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 2qcs_1_A DATA FIRST_RESID 13 DATA SEQUENCE ESVKEFLAKA KEDFLKKWET PSQNTAQLDQ FDRIKTLGTG SFGRVMLVKH DATA SEQUENCE KESGNHYAMK ILDKQKVVKL KQIEHTLNEK RILQAVNFPF LVKLEFSFKD DATA SEQUENCE NSNLYMVMEY VAGGEMFSHL RRIGRFXEPH ARFYAAQIVL TFEYLHSLDL DATA SEQUENCE IYRDLKPENL LIDQQGYIQV TDFGFAKRVK GRTWXLCGTP EYLAPEIILS DATA SEQUENCE KGYNKAVDWW ALGVLIYEMA AGYPPFFADQ PIQIYEKIVS GKVRFPSHFS DATA SEQUENCE SDLKDLLRNL LQVDLTKRFG NLKNGVNDIK NHKWFATTDW IAIYQRKVEA DATA SEQUENCE PFIPKFKGPG DTSNFDDYEE EEIRVXINEK CGKEFTEF 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.615 176.600 0.025 0.000 1.382 13 E CA 0.000 56.408 56.400 0.013 0.000 0.976 13 E CB 0.000 29.707 29.700 0.012 0.000 0.812 14 S N 0.080 115.793 115.700 0.022 0.000 2.371 14 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 14 S C 2.162 176.793 174.600 0.053 0.000 1.029 14 S CA 1.725 59.944 58.200 0.032 0.000 0.978 14 S CB -0.207 63.000 63.200 0.012 0.000 0.833 14 S HN 0.503 nan 8.310 nan 0.000 0.466 15 V N 1.980 121.910 119.914 0.027 0.000 2.427 15 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 15 V C 2.506 178.673 176.094 0.121 0.000 1.051 15 V CA 1.878 64.210 62.300 0.053 0.000 1.048 15 V CB -0.527 31.291 31.823 -0.007 0.000 0.666 15 V HN 0.470 nan 8.190 nan 0.000 0.456 16 K N 0.481 120.921 120.400 0.066 0.000 2.057 16 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 16 K C 2.171 178.806 176.600 0.058 0.000 1.050 16 K CA 1.887 58.205 56.287 0.051 0.000 0.935 16 K CB -0.073 32.441 32.500 0.023 0.000 0.715 16 K HN 0.771 nan 8.250 nan 0.000 0.439 17 E N -0.448 119.794 120.200 0.070 0.000 2.299 17 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 17 E C 1.958 178.609 176.600 0.085 0.000 0.998 17 E CA 0.362 56.797 56.400 0.059 0.000 0.851 17 E CB -0.471 29.259 29.700 0.051 0.000 0.795 17 E HN 0.339 nan 8.360 nan 0.000 0.492 18 F N 2.224 122.172 119.950 -0.003 0.000 2.075 18 F HA -0.098 4.429 4.527 -0.000 0.000 0.297 18 F C 1.978 177.803 175.800 0.040 0.000 1.113 18 F CA 1.434 59.438 58.000 0.006 0.000 1.218 18 F CB -0.069 38.907 39.000 -0.041 0.000 0.984 18 F HN -0.086 nan 8.300 nan 0.000 0.472 19 L N 0.093 121.310 121.223 -0.010 0.000 2.141 19 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 19 L C 2.825 179.613 176.870 -0.138 0.000 1.094 19 L CA 0.912 55.684 54.840 -0.112 0.000 0.763 19 L CB -1.141 40.938 42.059 0.034 0.000 0.908 19 L HN 0.308 nan 8.230 nan 0.000 0.437 20 A N 0.303 123.078 122.820 -0.074 0.000 1.883 20 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 20 A C 2.358 179.899 177.584 -0.072 0.000 1.186 20 A CA 1.762 53.764 52.037 -0.057 0.000 0.624 20 A CB -0.334 18.652 19.000 -0.022 0.000 0.822 20 A HN 0.301 nan 8.150 nan 0.000 0.444 21 K N -0.529 119.812 120.400 -0.097 0.000 2.025 21 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 21 K C 2.344 178.877 176.600 -0.112 0.000 1.049 21 K CA 1.005 57.239 56.287 -0.087 0.000 0.933 21 K CB -0.355 32.098 32.500 -0.077 0.000 0.714 21 K HN 0.429 nan 8.250 nan 0.000 0.438 22 A N 1.984 124.657 122.820 -0.245 0.000 1.948 22 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 22 A C 2.056 179.621 177.584 -0.032 0.000 1.177 22 A CA 1.894 53.835 52.037 -0.160 0.000 0.636 22 A CB -0.414 18.420 19.000 -0.276 0.000 0.815 22 A HN 0.252 nan 8.150 nan 0.000 0.449 23 K N 0.070 120.425 120.400 -0.074 0.000 2.062 23 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 23 K C 2.071 178.724 176.600 0.089 0.000 1.051 23 K CA 1.487 57.767 56.287 -0.013 0.000 0.941 23 K CB -0.202 32.262 32.500 -0.059 0.000 0.719 23 K HN 0.778 nan 8.250 nan 0.000 0.440 24 E N 0.252 120.477 120.200 0.043 0.000 2.110 24 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 24 E C 1.208 177.849 176.600 0.068 0.000 0.988 24 E CA 1.399 57.830 56.400 0.052 0.000 0.804 24 E CB -0.225 29.490 29.700 0.025 0.000 0.745 24 E HN 0.245 nan 8.360 nan 0.000 0.458 25 D N 0.764 121.209 120.400 0.075 0.000 2.104 25 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 25 D C 1.634 178.016 176.300 0.136 0.000 0.994 25 D CA 1.079 55.134 54.000 0.092 0.000 0.830 25 D CB -0.529 40.330 40.800 0.097 0.000 0.959 25 D HN 0.245 nan 8.370 nan 0.000 0.452 26 F N 1.067 121.039 119.950 0.038 0.000 2.095 26 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 26 F C 1.956 177.814 175.800 0.098 0.000 1.104 26 F CA 0.976 59.007 58.000 0.053 0.000 1.232 26 F CB -0.307 38.672 39.000 -0.034 0.000 0.987 26 F HN -0.127 nan 8.300 nan 0.000 0.475 27 L N 1.001 122.214 121.223 -0.016 0.000 2.042 27 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 27 L C 2.407 179.264 176.870 -0.023 0.000 1.076 27 L CA 1.641 56.453 54.840 -0.047 0.000 0.749 27 L CB -1.299 40.810 42.059 0.083 0.000 0.893 27 L HN 0.153 nan 8.230 nan 0.000 0.432 28 K N -0.358 120.037 120.400 -0.008 0.000 2.001 28 K HA -0.241 4.079 4.320 -0.000 0.000 0.214 28 K C 2.054 178.634 176.600 -0.033 0.000 1.050 28 K CA 1.919 58.202 56.287 -0.008 0.000 0.934 28 K CB -0.162 32.342 32.500 0.006 0.000 0.718 28 K HN 0.331 nan 8.250 nan 0.000 0.443 29 K N -0.240 120.130 120.400 -0.050 0.000 2.103 29 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 29 K C 1.916 178.469 176.600 -0.080 0.000 1.052 29 K CA 0.964 57.219 56.287 -0.053 0.000 0.945 29 K CB -0.186 32.300 32.500 -0.022 0.000 0.722 29 K HN 0.385 nan 8.250 nan 0.000 0.443 30 W N 2.580 123.626 121.300 -0.423 0.000 2.335 30 W HA -0.266 4.394 4.660 -0.000 0.000 0.311 30 W C 1.182 177.567 176.519 -0.225 0.000 1.213 30 W CA 1.780 58.855 57.345 -0.450 0.000 1.274 30 W CB 0.069 29.055 29.460 -0.790 0.000 1.148 30 W HN 0.141 nan 8.180 nan 0.000 0.498 31 E N -1.173 118.943 120.200 -0.139 0.000 2.152 31 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 31 E C 0.869 177.364 176.600 -0.174 0.000 0.983 31 E CA 1.023 57.316 56.400 -0.179 0.000 0.818 31 E CB -0.206 29.466 29.700 -0.045 0.000 0.758 31 E HN -0.146 nan 8.360 nan 0.000 0.467 32 T N 2.293 116.769 114.554 -0.129 0.000 3.332 32 T HA 0.249 4.599 4.350 -0.000 0.000 0.385 32 T C -2.747 171.890 174.700 -0.104 0.000 1.695 32 T CA -2.493 59.546 62.100 -0.102 0.000 1.397 32 T CB 0.355 69.188 68.868 -0.058 0.000 1.100 32 T HN -0.149 nan 8.240 nan 0.000 0.669 33 P HA 0.270 nan 4.420 nan 0.000 0.275 33 P C -0.274 176.975 177.300 -0.084 0.000 1.227 33 P CA -0.297 62.726 63.100 -0.129 0.000 0.781 33 P CB 0.809 32.399 31.700 -0.184 0.000 0.906 34 S N 1.942 117.603 115.700 -0.066 0.000 2.576 34 S HA 0.220 4.690 4.470 -0.000 0.000 0.276 34 S C -0.481 174.090 174.600 -0.048 0.000 1.339 34 S CA -0.006 58.171 58.200 -0.038 0.000 1.039 34 S CB -0.216 62.970 63.200 -0.023 0.000 0.902 34 S HN 0.525 nan 8.310 nan 0.000 0.516 35 Q N 2.455 122.253 119.800 -0.002 0.000 2.352 35 Q HA 0.262 4.602 4.340 -0.000 0.000 0.270 35 Q C -0.960 175.092 176.000 0.087 0.000 1.006 35 Q CA -0.491 55.323 55.803 0.017 0.000 0.880 35 Q CB 0.849 29.591 28.738 0.007 0.000 1.392 35 Q HN 0.848 nan 8.270 nan 0.000 0.401 36 N N 1.363 120.156 118.700 0.156 0.000 2.708 36 N HA -0.175 4.565 4.740 -0.000 0.000 0.255 36 N C -0.481 175.123 175.510 0.157 0.000 1.046 36 N CA 1.460 54.627 53.050 0.194 0.000 0.715 36 N CB -0.854 37.717 38.487 0.141 0.000 0.895 36 N HN 0.627 nan 8.380 nan 0.000 0.545 37 T N -2.088 112.596 114.554 0.217 0.000 3.040 37 T HA 0.675 5.025 4.350 -0.000 0.000 0.250 37 T C 0.402 175.180 174.700 0.130 0.000 1.058 37 T CA 0.930 63.149 62.100 0.199 0.000 0.988 37 T CB -0.024 69.007 68.868 0.271 0.000 0.993 37 T HN 0.636 nan 8.240 nan 0.000 0.519 38 A N 0.749 123.599 122.820 0.050 0.000 2.534 38 A HA 0.791 5.111 4.320 -0.000 0.000 0.300 38 A C -1.660 175.497 177.584 -0.711 0.000 1.223 38 A CA -0.946 50.919 52.037 -0.286 0.000 0.666 38 A CB 1.198 20.025 19.000 -0.288 0.000 1.316 38 A HN 0.486 nan 8.150 nan 0.000 0.468 39 Q N -1.199 118.025 119.800 -0.959 0.000 2.511 39 Q HA 0.590 4.930 4.340 -0.000 0.000 0.289 39 Q C -0.450 175.018 176.000 -0.887 0.000 1.021 39 Q CA -0.881 54.215 55.803 -1.178 0.000 0.785 39 Q CB 1.277 29.708 28.738 -0.512 0.000 1.472 39 Q HN 0.645 nan 8.270 nan 0.000 0.411 40 L N 1.257 122.134 121.223 -0.576 0.000 2.083 40 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 40 L C 1.253 178.109 176.870 -0.024 0.000 1.083 40 L CA 2.151 56.924 54.840 -0.113 0.000 0.752 40 L CB -0.555 41.451 42.059 -0.088 0.000 0.899 40 L HN 0.798 nan 8.230 nan 0.000 0.433 41 D N -0.559 119.758 120.400 -0.138 0.000 2.239 41 D HA -0.248 4.392 4.640 -0.000 0.000 0.202 41 D C 1.926 178.091 176.300 -0.225 0.000 0.993 41 D CA 1.204 55.114 54.000 -0.149 0.000 0.874 41 D CB -0.050 40.646 40.800 -0.175 0.000 0.922 41 D HN 0.540 nan 8.370 nan 0.000 0.464 42 Q N -1.390 118.186 119.800 -0.373 0.000 2.360 42 Q HA 0.146 4.486 4.340 -0.000 0.000 0.202 42 Q C -0.442 175.005 176.000 -0.922 0.000 0.915 42 Q CA 0.125 55.494 55.803 -0.724 0.000 0.943 42 Q CB 0.418 28.588 28.738 -0.945 0.000 1.064 42 Q HN 0.234 nan 8.270 nan 0.000 0.511 43 F N 0.067 119.935 119.950 -0.136 0.000 2.565 43 F HA 0.321 4.848 4.527 -0.000 0.000 0.313 43 F C -0.254 175.520 175.800 -0.043 0.000 1.091 43 F CA -1.504 56.467 58.000 -0.050 0.000 0.915 43 F CB 1.439 40.468 39.000 0.047 0.000 1.208 43 F HN -0.229 nan 8.300 nan 0.000 0.453 44 D N 2.465 122.948 120.400 0.138 0.000 2.264 44 D HA 0.197 4.837 4.640 -0.000 0.000 0.250 44 D C -0.076 176.292 176.300 0.114 0.000 1.113 44 D CA -0.410 53.642 54.000 0.087 0.000 0.871 44 D CB 1.116 41.938 40.800 0.036 0.000 1.167 44 D HN 0.492 nan 8.370 nan 0.000 0.447 45 R N 2.627 123.179 120.500 0.087 0.000 2.234 45 R HA 0.296 4.635 4.340 -0.000 0.000 0.324 45 R C 0.433 176.762 176.300 0.050 0.000 1.054 45 R CA -0.591 55.550 56.100 0.069 0.000 0.912 45 R CB 1.159 31.497 30.300 0.063 0.000 1.030 45 R HN 0.331 nan 8.270 nan 0.000 0.455 46 I N 0.916 121.510 120.570 0.040 0.000 2.899 46 I HA 0.158 4.328 4.170 -0.000 0.000 0.257 46 I C 0.562 176.690 176.117 0.018 0.000 1.115 46 I CA 0.814 62.135 61.300 0.034 0.000 1.451 46 I CB -0.371 37.657 38.000 0.045 0.000 1.251 46 I HN 0.640 nan 8.210 nan 0.000 0.456 47 K N -0.094 120.302 120.400 -0.006 0.000 2.598 47 K HA 0.264 4.584 4.320 -0.000 0.000 0.271 47 K C -1.090 175.492 176.600 -0.031 0.000 0.947 47 K CA -0.339 55.946 56.287 -0.003 0.000 0.854 47 K CB 1.872 34.373 32.500 0.002 0.000 1.401 47 K HN -0.152 nan 8.250 nan 0.000 0.415 48 T N 4.047 118.602 114.554 0.002 0.000 2.814 48 T HA 0.186 4.536 4.350 -0.000 0.000 0.297 48 T C 1.279 175.937 174.700 -0.072 0.000 0.956 48 T CA -0.037 62.033 62.100 -0.050 0.000 1.123 48 T CB 0.405 69.258 68.868 -0.025 0.000 0.902 48 T HN 0.430 nan 8.240 nan 0.000 0.528 49 L N 2.242 123.337 121.223 -0.213 0.000 2.298 49 L HA 0.391 4.731 4.340 -0.000 0.000 0.209 49 L C 1.361 178.077 176.870 -0.256 0.000 1.084 49 L CA 0.089 54.748 54.840 -0.301 0.000 0.816 49 L CB 0.102 41.803 42.059 -0.597 0.000 0.967 49 L HN 0.760 nan 8.230 nan 0.000 0.460 50 G N -0.777 107.731 108.800 -0.487 0.000 2.667 50 G HA2 0.476 4.436 3.960 -0.000 0.000 0.294 50 G HA3 0.476 4.436 3.960 -0.000 0.000 0.294 50 G C -1.225 173.342 174.900 -0.555 0.000 1.467 50 G CA -0.195 44.512 45.100 -0.656 0.000 0.852 50 G HN -0.121 nan 8.290 nan 0.000 0.521 51 T N -1.547 112.709 114.554 -0.496 0.000 2.908 51 T HA 0.896 5.246 4.350 -0.000 0.000 0.290 51 T C 0.402 175.054 174.700 -0.079 0.000 1.034 51 T CA -0.018 61.959 62.100 -0.206 0.000 1.010 51 T CB 2.216 71.021 68.868 -0.104 0.000 1.068 51 T HN 1.575 nan 8.240 nan 0.000 0.481 52 G N -0.095 108.673 108.800 -0.053 0.000 3.086 52 G HA2 0.502 4.462 3.960 -0.000 0.000 0.282 52 G HA3 0.502 4.462 3.960 -0.000 0.000 0.282 52 G C 0.511 175.342 174.900 -0.114 0.000 1.343 52 G CA -0.602 44.473 45.100 -0.042 0.000 0.895 52 G HN 0.629 nan 8.290 nan 0.000 0.557 53 S N -0.887 114.672 115.700 -0.235 0.000 2.447 53 S HA 0.062 4.532 4.470 -0.000 0.000 0.233 53 S C 1.315 175.457 174.600 -0.764 0.000 1.006 53 S CA 1.325 59.176 58.200 -0.582 0.000 0.957 53 S CB -0.244 62.399 63.200 -0.928 0.000 0.773 53 S HN 0.420 nan 8.310 nan 0.000 0.507 54 F N -0.064 119.893 119.950 0.011 0.000 2.549 54 F HA 0.430 4.957 4.527 -0.000 0.000 0.275 54 F C 1.494 177.274 175.800 -0.033 0.000 0.990 54 F CA -0.028 57.976 58.000 0.006 0.000 1.274 54 F CB -0.232 38.782 39.000 0.024 0.000 1.064 54 F HN 0.173 nan 8.300 nan 0.000 0.715 55 G N 0.285 109.152 108.800 0.112 0.000 3.211 55 G HA2 0.690 4.650 3.960 -0.000 0.000 0.262 55 G HA3 0.690 4.650 3.960 -0.000 0.000 0.262 55 G C -1.357 173.525 174.900 -0.029 0.000 1.352 55 G CA -0.928 44.180 45.100 0.013 0.000 1.004 55 G HN 0.088 nan 8.290 nan 0.000 0.559 56 R N -1.618 118.848 120.500 -0.057 0.000 2.795 56 R HA 0.750 5.090 4.340 -0.000 0.000 0.275 56 R C -1.933 174.320 176.300 -0.079 0.000 0.981 56 R CA -0.772 55.277 56.100 -0.086 0.000 0.917 56 R CB 2.127 32.376 30.300 -0.085 0.000 1.202 56 R HN 0.325 nan 8.270 nan 0.000 0.469 57 V N 3.073 122.923 119.914 -0.108 0.000 2.487 57 V HA 0.453 4.572 4.120 -0.000 0.000 0.298 57 V C -0.217 175.811 176.094 -0.111 0.000 1.028 57 V CA -0.708 61.544 62.300 -0.080 0.000 0.860 57 V CB 1.727 33.523 31.823 -0.045 0.000 0.991 57 V HN 0.703 nan 8.190 nan 0.000 0.427 58 M N 4.742 124.298 119.600 -0.074 0.000 2.311 58 M HA 0.477 4.957 4.480 -0.000 0.000 0.325 58 M C -0.809 175.436 176.300 -0.093 0.000 1.061 58 M CA -0.923 54.330 55.300 -0.077 0.000 0.957 58 M CB 2.078 34.661 32.600 -0.028 0.000 1.646 58 M HN 0.511 nan 8.290 nan 0.000 0.434 59 L N 5.302 126.428 121.223 -0.161 0.000 2.513 59 L HA 0.302 4.642 4.340 -0.000 0.000 0.272 59 L C -0.600 176.241 176.870 -0.049 0.000 1.187 59 L CA 0.200 54.913 54.840 -0.212 0.000 0.895 59 L CB 0.442 42.292 42.059 -0.349 0.000 1.147 59 L HN 0.530 nan 8.230 nan 0.000 0.483 60 V N 2.371 122.304 119.914 0.032 0.000 2.914 60 V HA 0.632 4.752 4.120 -0.000 0.000 0.314 60 V C -0.609 175.593 176.094 0.180 0.000 1.084 60 V CA -1.077 61.298 62.300 0.126 0.000 0.963 60 V CB 1.784 33.676 31.823 0.115 0.000 1.025 60 V HN 0.804 nan 8.190 nan 0.000 0.432 61 K N 2.175 122.661 120.400 0.142 0.000 2.307 61 K HA 0.345 4.665 4.320 -0.000 0.000 0.263 61 K C -0.609 176.095 176.600 0.175 0.000 0.973 61 K CA -0.655 55.609 56.287 -0.038 0.000 0.846 61 K CB 0.759 33.133 32.500 -0.211 0.000 1.100 61 K HN 1.080 nan 8.250 nan 0.000 0.438 62 H N 4.937 124.105 119.070 0.163 0.000 3.026 62 H HA 0.015 4.571 4.556 -0.000 0.000 0.289 62 H C 0.341 175.612 175.328 -0.096 0.000 1.022 62 H CA 0.968 57.041 56.048 0.042 0.000 1.477 62 H CB 0.868 30.777 29.762 0.245 0.000 1.510 62 H HN 0.655 nan 8.280 nan 0.000 0.535 63 K N 3.662 123.762 120.400 -0.500 0.000 2.009 63 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 63 K C 1.927 178.364 176.600 -0.273 0.000 1.049 63 K CA 1.500 57.587 56.287 -0.333 0.000 0.929 63 K CB 0.149 32.449 32.500 -0.333 0.000 0.714 63 K HN 0.700 nan 8.250 nan 0.000 0.440 64 E N 0.415 120.372 120.200 -0.405 0.000 2.085 64 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 64 E C 2.172 178.779 176.600 0.010 0.000 0.994 64 E CA 1.832 58.134 56.400 -0.163 0.000 0.801 64 E CB 0.025 29.659 29.700 -0.110 0.000 0.743 64 E HN 0.364 nan 8.360 nan 0.000 0.453 65 S N -1.673 114.135 115.700 0.181 0.000 2.483 65 S HA 0.180 4.650 4.470 -0.000 0.000 0.221 65 S C 1.691 176.356 174.600 0.107 0.000 1.030 65 S CA 0.603 58.923 58.200 0.200 0.000 0.925 65 S CB 0.890 64.268 63.200 0.296 0.000 0.795 65 S HN 0.356 nan 8.310 nan 0.000 0.511 66 G N 1.795 110.634 108.800 0.065 0.000 2.184 66 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 66 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 66 G C -0.141 174.716 174.900 -0.070 0.000 0.975 66 G CA 0.145 45.234 45.100 -0.019 0.000 0.642 66 G HN 0.633 nan 8.290 nan 0.000 0.536 67 N N 1.074 119.774 118.700 -0.000 0.000 2.492 67 N HA 0.220 4.960 4.740 -0.000 0.000 0.262 67 N C -0.052 175.269 175.510 -0.315 0.000 1.202 67 N CA -0.157 52.818 53.050 -0.125 0.000 0.926 67 N CB 0.245 38.642 38.487 -0.149 0.000 1.078 67 N HN 0.352 nan 8.380 nan 0.000 0.454 68 H N 2.039 120.972 119.070 -0.228 0.000 2.487 68 H HA 0.274 4.830 4.556 -0.000 0.000 0.333 68 H C -0.713 174.392 175.328 -0.373 0.000 1.114 68 H CA 0.197 56.150 56.048 -0.159 0.000 1.310 68 H CB 0.860 30.620 29.762 -0.003 0.000 1.462 68 H HN 0.519 nan 8.280 nan 0.000 0.516 69 Y N -0.835 119.635 120.300 0.283 0.000 2.615 69 Y HA 0.452 5.002 4.550 -0.000 0.000 0.341 69 Y C -0.343 175.630 175.900 0.121 0.000 1.089 69 Y CA -1.256 56.987 58.100 0.240 0.000 1.049 69 Y CB 1.678 40.280 38.460 0.236 0.000 1.296 69 Y HN 0.662 nan 8.280 nan 0.000 0.470 70 A N 2.485 125.505 122.820 0.332 0.000 2.249 70 A HA 0.619 4.939 4.320 -0.000 0.000 0.314 70 A C -0.854 176.792 177.584 0.103 0.000 1.290 70 A CA -0.528 51.612 52.037 0.172 0.000 0.893 70 A CB 0.211 19.353 19.000 0.236 0.000 1.165 70 A HN 0.779 nan 8.150 nan 0.000 0.530 71 M N 3.645 123.262 119.600 0.027 0.000 2.066 71 M HA 0.323 4.802 4.480 -0.000 0.000 0.340 71 M C -0.206 176.092 176.300 -0.003 0.000 1.053 71 M CA -0.389 54.903 55.300 -0.013 0.000 0.983 71 M CB 0.597 33.151 32.600 -0.077 0.000 1.520 71 M HN 0.669 nan 8.290 nan 0.000 0.428 72 K N 5.491 125.891 120.400 -0.001 0.000 2.297 72 K HA 0.441 4.761 4.320 -0.000 0.000 0.286 72 K C -1.398 175.159 176.600 -0.072 0.000 1.053 72 K CA -0.158 56.117 56.287 -0.020 0.000 0.940 72 K CB 0.587 33.089 32.500 0.003 0.000 1.019 72 K HN 0.716 nan 8.250 nan 0.000 0.475 73 I N 6.023 126.527 120.570 -0.110 0.000 2.389 73 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 73 I C -0.759 175.207 176.117 -0.251 0.000 0.999 73 I CA -0.746 60.404 61.300 -0.249 0.000 1.129 73 I CB 1.378 39.282 38.000 -0.160 0.000 1.288 73 I HN 0.397 nan 8.210 nan 0.000 0.444 74 L N 5.416 126.414 121.223 -0.375 0.000 2.319 74 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 74 L C -0.122 176.529 176.870 -0.364 0.000 1.005 74 L CA -0.622 54.038 54.840 -0.299 0.000 0.828 74 L CB 1.520 43.403 42.059 -0.294 0.000 1.227 74 L HN 0.557 nan 8.230 nan 0.000 0.415 75 D N 3.619 123.880 120.400 -0.232 0.000 2.382 75 D HA -0.013 4.627 4.640 -0.000 0.000 0.259 75 D C 0.854 177.030 176.300 -0.208 0.000 1.224 75 D CA 0.272 54.154 54.000 -0.196 0.000 0.894 75 D CB 1.174 41.913 40.800 -0.101 0.000 1.127 75 D HN 0.485 nan 8.370 nan 0.000 0.487 76 K N 2.614 122.850 120.400 -0.273 0.000 2.097 76 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 76 K C 1.931 178.522 176.600 -0.014 0.000 1.049 76 K CA 1.204 57.312 56.287 -0.299 0.000 0.933 76 K CB 0.170 32.488 32.500 -0.304 0.000 0.717 76 K HN 0.561 nan 8.250 nan 0.000 0.442 77 Q N 0.460 120.261 119.800 0.001 0.000 2.167 77 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 77 Q C 2.053 178.086 176.000 0.054 0.000 0.970 77 Q CA 1.182 57.014 55.803 0.048 0.000 0.855 77 Q CB 0.001 28.755 28.738 0.026 0.000 0.911 77 Q HN 0.218 nan 8.270 nan 0.000 0.438 78 K N 0.587 121.004 120.400 0.030 0.000 2.057 78 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 78 K C 1.964 178.626 176.600 0.104 0.000 1.050 78 K CA 0.917 57.236 56.287 0.053 0.000 0.935 78 K CB 0.083 32.601 32.500 0.030 0.000 0.715 78 K HN -0.006 nan 8.250 nan 0.000 0.439 79 V N 0.882 120.856 119.914 0.100 0.000 2.287 79 V HA -0.254 3.865 4.120 -0.000 0.000 0.248 79 V C 2.311 178.522 176.094 0.196 0.000 1.053 79 V CA 1.698 64.097 62.300 0.165 0.000 1.027 79 V CB -0.223 31.686 31.823 0.144 0.000 0.646 79 V HN 0.186 nan 8.190 nan 0.000 0.447 80 V N -0.369 119.665 119.914 0.200 0.000 2.358 80 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 80 V C 2.382 178.528 176.094 0.087 0.000 1.047 80 V CA 2.276 64.656 62.300 0.132 0.000 1.035 80 V CB -0.635 31.259 31.823 0.118 0.000 0.658 80 V HN 0.537 nan 8.190 nan 0.000 0.452 81 K N 0.031 120.483 120.400 0.087 0.000 2.057 81 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 81 K C 1.819 178.470 176.600 0.085 0.000 1.049 81 K CA 1.430 57.759 56.287 0.070 0.000 0.931 81 K CB -0.153 32.383 32.500 0.061 0.000 0.714 81 K HN 0.392 nan 8.250 nan 0.000 0.440 82 L N 0.910 122.208 121.223 0.125 0.000 2.627 82 L HA 0.070 4.410 4.340 -0.000 0.000 0.233 82 L C -0.084 176.876 176.870 0.151 0.000 1.144 82 L CA 0.249 55.194 54.840 0.174 0.000 0.892 82 L CB -0.175 42.062 42.059 0.297 0.000 1.039 82 L HN 0.199 nan 8.230 nan 0.000 0.442 83 K N 0.655 121.109 120.400 0.090 0.000 3.162 83 K HA -0.189 4.130 4.320 -0.000 0.000 0.268 83 K C 0.158 176.747 176.600 -0.018 0.000 1.062 83 K CA 0.158 56.462 56.287 0.028 0.000 0.769 83 K CB -0.951 31.553 32.500 0.006 0.000 1.274 83 K HN 0.304 nan 8.250 nan 0.000 0.478 84 Q N -0.565 119.256 119.800 0.035 0.000 2.157 84 Q HA 0.233 4.573 4.340 -0.000 0.000 0.229 84 Q C 1.374 177.425 176.000 0.086 0.000 0.827 84 Q CA -0.045 55.766 55.803 0.013 0.000 1.055 84 Q CB 0.360 29.125 28.738 0.044 0.000 1.157 84 Q HN 0.472 nan 8.270 nan 0.000 0.482 85 I N 0.458 121.064 120.570 0.060 0.000 2.076 85 I HA -0.337 3.833 4.170 -0.000 0.000 0.237 85 I C 1.745 177.916 176.117 0.089 0.000 1.059 85 I CA 1.543 62.884 61.300 0.068 0.000 1.317 85 I CB -0.003 37.911 38.000 -0.143 0.000 1.037 85 I HN 0.161 nan 8.210 nan 0.000 0.398 86 E N 0.047 120.255 120.200 0.014 0.000 2.058 86 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 86 E C 2.092 178.810 176.600 0.197 0.000 0.997 86 E CA 1.576 58.015 56.400 0.065 0.000 0.801 86 E CB -0.428 29.276 29.700 0.005 0.000 0.746 86 E HN 0.578 nan 8.360 nan 0.000 0.450 87 H N -0.758 118.372 119.070 0.099 0.000 2.353 87 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 87 H C 1.883 177.287 175.328 0.127 0.000 1.090 87 H CA 1.273 57.387 56.048 0.111 0.000 1.327 87 H CB 0.154 29.966 29.762 0.084 0.000 1.383 87 H HN 0.124 nan 8.280 nan 0.000 0.508 88 T N 0.855 115.575 114.554 0.277 0.000 2.857 88 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 88 T C 2.188 177.086 174.700 0.329 0.000 1.048 88 T CA 0.597 62.850 62.100 0.256 0.000 1.139 88 T CB -0.140 68.868 68.868 0.232 0.000 0.874 88 T HN 0.193 nan 8.240 nan 0.000 0.455 89 L N 0.985 122.406 121.223 0.331 0.000 2.083 89 L HA -0.114 4.225 4.340 -0.000 0.000 0.209 89 L C 2.358 179.360 176.870 0.220 0.000 1.083 89 L CA 1.387 56.402 54.840 0.293 0.000 0.752 89 L CB -0.670 41.520 42.059 0.218 0.000 0.899 89 L HN 0.341 nan 8.230 nan 0.000 0.433 90 N N -0.448 118.398 118.700 0.244 0.000 2.142 90 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 90 N C 1.793 177.481 175.510 0.296 0.000 1.023 90 N CA 0.878 54.099 53.050 0.285 0.000 0.852 90 N CB -0.010 38.651 38.487 0.290 0.000 0.998 90 N HN 0.320 nan 8.380 nan 0.000 0.424 91 E N 1.452 121.808 120.200 0.261 0.000 2.065 91 E HA -0.344 4.006 4.350 -0.000 0.000 0.201 91 E C 1.819 178.560 176.600 0.236 0.000 1.016 91 E CA 1.839 58.398 56.400 0.264 0.000 0.818 91 E CB 0.060 29.879 29.700 0.197 0.000 0.749 91 E HN 0.256 nan 8.360 nan 0.000 0.453 92 K N 0.376 120.876 120.400 0.168 0.000 2.166 92 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 92 K C 2.249 178.856 176.600 0.011 0.000 1.052 92 K CA 0.917 57.221 56.287 0.029 0.000 0.969 92 K CB -0.220 32.184 32.500 -0.161 0.000 0.761 92 K HN -0.046 nan 8.250 nan 0.000 0.459 93 R N 0.486 121.021 120.500 0.059 0.000 2.105 93 R HA -0.043 4.297 4.340 -0.000 0.000 0.239 93 R C 2.027 178.528 176.300 0.335 0.000 1.135 93 R CA 1.968 58.125 56.100 0.094 0.000 0.967 93 R CB -0.291 30.023 30.300 0.022 0.000 0.861 93 R HN 0.351 nan 8.270 nan 0.000 0.442 94 I N 0.123 120.961 120.570 0.445 0.000 2.333 94 I HA -0.228 3.942 4.170 -0.000 0.000 0.246 94 I C 2.347 178.644 176.117 0.300 0.000 1.106 94 I CA 0.569 62.185 61.300 0.526 0.000 1.411 94 I CB -0.157 38.178 38.000 0.558 0.000 1.082 94 I HN 0.219 nan 8.210 nan 0.000 0.420 95 L N 1.009 122.292 121.223 0.100 0.000 2.046 95 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 95 L C 2.774 179.611 176.870 -0.055 0.000 1.077 95 L CA 1.903 56.633 54.840 -0.184 0.000 0.747 95 L CB -0.389 41.537 42.059 -0.221 0.000 0.896 95 L HN 0.422 nan 8.230 nan 0.000 0.432 96 Q N -0.457 119.347 119.800 0.008 0.000 2.226 96 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 96 Q C 1.732 177.769 176.000 0.061 0.000 0.975 96 Q CA 1.886 57.692 55.803 0.005 0.000 0.866 96 Q CB -0.478 28.244 28.738 -0.027 0.000 0.915 96 Q HN 0.394 nan 8.270 nan 0.000 0.440 97 A N 0.905 123.822 122.820 0.160 0.000 2.044 97 A HA 0.305 4.625 4.320 -0.000 0.000 0.213 97 A C 0.974 178.776 177.584 0.363 0.000 1.169 97 A CA 0.299 52.463 52.037 0.212 0.000 0.724 97 A CB -0.112 18.992 19.000 0.173 0.000 0.840 97 A HN 0.362 nan 8.150 nan 0.000 0.463 98 V N -0.910 119.221 119.914 0.361 0.000 2.953 98 V HA 0.458 4.577 4.120 -0.000 0.000 0.304 98 V C -0.275 175.971 176.094 0.254 0.000 1.073 98 V CA -0.614 61.931 62.300 0.407 0.000 1.064 98 V CB 1.244 33.308 31.823 0.401 0.000 1.047 98 V HN 0.459 nan 8.190 nan 0.000 0.478 99 N N 1.725 120.592 118.700 0.277 0.000 2.655 99 N HA 0.433 5.173 4.740 -0.000 0.000 0.277 99 N C -2.266 173.220 175.510 -0.040 0.000 1.177 99 N CA -0.355 52.755 53.050 0.100 0.000 0.882 99 N CB 1.708 40.265 38.487 0.116 0.000 1.481 99 N HN 0.746 nan 8.380 nan 0.000 0.547 100 F N 4.075 123.824 119.950 -0.335 0.000 2.665 100 F HA 0.477 5.004 4.527 -0.000 0.000 0.308 100 F C -2.096 173.470 175.800 -0.390 0.000 1.112 100 F CA -1.567 56.151 58.000 -0.469 0.000 0.972 100 F CB 1.943 40.459 39.000 -0.807 0.000 1.295 100 F HN 0.258 nan 8.300 nan 0.000 0.440 101 P HA -0.066 nan 4.420 nan 0.000 0.221 101 P C 0.351 177.209 177.300 -0.737 0.000 1.145 101 P CA 1.456 63.919 63.100 -1.062 0.000 0.795 101 P CB -0.013 30.650 31.700 -1.727 0.000 0.775 102 F N -1.813 118.068 119.950 -0.116 0.000 2.668 102 F HA 0.300 4.827 4.527 -0.000 0.000 0.301 102 F C 0.659 176.521 175.800 0.103 0.000 1.106 102 F CA -0.749 57.271 58.000 0.034 0.000 1.289 102 F CB -0.482 38.578 39.000 0.099 0.000 1.006 102 F HN -0.229 nan 8.300 nan 0.000 0.535 103 L N 1.324 122.661 121.223 0.190 0.000 2.322 103 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 103 L C 0.042 176.955 176.870 0.072 0.000 1.014 103 L CA -1.423 53.519 54.840 0.171 0.000 0.815 103 L CB 1.913 44.080 42.059 0.180 0.000 1.247 103 L HN -0.107 nan 8.230 nan 0.000 0.421 104 V N 0.142 120.103 119.914 0.078 0.000 2.673 104 V HA 0.110 4.230 4.120 -0.000 0.000 0.303 104 V C 0.436 176.519 176.094 -0.019 0.000 1.046 104 V CA -0.627 61.701 62.300 0.047 0.000 1.126 104 V CB 0.537 32.411 31.823 0.085 0.000 0.934 104 V HN 0.647 nan 8.190 nan 0.000 0.487 105 K N 4.766 125.159 120.400 -0.011 0.000 2.322 105 K HA 0.458 4.778 4.320 -0.000 0.000 0.283 105 K C -0.282 176.287 176.600 -0.051 0.000 1.042 105 K CA -0.537 55.726 56.287 -0.041 0.000 0.958 105 K CB 1.167 33.645 32.500 -0.036 0.000 0.984 105 K HN 0.797 nan 8.250 nan 0.000 0.473 106 L N 3.530 124.701 121.223 -0.086 0.000 2.278 106 L HA 0.236 4.576 4.340 -0.000 0.000 0.287 106 L C 1.167 177.930 176.870 -0.178 0.000 1.072 106 L CA 0.541 55.322 54.840 -0.100 0.000 0.819 106 L CB 0.635 42.642 42.059 -0.087 0.000 1.176 106 L HN 0.653 nan 8.230 nan 0.000 0.435 107 E N 4.592 124.617 120.200 -0.293 0.000 2.099 107 E HA 0.131 4.481 4.350 -0.000 0.000 0.191 107 E C -0.391 175.649 176.600 -0.935 0.000 0.962 107 E CA 1.081 57.067 56.400 -0.690 0.000 0.826 107 E CB 0.085 29.203 29.700 -0.969 0.000 0.788 107 E HN 0.506 nan 8.360 nan 0.000 0.461 108 F N -0.286 119.632 119.950 -0.053 0.000 2.613 108 F HA 0.441 4.968 4.527 -0.000 0.000 0.314 108 F C -0.100 175.756 175.800 0.093 0.000 1.075 108 F CA -1.182 56.855 58.000 0.061 0.000 0.945 108 F CB 1.876 40.980 39.000 0.174 0.000 1.310 108 F HN -0.265 nan 8.300 nan 0.000 0.467 109 S N 1.116 117.041 115.700 0.374 0.000 2.541 109 S HA 0.917 5.387 4.470 -0.000 0.000 0.271 109 S C -1.365 173.509 174.600 0.455 0.000 1.133 109 S CA -0.698 57.651 58.200 0.249 0.000 0.876 109 S CB 2.139 65.347 63.200 0.013 0.000 1.105 109 S HN 0.958 nan 8.310 nan 0.000 0.470 110 F N -1.110 119.081 119.950 0.402 0.000 2.817 110 F HA 0.844 5.371 4.527 -0.000 0.000 0.317 110 F C -1.646 174.446 175.800 0.487 0.000 1.168 110 F CA -1.171 57.057 58.000 0.379 0.000 0.911 110 F CB 0.967 40.095 39.000 0.213 0.000 1.337 110 F HN 0.857 nan 8.300 nan 0.000 0.464 111 K N -0.167 120.553 120.400 0.533 0.000 2.508 111 K HA 0.723 5.042 4.320 -0.000 0.000 0.260 111 K C -2.091 174.731 176.600 0.371 0.000 0.949 111 K CA -0.784 55.682 56.287 0.299 0.000 0.834 111 K CB 2.924 35.471 32.500 0.078 0.000 1.365 111 K HN 0.733 nan 8.250 nan 0.000 0.437 112 D N 0.212 120.805 120.400 0.322 0.000 2.723 112 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 112 D C 0.347 176.719 176.300 0.121 0.000 1.134 112 D CA -0.611 53.530 54.000 0.236 0.000 1.099 112 D CB 0.027 40.996 40.800 0.282 0.000 1.287 112 D HN 0.423 nan 8.370 nan 0.000 0.634 113 N N -0.772 117.986 118.700 0.096 0.000 2.166 113 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 113 N C 1.386 176.912 175.510 0.026 0.000 1.019 113 N CA 1.178 54.263 53.050 0.059 0.000 0.856 113 N CB -0.183 38.336 38.487 0.054 0.000 0.993 113 N HN 0.315 nan 8.380 nan 0.000 0.426 114 S N -0.407 115.303 115.700 0.016 0.000 2.506 114 S HA 0.201 4.671 4.470 -0.000 0.000 0.230 114 S C 0.273 174.786 174.600 -0.146 0.000 1.066 114 S CA -0.040 58.138 58.200 -0.036 0.000 0.940 114 S CB 0.437 63.632 63.200 -0.008 0.000 0.818 114 S HN 0.373 nan 8.310 nan 0.000 0.518 115 N N -0.026 118.551 118.700 -0.206 0.000 2.312 115 N HA 0.575 5.315 4.740 -0.000 0.000 0.296 115 N C -1.597 173.501 175.510 -0.687 0.000 1.193 115 N CA -0.601 52.147 53.050 -0.503 0.000 0.773 115 N CB 1.692 39.754 38.487 -0.708 0.000 1.435 115 N HN 0.010 nan 8.380 nan 0.000 0.484 116 L N 1.445 122.125 121.223 -0.905 0.000 2.334 116 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 116 L C -1.242 175.041 176.870 -0.978 0.000 1.036 116 L CA -0.732 53.506 54.840 -1.002 0.000 0.807 116 L CB 0.626 41.900 42.059 -1.308 0.000 1.231 116 L HN 0.488 nan 8.230 nan 0.000 0.438 117 Y N 1.988 122.021 120.300 -0.445 0.000 2.406 117 Y HA 0.593 5.143 4.550 -0.000 0.000 0.340 117 Y C -0.270 175.480 175.900 -0.250 0.000 0.975 117 Y CA -0.750 57.055 58.100 -0.491 0.000 1.056 117 Y CB 2.086 39.855 38.460 -1.151 0.000 1.210 117 Y HN 0.395 nan 8.280 nan 0.000 0.448 118 M N 4.402 123.999 119.600 -0.005 0.000 2.093 118 M HA 0.408 4.888 4.480 -0.000 0.000 0.297 118 M C -1.148 175.154 176.300 0.004 0.000 0.938 118 M CA -0.882 54.439 55.300 0.036 0.000 0.920 118 M CB 2.056 34.702 32.600 0.076 0.000 1.517 118 M HN 0.448 nan 8.290 nan 0.000 0.427 119 V N 5.797 125.720 119.914 0.015 0.000 2.348 119 V HA 0.553 4.673 4.120 -0.000 0.000 0.270 119 V C -0.520 175.571 176.094 -0.004 0.000 1.037 119 V CA -0.151 62.151 62.300 0.002 0.000 0.872 119 V CB 0.718 32.503 31.823 -0.064 0.000 1.002 119 V HN 0.947 nan 8.190 nan 0.000 0.464 120 M N 5.236 124.876 119.600 0.067 0.000 2.573 120 M HA 0.500 4.980 4.480 -0.000 0.000 0.309 120 M C 0.280 176.727 176.300 0.244 0.000 1.202 120 M CA -0.598 54.759 55.300 0.095 0.000 0.975 120 M CB 1.463 34.127 32.600 0.106 0.000 1.600 120 M HN 0.821 nan 8.290 nan 0.000 0.479 121 E N 1.000 121.340 120.200 0.232 0.000 2.481 121 E HA -0.107 4.243 4.350 -0.000 0.000 0.263 121 E C -1.379 175.415 176.600 0.323 0.000 0.992 121 E CA -0.128 56.464 56.400 0.320 0.000 0.938 121 E CB 0.402 30.208 29.700 0.178 0.000 0.933 121 E HN 0.546 nan 8.360 nan 0.000 0.453 122 Y N 3.661 124.078 120.300 0.195 0.000 2.365 122 Y HA 0.281 4.831 4.550 -0.000 0.000 0.340 122 Y C -0.972 175.028 175.900 0.168 0.000 1.016 122 Y CA -1.087 57.114 58.100 0.168 0.000 1.196 122 Y CB 0.798 39.352 38.460 0.157 0.000 1.167 122 Y HN 0.333 nan 