nan 8.310 nan 0.000 0.552 132 P HA -0.071 nan 4.420 nan 0.000 0.216 132 P C 1.003 178.333 177.300 0.050 0.000 1.150 132 P CA 1.237 64.373 63.100 0.060 0.000 0.837 132 P CB -0.012 31.713 31.700 0.041 0.000 0.786 133 E N -0.209 120.020 120.200 0.049 0.000 2.051 133 E HA -0.195 4.156 4.350 0.002 0.000 0.192 133 E C 1.971 178.589 176.600 0.030 0.000 0.991 133 E CA 1.260 57.681 56.400 0.035 0.000 0.799 133 E CB -0.628 29.093 29.700 0.036 0.000 0.748 133 E HN 0.403 nan 8.360 nan 0.000 0.449 134 E N 0.252 120.484 120.200 0.053 0.000 2.047 134 E HA -0.151 4.200 4.350 0.002 0.000 0.191 134 E C 2.159 178.728 176.600 -0.052 0.000 0.987 134 E CA 0.900 57.312 56.400 0.019 0.000 0.799 134 E CB -0.161 29.608 29.700 0.116 0.000 0.752 134 E HN 0.251 nan 8.360 nan 0.000 0.449 135 I N 1.315 121.887 120.570 0.004 0.000 2.194 135 I HA -0.324 3.847 4.170 0.002 0.000 0.246 135 I C 2.567 178.667 176.117 -0.028 0.000 1.093 135 I CA 1.087 62.377 61.300 -0.017 0.000 1.355 135 I CB -0.383 37.652 38.000 0.059 0.000 1.046 135 I HN 0.103 nan 8.210 nan 0.000 0.413 136 A N 0.803 123.619 122.820 -0.008 0.000 1.908 136 A HA -0.210 4.112 4.320 0.002 0.000 0.218 136 A C 2.411 179.982 177.584 -0.022 0.000 1.181 136 A CA 1.571 53.602 52.037 -0.008 0.000 0.627 136 A CB -0.544 18.456 19.000 0.001 0.000 0.818 136 A HN 0.346 nan 8.150 nan 0.000 0.445 137 R N -0.602 119.879 120.500 -0.033 0.000 2.090 137 R HA 0.051 4.392 4.340 0.002 0.000 0.228 137 R C 2.027 178.293 176.300 -0.057 0.000 1.110 137 R CA 1.167 57.244 56.100 -0.038 0.000 0.973 137 R CB -0.439 29.839 30.300 -0.036 0.000 0.869 137 R HN 0.513 nan 8.270 nan 0.000 0.440 138 L N 0.140 121.303 121.223 -0.099 0.000 2.056 138 L HA -0.117 4.224 4.340 0.002 0.000 0.207 138 L C 2.707 179.543 176.870 -0.056 0.000 1.078 138 L CA 1.223 55.992 54.840 -0.118 0.000 0.749 138 L CB -0.703 41.217 42.059 -0.233 0.000 0.901 138 L HN 0.214 nan 8.230 nan 0.000 0.433 139 A N 0.118 122.914 122.820 -0.039 0.000 1.902 139 A HA -0.260 4.061 4.320 0.002 0.000 0.217 139 A C 2.199 179.778 177.584 -0.008 0.000 1.181 139 A CA 1.965 53.995 52.037 -0.012 0.000 0.623 139 A CB -0.483 18.514 19.000 -0.004 0.000 0.818 139 A HN 0.373 nan 8.150 nan 0.000 0.443 140 E N 0.199 120.391 120.200 -0.013 0.000 2.077 140 E HA -0.077 4.274 4.350 0.002 0.000 0.193 140 E C 2.044 178.640 176.600 -0.007 0.000 0.989 140 E CA 1.598 57.993 56.400 -0.009 0.000 0.800 140 E CB -0.488 29.206 29.700 -0.011 0.000 0.746 140 E HN 0.477 nan 8.360 nan 0.000 0.452 141 A N 0.642 123.456 122.820 -0.010 0.000 1.902 141 A HA -0.064 4.257 4.320 0.002 0.000 0.217 141 A C 2.425 180.012 177.584 0.005 0.000 1.181 141 A CA 2.114 54.149 52.037 -0.003 0.000 0.623 141 A CB -0.982 18.014 19.000 -0.006 0.000 0.818 141 A HN 0.372 nan 8.150 nan 0.000 0.443 142 A N -0.191 122.634 122.820 0.008 