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 1vct_1_A DATA FIRST_RESID 9 DATA SEQUENCE YEPKSVKEIF IEMKDTVELM VDLAYASLLF GDKEIAEEVL ELEERIDLLN DATA SEQUENCE YQLMMHSVLA ARNVKEAEQV ITILQIANAI EDISNAAGDL AKMVLEGVEL DATA SEQUENCE HPVIKETILE GEEIIGKIQV YPESVIVGKT LGELDLATNT GVWIIAVRRG DATA SEQUENCE KRWIFGPNEN FKIRAGDVLI GRGTRTSIDH LKEIARGAIR VIG 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 9 Y HA 0.000 nan 4.550 nan 0.000 0.201 9 Y C 0.000 175.919 175.900 0.032 0.000 1.272 9 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 9 Y CB 0.000 38.478 38.460 0.031 0.000 1.050 10 E N 5.734 125.954 120.200 0.033 0.000 2.585 10 E HA 0.226 4.576 4.350 -0.000 0.000 0.252 10 E C -1.992 174.641 176.600 0.054 0.000 0.981 10 E CA -0.839 55.583 56.400 0.038 0.000 0.943 10 E CB 1.140 30.861 29.700 0.035 0.000 0.923 10 E HN 0.618 nan 8.360 nan 0.000 0.486 11 P HA 0.135 nan 4.420 nan 0.000 0.278 11 P C -0.787 176.587 177.300 0.124 0.000 1.238 11 P CA -0.229 62.932 63.100 0.100 0.000 0.794 11 P CB 1.120 32.860 31.700 0.067 0.000 0.955 12 K N 0.748 121.257 120.400 0.182 0.000 2.087 12 K HA 0.373 4.692 4.320 -0.000 0.000 0.255 12 K C 0.749 177.435 176.600 0.144 0.000 0.988 12 K CA -0.568 55.784 56.287 0.110 0.000 0.915 12 K CB 0.943 33.459 32.500 0.027 0.000 1.043 12 K HN 0.587 nan 8.250 nan 0.000 0.457 13 S N -0.347 115.397 115.700 0.073 0.000 2.672 13 S HA 0.123 4.593 4.470 -0.000 0.000 0.276 13 S C 1.301 175.910 174.600 0.014 0.000 1.207 13 S CA -0.930 57.320 58.200 0.083 0.000 1.002 13 S CB 1.314 64.548 63.200 0.057 0.000 0.998 13 S HN 0.302 nan 8.310 nan 0.000 0.542 14 V N 1.746 121.679 119.914 0.031 0.000 2.332 14 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 14 V C 2.734 178.826 176.094 -0.004 0.000 1.055 14 V CA 2.356 64.632 62.300 -0.039 0.000 1.038 14 V CB -0.975 30.819 31.823 -0.048 0.000 0.651 14 V HN 1.032 nan 8.190 nan 0.000 0.450 15 K N -0.010 120.410 120.400 0.034 0.000 2.057 15 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 15 K C 2.095 178.763 176.600 0.113 0.000 1.049 15 K CA 1.790 58.138 56.287 0.103 0.000 0.931 15 K CB -0.116 32.432 32.500 0.080 0.000 0.714 15 K HN 0.587 nan 8.250 nan 0.000 0.440 16 E N 0.458 120.695 120.200 0.061 0.000 2.077 16 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 16 E C 2.050 178.678 176.600 0.046 0.000 0.989 16 E CA 1.500 57.928 56.400 0.048 0.000 0.800 16 E CB -0.124 29.594 29.700 0.030 0.000 0.746 16 E HN 0.369 nan 8.360 nan 0.000 0.452 17 I N 0.327 120.911 120.570 0.023 0.000 2.226 17 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 17 I C 2.268 178.456 176.117 0.119 0.000 1.100 17 I CA 0.775 62.087 61.300 0.019 0.000 1.374 17 I CB -0.221 37.734 38.000 -0.074 0.000 1.057 17 I HN 0.060 nan 8.210 nan 0.000 0.413 18 F N 1.626 121.548 119.950 -0.046 0.000 2.102 18 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 18 F C 2.338 178.125 175.800 -0.020 0.000 1.105 18 F CA 1.451 59.433 58.000 -0.031 0.000 1.239 18 F CB -0.417 38.568 39.000 -0.025 0.000 0.991 18 F HN -0.084 nan 8.300 nan 0.000 0.474 19 I N -0.301 120.307 120.570 0.064 0.000 2.226 19 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 19 I C 2.476 178.567 176.117 -0.042 0.000 1.100 19 I CA 1.625 62.907 61.300 -0.031 0.000 1.374 19 I CB -0.490 37.524 38.000 0.023 0.000 1.057 19 I HN 0.193 nan 8.210 nan 0.000 0.413 20 E N 0.753 120.951 120.200 -0.003 0.000 2.106 20 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 20 E C 2.385 178.967 176.600 -0.030 0.000 0.984 20 E CA 1.122 57.520 56.400 -0.004 0.000 0.806 20 E CB 0.047 29.755 29.700 0.013 0.000 0.750 20 E HN 0.416 nan 8.360 nan 0.000 0.458 21 M N 0.380 119.955 119.600 -0.041 0.000 2.086 21 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 21 M C 2.493 178.719 176.300 -0.124 0.000 1.067 21 M CA 1.503 56.766 55.300 -0.063 0.000 1.116 21 M CB -0.251 32.328 32.600 -0.035 0.000 1.348 21 M HN -0.045 nan 8.290 nan 0.000 0.407 22 K N 0.455 120.727 120.400 -0.213 0.000 2.026 22 K HA -0.206 4.113 4.320 -0.000 0.000 0.208 22 K C 1.407 177.920 176.600 -0.145 0.000 1.048 22 K CA 1.926 58.075 56.287 -0.231 0.000 0.929 22 K CB -0.049 32.259 32.500 -0.320 0.000 0.713 22 K HN 0.204 nan 8.250 nan 0.000 0.439 23 D N -0.053 120.286 120.400 -0.102 0.000 2.117 23 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 23 D C 1.850 178.129 176.300 -0.035 0.000 0.987 23 D CA 1.479 55.447 54.000 -0.054 0.000 0.829 23 D CB -0.477 40.326 40.800 0.004 0.000 0.961 23 D HN 0.274 nan 8.370 nan 0.000 0.460 24 T N 0.458 114.992 114.554 -0.034 0.000 2.708 24 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 24 T C 2.228 176.899 174.700 -0.048 0.000 1.037 24 T CA 0.758 62.842 62.100 -0.027 0.000 1.146 24 T CB -0.274 68.578 68.868 -0.025 0.000 0.865 24 T HN -0.024 nan 8.240 nan 0.000 0.435 25 V N 1.389 121.262 119.914 -0.068 0.000 2.515 25 V HA -0.140 3.979 4.120 -0.000 0.000 0.250 25 V C 2.409 178.455 176.094 -0.080 0.000 1.058 25 V CA 1.548 63.803 62.300 -0.076 0.000 1.064 25 V CB -0.610 31.163 31.823 -0.084 0.000 0.675 25 V HN 0.525 nan 8.190 nan 0.000 0.461 26 E N -0.084 120.062 120.200 -0.091 0.000 2.072 26 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 26 E C 2.124 178.682 176.600 -0.070 0.000 0.985 26 E CA 1.293 57.630 56.400 -0.105 0.000 0.801 26 E CB -0.231 29.369 29.700 -0.167 0.000 0.750 26 E HN 0.430 nan 8.360 nan 0.000 0.452 27 L N 0.670 121.873 121.223 -0.032 0.000 2.042 27 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 27 L C 2.092 178.954 176.870 -0.012 0.000 1.076 27 L CA 1.735 56.592 54.840 0.027 0.000 0.749 27 L CB -0.303 41.795 42.059 0.065 0.000 0.893 27 L HN 0.174 nan 8.230 nan 0.000 0.432 28 M N -1.790 117.778 119.600 -0.054 0.000 2.080 28 M HA -0.239 4.241 4.480 -0.000 0.000 0.260 28 M C 2.101 178.339 176.300 -0.104 0.000 1.068 28 M CA 1.939 57.184 55.300 -0.092 0.000 1.109 28 M CB -0.486 32.054 32.600 -0.099 0.000 1.342 28 M HN 0.183 nan 8.290 nan 0.000 0.405 29 V N 0.400 120.258 119.914 -0.093 0.000 2.343 29 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 29 V C 1.792 177.860 176.094 -0.044 0.000 1.051 29 V CA 1.920 64.147 62.300 -0.122 0.000 1.036 29 V CB -0.789 30.994 31.823 -0.066 0.000 0.654 29 V HN 0.411 nan 8.190 nan 0.000 0.451 30 D N 0.114 120.541 120.400 0.045 0.000 2.117 30 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 30 D C 2.140 178.502 176.300 0.103 0.000 0.987 30 D CA 1.215 55.294 54.000 0.132 0.000 0.829 30 D CB -0.235 40.636 40.800 0.117 0.000 0.961 30 D HN 0.337 nan 8.370 nan 0.000 0.460 31 L N 0.538 121.776 121.223 0.025 0.000 2.141 31 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 31 L C 2.498 179.329 176.870 -0.064 0.000 1.094 31 L CA 0.775 55.603 54.840 -0.020 0.000 0.763 31 L CB -0.357 41.634 42.059 -0.114 0.000 0.908 31 L HN -0.028 nan 8.230 nan 0.000 0.437 32 A N -0.405 122.343 122.820 -0.121 0.000 1.877 32 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 32 A C 2.026 179.523 