8.280 nan 0.000 0.509 123 V N 8.158 128.028 119.914 -0.073 0.000 2.318 123 V HA 0.369 4.489 4.120 -0.000 0.000 0.271 123 V C 0.834 176.773 176.094 -0.259 0.000 1.030 123 V CA 0.170 62.387 62.300 -0.138 0.000 0.844 123 V CB 0.288 32.151 31.823 0.067 0.000 1.015 123 V HN 1.004 nan 8.190 nan 0.000 0.460 124 A N 3.729 126.258 122.820 -0.484 0.000 2.208 124 A HA 0.229 4.548 4.320 -0.000 0.000 0.209 124 A C 2.074 179.733 177.584 0.126 0.000 1.161 124 A CA 0.943 52.785 52.037 -0.326 0.000 0.782 124 A CB -0.090 18.805 19.000 -0.174 0.000 0.816 124 A HN 0.872 nan 8.150 nan 0.000 0.477 125 G N -0.890 107.927 108.800 0.028 0.000 2.744 125 G HA2 0.418 4.378 3.960 -0.000 0.000 0.211 125 G HA3 0.418 4.378 3.960 -0.000 0.000 0.211 125 G C 0.945 175.856 174.900 0.018 0.000 1.143 125 G CA 0.647 45.774 45.100 0.045 0.000 0.788 125 G HN 1.586 nan 8.290 nan 0.000 0.534 126 G N -0.432 108.204 108.800 -0.274 0.000 2.631 126 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.504 126 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.504 126 G C -0.536 174.264 174.900 -0.166 0.000 1.306 126 G CA -0.589 44.066 45.100 -0.743 0.000 0.897 126 G HN 0.406 nan 8.290 nan 0.000 0.520 127 E N -0.159 120.001 120.200 -0.066 0.000 2.354 127 E HA 0.336 4.686 4.350 -0.000 0.000 0.269 127 E C 1.705 178.473 176.600 0.279 0.000 1.036 127 E CA -0.177 56.318 56.400 0.158 0.000 0.876 127 E CB 1.117 30.957 29.700 0.234 0.000 1.009 127 E HN 0.556 nan 8.360 nan 0.000 0.416 128 M N 3.106 122.827 119.600 0.201 0.000 2.144 128 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 128 M C 1.736 178.197 176.300 0.268 0.000 1.067 128 M CA 1.658 57.084 55.300 0.211 0.000 1.095 128 M CB -0.116 32.540 32.600 0.094 0.000 1.365 128 M HN 0.713 nan 8.290 nan 0.000 0.406 129 F N 0.671 120.686 119.950 0.109 0.000 2.065 129 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 129 F C 2.245 178.067 175.800 0.036 0.000 1.112 129 F CA 2.365 60.405 58.000 0.066 0.000 1.212 129 F CB -0.637 38.407 39.000 0.073 0.000 0.975 129 F HN 0.178 nan 8.300 nan 0.000 0.476 130 S N -0.492 115.258 115.700 0.084 0.000 2.353 130 S HA -0.285 4.185 4.470 -0.000 0.000 0.222 130 S C 1.670 176.122 174.600 -0.245 0.000 1.035 130 S CA 1.827 59.952 58.200 -0.126 0.000 1.025 130 S CB -0.903 62.188 63.200 -0.183 0.000 0.902 130 S HN 0.592 nan 8.310 nan 0.000 0.440 131 H N 0.630 119.670 119.070 -0.050 0.000 2.353 131 H HA 0.014 4.570 4.556 -0.000 0.000 0.300 131 H C 2.075 177.367 175.328 -0.059 0.000 1.090 131 H CA 1.275 57.287 56.048 -0.061 0.000 1.327 131 H CB -0.377 29.346 29.762 -0.066 0.000 1.383 131 H HN 0.150 nan 8.280 nan 0.000 0.508 132 L N 0.634 121.841 121.223 -0.026 0.000 2.017 132 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 132 L C 2.073 178.736 176.870 -0.345 0.000 1.073 132 L CA 1.652 56.266 54.840 -0.377 0.000 0.745 132 L CB -0.275 41.467 42.059 -0.529 0.000 0.894 132 L HN 0.069 nan 8.230 nan 0.000 0.432 133 R N -0.348 119.914 120.500 -0.396 0.000 2.092 133 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 133 R C 2.343 178.513 176.300 -0.217 0.000 1.119 133 R CA 1.090 56.976 56.100 -0.357 0.000 0.970 133 R CB -0.587 29.404 30.300 -0.514 0.000 0.864 133 R HN 0.459 nan 8.270 nan 0.000 0.440 134 R N 0.791 121.180 120.500 -0.184 0.000 2.073 134 R HA -0.076 4.263 4.340 -0.000 0.000 0.234 134 R C 2.179 178.430 176.300 -0.081 0.000 1.134 134 R CA 1.453 57.482 56.100 -0.118 0.000 0.952 134 R CB -0.327 29.906 30.300 -0.111 0.000 0.850 134 R HN 0.233 nan 8.270 nan 0.000 0.433 135 I N -2.669 117.860 120.570 -0.069 0.000 3.226 135 I HA 0.148 4.318 4.170 -0.000 0.000 0.277 135 I C 1.202 177.285 176.117 -0.057 0.000 1.243 135 I CA 1.813 63.094 61.300 -0.033 0.000 1.459 135 I CB -0.322 37.696 38.000 0.030 0.000 1.093 135 I HN 0.346 nan 8.210 nan 0.000 0.453 136 G N 2.521 111.256 108.800 -0.109 0.000 4.244 136 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.222 136 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.222 136 G C 0.364 175.163 174.900 -0.169 0.000 1.665 136 G CA 0.091 45.125 45.100 -0.109 0.000 1.315 136 G HN 0.818 nan 8.290 nan 0.000 0.637 137 R N -0.530 119.876 120.500 -0.157 0.000 2.774 137 R HA 0.774 5.114 4.340 -0.000 0.000 0.272 137 R C -0.688 175.551 176.300 -0.101 0.000 1.000 137 R CA -1.001 54.966 56.100 -0.222 0.000 0.906 137 R CB 0.969 31.194 30.300 -0.125 0.000 1.227 137 R HN 0.243 nan 8.270 nan 0.000 0.468 141 P HA -0.193 nan 4.420 nan 0.000 0.216 141 P C 1.138 178.350 177.300 -0.147 0.000 1.150 141 P CA 1.315 64.299 63.100 -0.194 0.000 0.837 141 P CB 0.007 31.604 31.700 -0.171 0.000 0.786 142 H N 0.196 119.140 119.070 -0.210 0.000 2.326 142 H HA 0.041 4.597 4.556 -0.000 0.000 0.301 142 H C 1.829 176.986 175.328 -0.286 0.000 1.081 142 H CA 1.900 57.748 56.048 -0.334 0.000 1.334 142 H CB -0.760 28.826 29.762 -0.294 0.000 1.385 142 H HN -0.060 nan 8.280 nan 0.000 0.504 143 A N 1.035 123.950 122.820 0.159 0.000 1.933 143 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 143 A C 2.616 180.380 177.584 0.300 0.000 1.175 143 A CA 1.724 53.958 52.037 0.328 0.000 0.628 143 A CB -0.602 18.630 19.000 0.386 0.000 0.814 143 A HN 0.478 nan 8.150 nan 0.000 0.444 144 R N -1.573 118.965 120.500 0.063 0.000 2.092 144 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 144 R C 1.913 178.194 176.300 -0.032 0.000 1.119 144 R CA 1.678 57.635 56.100 -0.238 0.000 0.970 144 R CB -0.486 29.231 30.300 -0.972 0.000 0.864 144 R HN 0.496 nan 8.270 nan 0.000 0.440 145 F N 0.335 120.131 119.950 -0.256 0.000 2.095 145 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 145 F C 1.364 177.050 175.800 -0.189 0.000 1.104 145 F CA 1.661 59.473 58.000 -0.314 0.000 1.232 145 F CB -0.381 38.319 39.000 -0.500 0.000 0.987 145 F HN 0.050 nan 8.300 nan 0.000 0.475 146 Y N -0.190 120.080 120.300 -0.049 0.000 2.200 146 Y HA -0.106 4.443 4.550 -0.000 0.000 0.290 146 Y C 2.663 178.529 175.900 -0.057 0.000 1.137 146 Y CA 0.347 58.370 58.100 -0.129 0.000 1.163 146 Y CB -0.800 37.709 38.460 0.082 0.000 0.988 146 Y HN 0.184 nan 8.280 nan 0.000 0.518 147 A N 0.667 123.668 122.820 0.303 0.000 1.908 147 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 147 A C 2.418 180.188 177.584 0.310 0.000 1.181 147 A CA 1.822 54.091 52.037 0.388 0.000 0.627 147 A CB -1.203 18.205 19.000 0.679 0.000 0.818 147 A HN 0.443 nan 8.150 nan 0.000 0.445 148 A N -0.610 122.346 122.820 0.227 0.000 1.917 148 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 148 A C 2.121 179.761 177.584 0.094 0.000 1.182 148 A CA 1.900 53.980 52.037 0.073 0.000 0.633 148 A CB -0.665 18.165 19.000 -0.283 0.000 0.819 148 A HN 0.686 nan 8.150 nan 0.000 0.448 149 Q N -0.789 118.898 119.800 -0.188 0.000 2.124 149 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 149 Q C 1.973 177.919 176.000 -0.089 0.000 0.977 149 Q CA 1.270 56.848 55.803 -0.375 0.000 0.850 149 Q CB -0.264 27.897 28.738 -0.962 0.000 0.901 149 Q HN 0.624 nan 8.270 nan 0.000 0.429 150 I N 0.109 120.608 120.570 -0.119 0.000 2.315 150 I HA -0.185 3.984 4.170 -0.000 0.000 0.248 150 I C 2.271 178.225 176.117 -0.272 0.000 1.117 150 I CA 0.995 62.113 61.300 -0.303 0.000 1.404 150 I CB -1.111 36.679 38.000 -0.350 0.000 1.071 150 I HN 0.056 nan 8.210 nan 0.000 0.419 151 V N 1.127 121.078 119.914 0.062 0.000 2.295 151 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 151 V C 2.629 178.852 176.094 0.214 0.000 1.049 151 V CA 1.512 63.963 62.300 0.252 0.000 1.024 151 V CB -0.554 31.370 31.823 0.169 0.000 0.648 151 V HN 0.312 nan 8.190 nan 0.000 0.447 152 L N -0.373 121.000 121.223 0.249 0.000 2.046 152 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 152 L C 2.629 179.620 176.870 0.201 0.000 1.077 152 L CA 1.920 56.960 54.840 0.333 0.000 0.747 152 L CB -1.004 41.448 42.059 0.656 0.000 0.896 152 L HN 0.359 nan 8.230 nan 0.000 0.432 153 T N -0.326 114.355 114.554 0.212 0.000 2.746 153 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 153 T C 1.655 176.345 174.700 -0.016 0.000 1.039 153 T CA 1.172 63.269 62.100 -0.005 0.000 1.142 153 T CB -0.224 68.715 68.868 0.118 0.000 0.866 153 T HN 0.066 nan 8.240 nan 0.000 0.444 154 F N 1.536 121.354 119.950 -0.220 0.000 2.234 154 F HA 0.095 4.622 4.527 -0.000 0.000 0.299 154 F C 2.411 177.923 175.800 -0.481 0.000 1.087 154 F CA 0.032 57.669 58.000 -0.605 0.000 1.340 154 F CB -0.931 37.425 39.000 -1.073 0.000 1.031 154 F HN 0.285 nan 8.300 nan 0.000 0.500 155 E N -0.479 119.781 120.200 0.101 0.000 2.038 155 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 155 E C 2.292 178.894 176.600 0.002 0.000 1.000 155 E CA 1.462 57.934 56.400 0.119 0.000 0.803 155 E CB -0.498 29.269 29.700 0.112 0.000 0.750 155 E HN 0.408 nan 8.360 nan 0.000 0.448 156 Y N 1.240 121.396 120.300 -0.239 0.000 2.049 156 Y HA -0.269 4.281 4.550 -0.000 0.000 0.277 156 Y C 2.061 177.814 175.900 -0.244 0.000 1.143 156 Y CA 2.087 59.982 58.100 -0.343 0.000 1.115 156 Y CB -0.509 37.388 38.460 -0.939 0.000 0.975 156 Y HN 0.033 nan 8.280 nan 0.000 0.487 157 L N -0.534 120.558 121.223 -0.217 0.000 2.012 157 L HA -0.312 4.028 4.340 -0.000 0.000 0.210 157 L C 2.505 179.257 176.870 -0.196 0.000 1.073 157 L CA 2.034 56.730 54.840 -0.240 0.000 0.748 157 L CB -0.866 41.179 42.059 -0.022 0.000 0.891 157 L HN 0.426 nan 8.230 nan 0.000 0.431 158 H N -1.104 117.849 119.070 -0.196 0.000 2.423 158 H HA -0.129 4.427 4.556 -0.000 0.000 0.297 158 H C 2.551 177.771 175.328 -0.181 0.000 1.075 158 H CA 1.010 56.959 56.048 -0.164 0.000 1.342 158 H CB 0.099 29.832 29.762 -0.048 0.000 1.395 158 H HN 0.442 nan 8.280 nan 0.000 0.530 159 S N 1.118 116.764 115.700 -0.090 0.000 2.399 159 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 159 S C 1.795 176.243 174.600 -0.253 0.000 1.022 159 S CA 0.807 58.918 58.200 -0.148 0.000 0.983 159 S CB -0.462 62.649 63.200 -0.149 0.000 0.803 159 S HN 0.344 nan 8.310 nan 0.000 0.480 160 L N 1.302 122.273 121.223 -0.421 0.000 2.627 160 L HA 0.158 4.498 4.340 -0.000 0.000 0.233 160 L C 0.004 176.607 176.870 -0.445 0.000 1.144 160 L CA 0.142 54.643 54.840 -0.564 0.000 0.892 160 L CB -0.677 40.757 42.059 -1.041 0.000 1.039 160 L HN 0.174 nan 8.230 nan 0.000 0.442 161 D N 0.445 120.677 120.400 -0.280 0.000 2.945 161 D HA -0.175 4.465 4.640 -0.000 0.000 0.225 161 D C -0.084 176.082 176.300 -0.223 0.000 1.158 161 D CA 0.880 54.751 54.000 -0.214 0.000 0.805 161 D CB -1.185 39.512 40.800 -0.173 0.000 1.098 161 D HN 0.287 nan 8.370 nan 0.000 0.426 162 L N 0.895 121.976 121.223 -0.236 0.000 2.275 162 