0.000 1.930 142 A HA -0.042 4.279 4.320 0.002 0.000 0.217 142 A C 2.111 179.707 177.584 0.021 0.000 1.175 142 A CA 1.438 53.489 52.037 0.022 0.000 0.627 142 A CB -0.556 18.463 19.000 0.031 0.000 0.815 142 A HN 0.500 nan 8.150 nan 0.000 0.443 143 I N -0.931 119.646 120.570 0.012 0.000 2.252 143 I HA -0.246 3.925 4.170 0.002 0.000 0.245 143 I C 2.700 178.820 176.117 0.006 0.000 1.102 143 I CA 1.201 62.505 61.300 0.007 0.000 1.385 143 I CB -0.332 37.667 38.000 -0.002 0.000 1.064 143 I HN 0.282 nan 8.210 nan 0.000 0.414 144 R N 0.580 121.082 120.500 0.004 0.000 2.152 144 R HA -0.107 4.234 4.340 0.002 0.000 0.232 144 R C 2.230 178.532 176.300 0.004 0.000 1.117 144 R CA 1.326 57.427 56.100 0.002 0.000 0.981 144 R CB -0.546 29.754 30.300 -0.000 0.000 0.870 144 R HN 0.437 nan 8.270 nan 0.000 0.451 145 G N -0.827 107.978 108.800 0.008 0.000 2.650 145 G HA2 0.070 4.031 3.960 0.002 0.000 0.214 145 G HA3 0.070 4.031 3.960 0.002 0.000 0.214 145 G C 0.842 175.751 174.900 0.015 0.000 1.136 145 G CA 0.619 45.724 45.100 0.008 0.000 0.789 145 G HN 0.486 nan 8.290 nan 0.000 0.536 146 G N -1.525 107.286 108.800 0.019 0.000 2.159 146 G HA2 0.197 4.158 3.960 0.002 0.000 0.170 146 G HA3 0.197 4.158 3.960 0.002 0.000 0.170 146 G C 0.431 175.355 174.900 0.039 0.000 1.007 146 G CA 0.085 45.199 45.100 0.025 0.000 0.672 146 G HN 1.237 nan 8.290 nan 0.000 0.507 147 A N 0.291 123.137 122.820 0.044 0.000 2.540 147 A HA 0.495 4.816 4.320 0.002 0.000 0.239 147 A C 1.176 178.802 177.584 0.069 0.000 1.061 147 A CA 1.037 53.115 52.037 0.069 0.000 0.758 147 A CB 0.288 19.331 19.000 0.071 0.000 0.991 147 A HN 0.224 nan 8.150 nan 0.000 0.502 148 D N 0.633 121.107 120.400 0.124 0.000 2.277 148 D HA 0.150 4.791 4.640 0.002 0.000 0.209 148 D C -0.446 175.891 176.300 0.063 0.000 0.970 148 D CA 1.291 55.362 54.000 0.118 0.000 0.874 148 D CB 0.159 41.100 40.800 0.234 0.000 0.982 148 D HN 0.490 nan 8.370 nan 0.000 0.504 149 F N -0.011 119.958 119.950 0.031 0.000 2.588 149 F HA 0.427 4.955 4.527 0.002 0.000 0.314 149 F C -0.505 175.315 175.800 0.032 0.000 1.069 149 F CA -0.859 57.159 58.000 0.029 0.000 0.931 149 F CB 1.954 40.974 39.000 0.034 0.000 1.260 149 F HN -0.380 nan 8.300 nan 0.000 0.465 150 L N 3.015 124.369 121.223 0.219 0.000 2.298 150 L HA 0.480 4.821 4.340 0.002 0.000 0.284 150 L C -0.549 176.426 176.870 0.175 0.000 1.013 150 L CA -0.652 54.276 54.840 0.147 0.000 0.824 150 L CB 1.728 43.833 42.059 0.076 0.000 1.221 150 L HN 0.503 nan 8.230 nan 0.000 0.418 151 K N 1.076 121.569 120.400 0.155 0.000 2.206 151 K HA 0.294 4.615 4.320 0.002 0.000 0.264 151 K C 1.100 177.770 176.600 0.117 0.000 0.967 151 K CA -0.343 56.025 56.287 0.136 0.000 0.844 151 K CB 1.746 34.319 32.500 0.121 0.000 1.099 151 K HN 0.672 nan 8.250 nan 0.000 0.441 152 T N -0.265 114.349 114.554 0.101 