177.584 -0.145 0.000 1.186 32 A CA 1.490 53.416 52.037 -0.185 0.000 0.620 32 A CB -0.821 17.999 19.000 -0.300 0.000 0.822 32 A HN 0.318 nan 8.150 nan 0.000 0.443 33 Y N -0.033 120.231 120.300 -0.060 0.000 2.224 33 Y HA -0.089 4.461 4.550 -0.000 0.000 0.289 33 Y C 2.932 178.766 175.900 -0.109 0.000 1.146 33 Y CA 0.608 58.663 58.100 -0.075 0.000 1.182 33 Y CB -0.782 37.640 38.460 -0.064 0.000 0.983 33 Y HN 0.331 nan 8.280 nan 0.000 0.524 34 A N -0.280 122.594 122.820 0.089 0.000 1.902 34 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 34 A C 2.482 180.088 177.584 0.036 0.000 1.181 34 A CA 2.109 54.164 52.037 0.030 0.000 0.623 34 A CB -1.141 17.984 19.000 0.208 0.000 0.818 34 A HN 0.497 nan 8.150 nan 0.000 0.443 35 S N -0.063 115.660 115.700 0.038 0.000 2.382 35 S HA -0.092 4.377 4.470 -0.000 0.000 0.228 35 S C 1.871 176.488 174.600 0.029 0.000 1.027 35 S CA 1.473 59.699 58.200 0.044 0.000 0.991 35 S CB -0.661 62.522 63.200 -0.028 0.000 0.823 35 S HN 0.447 nan 8.310 nan 0.000 0.469 36 L N 0.125 121.341 121.223 -0.011 0.000 2.072 36 L HA 0.066 4.406 4.340 -0.000 0.000 0.205 36 L C 2.630 179.467 176.870 -0.054 0.000 1.079 36 L CA 0.872 55.706 54.840 -0.010 0.000 0.752 36 L CB -0.578 41.491 42.059 0.016 0.000 0.906 36 L HN 0.310 nan 8.230 nan 0.000 0.436 37 L N -0.446 120.667 121.223 -0.184 0.000 2.046 37 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 37 L C 1.781 178.452 176.870 -0.331 0.000 1.077 37 L CA 2.013 56.631 54.840 -0.370 0.000 0.747 37 L CB -0.412 41.212 42.059 -0.726 0.000 0.896 37 L HN 0.070 nan 8.230 nan 0.000 0.432 38 F N 0.181 120.183 119.950 0.087 0.000 2.727 38 F HA 0.442 4.969 4.527 -0.000 0.000 0.302 38 F C 1.804 177.656 175.800 0.087 0.000 1.097 38 F CA -0.117 57.941 58.000 0.098 0.000 1.330 38 F CB -0.998 38.086 39.000 0.141 0.000 1.084 38 F HN 0.135 nan 8.300 nan 0.000 0.578 39 G N 1.324 110.229 108.800 0.174 0.000 2.341 39 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.292 39 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.292 39 G C -0.178 174.814 174.900 0.153 0.000 1.021 39 G CA 0.438 45.614 45.100 0.127 0.000 0.905 39 G HN 0.372 nan 8.290 nan 0.000 0.508 40 D N -0.197 120.318 120.400 0.192 0.000 2.359 40 D HA 0.281 4.921 4.640 -0.000 0.000 0.230 40 D C 1.497 177.861 176.300 0.107 0.000 1.118 40 D CA -0.491 53.624 54.000 0.192 0.000 0.844 40 D CB 0.503 41.473 40.800 0.284 0.000 1.059 40 D HN 0.336 nan 8.370 nan 0.000 0.493 41 K N 2.178 122.635 120.400 0.095 0.000 2.211 41 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 41 K C 1.413 178.034 176.600 0.036 0.000 1.050 41 K CA 0.785 57.103 56.287 0.051 0.000 0.945 41 K CB 0.516 33.048 32.500 0.053 0.000 0.732 41 K HN 0.506 nan 8.250 nan 0.000 0.451 42 E N 0.794 121.046 120.200 0.087 0.000 2.107 42 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 42 E C 1.998 178.549 176.600 -0.081 0.000 0.982 42 E CA 0.784 57.234 56.400 0.082 0.000 0.809 42 E CB -0.025 29.837 29.700 0.270 0.000 0.756 42 E HN 0.281 nan 8.360 nan 0.000 0.459 43 I N 1.284 121.757 120.570 -0.162 0.000 2.252 43 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 43 I C 2.613 178.546 176.117 -0.308 0.000 1.102 43 I CA 0.850 61.944 61.300 -0.344 0.000 1.385 43 I CB -0.349 37.508 38.000 -0.237 0.000 1.064 43 I HN 0.056 nan 8.210 nan 0.000 0.414 44 A N 0.642 123.367 122.820 -0.158 0.000 1.908 44 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 44 A C 2.213 179.704 177.584 -0.156 0.000 1.181 44 A CA 2.227 54.184 52.037 -0.134 0.000 0.627 44 A CB -0.580 18.380 19.000 -0.067 0.000 0.818 44 A HN 0.437 nan 8.150 nan 0.000 0.445 45 E N 0.151 120.268 120.200 -0.138 0.000 2.110 45 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 45 E C 1.859 178.340 176.600 -0.197 0.000 0.988 45 E CA 1.675 58.002 56.400 -0.123 0.000 0.804 45 E CB -0.243 29.419 29.700 -0.063 0.000 0.745 45 E HN 0.596 nan 8.360 nan 0.000 0.458 46 E N -0.257 119.731 120.200 -0.354 0.000 2.110 46 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 46 E C 1.936 178.307 176.600 -0.381 0.000 0.988 46 E CA 1.416 57.502 56.400 -0.523 0.000 0.804 46 E CB -0.367 28.552 29.700 -1.302 0.000 0.745 46 E HN 0.196 nan 8.360 nan 0.000 0.458 47 V N 0.892 120.606 119.914 -0.333 0.000 2.287 47 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 47 V C 2.489 178.484 176.094 -0.164 0.000 1.053 47 V CA 1.848 64.010 62.300 -0.230 0.000 1.027 47 V CB -0.539 31.166 31.823 -0.197 0.000 0.646 47 V HN 0.340 nan 8.190 nan 0.000 0.447 48 L N -0.487 120.650 121.223 -0.143 0.000 2.083 48 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 48 L C 2.547 179.362 176.870 -0.092 0.000 1.083 48 L CA 1.644 56.423 54.840 -0.102 0.000 0.752 48 L CB -0.680 41.329 42.059 -0.082 0.000 0.899 48 L HN 0.406 nan 8.230 nan 0.000 0.433 49 E N 0.264 120.399 120.200 -0.108 0.000 2.106 49 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 49 E C 2.352 178.904 176.600 -0.080 0.000 0.984 49 E CA 0.899 57.248 56.400 -0.085 0.000 0.806 49 E CB -0.037 29.610 29.700 -0.088 0.000 0.750 49 E HN 0.462 nan 8.360 nan 0.000 0.458 50 L N 0.668 121.827 121.223 -0.106 0.000 2.201 50 L HA -0.150 4.189 4.340 -0.000 0.000 0.212 50 L C 2.529 179.359 176.870 -0.066 0.000 1.105 50 L CA 0.917 55.705 54.840 -0.086 0.000 0.775 50 L CB -0.248 41.745 42.059 -0.110 0.000 0.913 50 L HN 0.168 nan 8.230 nan 0.000 0.440 51 E N 0.581 120.738 120.200 -0.073 0.000 2.153 51 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 51 E C 1.904 178.480 176.600 -0.040 0.000 0.988 51 E CA 1.125 57.491 56.400 -0.057 0.000 0.811 51 E CB 0.167 29.829 29.700 -0.062 0.000 0.746 51 E HN 0.506 nan 8.360 nan 0.000 0.466 52 E N -0.106 120.070 120.200 -0.041 0.000 2.107 52 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 52 E C 2.170 178.757 176.600 -0.020 0.000 0.982 52 E CA 0.710 57.092 56.400 -0.030 0.000 0.809 52 E CB -0.030 29.650 29.700 -0.033 0.000 0.756 52 E HN 0.013 nan 8.360 nan 0.000 0.459 53 R N 1.298 121.785 120.500 -0.022 0.000 2.092 53 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 53 R C 2.039 178.339 176.300 -0.001 0.000 1.119 53 R CA 1.082 57.176 56.100 -0.010 0.000 0.970 53 R CB -0.369 29.923 30.300 -0.013 0.000 0.864 53 R HN 0.101 nan 8.270 nan 0.000 0.440 54 I N 1.248 121.812 120.570 -0.009 0.000 2.226 54 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 54 I C 1.276 177.405 176.117 0.020 0.000 1.100 54 I CA 1.508 62.808 61.300 -0.000 0.000 1.374 54 I CB -1.075 36.916 38.000 -0.016 0.000 1.057 54 I HN 0.216 nan 8.210 nan 0.000 0.413 55 D N 0.629 121.038 120.400 0.016 0.000 2.117 55 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 55 D C 2.161 178.501 176.300 0.067 0.000 0.987 55 D CA 0.891 54.913 54.000 0.037 0.000 0.829 55 D CB -0.249 40.560 40.800 0.015 0.000 0.961 55 D HN 0.205 nan 8.370 nan 0.000 0.460 56 L N 0.617 121.865 121.223 0.042 0.000 2.056 56 L HA -0.075 4.264 4.340 -0.000 0.000 0.207 56 L C 2.096 179.027 176.870 0.101 0.000 1.078 56 