L HA 0.495 4.835 4.340 -0.000 0.000 0.288 162 L C 0.833 177.660 176.870 -0.072 0.000 1.046 162 L CA -0.540 54.200 54.840 -0.166 0.000 0.805 162 L CB 1.675 43.618 42.059 -0.193 0.000 1.193 162 L HN 0.008 nan 8.230 nan 0.000 0.426 163 I N 2.021 122.538 120.570 -0.088 0.000 2.385 163 I HA 0.091 4.261 4.170 -0.000 0.000 0.294 163 I C 0.129 176.204 176.117 -0.070 0.000 0.988 163 I CA -0.164 61.078 61.300 -0.096 0.000 1.265 163 I CB 1.769 39.695 38.000 -0.124 0.000 1.388 163 I HN 0.643 nan 8.210 nan 0.000 0.480 164 Y N 6.816 126.970 120.300 -0.242 0.000 2.266 164 Y HA 0.173 4.723 4.550 -0.000 0.000 0.294 164 Y C 1.315 177.122 175.900 -0.156 0.000 1.127 164 Y CA 0.683 58.615 58.100 -0.281 0.000 1.140 164 Y CB 0.268 38.565 38.460 -0.270 0.000 1.071 164 Y HN 0.619 nan 8.280 nan 0.000 0.525 165 R N -0.067 120.257 120.500 -0.292 0.000 3.963 165 R HA -0.221 4.119 4.340 -0.000 0.000 0.394 165 R C -0.877 175.343 176.300 -0.133 0.000 1.131 165 R CA 1.082 57.076 56.100 -0.177 0.000 1.059 165 R CB -2.087 28.161 30.300 -0.086 0.000 1.614 165 R HN 0.422 nan 8.270 nan 0.000 0.546 166 D N 0.197 120.339 120.400 -0.429 0.000 3.118 166 D HA 0.142 4.782 4.640 -0.000 0.000 0.352 166 D C -0.946 175.410 176.300 0.092 0.000 1.498 166 D CA -0.433 53.480 54.000 -0.144 0.000 0.759 166 D CB 0.354 40.999 40.800 -0.257 0.000 1.251 166 D HN 0.027 nan 8.370 nan 0.000 0.504 167 L N 2.322 123.762 121.223 0.363 0.000 2.513 167 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 167 L C -0.027 176.789 176.870 -0.091 0.000 1.187 167 L CA 1.020 56.089 54.840 0.381 0.000 0.895 167 L CB -0.212 42.160 42.059 0.521 0.000 1.147 167 L HN 0.254 nan 8.230 nan 0.000 0.483 168 K N 2.790 123.100 120.400 -0.150 0.000 2.639 168 K HA 0.358 4.678 4.320 -0.000 0.000 0.279 168 K C -2.820 173.741 176.600 -0.065 0.000 0.976 168 K CA -1.364 54.657 56.287 -0.443 0.000 0.861 168 K CB 0.495 32.660 32.500 -0.560 0.000 1.436 168 K HN 0.020 nan 8.250 nan 0.000 0.400 169 P HA -0.184 nan 4.420 nan 0.000 0.217 169 P C 0.314 177.726 177.300 0.186 0.000 1.148 169 P CA 1.400 64.604 63.100 0.173 0.000 0.828 169 P CB 0.162 32.042 31.700 0.300 0.000 0.783 170 E N -1.167 119.094 120.200 0.102 0.000 2.268 170 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 170 E C 1.052 177.706 176.600 0.089 0.000 0.995 170 E CA 0.781 57.206 56.400 0.043 0.000 0.836 170 E CB -0.618 29.007 29.700 -0.126 0.000 0.763 170 E HN 0.237 nan 8.360 nan 0.000 0.491 171 N N -0.148 118.607 118.700 0.092 0.000 2.235 171 N HA 0.145 4.885 4.740 -0.000 0.000 0.209 171 N C -0.793 174.808 175.510 0.152 0.000 1.122 171 N CA 0.174 53.309 53.050 0.141 0.000 0.845 171 N CB 0.534 39.127 38.487 0.177 0.000 1.004 171 N HN 0.089 nan 8.380 nan 0.000 0.499 172 L N 0.910 122.205 121.223 0.121 0.000 2.356 172 L HA 0.529 4.869 4.340 -0.000 0.000 0.277 172 L C -0.660 176.258 176.870 0.080 0.000 0.996 172 L CA -0.579 54.308 54.840 0.079 0.000 0.822 172 L CB 2.003 44.077 42.059 0.024 0.000 1.256 172 L HN -0.249 nan 8.230 nan 0.000 0.413 173 L N 4.175 125.445 121.223 0.078 0.000 2.362 173 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 173 L C -0.466 176.426 176.870 0.037 0.000 1.002 173 L CA -0.564 54.330 54.840 0.091 0.000 0.818 173 L CB 2.532 44.688 42.059 0.162 0.000 1.298 173 L HN 0.454 nan 8.230 nan 0.000 0.420 174 I N 2.040 122.616 120.570 0.010 0.000 2.315 174 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 174 I C -0.210 175.918 176.117 0.019 0.000 1.006 174 I CA -0.657 60.647 61.300 0.006 0.000 1.265 174 I CB 1.200 39.181 38.000 -0.032 0.000 1.387 174 I HN 0.627 nan 8.210 nan 0.000 0.475 175 D N 4.716 125.144 120.400 0.047 0.000 2.451 175 D HA 0.068 4.708 4.640 -0.000 0.000 0.259 175 D C 0.637 176.909 176.300 -0.046 0.000 1.201 175 D CA -0.385 53.615 54.000 0.000 0.000 1.028 175 D CB 0.662 41.479 40.800 0.029 0.000 1.095 175 D HN 0.462 nan 8.370 nan 0.000 0.539 176 Q N -1.332 118.393 119.800 -0.125 0.000 2.226 176 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 176 Q C 1.258 177.186 176.000 -0.120 0.000 0.975 176 Q CA 1.269 56.956 55.803 -0.195 0.000 0.866 176 Q CB -0.026 28.509 28.738 -0.338 0.000 0.915 176 Q HN 0.476 nan 8.270 nan 0.000 0.440 177 Q N -1.410 118.373 119.800 -0.029 0.000 2.320 177 Q HA 0.140 4.480 4.340 -0.000 0.000 0.201 177 Q C 0.802 176.885 176.000 0.138 0.000 0.910 177 Q CA 0.641 56.475 55.803 0.051 0.000 0.946 177 Q CB 0.832 29.627 28.738 0.095 0.000 1.062 177 Q HN 0.483 nan 8.270 nan 0.000 0.503 178 G N -1.119 107.724 108.800 0.072 0.000 2.176 178 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 178 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 178 G C -0.252 174.786 174.900 0.230 0.000 0.979 178 G CA -0.301 44.829 45.100 0.050 0.000 0.641 178 G HN 0.350 nan 8.290 nan 0.000 0.530 179 Y N 0.122 120.548 120.300 0.209 0.000 2.354 179 Y HA 0.630 5.180 4.550 -0.000 0.000 0.322 179 Y C 1.152 177.125 175.900 0.122 0.000 1.253 179 Y CA -1.123 57.108 58.100 0.219 0.000 1.272 179 Y CB 0.768 39.336 38.460 0.180 0.000 1.255 179 Y HN 0.015 nan 8.280 nan 0.000 0.500 180 I N 2.595 123.258 120.570 0.155 0.000 2.472 180 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 180 I C -0.446 175.761 176.117 0.150 0.000 1.016 180 I CA -0.588 60.735 61.300 0.039 0.000 1.348 180 I CB 1.165 39.098 38.000 -0.112 0.000 1.417 180 I HN 0.522 nan 8.210 nan 0.000 0.521 181 Q N 5.201 125.074 119.800 0.122 0.000 2.310 181 Q HA 0.402 4.742 4.340 -0.000 0.000 0.270 181 Q C -0.907 175.176 176.000 0.139 0.000 1.025 181 Q CA -0.711 55.187 55.803 0.157 0.000 0.772 181 Q CB 2.586 31.404 28.738 0.134 0.000 1.253 181 Q HN 0.300 nan 8.270 nan 0.000 0.450 182 V N 2.197 122.209 119.914 0.163 0.000 2.461 182 V HA 0.441 4.561 4.120 -0.000 0.000 0.275 182 V C 0.599 176.854 176.094 0.267 0.000 1.047 182 V CA -0.058 62.338 62.300 0.160 0.000 0.955 182 V CB 1.381 33.248 31.823 0.074 0.000 0.988 182 V HN 0.728 nan 8.190 nan 0.000 0.471 183 T N 2.294 117.020 114.554 0.287 0.000 2.905 183 T HA 0.471 4.821 4.350 -0.000 0.000 0.283 183 T C -0.538 174.420 174.700 0.430 0.000 1.031 183 T CA -0.142 62.154 62.100 0.327 0.000 1.002 183 T CB 1.121 70.127 68.868 0.231 0.000 1.200 183 T HN 0.932 nan 8.240 nan 0.000 0.560 184 D N 0.553 121.174 120.400 0.369 0.000 3.515 184 D HA -0.149 4.491 4.640 -0.000 0.000 0.247 184 D C -0.433 176.065 176.300 0.331 0.000 1.084 184 D CA 0.281 54.437 54.000 0.259 0.000 1.030 184 D CB -1.316 39.550 40.800 0.111 0.000 0.946 184 D HN 0.387 nan 8.370 nan 0.000 0.420 185 F N 0.694 120.708 119.950 0.107 0.000 2.693 185 F HA 0.320 4.846 4.527 -0.000 0.000 0.303 185 F C 2.312 178.070 175.800 -0.071 0.000 1.143 185 F CA 0.451 58.507 58.000 0.094 0.000 1.389 185 F CB -0.048 39.057 39.000 0.176 0.000 1.060 185 F HN 0.383 nan 8.300 nan 0.000 0.535 186 G N 0.148 108.874 108.800 -0.124 0.000 2.547 186 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.221 186 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.221 186 G C 1.180 175.894 174.900 -0.310 0.000 1.140 186 G CA 0.956 45.865 45.100 -0.318 0.000 0.760 186 G HN 0.303 nan 8.290 nan 0.000 0.583 187 F N 1.283 121.022 119.950 -0.350 0.000 2.639 187 F HA 0.639 5.166 4.527 -0.000 0.000 0.302 187 F C 1.360 176.947 175.800 -0.354 0.000 1.097 187 F CA -1.288 56.411 58.000 -0.502 0.000 1.294 187 F CB -0.473 38.246 39.000 -0.470 0.000 1.027 187 F HN 0.189 nan 8.300 nan 0.000 0.550 188 A N 1.401 124.151 122.820 -0.116 0.000 2.462 188 A HA 0.454 4.774 4.320 -0.000 0.000 0.243 188 A C 0.338 177.961 177.584 0.065 0.000 1.076 188 A CA 0.064 52.067 52.037 -0.056 0.000 0.773 188 A CB 0.284 19.301 19.000 0.028 0.000 1.010 188 A HN 0.331 nan 8.150 nan 0.000 0.493 189 K N 1.124 121.551 120.400 0.046 0.000 2.557 189 K HA 0.399 4.719 4.320 -0.000 0.000 0.261 189 K C -0.842 175.770 176.600 0.020 0.000 0.932 189 K CA -0.760 55.574 56.287 0.080 0.000 0.829 189 K CB 1.618 34.154 32.500 0.061 0.000 1.358 189 K HN 0.725 nan 8.250 nan 0.000 0.430 190 R N 2.400 122.924 120.500 0.041 0.000 2.296 190 R HA 0.326 4.666 4.340 -0.000 0.000 0.323 190 R C -1.401 174.885 176.300 -0.023 0.000 1.067 190 R CA -0.051 56.019 56.100 -0.049 0.000 0.946 190 R CB 0.641 30.906 30.300 -0.058 0.000 0.991 190 R HN 0.260 nan 8.270 nan 0.000 0.448 191 V N 5.813 125.681 119.914 -0.077 0.000 2.532 191 V HA 0.256 4.376 4.120 -0.000 0.000 0.294 191 V C -0.893 175.141 176.094 -0.101 0.000 1.036 191 V CA -0.886 61.364 62.300 -0.082 0.000 0.876 191 V CB 1.818 33.569 31.823 -0.120 0.000 1.012 191 V HN 0.743 nan 8.190 nan 0.000 0.432 192 K N 3.511 123.868 120.400 -0.071 0.000 2.240 192 K HA 0.751 5.070 4.320 -0.000 0.000 0.271 192 K C 0.878 177.436 176.600 -0.069 0.000 1.018 192 K CA 0.287 56.531 56.287 -0.070 0.000 0.874 192 K CB 1.759 34.233 32.500 -0.044 0.000 1.098 192 K HN 1.000 nan 8.250 nan 0.000 0.458 193 G N 2.693 111.441 108.800 -0.087 0.000 2.596 193 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.258 193 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.258 193 G C -0.783 174.025 174.900 -0.152 0.000 1.207 193 G CA -0.615 44.429 45.100 -0.092 0.000 0.954 193 G HN 0.477 nan 8.290 nan 0.000 0.551 194 R N 0.431 120.827 120.500 -0.174 0.000 2.740 194 R HA 0.823 5.163 4.340 -0.000 0.000 0.282 194 R C -0.484 175.568 176.300 -0.414 0.000 0.969 194 R CA -0.009 55.881 56.100 -0.350 0.000 0.918 194 R CB 1.378 31.438 30.300 -0.400 0.000 1.175 194 R HN 0.793 nan 8.270 nan 0.000 0.464 195 T N 0.158 114.260 114.554 -0.753 0.000 2.883 195 T HA 0.721 5.071 4.350 -0.000 0.000 0.296 195 T C -1.428 172.584 174.700 -1.146 0.000 1.117 195 T CA -0.457 61.239 62.100 -0.673 0.000 1.006 195 T CB 0.940 69.533 68.868 -0.459 0.000 1.191 195 T HN 0.451 nan 8.240 nan 0.000 0.508 199 C N 1.983 121.135 119.300 -0.248 0.000 3.241 199 C HA 1.062 5.521 4.460 -0.000 0.000 0.348 199 C C 0.239 174.963 174.990 -0.443 0.000 1.180 199 C CA 0.197 58.891 59.018 -0.541 0.000 1.273 199 C CB 0.914 27.986 27.740 -1.114 0.000 1.620 199 C HN 1.716 nan 8.230 nan 0.000 0.510 200 G N 1.314 109.960 108.800 -0.256 0.000 2.366 200 G HA2 0.513 4.473 3.960 -0.000 0.000 0.190 200 G HA3 0.513 4.473 3.960 -0.000 0.000 0.190 200 G C -0.984 174.102 174.900 0.309 0.000 1.299 200 G CA 0.212 45.417 45.100 0.174 0.000 1.056 200 G HN 1.323 nan 8.290 nan 0.000 0.468 201 T N 2.425 117.141 114.554 0.271 0.000 2.881 201 T HA 0.588 4.938 4.350 -0.000 0.000 0.290 201 T C -1.748 173.145 174.700 0.322 0.000 1.000 201 T CA -0.689 61.578 62.100 0.277 0.000 0.978 201 T CB 2.636 71.640 68.868 0.226 0.000 0.997 201 