0.000 2.737 152 T HA -0.027 4.325 4.350 0.002 0.000 0.265 152 T C 0.430 175.189 174.700 0.098 0.000 1.038 152 T CA 0.812 62.966 62.100 0.090 0.000 1.144 152 T CB -0.101 68.807 68.868 0.065 0.000 0.866 152 T HN 0.466 nan 8.240 nan 0.000 0.434 153 S N -0.078 115.681 115.700 0.098 0.000 2.638 153 S HA 0.497 4.968 4.470 0.002 0.000 0.274 153 S C 0.808 175.499 174.600 0.152 0.000 1.157 153 S CA -0.313 57.946 58.200 0.099 0.000 0.826 153 S CB 1.668 64.896 63.200 0.048 0.000 1.139 153 S HN 0.490 nan 8.310 nan 0.000 0.474 154 T N -2.157 112.495 114.554 0.162 0.000 3.054 154 T HA 0.396 4.747 4.350 0.002 0.000 0.259 154 T C 1.524 176.454 174.700 0.382 0.000 1.092 154 T CA 1.012 63.290 62.100 0.296 0.000 1.121 154 T CB -0.426 68.438 68.868 -0.007 0.000 0.912 154 T HN 1.963 nan 8.240 nan 0.000 0.489 155 G N 0.595 109.487 108.800 0.153 0.000 2.175 155 G HA2 -0.209 3.752 3.960 0.002 0.000 0.244 155 G HA3 -0.209 3.752 3.960 0.002 0.000 0.244 155 G C 0.359 175.105 174.900 -0.257 0.000 0.982 155 G CA 0.173 45.257 45.100 -0.027 0.000 0.641 155 G HN 0.546 nan 8.290 nan 0.000 0.527 156 F N 1.286 121.196 119.950 -0.067 0.000 2.746 156 F HA 0.488 5.016 4.527 0.002 0.000 0.320 156 F C 1.835 177.565 175.800 -0.117 0.000 1.097 156 F CA -0.024 57.915 58.000 -0.102 0.000 1.195 156 F CB 0.621 39.518 39.000 -0.173 0.000 1.056 156 F HN 0.360 nan 8.300 nan 0.000 0.562 157 G N 0.519 109.322 108.800 0.006 0.000 2.510 157 G HA2 0.286 4.247 3.960 0.002 0.000 0.280 157 G HA3 0.286 4.247 3.960 0.002 0.000 0.280 157 G C -1.423 173.357 174.900 -0.201 0.000 1.386 157 G CA -0.749 44.284 45.100 -0.111 0.000 1.047 157 G HN -0.082 nan 8.290 nan 0.000 0.527 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P C 0.548 177.726 177.300 -0.204 0.000 1.150 158 P CA 1.192 64.101 63.100 -0.319 0.000 0.843 158 P CB 0.089 31.488 31.700 -0.503 0.000 0.787 159 R N -3.361 117.023 120.500 -0.193 0.000 2.762 159 R HA 0.675 5.017 4.340 0.002 0.000 0.271 159 R C -0.138 176.105 176.300 -0.095 0.000 1.038 159 R CA -0.918 55.107 56.100 -0.125 0.000 0.906 159 R CB 0.260 30.496 30.300 -0.107 0.000 1.259 159 R HN -0.091 nan 8.270 nan 0.000 0.457 160 G N -0.117 108.641 108.800 -0.069 0.000 2.606 160 G HA2 0.577 4.538 3.960 0.002 0.000 0.262 160 G HA3 0.577 4.538 3.960 0.002 0.000 0.262 160 G C -0.659 174.226 174.900 -0.025 0.000 1.394 160 G CA -0.609 44.465 45.100 -0.045 0.000 1.044 160 G HN 0.721 nan 8.290 nan 0.000 0.553 161 A N -0.418 122.395 122.820 -0.010 0.000 2.462 161 A HA 0.539 4.860 4.320 0.002 0.000 0.243 161 A C 0.737 178.318 177.584 -0.005 0.000 1.076 161 A CA 0.576 52.614 52.037 0.002 0.000 0.773 161 A CB -0.036 18.970 19.000 0.010 0.000 1.010 161 A HN 1.654 nan 8.150 nan 0.000 0.493 162 S N 1.646 117.347 115.700 0.002 0.000 2.600 162 S HA 0.567 5.038 4.470 0.002 0.000 0.300 