L CA 1.363 56.237 54.840 0.057 0.000 0.749 56 L CB -0.597 41.473 42.059 0.019 0.000 0.901 56 L HN -0.013 nan 8.230 nan 0.000 0.433 57 L N -0.319 120.943 121.223 0.066 0.000 2.093 57 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 57 L C 2.348 179.261 176.870 0.072 0.000 1.085 57 L CA 1.464 56.337 54.840 0.056 0.000 0.755 57 L CB -0.708 41.373 42.059 0.036 0.000 0.904 57 L HN 0.416 nan 8.230 nan 0.000 0.435 58 N N -0.430 118.322 118.700 0.086 0.000 2.166 58 N HA -0.269 4.471 4.740 -0.000 0.000 0.186 58 N C 1.847 177.413 175.510 0.093 0.000 1.019 58 N CA 1.259 54.360 53.050 0.084 0.000 0.856 58 N CB -0.194 38.340 38.487 0.079 0.000 0.993 58 N HN 0.292 nan 8.380 nan 0.000 0.426 59 Y N 1.051 121.361 120.300 0.017 0.000 2.163 59 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 59 Y C 2.211 178.133 175.900 0.038 0.000 1.136 59 Y CA 1.765 59.880 58.100 0.024 0.000 1.147 59 Y CB -0.222 38.250 38.460 0.021 0.000 0.987 59 Y HN 0.221 nan 8.280 nan 0.000 0.509 60 Q N -0.628 119.276 119.800 0.173 0.000 2.124 60 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 60 Q C 2.170 178.168 176.000 -0.004 0.000 0.977 60 Q CA 1.616 57.481 55.803 0.104 0.000 0.850 60 Q CB -0.376 28.386 28.738 0.040 0.000 0.901 60 Q HN 0.462 nan 8.270 nan 0.000 0.429 61 L N 0.385 121.582 121.223 -0.043 0.000 2.046 61 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 61 L C 2.089 178.936 176.870 -0.040 0.000 1.077 61 L CA 1.743 56.548 54.840 -0.058 0.000 0.747 61 L CB -0.240 41.813 42.059 -0.010 0.000 0.896 61 L HN 0.236 nan 8.230 nan 0.000 0.432 62 M N -2.125 117.429 119.600 -0.077 0.000 2.132 62 M HA -0.199 4.280 4.480 -0.000 0.000 0.263 62 M C 2.170 178.397 176.300 -0.120 0.000 1.065 62 M CA 1.364 56.594 55.300 -0.116 0.000 1.122 62 M CB -0.355 32.138 32.600 -0.178 0.000 1.365 62 M HN 0.252 nan 8.290 nan 0.000 0.411 63 M N -0.405 119.106 119.600 -0.148 0.000 2.065 63 M HA -0.207 4.273 4.480 -0.000 0.000 0.259 63 M C 2.076 178.379 176.300 0.004 0.000 1.069 63 M CA 2.076 57.320 55.300 -0.094 0.000 1.110 63 M CB -1.535 31.041 32.600 -0.039 0.000 1.328 63 M HN 0.258 nan 8.290 nan 0.000 0.405 64 H N -0.223 118.800 119.070 -0.079 0.000 2.321 64 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 64 H C 2.344 177.631 175.328 -0.067 0.000 1.087 64 H CA 1.990 58.004 56.048 -0.056 0.000 1.319 64 H CB -0.497 29.241 29.762 -0.041 0.000 1.379 64 H HN 0.307 nan 8.280 nan 0.000 0.501 65 S N -0.352 115.378 115.700 0.050 0.000 2.368 65 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 65 S C 2.475 177.052 174.600 -0.037 0.000 1.030 65 S CA 1.166 59.353 58.200 -0.021 0.000 0.999 65 S CB -0.386 62.780 63.200 -0.057 0.000 0.844 65 S HN 0.135 nan 8.310 nan 0.000 0.459 66 V N 2.211 122.097 119.914 -0.046 0.000 2.261 66 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 66 V C 2.170 178.234 176.094 -0.049 0.000 1.047 66 V CA 1.598 63.866 62.300 -0.052 0.000 1.015 66 V CB -0.729 31.055 31.823 -0.066 0.000 0.642 66 V HN 0.431 nan 8.190 nan 0.000 0.446 67 L N 0.109 121.298 121.223 -0.058 0.000 2.265 67 L HA -0.126 4.213 4.340 -0.000 0.000 0.215 67 L C 2.466 179.303 176.870 -0.054 0.000 1.117 67 L CA 1.300 56.101 54.840 -0.063 0.000 0.782 67 L CB -0.649 41.353 42.059 -0.095 0.000 0.914 67 L HN 0.378 nan 8.230 nan 0.000 0.441 68 A N -0.235 122.558 122.820 -0.046 0.000 2.169 68 A HA 0.339 4.659 4.320 -0.000 0.000 0.212 68 A C 1.212 178.777 177.584 -0.032 0.000 1.153 68 A CA 0.645 52.660 52.037 -0.036 0.000 0.756 68 A CB -0.232 18.753 19.000 -0.025 0.000 0.813 68 A HN 0.263 nan 8.150 nan 0.000 0.471 69 A N -0.234 122.566 122.820 -0.034 0.000 2.276 69 A HA 0.673 4.993 4.320 -0.000 0.000 0.316 69 A C 0.687 178.255 177.584 -0.027 0.000 1.229 69 A CA -0.659 51.360 52.037 -0.030 0.000 0.851 69 A CB 0.462 19.443 19.000 -0.032 0.000 1.165 69 A HN 0.406 nan 8.150 nan 0.000 0.513 70 R N 0.902 121.388 120.500 -0.023 0.000 2.453 70 R HA 0.118 4.458 4.340 -0.000 0.000 0.233 70 R C -0.240 176.049 176.300 -0.018 0.000 0.895 70 R CA 0.539 56.626 56.100 -0.021 0.000 1.028 70 R CB 0.348 30.637 30.300 -0.019 0.000 1.255 70 R HN 0.890 nan 8.270 nan 0.000 0.571 71 N N -2.026 116.664 118.700 -0.017 0.000 2.509 71 N HA 0.173 4.912 4.740 -0.000 0.000 0.280 71 N C 0.664 176.164 175.510 -0.016 0.000 1.306 71 N CA -0.822 52.218 53.050 -0.015 0.000 0.782 71 N CB 0.892 39.371 38.487 -0.013 0.000 1.493 71 N HN -0.332 nan 8.380 nan 0.000 0.498 72 V N 0.103 120.008 119.914 -0.014 0.000 2.250 72 V HA -0.303 3.816 4.120 -0.000 0.000 0.250 72 V C 2.451 178.536 176.094 -0.015 0.000 1.060 72 V CA 2.351 64.643 62.300 -0.014 0.000 1.030 72 V CB -0.826 30.990 31.823 -0.012 0.000 0.643 72 V HN 0.858 nan 8.190 nan 0.000 0.445 73 K N -0.157 120.235 120.400 -0.014 0.000 2.026 73 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 73 K C 2.162 178.751 176.600 -0.018 0.000 1.048 73 K CA 1.980 58.258 56.287 -0.015 0.000 0.929 73 K CB -0.173 32.319 32.500 -0.013 0.000 0.713 73 K HN 0.614 nan 8.250 nan 0.000 0.439 74 E N 0.004 120.193 120.200 -0.019 0.000 2.077 74 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 74 E C 2.005 178.588 176.600 -0.028 0.000 0.989 74 E CA 1.061 57.447 56.400 -0.024 0.000 0.800 74 E CB -0.150 29.536 29.700 -0.023 0.000 0.746 74 E HN 0.432 nan 8.360 nan 0.000 0.452 75 A N 1.737 124.541 122.820 -0.026 0.000 1.877 75 A HA -0.260 4.059 4.320 -0.000 0.000 0.216 75 A C 1.966 179.533 177.584 -0.028 0.000 1.186 75 A CA 1.617 53.638 52.037 -0.028 0.000 0.620 75 A CB -0.511 18.475 19.000 -0.023 0.000 0.822 75 A HN 0.177 nan 8.150 nan 0.000 0.443 76 E N -0.536 119.650 120.200 -0.024 0.000 2.118 76 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 76 E C 2.276 178.859 176.600 -0.028 0.000 0.992 76 E CA 1.497 57.884 56.400 -0.023 0.000 0.804 76 E CB -0.194 29.496 29.700 -0.018 0.000 0.741 76 E HN 0.740 nan 8.360 nan 0.000 0.458 77 Q N 0.122 119.903 119.800 -0.031 0.000 2.083 77 Q HA -0.108 4.232 4.340 -0.000 0.000 0.198 77 Q C 2.574 178.540 176.000 -0.057 0.000 0.969 77 Q CA 1.487 57.267 55.803 -0.039 0.000 0.838 77 Q CB 0.042 28.759 28.738 -0.035 0.000 0.900 77 Q HN 0.322 nan 8.270 nan 0.000 0.436 78 V N -1.690 118.190 119.914 -0.058 0.000 2.515 78 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 78 V C 1.941 177.990 176.094 -0.076 0.000 1.058 78 V CA 1.321 63.576 62.300 -0.076 0.000 1.064 78 V CB -0.659 31.126 31.823 -0.063 0.000 0.675 78 V HN 0.272 nan 8.190 nan 0.000 0.461 79 I N 2.360 122.898 120.570 -0.054 0.000 2.286 79 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 79 I C 2.919 179.010 176.117 -0.043 0.000 1.115 79 I CA 2.128 63.402 61.300 -0.043 0.000 1.392 79 I CB -0.656 37.326 38.000 -0.030 0.000 1.065 79 I HN 0.604 nan 8.210 nan 0.000 0.418 80 T N -0.764 113.763 114.554 -0.046 0.000 2.867 80 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 80 T C 1.790 176.457 174.700 -0.056 0.000 1.057 80 T CA 0.957 63.036 62.100 -0.036 0.000 1.136 80 T CB -0.551 68.300 