T HN 0.215 nan 8.240 nan 0.000 0.443 202 P HA -0.198 nan 4.420 nan 0.000 0.219 202 P C 1.187 178.724 177.300 0.396 0.000 1.161 202 P CA 1.394 64.733 63.100 0.399 0.000 0.909 202 P CB 0.283 32.124 31.700 0.234 0.000 0.793 203 E N -2.725 117.690 120.200 0.360 0.000 2.204 203 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 203 E C 1.477 178.241 176.600 0.273 0.000 0.990 203 E CA 1.045 57.637 56.400 0.319 0.000 0.821 203 E CB -0.583 29.315 29.700 0.330 0.000 0.750 203 E HN 0.452 nan 8.360 nan 0.000 0.477 204 Y N -0.818 119.666 120.300 0.306 0.000 2.449 204 Y HA 0.176 4.726 4.550 -0.000 0.000 0.254 204 Y C 0.031 176.126 175.900 0.326 0.000 1.140 204 Y CA -0.565 57.737 58.100 0.337 0.000 1.272 204 Y CB 0.458 39.084 38.460 0.277 0.000 1.114 204 Y HN -0.063 nan 8.280 nan 0.000 0.525 205 L N 1.316 122.723 121.223 0.306 0.000 2.559 205 L HA 0.075 4.415 4.340 -0.000 0.000 0.274 205 L C 0.779 177.527 176.870 -0.204 0.000 1.205 205 L CA -0.292 54.568 54.840 0.033 0.000 0.907 205 L CB -0.522 41.509 42.059 -0.046 0.000 1.153 205 L HN 0.136 nan 8.230 nan 0.000 0.490 206 A N 7.225 129.749 122.820 -0.494 0.000 2.445 206 A HA 0.416 4.736 4.320 -0.000 0.000 0.242 206 A C -1.312 175.746 177.584 -0.877 0.000 1.075 206 A CA -0.883 50.498 52.037 -1.093 0.000 0.777 206 A CB -0.244 18.305 19.000 -0.750 0.000 1.013 206 A HN 0.722 nan 8.150 nan 0.000 0.493 207 P HA -0.214 nan 4.420 nan 0.000 0.216 207 P C 1.199 178.227 177.300 -0.453 0.000 1.150 207 P CA 1.738 64.451 63.100 -0.645 0.000 0.843 207 P CB 0.056 31.386 31.700 -0.617 0.000 0.787 208 E N -0.049 119.887 120.200 -0.440 0.000 2.274 208 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 208 E C 1.957 178.380 176.600 -0.294 0.000 0.996 208 E CA 0.779 57.004 56.400 -0.290 0.000 0.840 208 E CB -0.951 28.623 29.700 -0.209 0.000 0.772 208 E HN 0.279 nan 8.360 nan 0.000 0.491 209 I N 1.061 121.334 120.570 -0.495 0.000 2.163 209 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 209 I C 2.631 178.552 176.117 -0.327 0.000 1.081 209 I CA 1.015 61.991 61.300 -0.540 0.000 1.353 209 I CB -0.296 37.269 38.000 -0.725 0.000 1.054 209 I HN 0.014 nan 8.210 nan 0.000 0.407 210 I N 0.702 121.043 120.570 -0.382 0.000 2.286 210 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 210 I C 2.265 178.248 176.117 -0.224 0.000 1.115 210 I CA 1.455 62.535 61.300 -0.367 0.000 1.392 210 I CB -0.210 37.534 38.000 -0.427 0.000 1.065 210 I HN 0.203 nan 8.210 nan 0.000 0.418 211 L N -0.164 120.947 121.223 -0.187 0.000 2.552 211 L HA 0.012 4.352 4.340 -0.000 0.000 0.227 211 L C 0.971 177.811 176.870 -0.051 0.000 1.146 211 L CA 0.186 54.958 54.840 -0.113 0.000 0.858 211 L CB -0.228 41.761 42.059 -0.117 0.000 0.969 211 L HN 0.249 nan 8.230 nan 0.000 0.451 212 S N -0.624 115.058 115.700 -0.030 0.000 3.490 212 S HA -0.205 4.264 4.470 -0.000 0.000 0.301 212 S C 0.867 175.555 174.600 0.147 0.000 1.233 212 S CA 0.869 59.108 58.200 0.064 0.000 0.914 212 S CB -1.264 61.965 63.200 0.048 0.000 1.047 212 S HN 0.514 nan 8.310 nan 0.000 0.602 213 K N 1.216 121.663 120.400 0.077 0.000 2.397 213 K HA 0.420 4.740 4.320 -0.000 0.000 0.202 213 K C 1.009 177.517 176.600 -0.154 0.000 1.022 213 K CA 0.416 56.771 56.287 0.113 0.000 1.141 213 K CB 0.768 33.293 32.500 0.041 0.000 0.857 213 K HN 0.687 nan 8.250 nan 0.000 0.514 214 G N 1.428 110.009 108.800 -0.365 0.000 2.707 214 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 214 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 214 G C -1.084 173.542 174.900 -0.457 0.000 1.315 214 G CA -0.599 43.878 45.100 -1.038 0.000 0.832 214 G HN 0.252 nan 8.290 nan 0.000 0.573 215 Y N -1.345 118.596 120.300 -0.599 0.000 2.750 215 Y HA 0.796 5.346 4.550 -0.000 0.000 0.335 215 Y C -0.454 175.255 175.900 -0.318 0.000 1.252 215 Y CA -0.830 57.047 58.100 -0.372 0.000 1.064 215 Y CB 0.597 38.878 38.460 -0.299 0.000 1.321 215 Y HN 1.386 nan 8.280 nan 0.000 0.451 216 N N -0.359 118.333 118.700 -0.015 0.000 3.091 216 N HA 0.350 5.090 4.740 -0.000 0.000 0.329 216 N C -0.397 175.082 175.510 -0.052 0.000 1.430 216 N CA -0.901 52.091 53.050 -0.096 0.000 0.755 216 N CB 1.172 39.595 38.487 -0.107 0.000 1.626 216 N HN 0.777 nan 8.380 nan 0.000 0.614 217 K N -0.608 119.683 120.400 -0.183 0.000 2.442 217 K HA 0.075 4.395 4.320 -0.000 0.000 0.198 217 K C 1.409 177.854 176.600 -0.259 0.000 1.042 217 K CA 0.939 57.003 56.287 -0.372 0.000 0.958 217 K CB -0.329 31.694 32.500 -0.794 0.000 0.766 217 K HN 0.591 nan 8.250 nan 0.000 0.474 218 A N 1.296 124.113 122.820 -0.005 0.000 2.125 218 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 218 A C 2.246 179.946 177.584 0.193 0.000 1.156 218 A CA 1.365 53.543 52.037 0.235 0.000 0.671 218 A CB -0.700 18.445 19.000 0.243 0.000 0.794 218 A HN 0.230 nan 8.150 nan 0.000 0.459 219 V N -2.032 117.908 119.914 0.044 0.000 2.490 219 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 219 V C 1.671 177.812 176.094 0.078 0.000 1.061 219 V CA 2.390 64.700 62.300 0.016 0.000 1.064 219 V CB -0.807 30.912 31.823 -0.174 0.000 0.670 219 V HN 0.395 nan 8.190 nan 0.000 0.461 220 D N -0.108 120.222 120.400 -0.117 0.000 2.144 220 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 220 D C 1.810 178.098 176.300 -0.019 0.000 0.978 220 D CA 1.801 55.604 54.000 -0.329 0.000 0.833 220 D CB -0.303 39.837 40.800 -1.100 0.000 0.961 220 D HN 0.754 nan 8.370 nan 0.000 0.470 221 W N 0.327 121.801 121.300 0.290 0.000 2.453 221 W HA -0.036 4.624 4.660 -0.000 0.000 0.289 221 W C 2.371 179.097 176.519 0.345 0.000 1.215 221 W CA -0.440 57.120 57.345 0.358 0.000 1.297 221 W CB -0.444 29.201 29.460 0.308 0.000 1.113 221 W HN 0.029 nan 8.180 nan 0.000 0.551 222 W N 1.698 123.218 121.300 0.366 0.000 2.317 222 W HA -0.302 4.358 4.660 -0.000 0.000 0.318 222 W C 2.070 178.750 176.519 0.269 0.000 1.227 222 W CA 2.793 60.289 57.345 0.253 0.000 1.269 222 W CB -0.962 28.584 29.460 0.142 0.000 1.155 222 W HN -0.076 nan 8.180 nan 0.000 0.484 223 A N 0.788 123.939 122.820 0.552 0.000 1.972 223 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 223 A C 1.995 179.870 177.584 0.485 0.000 1.169 223 A CA 1.765 54.128 52.037 0.543 0.000 0.635 223 A CB -1.157 18.180 19.000 0.563 0.000 0.810 223 A HN 0.368 nan 8.150 nan 0.000 0.446 224 L N 0.155 121.678 121.223 0.499 0.000 2.042 224 L HA -0.061 4.278 4.340 -0.000 0.000 0.210 224 L C 2.389 179.434 176.870 0.292 0.000 1.076 224 L CA 2.286 57.395 54.840 0.449 0.000 0.749 224 L CB -0.982 41.434 42.059 0.594 0.000 0.893 224 L HN 0.303 nan 8.230 nan 0.000 0.432 225 G N -1.072 107.835 108.800 0.178 0.000 2.440 225 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 225 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 225 G C 1.504 176.379 174.900 -0.042 0.000 1.154 225 G CA 1.189 46.287 45.100 -0.003 0.000 0.767 225 G HN 0.349 nan 8.290 nan 0.000 0.552 226 V N 0.625 120.475 119.914 -0.106 0.000 2.343 226 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 226 V C 2.676 178.781 176.094 0.019 0.000 1.051 226 V CA 1.619 63.791 62.300 -0.215 0.000 1.036 226 V CB -0.510 31.018 31.823 -0.490 0.000 0.654 226 V HN 0.340 nan 8.190 nan 0.000 0.451 227 L N -0.191 121.209 121.223 0.294 0.000 2.017 227 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 227 L C 2.200 179.234 176.870 0.272 0.000 1.073 227 L CA 1.899 56.991 54.840 0.420 0.000 0.745 227 L CB -0.371 41.953 42.059 0.443 0.000 0.894 227 L HN 0.197 nan 8.230 nan 0.000 0.432 228 I N -1.819 118.874 120.570 0.206 0.000 2.179 228 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 228 I C 2.359 178.502 176.117 0.043 0.000 1.088 228 I CA 1.554 62.919 61.300 0.108 0.000 1.357 228 I CB -0.490 37.488 38.000 -0.037 0.000 1.051 228 I HN 0.328 nan 8.210 nan 0.000 0.409 229 Y N 1.707 121.977 120.300 -0.051 0.000 2.097 229 Y HA -0.337 4.213 4.550 -0.000 0.000 0.282 229 Y C 2.609 178.529 175.900 0.033 0.000 1.152 229 Y CA 2.234 60.355 58.100 0.035 0.000 1.136 229 Y CB -0.372 38.095 38.460 0.012 0.000 0.975 229 Y HN 0.197 nan 8.280 nan 0.000 0.498 230 E N -0.439 119.950 120.200 0.316 0.000 2.110 230 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 230 E C 2.150 178.758 176.600 0.013 0.000 0.988 230 E CA 1.676 58.182 56.400 0.177 0.000 0.804 230 E CB -0.233 29.600 29.700 0.222 0.000 0.745 230 E HN 0.560 nan 8.360 nan 0.000 0.458 231 M N -0.059 119.563 119.600 0.038 0.000 2.132 231 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 231 M C 2.365 178.618 176.300 -0.078 0.000 1.065 231 M CA 1.537 56.796 55.300 -0.068 0.000 1.122 231 M CB -0.040 32.700 32.600 0.232 0.000 1.365 231 M HN 0.231 nan 8.290 nan 0.000 0.411 232 A N -0.449 122.363 122.820 -0.015 0.000 2.072 232 A HA 0.230 4.550 4.320 -0.000 0.000 0.216 232 A C 2.157 179.848 177.584 0.178 0.000 1.156 232 A CA 1.420 53.461 52.037 0.006 0.000 0.701 232 A CB -0.417 18.382 19.000 -0.334 0.000 0.816 232 A HN 0.470 nan 8.150 nan 0.000 0.458 233 A N -2.409 120.410 122.820 -0.001 0.000 1.993 233 A HA 0.448 4.768 4.320 -0.000 0.000 0.207 233 A C 1.902 179.233 177.584 -0.422 0.000 1.224 233 A CA 1.278 53.138 52.037 -0.295 0.000 0.749 233 A CB -0.345 18.117 19.000 -0.896 0.000 0.884 233 A HN 1.713 nan 8.150 nan 0.000 0.467 234 G N -2.217 106.396 108.800 -0.312 0.000 2.194 234 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.236 234 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.236 234 G C 0.088 174.966 174.900 -0.036 0.000 0.987 234 G CA 0.594 45.588 45.100 -0.176 0.000 0.635 234 G HN 1.550 nan 8.290 nan 0.000 0.520 235 Y N -1.477 118.870 120.300 0.078 0.000 2.571 235 Y HA 0.793 5.343 4.550 0.000 0.000 0.341 235 Y C -2.817 173.236 175.900 0.255 0.000 1.076 235 Y CA -2.727 55.434 58.100 0.100 0.000 1.029 235 Y CB 0.940 39.385 38.460 -0.025 0.000 1.308 235 Y HN 0.085 nan 8.280 nan 0.000 0.461 236 P HA 0.163 nan 4.420 nan 0.000 0.274 236 P C -2.244 175.004 177.300 -0.086 0.000 1.246 236 P CA -1.626 61.544 63.100 0.117 0.000 0.795 236 P CB 1.444 33.194 31.700 0.083 0.000 1.006 237 P HA -0.026 nan 4.420 nan 0.000 0.221 237 P C -0.203 176.337 177.300 -1.267 0.000 1.150 237 P CA 1.387 63.531 63.100 -1.594 0.000 0.800 237 P CB 0.016 30.370 31.700 -2.242 0.000 0.787 238 F N 1.191 120.965 119.950 -0.295 0.000 2.500 238 F HA 0.419 4.946 4.527 -0.000 0.000 0.349 238 F C 0.040 175.764 175.800 -0.128 0.000 1.127 238 F CA -1.423 56.407 58.000 -0.282 0.000 0.998 238 F CB 0.628 39.548 39.000 -0.132 0.000 1.237 238 F HN -0.217 nan 8.300 nan 0.000 0.439 239 F N 0.671 120.665 119.950 0.074 0.000 2.588 239 F HA 1.026 