162 S C 0.678 175.280 174.600 0.003 0.000 1.087 162 S CA -0.792 57.407 58.200 -0.002 0.000 0.965 162 S CB 1.068 64.267 63.200 -0.002 0.000 1.089 162 S HN 0.540 nan 8.310 nan 0.000 0.496 163 L N 0.671 121.893 121.223 -0.001 0.000 2.083 163 L HA -0.079 4.262 4.340 0.002 0.000 0.209 163 L C 2.383 179.255 176.870 0.004 0.000 1.083 163 L CA 1.345 56.185 54.840 -0.000 0.000 0.752 163 L CB -0.626 41.431 42.059 -0.004 0.000 0.899 163 L HN 0.681 nan 8.230 nan 0.000 0.433 164 E N 0.109 120.313 120.200 0.005 0.000 2.077 164 E HA -0.198 4.154 4.350 0.002 0.000 0.193 164 E C 1.807 178.416 176.600 0.015 0.000 0.989 164 E CA 1.069 57.474 56.400 0.009 0.000 0.800 164 E CB -0.265 29.441 29.700 0.010 0.000 0.746 164 E HN 0.363 nan 8.360 nan 0.000 0.452 165 D N -0.248 120.163 120.400 0.019 0.000 2.092 165 D HA -0.134 4.507 4.640 0.002 0.000 0.193 165 D C 2.025 178.340 176.300 0.026 0.000 0.994 165 D CA 1.138 55.155 54.000 0.029 0.000 0.828 165 D CB -0.367 40.453 40.800 0.034 0.000 0.963 165 D HN 0.033 nan 8.370 nan 0.000 0.450 166 V N 1.497 121.423 119.914 0.021 0.000 2.287 166 V HA -0.260 3.861 4.120 0.002 0.000 0.248 166 V C 2.548 178.648 176.094 0.010 0.000 1.053 166 V CA 1.941 64.252 62.300 0.018 0.000 1.027 166 V CB -0.900 30.931 31.823 0.012 0.000 0.646 166 V HN 0.197 nan 8.190 nan 0.000 0.447 167 A N -0.215 122.609 122.820 0.006 0.000 1.902 167 A HA -0.206 4.115 4.320 0.002 0.000 0.217 167 A C 2.173 179.759 177.584 0.004 0.000 1.181 167 A CA 2.168 54.206 52.037 0.002 0.000 0.623 167 A CB -0.605 18.396 19.000 0.002 0.000 0.818 167 A HN 0.447 nan 8.150 nan 0.000 0.443 168 L N -0.111 121.118 121.223 0.009 0.000 1.994 168 L HA -0.108 4.233 4.340 0.002 0.000 0.208 168 L C 2.316 179.192 176.870 0.009 0.000 1.071 168 L CA 1.777 56.624 54.840 0.011 0.000 0.745 168 L CB -0.655 41.415 42.059 0.018 0.000 0.892 168 L HN 0.411 nan 8.230 nan 0.000 0.431 169 L N -1.655 119.576 121.223 0.013 0.000 2.083 169 L HA -0.211 4.130 4.340 0.002 0.000 0.209 169 L C 2.432 179.301 176.870 -0.002 0.000 1.083 169 L CA 1.016 55.863 54.840 0.011 0.000 0.752 169 L CB -0.678 41.395 42.059 0.024 0.000 0.899 169 L HN 0.141 nan 8.230 nan 0.000 0.433 170 V N -0.122 119.789 119.914 -0.005 0.000 2.358 170 V HA -0.279 3.843 4.120 0.002 0.000 0.246 170 V C 2.673 178.758 176.094 -0.015 0.000 1.047 170 V CA 1.903 64.193 62.300 -0.016 0.000 1.035 170 V CB -0.630 31.184 31.823 -0.016 0.000 0.658 170 V HN 0.460 nan 8.190 nan 0.000 0.452 171 R N -0.097 120.398 120.500 -0.009 0.000 2.075 171 R HA -0.124 4.218 4.340 0.002 0.000 0.232 171 R C 2.168 178.463 176.300 -0.009 0.000 1.126 171 R CA 1.675 57.770 56.100 -0.008 0.000 0.963 171 R CB -0.285 30.013 30.300 -0.004 0.000 0.858 171 R HN 0.376 nan 8.270 nan 0.000 0.435 172 V N 1.087 120.997 119.914 -0.007 0.000 2.358 172 V HA -0.165 3.956 