68.868 -0.029 0.000 0.874 80 T HN 0.284 nan 8.240 nan 0.000 0.466 81 I N 0.871 121.364 120.570 -0.128 0.000 2.252 81 I HA -0.045 4.125 4.170 -0.000 0.000 0.245 81 I C 2.536 178.561 176.117 -0.153 0.000 1.102 81 I CA 1.094 62.235 61.300 -0.264 0.000 1.385 81 I CB -0.373 37.392 38.000 -0.390 0.000 1.064 81 I HN 0.219 nan 8.210 nan 0.000 0.414 82 L N 0.008 121.175 121.223 -0.092 0.000 2.083 82 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 82 L C 2.593 179.467 176.870 0.006 0.000 1.083 82 L CA 1.380 56.197 54.840 -0.038 0.000 0.752 82 L CB -0.668 41.368 42.059 -0.039 0.000 0.899 82 L HN 0.322 nan 8.230 nan 0.000 0.433 83 Q N 0.058 119.861 119.800 0.005 0.000 2.084 83 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 83 Q C 2.337 178.370 176.000 0.056 0.000 0.978 83 Q CA 1.417 57.233 55.803 0.023 0.000 0.844 83 Q CB -0.043 28.703 28.738 0.013 0.000 0.898 83 Q HN 0.541 nan 8.270 nan 0.000 0.426 84 I N 0.259 120.887 120.570 0.098 0.000 2.252 84 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 84 I C 2.357 178.591 176.117 0.195 0.000 1.102 84 I CA 0.763 62.166 61.300 0.171 0.000 1.385 84 I CB -0.371 37.830 38.000 0.335 0.000 1.064 84 I HN 0.149 nan 8.210 nan 0.000 0.414 85 A N 1.016 123.983 122.820 0.245 0.000 1.933 85 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 85 A C 2.028 179.669 177.584 0.096 0.000 1.175 85 A CA 2.341 54.508 52.037 0.216 0.000 0.628 85 A CB -0.899 18.215 19.000 0.189 0.000 0.814 85 A HN 0.505 nan 8.150 nan 0.000 0.444 86 N N 0.143 118.882 118.700 0.066 0.000 2.188 86 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 86 N C 1.677 177.203 175.510 0.026 0.000 1.018 86 N CA 1.758 54.830 53.050 0.036 0.000 0.858 86 N CB -0.324 38.178 38.487 0.025 0.000 0.989 86 N HN 0.337 nan 8.380 nan 0.000 0.426 87 A N 0.389 123.227 122.820 0.030 0.000 1.930 87 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 87 A C 2.261 179.844 177.584 -0.002 0.000 1.175 87 A CA 0.937 52.982 52.037 0.012 0.000 0.627 87 A CB -0.674 18.335 19.000 0.015 0.000 0.815 87 A HN 0.399 nan 8.150 nan 0.000 0.443 88 I N -0.524 120.047 120.570 0.002 0.000 2.226 88 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 88 I C 2.486 178.591 176.117 -0.021 0.000 1.100 88 I CA 1.153 62.438 61.300 -0.026 0.000 1.374 88 I CB -0.303 37.673 38.000 -0.039 0.000 1.057 88 I HN 0.323 nan 8.210 nan 0.000 0.413 89 E N 0.786 120.986 120.200 -0.001 0.000 2.110 89 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 89 E C 1.680 178.271 176.600 -0.015 0.000 0.988 89 E CA 1.251 57.649 56.400 -0.003 0.000 0.804 89 E CB -0.204 29.503 29.700 0.012 0.000 0.745 89 E HN 0.474 nan 8.360 nan 0.000 0.458 90 D N 0.373 120.765 120.400 -0.013 0.000 2.144 90 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 90 D C 2.076 178.356 176.300 -0.032 0.000 0.984 90 D CA 0.632 54.620 54.000 -0.020 0.000 0.834 90 D CB -0.172 40.619 40.800 -0.015 0.000 0.955 90 D HN 0.237 nan 8.370 nan 0.000 0.465 91 I N 0.220 120.768 120.570 -0.037 0.000 2.286 91 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 91 I C 2.482 178.561 176.117 -0.063 0.000 1.104 91 I CA 0.599 61.869 61.300 -0.051 0.000 1.397 91 I CB -0.180 37.787 38.000 -0.054 0.000 1.072 91 I HN -0.065 nan 8.210 nan 0.000 0.417 92 S N 1.178 116.844 115.700 -0.056 0.000 2.359 92 S HA -0.211 4.258 4.470 -0.000 0.000 0.224 92 S C 1.904 176.465 174.600 -0.064 0.000 1.035 92 S CA 1.721 59.885 58.200 -0.061 0.000 1.018 92 S CB -0.332 62.840 63.200 -0.047 0.000 0.876 92 S HN 0.415 nan 8.310 nan 0.000 0.448 93 N N 1.171 119.840 118.700 -0.051 0.000 2.188 93 N HA -0.021 4.719 4.740 -0.000 0.000 0.184 93 N C 1.941 177.414 175.510 -0.062 0.000 1.018 93 N CA 1.186 54.206 53.050 -0.050 0.000 0.858 93 N CB -0.517 37.949 38.487 -0.035 0.000 0.989 93 N HN 0.546 nan 8.380 nan 0.000 0.426 94 A N 1.205 123.985 122.820 -0.066 0.000 1.898 94 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 94 A C 2.386 179.902 177.584 -0.113 0.000 1.181 94 A CA 1.708 53.697 52.037 -0.079 0.000 0.620 94 A CB -0.629 18.327 19.000 -0.074 0.000 0.819 94 A HN 0.313 nan 8.150 nan 0.000 0.442 95 A N -0.476 122.268 122.820 -0.127 0.000 1.933 95 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 95 A C 2.365 179.863 177.584 -0.144 0.000 1.175 95 A CA 1.830 53.767 52.037 -0.168 0.000 0.628 95 A CB -1.283 17.623 19.000 -0.157 0.000 0.814 95 A HN 0.717 nan 8.150 nan 0.000 0.444 96 G N -0.335 108.399 108.800 -0.110 0.000 2.422 96 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.218 96 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.218 96 G C 1.094 175.942 174.900 -0.086 0.000 1.140 96 G CA 1.122 46.165 45.100 -0.095 0.000 0.775 96 G HN 0.459 nan 8.290 nan 0.000 0.545 97 D N 0.529 120.879 120.400 -0.083 0.000 2.144 97 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 97 D C 2.645 178.898 176.300 -0.078 0.000 0.978 97 D CA 0.410 54.368 54.000 -0.069 0.000 0.833 97 D CB -0.110 40.653 40.800 -0.061 0.000 0.961 97 D HN 0.311 nan 8.370 nan 0.000 0.470 98 L N 0.659 121.816 121.223 -0.109 0.000 2.056 98 L HA -0.088 4.251 4.340 -0.000 0.000 0.207 98 L C 2.595 179.406 176.870 -0.098 0.000 1.078 98 L CA 1.040 55.809 54.840 -0.119 0.000 0.749 98 L CB -0.493 41.446 42.059 -0.201 0.000 0.901 98 L HN -0.040 nan 8.230 nan 0.000 0.433 99 A N 0.232 122.986 122.820 -0.109 0.000 1.933 99 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 99 A C 2.398 179.942 177.584 -0.065 0.000 1.175 99 A CA 1.951 53.932 52.037 -0.093 0.000 0.628 99 A CB -0.488 18.444 19.000 -0.112 0.000 0.814 99 A HN 0.328 nan 8.150 nan 0.000 0.444 100 K N -0.833 119.531 120.400 -0.061 0.000 2.152 100 K HA -0.135 4.184 4.320 -0.000 0.000 0.206 100 K C 1.997 178.579 176.600 -0.031 0.000 1.048 100 K CA 1.674 57.935 56.287 -0.043 0.000 0.933 100 K CB -0.255 32.221 32.500 -0.041 0.000 0.721 100 K HN 0.540 nan 8.250 nan 0.000 0.447 101 M N -0.006 119.574 119.600 -0.033 0.000 2.159 101 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 101 M C 2.016 178.310 176.300 -0.010 0.000 1.063 101 M CA 1.227 56.515 55.300 -0.019 0.000 1.110 101 M CB 0.007 32.595 32.600 -0.020 0.000 1.374 101 M HN -0.014 nan 8.290 nan 0.000 0.411 102 V N 0.418 120.323 119.914 -0.014 0.000 2.379 102 V HA -0.205 3.914 4.120 -0.000 0.000 0.245 102 V C 2.205 178.301 176.094 0.003 0.000 1.044 102 V CA 1.384 63.684 62.300 -0.001 0.000 1.036 102 V CB -0.561 31.260 31.823 -0.003 0.000 0.664 102 V HN 0.455 nan 8.190 nan 0.000 0.453 103 L N -0.193 121.025 121.223 -0.008 0.000 2.141 103 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 103 L C 2.455 179.326 176.870 0.001 0.000 1.094 103 L CA 1.501 56.338 54.840 -0.005 0.000 0.763 103 L CB -0.565 41.484 42.059 -0.016 0.000 0.908 103 L HN 0.399 nan 8.230 nan 0.000 0.437 104 E N 0.027 120.226 120.200 -0.002 0.000 2.347 104 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 104 E C 1.324 177.928 176.600 0.007 0.000 1.008 104 E CA 0.507 56.907 56.400 0.001 0.000 0.852 104 