5.553 4.527 -0.000 0.000 0.314 239 F C -0.618 175.192 175.800 0.017 0.000 1.069 239 F CA -1.455 56.571 58.000 0.044 0.000 0.931 239 F CB 1.705 40.723 39.000 0.029 0.000 1.260 239 F HN 0.573 nan 8.300 nan 0.000 0.465 240 A N 1.298 124.263 122.820 0.241 0.000 2.586 240 A HA 0.443 4.763 4.320 -0.000 0.000 0.290 240 A C -0.487 177.155 177.584 0.097 0.000 1.086 240 A CA -0.718 51.399 52.037 0.133 0.000 0.665 240 A CB 0.797 19.803 19.000 0.009 0.000 1.279 240 A HN 0.730 nan 8.150 nan 0.000 0.423 241 D N 0.370 120.805 120.400 0.059 0.000 2.264 241 D HA 0.008 4.648 4.640 -0.000 0.000 0.208 241 D C -0.050 176.256 176.300 0.009 0.000 0.966 241 D CA 1.395 55.416 54.000 0.035 0.000 0.864 241 D CB 0.271 41.086 40.800 0.025 0.000 0.933 241 D HN 0.419 nan 8.370 nan 0.000 0.499 242 Q N -0.904 118.886 119.800 -0.017 0.000 2.389 242 Q HA 0.254 4.594 4.340 -0.000 0.000 0.277 242 Q C -2.029 173.894 176.000 -0.128 0.000 1.082 242 Q CA -1.862 53.913 55.803 -0.048 0.000 0.810 242 Q CB 2.147 30.864 28.738 -0.036 0.000 1.374 242 Q HN -0.203 nan 8.270 nan 0.000 0.422 243 P HA -0.166 nan 4.420 nan 0.000 0.216 243 P C 1.361 178.241 177.300 -0.700 0.000 1.154 243 P CA 1.049 63.876 63.100 -0.455 0.000 0.865 243 P CB 0.259 31.812 31.700 -0.246 0.000 0.789 244 I N -0.705 119.707 120.570 -0.264 0.000 2.315 244 I HA -0.229 3.940 4.170 -0.000 0.000 0.248 244 I C 2.142 178.196 176.117 -0.104 0.000 1.117 244 I CA 1.674 62.923 61.300 -0.084 0.000 1.404 244 I CB -0.689 37.324 38.000 0.021 0.000 1.071 244 I HN -0.081 nan 8.210 nan 0.000 0.419 245 Q N -0.109 119.618 119.800 -0.121 0.000 2.167 245 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 245 Q C 2.291 178.224 176.000 -0.111 0.000 0.970 245 Q CA 1.699 57.451 55.803 -0.085 0.000 0.855 245 Q CB -0.141 28.564 28.738 -0.056 0.000 0.911 245 Q HN 0.539 nan 8.270 nan 0.000 0.438 246 I N -0.324 120.123 120.570 -0.205 0.000 2.179 246 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 246 I C 1.688 177.746 176.117 -0.098 0.000 1.088 246 I CA 1.124 62.322 61.300 -0.170 0.000 1.357 246 I CB -0.311 37.543 38.000 -0.244 0.000 1.051 246 I HN 0.201 nan 8.210 nan 0.000 0.409 247 Y N 1.246 121.516 120.300 -0.051 0.000 2.242 247 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 247 Y C 2.491 178.312 175.900 -0.131 0.000 1.137 247 Y CA 0.564 58.602 58.100 -0.104 0.000 1.181 247 Y CB -1.071 37.341 38.460 -0.080 0.000 0.989 247 Y HN 0.245 nan 8.280 nan 0.000 0.527 248 E N 0.367 120.588 120.200 0.035 0.000 2.085 248 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 248 E C 2.025 178.587 176.600 -0.063 0.000 0.994 248 E CA 1.499 57.887 56.400 -0.019 0.000 0.801 248 E CB -0.143 29.544 29.700 -0.020 0.000 0.743 248 E HN 0.471 nan 8.360 nan 0.000 0.453 249 K N 0.379 120.733 120.400 -0.076 0.000 2.057 249 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 249 K C 2.180 178.583 176.600 -0.330 0.000 1.050 249 K CA 0.887 57.120 56.287 -0.088 0.000 0.935 249 K CB -0.092 32.416 32.500 0.013 0.000 0.715 249 K HN 0.100 nan 8.250 nan 0.000 0.439 250 I N 0.772 121.031 120.570 -0.519 0.000 2.163 250 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 250 I C 2.152 177.987 176.117 -0.470 0.000 1.085 250 I CA 1.201 61.994 61.300 -0.846 0.000 1.347 250 I CB -0.207 37.525 38.000 -0.447 0.000 1.044 250 I HN -0.063 nan 8.210 nan 0.000 0.408 251 V N 0.519 120.259 119.914 -0.289 0.000 2.667 251 V HA -0.212 3.908 4.120 -0.000 0.000 0.252 251 V C 2.590 178.606 176.094 -0.129 0.000 1.065 251 V CA 1.871 64.044 62.300 -0.211 0.000 1.083 251 V CB -0.554 31.176 31.823 -0.155 0.000 0.692 251 V HN 0.608 nan 8.190 nan 0.000 0.468 252 S N 0.861 116.499 115.700 -0.103 0.000 2.382 252 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 252 S C 1.922 176.520 174.600 -0.003 0.000 1.027 252 S CA 1.198 59.373 58.200 -0.043 0.000 0.991 252 S CB -0.647 62.538 63.200 -0.027 0.000 0.823 252 S HN 1.221 nan 8.310 nan 0.000 0.469 253 G N 1.341 110.122 108.800 -0.032 0.000 2.212 253 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 253 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 253 G C 0.073 175.115 174.900 0.237 0.000 1.002 253 G CA 0.720 45.897 45.100 0.128 0.000 0.729 253 G HN 1.369 nan 8.290 nan 0.000 0.517 254 K N -1.119 119.375 120.400 0.157 0.000 2.339 254 K HA 0.709 5.029 4.320 -0.000 0.000 0.286 254 K C -0.011 176.636 176.600 0.078 0.000 1.050 254 K CA -0.184 56.154 56.287 0.086 0.000 0.956 254 K CB 1.811 34.329 32.500 0.030 0.000 0.990 254 K HN 1.530 nan 8.250 nan 0.000 0.475 255 V N 3.746 123.589 119.914 -0.119 0.000 2.656 255 V HA 0.590 4.710 4.120 -0.000 0.000 0.307 255 V C -0.506 175.247 176.094 -0.570 0.000 1.051 255 V CA -1.118 60.928 62.300 -0.423 0.000 0.893 255 V CB 1.754 33.204 31.823 -0.622 0.000 0.999 255 V HN 1.083 nan 8.190 nan 0.000 0.426 256 R N 5.250 125.452 120.500 -0.497 0.000 2.407 256 R HA 0.559 4.899 4.340 -0.000 0.000 0.303 256 R C -1.769 174.258 176.300 -0.455 0.000 0.981 256 R CA -0.393 55.475 56.100 -0.388 0.000 0.905 256 R CB 1.136 31.326 30.300 -0.183 0.000 1.099 256 R HN 0.584 nan 8.270 nan 0.000 0.459 257 F N 4.287 124.169 119.950 -0.113 0.000 2.450 257 F HA 0.441 4.968 4.527 -0.000 0.000 0.332 257 F C -1.631 173.858 175.800 -0.519 0.000 1.093 257 F CA -2.683 55.091 58.000 -0.377 0.000 1.003 257 F CB 1.164 40.008 39.000 -0.260 0.000 1.151 257 F HN 0.477 nan 8.300 nan 0.000 0.474 258 P HA 0.106 nan 4.420 nan 0.000 0.269 258 P C 0.466 177.461 177.300 -0.508 0.000 1.209 258 P CA 0.105 62.821 63.100 -0.641 0.000 0.776 258 P CB 0.736 31.805 31.700 -1.052 0.000 0.876 259 S N 0.951 116.504 115.700 -0.247 0.000 2.400 259 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 259 S C 1.512 176.087 174.600 -0.042 0.000 1.025 259 S CA 1.677 59.818 58.200 -0.099 0.000 0.993 259 S CB -1.047 62.142 63.200 -0.018 0.000 0.808 259 S HN 0.748 nan 8.310 nan 0.000 0.478 260 H N -0.428 118.662 119.070 0.033 0.000 2.546 260 H HA 0.208 4.764 4.556 -0.000 0.000 0.277 260 H C 0.252 175.701 175.328 0.202 0.000 1.004 260 H CA -0.028 56.076 56.048 0.093 0.000 1.231 260 H CB -0.863 28.948 29.762 0.082 0.000 1.382 260 H HN 0.341 nan 8.280 nan 0.000 0.580 261 F N 2.798 122.590 119.950 -0.264 0.000 2.578 261 F HA -0.019 4.508 4.527 0.000 0.000 0.381 261 F C 1.080 176.808 175.800 -0.119 0.000 1.069 261 F CA -0.472 57.411 58.000 -0.195 0.000 1.231 261 F CB 0.475 39.272 39.000 -0.340 0.000 1.086 261 F HN 0.300 nan 8.300 nan 0.000 0.564 262 S N 2.113 117.840 115.700 0.044 0.000 2.576 262 S HA 0.005 4.475 4.470 -0.000 0.000 0.272 262 S C 1.039 175.612 174.600 -0.044 0.000 1.352 262 S CA -0.579 57.634 58.200 0.022 0.000 1.021 262 S CB 1.455 64.694 63.200 0.066 0.000 0.887 262 S HN 0.670 nan 8.310 nan 0.000 0.542 263 S N 1.507 117.194 115.700 -0.021 0.000 2.370 263 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 263 S C 1.341 175.911 174.600 -0.051 0.000 1.033 263 S CA 1.637 59.811 58.200 -0.044 0.000 1.011 263 S CB -0.667 62.526 63.200 -0.011 0.000 0.852 263 S HN 0.823 nan 8.310 nan 0.000 0.457 264 D N 1.000 121.413 120.400 0.022 0.000 2.144 264 D HA -0.048 4.591 4.640 -0.000 0.000 0.199 264 D C 1.850 178.116 176.300 -0.058 0.000 0.984 264 D CA 0.484 54.557 54.000 0.122 0.000 0.834 264 D CB -0.414 40.539 40.800 0.255 0.000 0.955 264 D HN 0.228 nan 8.370 nan 0.000 0.465 265 L N 1.252 122.281 121.223 -0.324 0.000 2.027 265 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 265 L C 1.848 178.279 176.870 -0.731 0.000 1.074 265 L CA 1.780 56.083 54.840 -0.896 0.000 0.745 265 L CB -0.363 41.095 42.059 -1.002 0.000 0.898 265 L HN -0.158 nan 8.230 nan 0.000 0.433 266 K N -0.563 119.475 120.400 -0.603 0.000 2.097 266 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 266 K C 1.861 178.116 176.600 -0.575 0.000 1.049 266 K CA 1.707 57.459 56.287 -0.891 0.000 0.933 266 K CB -0.328 31.694 32.500 -0.797 0.000 0.717 266 K HN 0.452 nan 8.250 nan 0.000 0.442 267 D N 0.879 121.094 120.400 -0.309 0.000 2.097 267 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 267 D C 1.855 178.001 176.300 -0.255 0.000 0.989 267 D CA 0.742 54.655 54.000 -0.145 0.000 0.827 267 D CB 0.044 40.890 40.800 0.077 0.000 0.966 267 D HN -0.003 nan 8.370 nan 0.000 0.456 268 L N -0.083 120.855 121.223 -0.475 0.000 2.012 268 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 268 L C 1.911 178.520 176.870 -0.435 0.000 1.073 268 L CA 1.474 55.876 54.840 -0.729 0.000 0.748 268 L CB -0.649 40.891 42.059 -0.865 0.000 0.891 268 L HN 0.143 nan 8.230 nan 0.000 0.431 269 L N -0.371 120.625 121.223 -0.378 0.000 2.093 269 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 269 L C 2.722 179.577 176.870 -0.025 0.000 1.085 269 L CA 1.570 56.317 54.840 -0.155 0.000 0.755 269 L CB -0.985 41.074 42.059 0.001 0.000 0.904 269 L HN 0.274 nan 8.230 nan 0.000 0.435 270 R N -0.603 119.889 120.500 -0.013 0.000 2.120 270 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 270 R C 1.731 177.978 176.300 -0.089 0.000 1.123 270 R CA 1.146 57.269 56.100 0.039 0.000 0.975 270 R CB -0.298 30.026 30.300 0.041 0.000 0.866 270 R HN 0.482 nan 8.270 nan 0.000 0.446 271 N N 0.250 118.792 118.700 -0.263 0.000 2.376 271 N HA -0.014 4.726 4.740 -0.000 0.000 0.177 271 N C 1.725 177.112 175.510 -0.204 0.000 1.024 271 N CA 0.770 53.557 53.050 -0.438 0.000 0.893 271 N CB 0.238 37.988 38.487 -1.228 0.000 0.980 271 N HN 0.217 nan 8.380 nan 0.000 0.439 272 L N 0.234 121.387 121.223 -0.117 0.000 2.168 272 L HA 0.144 4.484 4.340 -0.000 0.000 0.203 272 L C 0.961 177.819 176.870 -0.020 0.000 1.078 272 L CA 0.394 55.256 54.840 0.037 0.000 0.780 272 L CB -0.082 42.013 42.059 0.060 0.000 0.939 272 L HN -0.037 nan 8.230 nan 0.000 0.451 273 L N 1.294 122.404 121.223 -0.189 0.000 2.821 273 L HA 0.078 4.418 4.340 -0.000 0.000 0.239 273 L C 0.044 176.904 176.870 -0.016 0.000 1.391 273 L CA -0.193 54.353 54.840 -0.489 0.000 1.231 273 L CB -0.464 41.299 42.059 -0.494 0.000 1.598 273 L HN 0.167 nan 8.230 nan 0.000 0.428 274 Q N -0.322 119.623 119.800 0.242 0.000 2.340 274 Q HA 0.204 4.544 4.340 -0.000 0.000 0.259 274 Q C 0.489 176.744 176.000 0.425 0.000 0.964 274 Q CA -0.157 55.816 55.803 0.283 0.000 0.900 274 Q CB 1.886 30.723 28.738 0.166 0.000 1.228 274 Q HN 0.158 nan 8.270 nan 0.000 0.449 275 V N 2.574 122.682 119.914 0.324 0.000 2.548 275 V HA -0.073 4.046 4.120 -0.000 0.000 0.249 275 V C 0.629 176.765 176.094 0.070 0.000 1.055 275 V CA 1.380 63.768 62.300 0.147 0.000 1.065 275 V CB -0.276 31.582 31.823 0.057 0.000 0.681 275 V HN 0.791 nan 8.190 nan 