4.120 0.002 0.000 0.246 172 V C 2.478 178.565 176.094 -0.012 0.000 1.047 172 V CA 1.787 64.082 62.300 -0.007 0.000 1.035 172 V CB -0.609 31.212 31.823 -0.004 0.000 0.658 172 V HN 0.551 nan 8.190 nan 0.000 0.452 173 A N -1.224 121.586 122.820 -0.017 0.000 1.933 173 A HA -0.202 4.119 4.320 0.002 0.000 0.218 173 A C 1.284 178.851 177.584 -0.028 0.000 1.175 173 A CA 1.002 53.023 52.037 -0.027 0.000 0.628 173 A CB -0.351 18.625 19.000 -0.041 0.000 0.814 173 A HN 0.589 nan 8.150 nan 0.000 0.444 174 Q N -2.020 117.765 119.800 -0.026 0.000 2.431 174 Q HA -0.223 4.118 4.340 0.002 0.000 0.344 174 Q C 0.792 176.774 176.000 -0.030 0.000 1.384 174 Q CA 1.077 56.866 55.803 -0.024 0.000 0.984 174 Q CB -2.592 26.136 28.738 -0.017 0.000 1.204 174 Q HN 1.649 nan 8.270 nan 0.000 0.392 175 G N 0.297 109.075 108.800 -0.037 0.000 2.361 175 G HA2 -0.396 3.565 3.960 0.002 0.000 0.294 175 G HA3 -0.396 3.565 3.960 0.002 0.000 0.294 175 G C 0.988 175.856 174.900 -0.053 0.000 1.004 175 G CA 1.029 46.099 45.100 -0.050 0.000 0.870 175 G HN 0.579 nan 8.290 nan 0.000 0.510 176 R N -0.412 120.059 120.500 -0.050 0.000 2.240 176 R HA 0.481 4.822 4.340 0.002 0.000 0.203 176 R C 1.163 177.423 176.300 -0.066 0.000 1.011 176 R CA 1.097 57.170 56.100 -0.045 0.000 1.007 176 R CB 0.294 30.576 30.300 -0.030 0.000 0.911 176 R HN 0.767 nan 8.270 nan 0.000 0.468 177 A N 0.259 123.021 122.820 -0.098 0.000 2.612 177 A HA 0.373 4.695 4.320 0.002 0.000 0.293 177 A C -1.358 176.078 177.584 -0.247 0.000 1.075 177 A CA -0.816 51.127 52.037 -0.156 0.000 0.680 177 A CB 1.373 20.317 19.000 -0.092 0.000 1.279 177 A HN 0.032 nan 8.150 nan 0.000 0.411 178 Q N -0.245 119.252 119.800 -0.505 0.000 2.199 178 Q HA 0.644 4.986 4.340 0.002 0.000 0.232 178 Q C -0.855 174.912 176.000 -0.387 0.000 0.969 178 Q CA -0.737 54.682 55.803 -0.641 0.000 0.925 178 Q CB 1.846 29.765 28.738 -1.364 0.000 1.198 178 Q HN 0.510 nan 8.270 nan 0.000 0.494 179 V N 1.349 121.185 119.914 -0.129 0.000 2.495 179 V HA 0.352 4.473 4.120 0.002 0.000 0.298 179 V C -0.645 175.604 176.094 0.258 0.000 1.031 179 V CA -0.714 61.639 62.300 0.089 0.000 0.871 179 V CB 1.683 33.529 31.823 0.038 0.000 0.988 179 V HN 0.577 nan 8.190 nan 0.000 0.432 180 K N 3.599 124.183 120.400 0.306 0.000 2.339 180 K HA 0.771 5.093 4.320 0.002 0.000 0.264 180 K C -0.380 176.289 176.600 0.115 0.000 0.986 180 K CA -0.441 55.977 56.287 0.218 0.000 0.866 180 K CB 1.508 34.096 32.500 0.147 0.000 1.103 180 K HN 0.834 nan 8.250 nan 0.000 0.441 181 A N 3.126 125.992 122.820 0.077 0.000 2.289 181 A HA 0.722 5.043 4.320 0.002 0.000 0.298 181 A C -0.798 176.806 177.584 0.033 0.000 1.208 181 A CA -0.371 51.695 52.037 0.047 0.000 0.845 181 A CB 0.811 19.828 19.000 0.029 0.000 1.125 181 A HN 0.812 nan 8.150 nan 0.000 0.517 182 A N 1.579 124.419 122.820 0.033 0.000 