E CB -0.041 29.658 29.700 -0.002 0.000 0.783 104 E HN 0.552 nan 8.360 nan 0.000 0.505 105 G N 1.831 110.638 108.800 0.011 0.000 2.221 105 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 105 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 105 G C 0.488 175.398 174.900 0.016 0.000 1.041 105 G CA 0.324 45.434 45.100 0.017 0.000 0.807 105 G HN 0.302 nan 8.290 nan 0.000 0.502 106 V N -2.257 117.665 119.914 0.014 0.000 2.963 106 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 106 V C 0.730 176.835 176.094 0.019 0.000 1.077 106 V CA -0.359 61.950 62.300 0.015 0.000 1.124 106 V CB 1.644 33.475 31.823 0.013 0.000 0.987 106 V HN 0.508 nan 8.190 nan 0.000 0.487 107 E N 3.725 123.935 120.200 0.017 0.000 2.104 107 E HA 0.305 4.655 4.350 -0.000 0.000 0.278 107 E C -0.473 176.141 176.600 0.024 0.000 1.127 107 E CA -0.066 56.343 56.400 0.016 0.000 0.897 107 E CB -0.074 29.630 29.700 0.006 0.000 1.043 107 E HN 0.725 nan 8.360 nan 0.000 0.410 108 L N 4.511 125.752 121.223 0.030 0.000 2.416 108 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 108 L C 0.718 177.627 176.870 0.065 0.000 1.161 108 L CA -0.549 54.322 54.840 0.052 0.000 0.845 108 L CB 0.330 42.418 42.059 0.047 0.000 1.119 108 L HN 0.644 nan 8.230 nan 0.000 0.464 109 H N 4.776 123.850 119.070 0.006 0.000 2.964 109 H HA 0.024 4.579 4.556 -0.000 0.000 0.328 109 H C -1.662 173.669 175.328 0.005 0.000 1.030 109 H CA -0.867 55.184 56.048 0.006 0.000 1.445 109 H CB 1.055 30.819 29.762 0.004 0.000 1.449 109 H HN 0.337 nan 8.280 nan 0.000 0.581 110 P HA -0.253 nan 4.420 nan 0.000 0.217 110 P C 1.413 178.797 177.300 0.140 0.000 1.148 110 P CA 1.710 64.841 63.100 0.052 0.000 0.834 110 P CB 0.020 31.701 31.700 -0.030 0.000 0.783 111 V N -3.672 116.428 119.914 0.309 0.000 2.759 111 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 111 V C 1.970 178.107 176.094 0.072 0.000 1.080 111 V CA 1.343 63.734 62.300 0.153 0.000 1.101 111 V CB -1.458 30.416 31.823 0.085 0.000 0.698 111 V HN 0.047 nan 8.190 nan 0.000 0.477 112 I N 0.419 121.042 120.570 0.088 0.000 2.142 112 I HA -0.202 3.968 4.170 -0.000 0.000 0.240 112 I C 2.834 178.962 176.117 0.019 0.000 1.078 112 I CA 2.144 63.472 61.300 0.047 0.000 1.343 112 I CB -0.421 37.615 38.000 0.061 0.000 1.046 112 I HN 0.248 nan 8.210 nan 0.000 0.405 113 K N 0.592 121.001 120.400 0.015 0.000 2.097 113 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 113 K C 2.009 178.594 176.600 -0.026 0.000 1.049 113 K CA 1.357 57.632 56.287 -0.021 0.000 0.933 113 K CB -0.164 32.328 32.500 -0.014 0.000 0.717 113 K HN 0.354 nan 8.250 nan 0.000 0.442 114 E N 0.172 120.371 120.200 -0.001 0.000 2.077 114 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 114 E C 1.984 178.569 176.600 -0.025 0.000 0.989 114 E CA 1.467 57.864 56.400 -0.005 0.000 0.800 114 E CB -0.042 29.666 29.700 0.014 0.000 0.746 114 E HN 0.240 nan 8.360 nan 0.000 0.452 115 T N 1.194 115.731 114.554 -0.028 0.000 2.746 115 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 115 T C 1.909 176.549 174.700 -0.100 0.000 1.039 115 T CA 0.931 62.999 62.100 -0.054 0.000 1.142 115 T CB -0.165 68.676 68.868 -0.045 0.000 0.866 115 T HN 0.124 nan 8.240 nan 0.000 0.444 116 I N 0.548 121.050 120.570 -0.112 0.000 2.361 116 I HA -0.076 4.094 4.170 -0.000 0.000 0.251 116 I C 1.845 177.878 176.117 -0.140 0.000 1.133 116 I CA 1.116 62.308 61.300 -0.180 0.000 1.413 116 I CB -0.246 37.662 38.000 -0.153 0.000 1.073 116 I HN 0.205 nan 8.210 nan 0.000 0.424 117 L N -0.246 120.924 121.223 -0.088 0.000 2.558 117 L HA 0.111 4.450 4.340 -0.000 0.000 0.225 117 L C 0.773 177.619 176.870 -0.039 0.000 1.128 117 L CA 0.302 55.110 54.840 -0.052 0.000 0.868 117 L CB -0.124 41.919 42.059 -0.026 0.000 1.006 117 L HN 0.225 nan 8.230 nan 0.000 0.454 118 E N -1.095 119.074 120.200 -0.052 0.000 2.396 118 E HA 0.668 5.018 4.350 -0.000 0.000 0.251 118 E C 0.031 176.596 176.600 -0.059 0.000 0.949 118 E CA -0.320 56.055 56.400 -0.041 0.000 0.834 118 E CB 1.544 31.226 29.700 -0.030 0.000 1.309 118 E HN 0.006 nan 8.360 nan 0.000 0.405 119 G N 0.384 109.156 108.800 -0.046 0.000 2.587 119 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.212 119 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.212 119 G C 0.284 175.157 174.900 -0.046 0.000 1.327 119 G CA 0.089 45.157 45.100 -0.053 0.000 0.898 119 G HN 0.579 nan 8.290 nan 0.000 0.551 120 E N 0.284 120.454 120.200 -0.050 0.000 2.060 120 E HA 0.112 4.462 4.350 -0.000 0.000 0.189 120 E C 0.825 177.402 176.600 -0.038 0.000 0.974 120 E CA 1.109 57.486 56.400 -0.038 0.000 0.808 120 E CB 0.214 29.893 29.700 -0.035 0.000 0.768 120 E HN 0.391 nan 8.360 nan 0.000 0.453 121 E N 0.665 120.830 120.200 -0.059 0.000 2.171 121 E HA 0.357 4.707 4.350 -0.000 0.000 0.271 121 E C -0.780 175.771 176.600 -0.080 0.000 0.916 121 E CA -0.374 55.994 56.400 -0.053 0.000 0.774 121 E CB 1.198 30.863 29.700 -0.059 0.000 1.128 121 E HN 0.155 nan 8.360 nan 0.000 0.403 122 I N 0.080 120.623 120.570 -0.044 0.000 3.206 122 I HA 0.613 4.783 4.170 -0.000 0.000 0.313 122 I C -0.996 175.115 176.117 -0.011 0.000 1.103 122 I CA -1.116 60.150 61.300 -0.056 0.000 0.985 122 I CB 1.583 39.564 38.000 -0.031 0.000 1.240 122 I HN 0.263 nan 8.210 nan 0.000 0.464 123 I N 1.863 122.424 120.570 -0.015 0.000 2.441 123 I HA 0.719 4.889 4.170 -0.000 0.000 0.295 123 I C 0.322 176.497 176.117 0.097 0.000 0.994 123 I CA -0.229 61.103 61.300 0.053 0.000 1.144 123 I CB 1.026 39.035 38.000 0.014 0.000 1.314 123 I HN 0.905 nan 8.210 nan 0.000 0.445 124 G N 4.710 113.622 108.800 0.187 0.000 2.660 124 G HA2 0.508 4.467 3.960 -0.000 0.000 0.294 124 G HA3 0.508 4.467 3.960 -0.000 0.000 0.294 124 G C -1.414 173.664 174.900 0.295 0.000 1.369 124 G CA -0.659 44.576 45.100 0.226 0.000 0.912 124 G HN 0.489 nan 8.290 nan 0.000 0.479 125 K N 0.722 121.295 120.400 0.289 0.000 2.235 125 K HA 0.614 4.933 4.320 -0.000 0.000 0.266 125 K C -1.157 175.504 176.600 0.101 0.000 0.980 125 K CA -0.660 55.727 56.287 0.167 0.000 0.849 125 K CB 0.985 33.531 32.500 0.077 0.000 1.098 125 K HN 0.231 nan 8.250 nan 0.000 0.445 126 I N 3.800 124.410 120.570 0.068 0.000 2.410 126 I HA 0.141 4.311 4.170 -0.000 0.000 0.286 126 I C -0.465 175.670 176.117 0.031 0.000 1.009 126 I CA -0.568 60.769 61.300 0.061 0.000 1.111 126 I CB 1.666 39.703 38.000 0.062 0.000 1.262 126 I HN 0.545 nan 8.210 nan 0.000 0.443 127 Q N 5.297 125.125 119.800 0.046 0.000 2.288 127 Q HA 0.472 4.812 4.340 -0.000 0.000 0.258 127 Q C -1.138 174.877 176.000 0.026 0.000 0.957 127 Q CA -0.174 55.616 55.803 -0.022 0.000 0.919 127 Q CB 1.195 29.901 28.738 -0.053 0.000 1.185 127 Q HN 0.516 nan 8.270 nan 0.000 0.408 128 V N 6.161 126.037 119.914 -0.062 0.000 2.407 128 V HA 0.282 4.401 4.120 -0.000 0.000 0.278 128 V C -0.620 175.423 176.094 -0.084 0.000 1.037 128 V CA -0.531 61.773 62.300 0.008 0.000 0.900 128 V CB 0.149 31.968 31.823 -0.007 0.000 0.983 128 V HN 0.701 nan 8.190 nan 0.000 0.459 129 Y N 5.584 125.867 120.300 -0.028 0.000 2.403 129 Y HA 0.349 4.899 4.550 -0.000 0.000 0.323 129 Y C -1.292 174.591 175.900 -0.028 0.000 1.226 129 Y CA -2.095 55.988 58.100 -0.028 0.000 1.235 129 Y CB 0.786 39.232 38.460 -0.025 0.000 1.248 129 Y HN 0.418 nan 8.280 nan 0.000 0.489 130 P HA -0.221 nan 4.420 nan 0.000 0.216 130 P C 0.887 178.216 177.300 0.049 0.000 1.153 130 P CA 1.979 65.107 63.100 0.047 0.000 0.858 130 P CB 0.253 31.974 31.700 0.035 0.000 0.789 131 E N -0.610 119.632 120.200 0.070 0.000 2.511 131 E HA -0.004 4.346 4.350 -0.000 0.000 0.196 131 E C 0.522 177.138 176.600 0.027 0.000 1.066 131 E CA 0.235 56.657 56.400 0.036 0.000 0.871 131 E CB -0.574 29.139 29.700 0.022 0.000 0.863 131 E HN 0.070 nan 8.360 nan 0.000 0.520 132 S N 1.252 116.980 115.700 0.046 0.000 2.549 132 S HA 0.087 4.557 4.470 -0.000 0.000 0.279 132 S C 1.416 176.022 174.600 0.010 0.000 1.321 132 S CA -0.056 58.161 58.200 0.028 0.000 1.054 132 S CB 1.322 64.552 63.200 0.050 0.000 0.899 132 S HN 0.230 nan 8.310 nan 0.000 0.497 133 V N 5.114 125.028 119.914 -0.000 0.000 3.078 133 V HA -0.063 4.057 4.120 -0.000 0.000 0.265 133 V C 1.591 177.683 176.094 -0.004 0.000 1.122 133 V CA 1.830 64.128 62.300 -0.003 0.000 1.141 133 V CB -1.326 30.494 31.823 -0.006 0.000 0.735 133 V HN 0.911 nan 8.190 nan 0.000 0.498 134 I N -1.467 119.102 120.570 -0.002 0.000 3.251 134 I HA 0.215 4.385 4.170 -0.000 0.000 0.277 134 I C 0.796 176.910 176.117 -0.006 0.000 1.268 134 I CA 0.002 61.301 61.300 -0.002 0.000 1.449 134 I CB -0.313 37.689 38.000 0.002 0.000 1.083 134 I HN 0.052 nan 8.210 nan 0.000 0.464 135 V N 3.706 123.615 119.914 -0.008 0.000 2.599 135 V HA 0.305 4.425 4.120 -0.000 0.000 0.300 135 V C 1.492 177.568 176.094 -0.031 0.000 1.034 135 V CA 1.113 63.400 62.300 -0.021 0.000 1.115 135 V CB 0.030 31.843 31.823 -0.017 0.000 0.934 135 V HN 0.760 nan 8.190 nan 0.000 0.485 136 G N 3.680 112.449 108.800 -0.051 0.000 2.217 136 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.246 136 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.246 136 G C 0.346 175.215 174.900 -0.052 0.000 0.990 136 G CA 0.032 45.098 45.100 -0.056 0.000 0.627 136 G HN 0.531 nan 8.290 nan 0.000 0.522 137 K N 0.927 121.304 120.400 -0.039 0.000 2.177 137 K HA 0.706 5.026 4.320 -0.000 0.000 0.238 137 K C 0.736 177.321 176.600 -0.026 0.000 1.015 137 K CA 0.374 56.645 56.287 -0.027 0.000 0.922 137 K CB 0.947 33.440 32.500 -0.012 0.000 1.127 137 K HN 0.478 nan 8.250 nan 0.000 0.469 138 T N -2.581 111.967 114.554 -0.010 0.000 2.950 138 T HA 0.389 4.739 4.350 -0.000 0.000 0.288 138 T C 1.598 176.311 174.700 0.021 0.000 1.035 138 T CA -0.842 61.264 62.100 0.010 0.000 1.028 138 T CB 0.671 69.542 68.868 0.005 0.000 1.109 138 T HN 0.370 nan 8.240 nan 0.000 0.514 139 L N 0.835 122.081 121.223 0.037 0.000 2.201 139 L HA 0.105 4.444 4.340 -0.000 0.000 0.212 139 L C 2.875 179.730 176.870 -0.024 0.000 1.105 139 L CA 1.408 56.244 54.840 -0.007 0.000 0.775 139 L CB -0.931 41.100 42.059 -0.047 0.000 0.913 139 L HN 1.007 nan 8.230 nan 0.000 0.440 140 G N -0.139 108.655 108.800 -0.010 0.000 2.402 140 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 140 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 140 G C 1.438 176.337 174.900 -0.000 0.000 1.162 140 G CA 0.417 45.513 45.100 -0.007 0.000 0.777 140 G HN 0.409 nan 8.290 nan 0.000 0.539 141 E N -0.005 120.196 120.200 0.002 0.000 2.107 141 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 141 E C 2.544 179.148 176.600 0.006 0.000 0.982 141 E CA 0.345 56.747 56.400 0.004 0.000 0.809 141 E CB -0.126 29.575 29.700 0.001 0.000 0.756 141 E HN 0.375 nan 8.360 nan 0.000 0.459 142 L N 0.826 122.051 121.223 0.003 0.000 2.072 142 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 142 L C 0.182 177.059 176.870 0.011 0.000 1.079 142 L CA 0.506 55.350 54.840 0.006 0.000 0.752 142 L CB -0.275 41.785 42.059 0.002 0.000 0.906 142 L HN 0.061 nan 8.230 nan 0.000 0.436 143 D N -0.151 120.251 120.400 0.002 0.000 2.697 143 D HA -0.204 4.435 4.640 -0.000 0.000 0.238 143 D C 1.065 177.380 176.300 0.025 0.000 1.152 143 D CA 0.480 54.488 54.000 0.012 0.000 0.666 143 D CB -1.216 39.600 40.800 0.026 0.000 1.037 143 D HN 0.229 nan 8.370 nan 0.000 0.423 144 L N -0.586 120.643 121.223 0.010 0.000 2.187 144 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 144 L C 2.602 179.512 176.870 0.066 0.000 1.100 144 L CA 1.668 56.527 54.840 0.032 0.000 0.765 144 L CB -0.331 41.732 42.059 0.006 0.000 0.904 144 L HN 0.369 nan 8.230 nan 0.000 0.437 145 A N -0.234 122.629 122.820 0.072 0.000 1.877 145 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 145 A C 2.376 180.024 177.584 0.107 0.000 1.186 145 A CA 2.351 54.466 52.037 0.131 0.000 0.620 145 A CB -0.821 18.302 19.000 0.205 0.000 0.822 145 A HN 0.364 nan 8.150 nan 0.000 0.443 146 T N 0.553 115.158 114.554 0.086 0.000 2.770 146 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 146 T C 1.664 176.401 174.700 0.062 0.000 1.039 146 T CA 1.368 63.509 62.100 0.068 0.000 1.142 146 T CB -0.308 68.594 68.868 0.057 0.000 0.868 146 T HN 0.496 nan 8.240 nan 0.000 0.435 147 N N 0.847 119.589 118.700 0.070 0.000 2.415 147 N HA -0.005 4.735 4.740 -0.000 0.000 0.176 147 N C 1.916 177.506 175.510 0.133 0.000 1.042 147 N CA 1.415 54.515 53.050 0.083 0.000 0.902 147 N CB 0.077 38.611 38.487 0.079 0.000 0.986 147 N HN 0.623 nan 8.380 nan 0.000 0.447 148 T N -4.854 109.791 114.554 0.151 0.000 2.966 148 T HA 0.326 4.676 4.350 -0.000 0.000 0.254 148 T C 1.182 175.983 174.700 0.169 0.000 0.961 148 T CA 0.659 62.916 62.100 0.263 0.000 0.915 148 T CB 0.750 69.771 68.868 0.254 0.000 1.186 148 T HN 0.148 nan 8.240 nan 0.000 0.505 149 G N 0.896 109.769 108.800 0.121 0.000 2.140 149 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.211 149 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.211 149 G C -0.203 174.774 174.900 0.128 0.000 1.013 149 G CA -0.131 45.033 45.100 0.107 0.000 0.705 149 G HN 0.887 nan 8.290 nan 0.000 0.508 150 V N 0.678 120.674 119.914 0.138 0.000 2.656 150 V HA 0.709 4.829 4.120 -0.000 0.000 0.307 150 V C -0.127 176.077 176.094 0.183 0.000 1.051 150 V CA -1.104 61.288 62.300 0.153 0.000 0.893 150 V CB 2.129 34.021 31.823 0.115 0.000 0.999 150 V HN 0.351 nan 8.190 nan 0.000 0.426 151 W N 6.000 127.326 121.300 0.044 0.000 2.329 151 W HA 0.495 5.155 4.660 -0.000 0.000 0.312 151 W C -1.264 175.281 176.519 0.044 0.000 1.054 151 W CA -0.916 56.453 57.345 0.039 0.000 1.245 151 W CB 1.378 30.858 29.460 0.033 0.000 1.255 151 W HN 0.353 nan 8.180 nan 0.000 0.436 152 I N 8.564 128.909 120.570 -0.374 0.000 2.363 152 I HA -0.030 4.140 4.170 -0.000 0.000 0.292 152 I C 1.305 177.313 176.117 -0.181 0.000 1.075 152 I CA -0.121 61.056 61.300 -0.206 0.000 1.333 152 I CB 0.347 38.215 38.000 -0.221 0.000 1.415 152 I HN 0.511 nan 8.210 nan 0.000 0.502 153 I N 2.636 123.262 120.570 0.093 0.000 3.645 153 I HA 0.563 4.732 4.170 -0.000 0.000 