2.572 182 A HA 0.921 5.242 4.320 0.002 0.000 0.295 182 A C 0.124 177.718 177.584 0.016 0.000 1.072 182 A CA -0.080 51.971 52.037 0.024 0.000 0.691 182 A CB 1.124 20.151 19.000 0.044 0.000 1.291 182 A HN 2.797 nan 8.150 nan 0.000 0.404 183 G N -0.409 108.389 108.800 -0.003 0.000 3.409 183 G HA2 0.492 4.453 3.960 0.002 0.000 0.686 183 G HA3 0.492 4.453 3.960 0.002 0.000 0.686 183 G C 1.286 176.160 174.900 -0.044 0.000 1.017 183 G CA 0.841 45.925 45.100 -0.027 0.000 0.854 183 G HN 2.879 nan 8.290 nan 0.000 0.508 184 G N 0.495 109.257 108.800 -0.064 0.000 2.168 184 G HA2 -0.214 3.747 3.960 0.002 0.000 0.263 184 G HA3 -0.214 3.747 3.960 0.002 0.000 0.263 184 G C 0.595 175.466 174.900 -0.048 0.000 0.977 184 G CA 0.626 45.689 45.100 -0.062 0.000 0.659 184 G HN 1.713 nan 8.290 nan 0.000 0.533 185 I N 0.949 121.493 120.570 -0.044 0.000 2.329 185 I HA 0.256 4.427 4.170 0.002 0.000 0.295 185 I C 1.470 177.562 176.117 -0.041 0.000 1.109 185 I CA -0.490 60.788 61.300 -0.036 0.000 1.297 185 I CB 0.599 38.581 38.000 -0.030 0.000 1.433 185 I HN -0.012 nan 8.210 nan 0.000 0.509 186 R N 3.532 124.010 120.500 -0.037 0.000 2.335 186 R HA 0.167 4.508 4.340 0.002 0.000 0.210 186 R C -0.354 175.929 176.300 -0.028 0.000 0.892 186 R CA 0.148 56.226 56.100 -0.037 0.000 1.048 186 R CB 0.057 30.335 30.300 -0.038 0.000 1.067 186 R HN 0.707 nan 8.270 nan 0.000 0.524 187 D N -1.885 118.502 120.400 -0.022 0.000 2.552 187 D HA 0.220 4.861 4.640 0.002 0.000 0.239 187 D C 0.580 176.875 176.300 -0.009 0.000 1.139 187 D CA -0.846 53.145 54.000 -0.015 0.000 0.914 187 D CB 1.510 42.302 40.800 -0.013 0.000 1.461 187 D HN -0.333 nan 8.370 nan 0.000 0.462 188 R N 0.119 120.618 120.500 -0.002 0.000 2.091 188 R HA -0.202 4.139 4.340 0.002 0.000 0.238 188 R C 1.714 178.016 176.300 0.002 0.000 1.136 188 R CA 1.806 57.910 56.100 0.006 0.000 0.959 188 R CB -0.045 30.262 30.300 0.013 0.000 0.856 188 R HN 0.764 nan 8.270 nan 0.000 0.437 189 E N -0.657 119.542 120.200 -0.001 0.000 2.058 189 E HA -0.182 4.169 4.350 0.002 0.000 0.194 189 E C 1.448 178.044 176.600 -0.007 0.000 0.997 189 E CA 2.040 58.438 56.400 -0.003 0.000 0.801 189 E CB -0.024 29.674 29.700 -0.004 0.000 0.746 189 E HN 0.304 nan 8.360 nan 0.000 0.450 190 T N 0.711 115.259 114.554 -0.009 0.000 2.708 190 T HA -0.145 4.206 4.350 0.002 0.000 0.266 190 T C 1.885 176.578 174.700 -0.012 0.000 1.037 190 T CA 1.378 63.471 62.100 -0.012 0.000 1.146 190 T CB -0.423 68.436 68.868 -0.015 0.000 0.865 190 T HN 0.383 nan 8.240 nan 0.000 0.435 191 A N 1.474 124.288 122.820 -0.010 0.000 1.883 191 A HA -0.057 4.264 4.320 0.002 0.000 0.217 191 A C 2.332 179.907 177.584 -0.015 0.000 1.186 191 A CA 1.408 53.440 52.037 -0.008 0.000 0.624 191 A CB -0.974 18.028 19.000 0.002 0.000 0.822 191 A HN 0.486 nan 8.150 nan 0.000 0.444 192 L N -1.311 119.905 121.223 -0.012 0.000 2.083 192 L HA -0.196 4.145 4.340 0.002 0.000 0.209 192 L C 2.873 179.727 176.870 -0.027 0.000 1.083 192 L CA 1.520 56.348 54.840 -0.021 0.000 0.752 192 L CB -0.508 41.546 42.059 -0.010 0.000 0.899 192 L HN 0.372 nan 8.230 nan 0.000 0.433 193 R N -0.804 119.685 120.500 -0.019 0.000 2.092 193 R HA -0.104 4.237 4.340 0.002 0.000 0.231 193 R C 2.330 178.618 176.300 -0.021 0.000 1.119 193 R CA 1.059 57.148 56.100 -0.018 0.000 0.970 193 R CB -0.190 30.102 30.300 -0.013 0.000 0.864 193 R HN 0.273 nan 8.270 nan 0.000 0.440 194 M N 0.460 120.048 119.600 -0.021 0.000 2.117 194 M HA -0.129 4.352 4.480 0.002 0.000 0.262 194 M C 2.268 178.549 176.300 -0.031 0.000 1.065 194 M CA 1.569 56.858 55.300 -0.018 0.000 1.114 194 M CB -0.636 31.957 32.600 -0.012 0.000 1.361 194 M HN 0.182 nan 8.290 nan 0.000 0.408 195 L N -0.370 120.820 121.223 -0.055 0.000 2.056 195 L HA -0.202 4.139 4.340 0.002 0.000 0.207 195 L C 2.580 179.404 176.870 -0.077 0.000 1.078 195 L CA 1.124 55.905 54.840 -0.098 0.000 0.749 195 L CB -0.727 41.227 42.059 -0.175 0.000 0.901 195 L HN 0.320 nan 8.230 nan 0.000 0.433 196 K N 0.928 121.294 120.400 -0.056 0.000 2.103 196 K HA -0.200 4.121 4.320 0.002 0.000 0.207 196 K C 1.979 178.561 176.600 -0.032 0.000 1.048 196 K CA 1.464 57.726 56.287 -0.041 0.000 0.930 196 K CB -0.106 32.377 32.500 -0.028 0.000 0.716 196 K HN 0.267 nan 8.250 nan 0.000 0.444 197 A N -0.123 122.682 122.820 -0.025 0.000 2.216 197 A HA 0.058 4.379 4.320 0.002 0.000 0.214 197 A C 1.477 179.051 177.584 -0.017 0.000 1.160 197 A CA 1.419 53.446 52.037 -0.017 0.000 0.725 197 A CB -0.435 18.558 19.000 -0.011 0.000 0.784 197 A HN 0.666 nan 8.150 nan 0.000 0.472 198 G N -2.998 105.787 108.800 -0.026 0.000 2.260 198 G HA2 0.225 4.186 3.960 0.002 0.000 0.179 198 G HA3 0.225 4.186 3.960 0.002 0.000 0.179 198 G C 0.341 175.228 174.900 -0.022 0.000 1.002 198 G CA 0.016 45.101 45.100 -0.025 0.000 0.677 198 G HN 1.428 nan 8.290 nan 0.000 0.486 199 A N 0.807 123.618 122.820 -0.015 0.000 2.425 199 A HA 0.697 5.018 4.320 0.002 0.000 0.249 199 A C 1.478 179.065 177.584 0.005 0.000 1.084 199 A CA 1.206 53.251 52.037 0.014 0.000 0.781 199 A CB 0.622 19.636 19.000 0.024 0.000 1.019 199 A HN 1.553 nan 8.150 nan 0.000 0.490 200 S N 0.879 116.626 115.700 0.078 0.000 2.512 200 S HA 0.339 4.810 4.470 0.002 0.000 0.216 200 S C 0.561 175.301 174.600 0.232 0.000 1.006 200 S CA -0.069 58.206 58.200 0.124 0.000 0.915 200 S CB 0.061 63.327 63.200 0.110 0.000 0.824 200 S HN 0.744 nan 8.310 nan 0.000 0.497 201 R N 0.325 120.957 120.500 0.221 0.000 2.698 201 R HA 0.709 5.050 4.340 0.002 0.000 0.275 201 R C -2.098 174.249 176.300 0.080 0.000 1.001 201 R CA -0.625 55.556 56.100 0.134 0.000 0.896 201 R CB 1.347 31.669 30.300 0.035 0.000 1.218 201 R HN 0.300 nan 