0.300 153 I C 0.688 176.885 176.117 0.133 0.000 1.260 153 I CA 0.105 61.520 61.300 0.191 0.000 1.365 153 I CB 0.395 38.568 38.000 0.289 0.000 1.077 153 I HN 0.506 nan 8.210 nan 0.000 0.439 154 A N 0.330 123.198 122.820 0.081 0.000 2.586 154 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 154 A C -1.449 176.154 177.584 0.031 0.000 1.062 154 A CA -0.466 51.608 52.037 0.061 0.000 0.666 154 A CB 1.539 20.643 19.000 0.174 0.000 1.281 154 A HN -0.046 nan 8.150 nan 0.000 0.421 155 V N 0.680 120.581 119.914 -0.023 0.000 2.733 155 V HA 0.679 4.799 4.120 -0.000 0.000 0.306 155 V C -0.469 175.543 176.094 -0.138 0.000 1.084 155 V CA -0.577 61.675 62.300 -0.079 0.000 0.905 155 V CB 1.856 33.531 31.823 -0.246 0.000 1.010 155 V HN 1.008 nan 8.190 nan 0.000 0.424 156 R N 3.613 123.889 120.500 -0.373 0.000 2.255 156 R HA 0.575 4.914 4.340 -0.000 0.000 0.326 156 R C -0.422 175.620 176.300 -0.431 0.000 0.986 156 R CA -0.350 55.253 56.100 -0.829 0.000 0.847 156 R CB 0.656 30.235 30.300 -1.202 0.000 1.111 156 R HN 0.741 nan 8.270 nan 0.000 0.452 157 R N 3.932 124.221 120.500 -0.351 0.000 2.407 157 R HA 0.399 4.739 4.340 -0.000 0.000 0.298 157 R C 0.047 176.221 176.300 -0.209 0.000 1.166 157 R CA 0.450 56.433 56.100 -0.196 0.000 1.006 157 R CB 0.499 30.760 30.300 -0.066 0.000 1.145 157 R HN 0.899 nan 8.270 nan 0.000 0.538 158 G N 3.761 112.431 108.800 -0.216 0.000 2.557 158 G HA2 -0.393 3.566 3.960 -0.000 0.000 0.292 158 G HA3 -0.393 3.566 3.960 -0.000 0.000 0.292 158 G C 0.177 174.949 174.900 -0.213 0.000 1.162 158 G CA 0.460 45.451 45.100 -0.181 0.000 0.964 158 G HN 0.578 nan 8.290 nan 0.000 0.541 159 K N 1.197 121.499 120.400 -0.163 0.000 2.397 159 K HA 0.334 4.654 4.320 -0.000 0.000 0.202 159 K C 0.811 177.323 176.600 -0.147 0.000 1.022 159 K CA 0.035 56.235 56.287 -0.145 0.000 1.141 159 K CB 0.666 33.120 32.500 -0.078 0.000 0.857 159 K HN 0.376 nan 8.250 nan 0.000 0.514 160 R N -0.374 120.003 120.500 -0.205 0.000 2.795 160 R HA 0.367 4.706 4.340 -0.000 0.000 0.275 160 R C -1.355 174.781 176.300 -0.274 0.000 0.981 160 R CA -0.758 55.252 56.100 -0.150 0.000 0.917 160 R CB 1.431 31.695 30.300 -0.059 0.000 1.202 160 R HN -0.009 nan 8.270 nan 0.000 0.469 161 W N 1.886 123.063 121.300 -0.206 0.000 2.551 161 W HA 0.496 5.156 4.660 -0.000 0.000 0.330 161 W C -0.589 175.624 176.519 -0.510 0.000 1.063 161 W CA -0.616 56.439 57.345 -0.483 0.000 1.222 161 W CB 1.281 30.238 29.460 -0.837 0.000 1.349 161 W HN 0.248 nan 8.180 nan 0.000 0.536 162 I N 3.721 124.144 120.570 -0.245 0.000 2.420 162 I HA 0.270 4.440 4.170 -0.000 0.000 0.282 162 I C -0.887 175.043 176.117 -0.311 0.000 1.019 162 I CA -0.579 60.591 61.300 -0.217 0.000 1.130 162 I CB 0.189 38.059 38.000 -0.217 0.000 1.262 162 I HN 0.134 nan 8.210 nan 0.000 0.454 163 F N 3.685 123.649 119.950 0.025 0.000 2.404 163 F HA 0.537 5.064 4.527 -0.000 0.000 0.339 163 F C 1.407 177.184 175.800 -0.038 0.000 1.105 163 F CA -0.645 57.342 58.000 -0.022 0.000 1.087 163 F CB 1.624 40.597 39.000 -0.046 0.000 1.143 163 F HN 0.678 nan 8.300 nan 0.000 0.491 164 G N 3.155 112.046 108.800 0.150 0.000 2.371 164 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.299 164 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.299 164 G C -2.517 172.379 174.900 -0.005 0.000 1.014 164 G CA -0.946 44.205 45.100 0.085 0.000 1.097 164 G HN 0.421 nan 8.290 nan 0.000 0.512 165 P HA 0.112 nan 4.420 nan 0.000 0.268 165 P C 0.697 177.943 177.300 -0.089 0.000 1.204 165 P CA 0.010 62.985 63.100 -0.209 0.000 0.768 165 P CB 0.650 31.970 31.700 -0.634 0.000 0.842 166 N N 1.839 120.545 118.700 0.009 0.000 2.290 166 N HA -0.012 4.727 4.740 -0.000 0.000 0.269 166 N C 0.856 176.387 175.510 0.035 0.000 1.295 166 N CA -0.178 52.889 53.050 0.029 0.000 0.932 166 N CB -0.257 38.264 38.487 0.057 0.000 1.128 166 N HN 0.374 nan 8.380 nan 0.000 0.532 167 E N -1.447 118.769 120.200 0.028 0.000 2.347 167 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 167 E C 0.724 177.352 176.600 0.047 0.000 1.008 167 E CA 0.402 56.815 56.400 0.022 0.000 0.852 167 E CB -0.161 29.547 29.700 0.013 0.000 0.783 167 E HN 0.439 nan 8.360 nan 0.000 0.505 168 N N 0.757 119.497 118.700 0.066 0.000 2.173 168 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 168 N C 0.522 176.075 175.510 0.072 0.000 1.025 168 N CA 0.180 53.262 53.050 0.055 0.000 0.852 168 N CB -0.369 38.145 38.487 0.046 0.000 0.998 168 N HN 0.058 nan 8.380 nan 0.000 0.427 169 F N 3.063 122.998 119.950 -0.026 0.000 2.369 169 F HA -0.203 4.324 4.527 -0.000 0.000 0.425 169 F C 0.856 176.634 175.800 -0.036 0.000 0.929 169 F CA 0.578 58.560 58.000 -0.031 0.000 1.127 169 F CB 0.333 39.312 39.000 -0.035 0.000 0.883 169 F HN -0.143 nan 8.300 nan 0.000 0.528 170 K N 7.890 127.936 120.400 -0.591 0.000 2.213 170 K HA 0.444 4.764 4.320 -0.000 0.000 0.270 170 K C -0.439 175.852 176.600 -0.516 0.000 1.002 170 K CA -0.732 55.322 56.287 -0.387 0.000 0.868 170 K CB 0.718 33.057 32.500 -0.269 0.000 1.093 170 K HN 0.654 nan 8.250 nan 0.000 0.454 171 I N 4.474 124.932 120.570 -0.186 0.000 2.588 171 I HA 0.112 4.282 4.170 -0.000 0.000 0.283 171 I C 0.490 176.541 176.117 -0.110 0.000 1.119 171 I CA 0.106 61.363 61.300 -0.073 0.000 1.419 171 I CB 0.711 38.731 38.000 0.033 0.000 1.394 171 I HN 0.538 nan 8.210 nan 0.000 0.562 172 R N 4.033 124.478 120.500 -0.091 0.000 2.807 172 R HA 0.683 5.023 4.340 -0.000 0.000 0.276 172 R C -0.649 175.612 176.300 -0.065 0.000 0.979 172 R CA -1.000 55.047 56.100 -0.090 0.000 0.928 172 R CB 1.820 32.052 30.300 -0.113 0.000 1.191 172 R HN 0.712 nan 8.270 nan 0.000 0.471 173 A N 0.572 123.354 122.820 -0.064 0.000 2.498 173 A HA 0.420 4.740 4.320 -0.000 0.000 0.239 173 A C 1.215 178.737 177.584 -0.105 0.000 1.068 173 A CA 1.087 53.082 52.037 -0.070 0.000 0.766 173 A CB -0.351 18.616 19.000 -0.056 0.000 1.003 173 A HN 0.949 nan 8.150 nan 0.000 0.497 174 G N 1.693 110.402 108.800 -0.152 0.000 2.284 174 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.230 174 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.230 174 G C 0.081 174.885 174.900 -0.160 0.000 1.021 174 G CA 0.308 45.301 45.100 -0.179 0.000 0.619 174 G HN 0.841 nan 8.290 nan 0.000 0.510 175 D N 0.340 120.674 120.400 -0.110 0.000 2.419 175 D HA 0.413 5.053 4.640 -0.000 0.000 0.236 175 D C 0.387 176.624 176.300 -0.104 0.000 1.165 175 D CA 0.424 54.375 54.000 -0.082 0.000 0.882 175 D CB 1.549 42.353 40.800 0.007 0.000 1.201 175 D HN 0.257 nan 8.370 nan 0.000 0.443 176 V N 3.374 123.212 119.914 -0.128 0.000 2.350 176 V HA 0.236 4.356 4.120 -0.000 0.000 0.285 176 V C 0.119 176.171 176.094 -0.071 0.000 1.014 176 V CA -0.705 61.521 62.300 -0.124 0.000 0.831 176 V CB 1.032 32.734 31.823 -0.202 0.000 1.000 176 V HN 0.283 nan 8.190 nan 0.000 0.433 177 L N 5.597 126.811 121.223 -0.014 0.000 2.326 177 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 177 L C -0.479 176.433 176.870 0.070 0.000 1.092 177 L CA -0.525 54.328 54.840 0.021 0.000 0.810 177 L CB 1.097 43.171 42.059 0.025 0.000 1.153 177 L HN 0.370 nan 8.230 nan 0.000 0.439 178 I N 2.677 123.318 120.570 0.119 0.000 2.328 178 I HA 0.457 4.626 4.170 -0.000 0.000 0.287 178 I C 0.600 176.822 176.117 0.175 0.000 1.012 178 I CA -0.011 61.411 61.300 0.203 0.000 1.195 178 I CB 0.891 39.068 38.000 0.295 0.000 1.350 178 I HN 0.628 nan 8.210 nan 0.000 0.464 179 G N 6.087 114.995 108.800 0.180 0.000 2.537 179 G HA2 0.682 4.641 3.960 -0.000 0.000 0.308 179 G HA3 0.682 4.641 3.960 -0.000 0.000 0.308 179 G C -0.960 174.054 174.900 0.190 0.000 1.237 179 G CA -0.754 44.447 45.100 0.169 0.000 0.968 179 G HN 0.511 nan 8.290 nan 0.000 0.481 180 R N 0.117 120.749 120.500 0.220 0.000 2.534 180 R HA 0.680 5.019 4.340 -0.000 0.000 0.301 180 R C -0.227 176.172 176.300 0.164 0.000 0.961 180 R CA -0.056 56.151 56.100 0.177 0.000 0.871 180 R CB 1.681 32.092 30.300 0.185 0.000 1.170 180 R HN 1.054 nan 8.270 nan 0.000 0.446 181 G N 0.906 109.767 108.800 0.101 0.000 2.321 181 G HA2 0.086 4.046 3.960 -0.000 0.000 0.296 181 G HA3 0.086 4.046 3.960 -0.000 0.000 0.296 181 G C -0.901 174.031 174.900 0.053 0.000 1.287 181 G CA -0.448 44.705 45.100 0.088 0.000 0.846 181 G HN 0.590 nan 8.290 nan 0.000 0.508 182 T N -1.541 113.041 114.554 0.046 0.000 2.860 182 T HA 0.382 4.732 4.350 -0.000 0.000 0.299 182 T C 1.531 176.254 174.700 0.039 0.000 1.045 182 T CA 0.417 62.535 62.100 0.029 0.000 1.071 182 T CB 1.643 70.525 68.868 0.023 0.000 0.985 182 T HN 0.808 nan 8.240 nan 0.000 0.537 183 R N 0.979 121.495 120.500 0.027 0.000 2.091 183 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 183 R C 2.477 178.805 176.300 0.046 0.000 1.136 183 R CA 2.629 58.749 56.100 0.033 0.000 0.959 183 R CB -1.628 28.684 30.300 0.020 0.000 0.856 183 R HN 0.937 nan 8.270 nan 0.000 0.437 184 T N -2.514 112.064 114.554 0.039 0.000 2.867 184 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 184 T C 2.084 176.830 174.700 0.077 0.000 1.057 184 T CA 1.408 63.535 62.100 0.045 0.000 1.136 184 T CB -0.427 68.452 68.868 0.019 0.000 0.874 184 T HN 0.154 nan 8.240 nan 0.000 0.466 185 S N 1.224 116.969 115.700 0.075 0.000 2.383 185 S HA 0.056 4.526 4.470 -0.000 0.000 0.227 185 S C 1.991 176.675 174.600 0.140 0.000 1.026 185 S CA 0.779 59.047 58.200 0.113 0.000 0.981 185 S CB -0.351 62.904 63.200 0.093 0.000 0.818 185 S HN 0.372 nan 8.310 nan 0.000 0.472 186 I N 2.216 122.850 120.570 0.105 0.000 2.252 186 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 186 I C 1.859 178.032 176.117 0.093 0.000 1.102 186 I CA 1.326 62.684 61.300 0.097 0.000 1.385 186 I CB -1.310 36.742 38.000 0.087 0.000 1.064 186 I HN 0.223 nan 8.210 nan 0.000 0.414 187 D N -0.411 120.045 120.400 0.093 0.000 2.178 187 D HA -0.221 4.419 4.640 -0.000 0.000 0.201 187 D C 2.066 178.427 176.300 0.100 0.000 0.980 187 D CA 1.262 55.311 54.000 0.083 0.000 0.842 187 D CB -0.292 40.551 40.800 0.073 0.000 0.948 187 D HN 0.431 nan 8.370 nan 0.000 0.472 188 H N 0.739 119.826 119.070 0.029 0.000 2.299 188 H HA -0.077 4.478 4.556 -0.000 0.000 0.302 188 H C 1.964 177.309 175.328 0.028 0.000 1.078 188 H CA 1.067 57.130 56.048 0.024 0.000 1.323 188 H CB -0.447 29.329 29.762 0.025 0.000 1.381 188 H HN 0.022 nan 8.280 nan 0.000 0.498 189 L N 0.974 122.165 121.223 -0.054 0.000 2.131 189 L HA -0.102 4.237 4.340 -0.000 0.000 0.210 189 L C 1.961 178.788 176.870 -0.071 0.000 1.092 189 L CA 1.707 56.485 54.840 -0.104 0.000 0.759 189 L CB -0.559 41.506 42.059 0.010 0.000 0.903 189 L HN 0.201 nan 8.230 nan 0.000 0.435 190 K N -0.714 119.677 120.400 -0.015 0.000 2.097 190 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 190 K C 1.929 178.512 176.600 -0.028 0.000 1.049 190 K CA 1.320 57.613 56.287 0.009 0.000 0.933 190 K CB -0.107 32.415 32.500 0.036 0.000 0.717 190 K HN 0.342 nan 8.250 nan 0.000 0.442 191 E N 0.878 121.038 120.200 -0.067 0.000 2.072 191 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 191 E C 2.071 178.607 176.600 -0.106 0.000 0.985 191 E CA 0.939 57.289 56.400 -0.082 0.000 0.801 191 E CB -0.140 29.520 29.700 -0.067 0.000 0.750 191 E HN 0.356 nan 8.360 nan 0.000 0.452 192 I N 1.057 121.531 120.570 -0.160 0.000 2.202 192 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 192 I C 2.455 178.540 176.117 -0.053 0.000 1.091 192 I CA 1.092 62.314 61.300 -0.130 0.000 1.368 192 I CB -0.386 37.506 38.000 -0.180 0.000 1.058 192 I HN -0.010 nan 8.210 nan 0.000 0.410 193 A N 0.301 123.107 122.820 -0.023 0.000 2.024 193 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 193 A C 2.365 180.016 177.584 0.111 0.000 1.164 193 A CA 1.370 53.438 52.037 0.052 0.000 0.643 193 A CB -0.445 18.600 19.000 0.075 0.000 0.806 193 A HN 0.231 nan 8.150 nan 0.000 0.451 194 R N -1.267 119.234 120.500 0.003 0.000 2.161 194 R HA 0.041 4.381 4.340 -0.000 0.000 0.213 194 R C 1.503 177.718 176.300 -0.142 0.000 1.055 194 R CA 1.238 57.233 56.100 -0.175 0.000 0.996 194 R CB -0.510 29.631 30.300 -0.265 0.000 0.901 194 R HN 0.849 nan 8.270 nan 0.000 0.456 195 G N -1.710 107.048 108.800 -0.069 0.000 2.201 195 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.212 195 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.212 195 G C 1.033 175.898 174.900 -0.058 0.000 0.994 195 G CA 0.661 45.731 45.100 -0.050 0.000 0.644 195 G HN 0.473 nan 8.290 nan 0.000 0.508 196 A N -0.148 122.626 122.820 -0.076 0.000 1.940 196 A HA 0.354 4.674 4.320 -0.000 0.000 0.219 196 A C 1.266 178.827 177.584 -0.038 0.000 1.176 196 A CA 1.460 53.461 52.037 -0.059 0.000 0.631 196 A CB -0.173 18.790 19.000 -0.063 0.000 0.814 196 A HN 0.826 nan 8.150 nan 0.000 0.446 197 I N 0.346 120.890 120.570 -0.045 0.000 2.330 197 I HA 0.209 4.379 4.170 -0.000 0.000 0.286 197 I C 0.651 176.752 176.117 -0.027 0.000 1.025 197 I CA -0.688 60.594 61.300 -0.030 0.000 1.197 197 I CB 1.325 39.295 38.000 -0.050 0.000 1.358 197 I HN 0.160 nan 8.210 nan 0.000 0.467 198 R N 3.936 124.429 120.500 -0.012 0.000 2.276 198 R HA 0.142 4.481 4.340 -0.000 0.000 0.203 198 R C 0.190 176.490 176.300 0.000 0.000 1.017 198 R CA 0.450 56.546 56.100 -0.008 0.000 1.010 198 R CB -0.315 29.982 30.300 -0.004 0.000 0.900 198 R HN 0.323 nan 8.270 nan 0.000 0.469 199 V N 1.414 121.334 119.914 0.010 0.000 2.547 199 V HA 0.297 4.416 4.120 -0.000 0.000 0.299 199 V C 1.331 177.445 176.094 0.033 0.000 1.040 199 V CA -0.507 61.806 62.300 0.022 0.000 0.913 199 V CB 2.190 34.032 31.823 0.031 0.000 0.992 199 V HN -0.114 nan 8.190 nan 0.000 0.449 200 I N 1.733 122.324 120.570 0.035 0.000 5.802 200 I HA 0.714 4.884 4.170 -0.000 0.000 0.233 200 I C 1.022 177.179 176.117 0.068 0.000 0.873 200 I CA 0.350 61.679 61.300 0.049 0.000 1.955 200 I CB 0.425 38.443 38.000 0.030 0.000 1.439 200 I HN 0.742 nan 8.210 nan 0.000 0.475 201 G N 0.000 108.830 108.800 0.049 0.000 5.446 201 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 201 G CA 0.000 45.127 45.100 0.045 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925