8.270 nan 0.000 0.462 202 L N 2.370 123.622 121.223 0.048 0.000 2.356 202 L HA 0.645 4.986 4.340 0.002 0.000 0.277 202 L C 0.239 177.102 176.870 -0.012 0.000 0.996 202 L CA -1.151 53.702 54.840 0.021 0.000 0.822 202 L CB 2.359 44.431 42.059 0.022 0.000 1.256 202 L HN 0.812 nan 8.230 nan 0.000 0.413 203 G N 0.600 109.390 108.800 -0.017 0.000 2.329 203 G HA2 0.527 4.488 3.960 0.002 0.000 0.309 203 G HA3 0.527 4.488 3.960 0.002 0.000 0.309 203 G C -0.595 174.275 174.900 -0.049 0.000 1.110 203 G CA -0.146 44.932 45.100 -0.038 0.000 0.923 203 G HN 0.464 nan 8.290 nan 0.000 0.430 204 T N 0.192 114.694 114.554 -0.085 0.000 3.012 204 T HA 0.399 4.750 4.350 0.002 0.000 0.330 204 T C 0.885 175.505 174.700 -0.135 0.000 1.321 204 T CA -0.423 61.620 62.100 -0.095 0.000 1.067 204 T CB 1.486 70.304 68.868 -0.084 0.000 1.235 204 T HN 0.193 nan 8.240 nan 0.000 0.479 205 S N 1.704 117.327 115.700 -0.129 0.000 2.558 205 S HA 0.108 4.579 4.470 0.002 0.000 0.217 205 S C 1.248 175.786 174.600 -0.103 0.000 0.975 205 S CA -0.008 58.092 58.200 -0.167 0.000 0.912 205 S CB 0.231 63.347 63.200 -0.141 0.000 0.776 205 S HN 0.650 nan 8.310 nan 0.000 0.526 206 S N 1.490 117.144 115.700 -0.077 0.000 2.552 206 S HA 0.235 4.706 4.470 0.002 0.000 0.246 206 S C 1.780 176.337 174.600 -0.072 0.000 1.019 206 S CA -0.173 57.996 58.200 -0.053 0.000 1.045 206 S CB 0.235 63.403 63.200 -0.054 0.000 0.784 206 S HN 0.572 nan 8.310 nan 0.000 0.453 207 G N 1.764 110.500 108.800 -0.107 0.000 2.469 207 G HA2 -0.215 3.747 3.960 0.002 0.000 0.219 207 G HA3 -0.215 3.747 3.960 0.002 0.000 0.219 207 G C 1.323 176.133 174.900 -0.149 0.000 1.150 207 G CA 1.199 46.072 45.100 -0.377 0.000 0.763 207 G HN 0.470 nan 8.290 nan 0.000 0.561 208 V N 1.486 121.314 119.914 -0.144 0.000 2.261 208 V HA -0.110 4.011 4.120 0.002 0.000 0.246 208 V C 3.340 179.332 176.094 -0.170 0.000 1.047 208 V CA 2.088 64.218 62.300 -0.283 0.000 1.015 208 V CB -1.026 30.620 31.823 -0.294 0.000 0.642 208 V HN 0.490 nan 8.190 nan 0.000 0.446 209 A N -0.275 122.492 122.820 -0.088 0.000 1.940 209 A HA -0.187 4.134 4.320 0.002 0.000 0.219 209 A C 2.108 179.676 177.584 -0.026 0.000 1.176 209 A CA 1.819 53.828 52.037 -0.046 0.000 0.631 209 A CB -0.616 18.365 19.000 -0.032 0.000 0.814 209 A HN 0.424 nan 8.150 nan 0.000 0.446 210 L N -0.718 120.491 121.223 -0.023 0.000 2.127 210 L HA -0.082 4.259 4.340 0.002 0.000 0.211 210 L C 1.311 178.201 176.870 0.035 0.000 1.089 210 L CA 1.568 56.413 54.840 0.007 0.000 0.757 210 L CB -0.746 41.319 42.059 0.011 0.000 0.899 210 L HN 0.471 nan 8.230 nan 0.000 0.434 211 V N 0.000 119.935 119.914 0.035 0.000 2.409 211 V HA 0.000 4.121 4.120 0.002 0.000 0.244 211 V CA 0.000 62.340 62.300 0.066 0.000 1.235 211 V CB 0.000 31.892 31.823 0.115 0.000 1.184 211 V HN 0.000 nan 8.190 nan 0.000 0.556