0.000 0.462 276 D N 0.305 120.758 120.400 0.089 0.000 2.338 276 D HA 0.087 4.727 4.640 -0.000 0.000 0.255 276 D C 0.917 177.267 176.300 0.084 0.000 1.237 276 D CA 0.195 54.233 54.000 0.064 0.000 0.883 276 D CB 1.290 42.127 40.800 0.062 0.000 1.087 276 D HN 0.154 nan 8.370 nan 0.000 0.485 277 L N 2.984 124.244 121.223 0.061 0.000 2.275 277 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 277 L C 2.425 179.342 176.870 0.080 0.000 1.119 277 L CA 1.238 56.124 54.840 0.076 0.000 0.790 277 L CB -0.221 41.862 42.059 0.041 0.000 0.919 277 L HN 0.520 nan 8.230 nan 0.000 0.443 278 T N -4.303 110.290 114.554 0.065 0.000 3.160 278 T HA -0.050 4.300 4.350 -0.000 0.000 0.257 278 T C 1.474 176.226 174.700 0.086 0.000 1.147 278 T CA 0.572 62.710 62.100 0.064 0.000 1.064 278 T CB -0.009 68.886 68.868 0.046 0.000 0.949 278 T HN 0.284 nan 8.240 nan 0.000 0.526 279 K N -0.203 120.260 120.400 0.105 0.000 2.440 279 K HA 0.262 4.582 4.320 -0.000 0.000 0.207 279 K C 0.795 177.497 176.600 0.170 0.000 1.112 279 K CA -0.425 55.938 56.287 0.126 0.000 1.036 279 K CB 0.754 33.311 32.500 0.095 0.000 0.935 279 K HN 0.158 nan 8.250 nan 0.000 0.564 280 R N 1.553 122.162 120.500 0.182 0.000 2.316 280 R HA 0.140 4.480 4.340 -0.000 0.000 0.314 280 R C -0.775 175.702 176.300 0.294 0.000 1.069 280 R CA -0.195 56.041 56.100 0.226 0.000 0.959 280 R CB 0.166 30.619 30.300 0.256 0.000 0.987 280 R HN -0.065 nan 8.270 nan 0.000 0.446 281 F N 3.253 123.220 119.950 0.028 0.000 2.607 281 F HA -0.022 4.505 4.527 -0.000 0.000 0.374 281 F C 1.796 177.459 175.800 -0.228 0.000 1.104 281 F CA 1.232 59.189 58.000 -0.072 0.000 1.296 281 F CB 0.943 39.908 39.000 -0.059 0.000 1.085 281 F HN 0.969 nan 8.300 nan 0.000 0.584 282 G N 2.642 111.249 108.800 -0.322 0.000 2.258 282 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.233 282 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.233 282 G C 0.521 175.331 174.900 -0.150 0.000 1.006 282 G CA 0.370 45.010 45.100 -0.767 0.000 0.620 282 G HN 0.653 nan 8.290 nan 0.000 0.511 283 N N -0.499 118.214 118.700 0.021 0.000 2.177 283 N HA 0.422 5.162 4.740 -0.000 0.000 0.218 283 N C 0.537 176.075 175.510 0.047 0.000 1.182 283 N CA -0.134 52.973 53.050 0.095 0.000 0.882 283 N CB 0.155 38.734 38.487 0.154 0.000 1.052 283 N HN 0.312 nan 8.380 nan 0.000 0.519 284 L N 0.312 121.537 121.223 0.003 0.000 2.544 284 L HA 0.406 4.746 4.340 -0.000 0.000 0.256 284 L C 1.728 178.578 176.870 -0.033 0.000 1.097 284 L CA -0.246 54.592 54.840 -0.003 0.000 0.812 284 L CB 0.452 42.505 42.059 -0.009 0.000 1.440 284 L HN -0.120 nan 8.230 nan 0.000 0.496 285 K N 0.625 121.007 120.400 -0.031 0.000 2.044 285 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 285 K C 1.104 177.670 176.600 -0.057 0.000 1.049 285 K CA 2.056 58.323 56.287 -0.034 0.000 0.927 285 K CB -0.333 32.151 32.500 -0.026 0.000 0.713 285 K HN 0.625 nan 8.250 nan 0.000 0.443 286 N N -0.244 118.400 118.700 -0.092 0.000 2.383 286 N HA 0.151 4.890 4.740 -0.000 0.000 0.192 286 N C 0.570 175.988 175.510 -0.153 0.000 1.141 286 N CA 0.106 53.086 53.050 -0.117 0.000 0.851 286 N CB 0.515 38.921 38.487 -0.135 0.000 0.976 286 N HN 0.419 nan 8.380 nan 0.000 0.465 287 G N 0.970 109.683 108.800 -0.146 0.000 2.634 287 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.309 287 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.309 287 G C 0.879 175.606 174.900 -0.288 0.000 1.265 287 G CA 0.286 45.295 45.100 -0.153 0.000 0.998 287 G HN 0.178 nan 8.290 nan 0.000 0.551 288 V N 1.568 121.322 119.914 -0.267 0.000 2.720 288 V HA -0.115 4.005 4.120 -0.000 0.000 0.256 288 V C 2.568 178.428 176.094 -0.390 0.000 1.082 288 V CA 2.842 64.892 62.300 -0.415 0.000 1.101 288 V CB -0.684 31.002 31.823 -0.229 0.000 0.693 288 V HN 0.629 nan 8.190 nan 0.000 0.479 289 N N 0.610 119.128 118.700 -0.303 0.000 2.364 289 N HA -0.128 4.611 4.740 -0.000 0.000 0.183 289 N C 1.421 176.762 175.510 -0.282 0.000 1.022 289 N CA 1.485 54.370 53.050 -0.275 0.000 0.883 289 N CB -0.397 37.971 38.487 -0.198 0.000 0.965 289 N HN 0.553 nan 8.380 nan 0.000 0.438 290 D N 0.645 120.802 120.400 -0.406 0.000 2.144 290 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 290 D C 2.024 178.078 176.300 -0.411 0.000 0.984 290 D CA 0.607 54.218 54.000 -0.647 0.000 0.834 290 D CB -0.000 40.042 40.800 -1.263 0.000 0.955 290 D HN 0.337 nan 8.370 nan 0.000 0.465 291 I N 0.664 121.071 120.570 -0.272 0.000 2.193 291 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 291 I C 2.250 178.443 176.117 0.126 0.000 1.084 291 I CA 0.897 62.223 61.300 0.043 0.000 1.365 291 I CB -0.123 37.801 38.000 -0.126 0.000 1.064 291 I HN -0.139 nan 8.210 nan 0.000 0.410 292 K N 0.782 121.065 120.400 -0.194 0.000 2.147 292 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 292 K C 1.337 178.049 176.600 0.187 0.000 1.049 292 K CA 1.186 57.299 56.287 -0.290 0.000 0.936 292 K CB -0.140 31.817 32.500 -0.906 0.000 0.722 292 K HN 0.276 nan 8.250 nan 0.000 0.446 293 N N -0.015 118.754 118.700 0.116 0.000 2.336 293 N HA -0.069 4.671 4.740 -0.000 0.000 0.189 293 N C -0.027 175.631 175.510 0.247 0.000 1.113 293 N CA 0.197 53.346 53.050 0.165 0.000 0.858 293 N CB -0.001 38.508 38.487 0.037 0.000 0.970 293 N HN 0.229 nan 8.380 nan 0.000 0.471 294 H N 2.061 121.317 119.070 0.311 0.000 2.897 294 H HA 0.020 4.576 4.556 -0.000 0.000 0.347 294 H C 1.098 176.625 175.328 0.332 0.000 1.068 294 H CA 0.567 56.834 56.048 0.365 0.000 1.426 294 H CB 1.075 31.135 29.762 0.496 0.000 1.410 294 H HN -0.129 nan 8.280 nan 0.000 0.597 295 K N 3.218 123.555 120.400 -0.104 0.000 2.127 295 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 295 K C 1.957 178.688 176.600 0.218 0.000 1.047 295 K CA 1.429 57.735 56.287 0.032 0.000 0.927 295 K CB -0.350 32.090 32.500 -0.100 0.000 0.716 295 K HN 0.680 nan 8.250 nan 0.000 0.450 296 W N 0.274 121.715 121.300 0.235 0.000 2.392 296 W HA -0.113 4.547 4.660 0.000 0.000 0.279 296 W C 1.098 177.494 176.519 -0.205 0.000 1.225 296 W CA 1.055 58.370 57.345 -0.050 0.000 1.233 296 W CB -0.214 29.122 29.460 -0.206 0.000 1.122 296 W HN -0.053 nan 8.180 nan 0.000 0.561 297 F N -0.372 119.724 119.950 0.244 0.000 2.641 297 F HA 0.276 4.802 4.527 -0.000 0.000 0.302 297 F C 2.080 177.886 175.800 0.009 0.000 1.098 297 F CA 0.273 58.309 58.000 0.060 0.000 1.318 297 F CB -0.625 38.597 39.000 0.370 0.000 1.035 297 F HN -0.093 nan 8.300 nan 0.000 0.551 298 A N 0.225 123.127 122.820 0.136 0.000 1.940 298 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 298 A C 2.276 179.858 177.584 -0.004 0.000 1.176 298 A CA 2.353 54.438 52.037 0.080 0.000 0.631 298 A CB -1.145 17.880 19.000 0.041 0.000 0.814 298 A HN 0.378 nan 8.150 nan 0.000 0.446 299 T N -3.496 111.006 114.554 -0.086 0.000 3.129 299 T HA 0.128 4.478 4.350 -0.000 0.000 0.251 299 T C 0.523 175.121 174.700 -0.171 0.000 1.117 299 T CA 0.701 62.728 62.100 -0.122 0.000 1.034 299 T CB -0.500 68.275 68.868 -0.154 0.000 0.968 299 T HN 0.193 nan 8.240 nan 0.000 0.526 300 T N 3.560 117.975 114.554 -0.230 0.000 2.761 300 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 300 T C -0.475 173.923 174.700 -0.503 0.000 0.934 300 T CA -0.455 61.376 62.100 -0.449 0.000 1.091 300 T CB 0.928 69.334 68.868 -0.771 0.000 0.896 300 T HN 0.199 nan 8.240 nan 0.000 0.515 301 D N 2.570 122.772 120.400 -0.329 0.000 2.468 301 D HA 0.123 4.763 4.640 -0.000 0.000 0.218 301 D C 0.405 176.624 176.300 -0.135 0.000 1.155 301 D CA -0.785 53.120 54.000 -0.159 0.000 0.924 301 D CB 0.240 41.004 40.800 -0.061 0.000 1.029 301 D HN 0.603 nan 8.370 nan 0.000 0.515 302 W N 2.888 124.207 121.300 0.030 0.000 2.325 302 W HA -0.137 4.522 4.660 -0.000 0.000 0.299 302 W C 2.115 178.673 176.519 0.065 0.000 1.215 302 W CA 0.200 57.565 57.345 0.034 0.000 1.244 302 W CB -0.224 29.236 29.460 0.001 0.000 1.140 302 W HN 0.432 nan 8.180 nan 0.000 0.523 303 I N -0.173 120.541 120.570 0.240 0.000 2.286 303 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 303 I C 2.584 178.800 176.117 0.165 0.000 1.104 303 I CA 1.242 62.641 61.300 0.166 0.000 1.397 303 I CB -0.813 37.241 38.000 0.090 0.000 1.072 303 I HN -0.040 nan 8.210 nan 0.000 0.417 304 A N 1.018 123.906 122.820 0.113 0.000 1.930 304 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 304 A C 2.256 179.921 177.584 0.134 0.000 1.175 304 A CA 1.198 53.290 52.037 0.090 0.000 0.627 304 A CB -0.513 18.519 19.000 0.053 0.000 0.815 304 A HN 0.268 nan 8.150 nan 0.000 0.443 305 I N -1.446 119.217 120.570 0.154 0.000 2.113 305 I HA -0.250 3.920 4.170 -0.000 0.000 0.238 305 I C 2.385 178.710 176.117 0.347 0.000 1.070 305 I CA 1.799 63.234 61.300 0.226 0.000 1.332 305 I CB -1.598 36.455 38.000 0.089 0.000 1.044 305 I HN 0.587 nan 8.210 nan 0.000 0.402 306 Y N 2.086 122.509 120.300 0.206 0.000 2.102 306 Y HA -0.331 4.219 4.550 -0.000 0.000 0.280 306 Y C 2.592 178.397 175.900 -0.159 0.000 1.178 306 Y CA 2.091 60.206 58.100 0.025 0.000 1.146 306 Y CB -0.294 38.111 38.460 -0.091 0.000 0.968 306 Y HN 0.294 nan 8.280 nan 0.000 0.504 307 Q N 0.129 119.838 119.800 -0.152 0.000 2.444 307 Q HA 0.033 4.373 4.340 -0.000 0.000 0.206 307 Q C -0.032 175.808 176.000 -0.268 0.000 0.948 307 Q CA 0.556 56.206 55.803 -0.255 0.000 0.946 307 Q CB 0.128 28.836 28.738 -0.050 0.000 1.027 307 Q HN 0.437 nan 8.270 nan 0.000 0.513 308 R N -0.387 119.977 120.500 -0.226 0.000 3.423 308 R HA -0.211 4.129 4.340 -0.000 0.000 0.271 308 R C 0.198 176.447 176.300 -0.085 0.000 1.093 308 R CA 0.636 56.490 56.100 -0.410 0.000 0.730 308 R CB -1.557 28.205 30.300 -0.896 0.000 1.190 308 R HN 0.161 nan 8.270 nan 0.000 0.437 309 K N -0.028 120.412 120.400 0.067 0.000 2.353 309 K HA 0.145 4.465 4.320 -0.000 0.000 0.195 309 K C 0.386 177.060 176.600 0.124 0.000 1.031 309 K CA 0.154 56.482 56.287 0.068 0.000 1.079 309 K CB 0.887 33.402 32.500 0.026 0.000 0.857 309 K HN -0.025 nan 8.250 nan 0.000 0.535 310 V N 2.382 122.441 119.914 0.241 0.000 2.614 310 V HA 0.017 4.136 4.120 -0.000 0.000 0.291 310 V C 0.353 176.518 176.094 0.119 0.000 1.049 310 V CA -0.451 61.952 62.300 0.172 0.000 1.038 310 V CB 1.207 33.169 31.823 0.232 0.000 0.980 310 V HN 0.202 nan 8.190 nan 0.000 0.481 311 E N 3.302 123.464 120.200 -0.064 0.000 2.265 311 E HA 0.372 4.722 4.350 -0.000 0.000 0.272 311 E C 0.271 176.595 176.600 -0.460 0.000 1.067 311 E CA -0.426 55.870 56.400 -0.173 0.000 0.900 311 E CB 0.668 30.264 29.700 -0.174 0.000 1.017 311 E HN 0.867 nan 8.360 nan 0.000 0.431 312 A N 6.092 128.577 122.820 -0.559 0.000 2.483 312 A HA 0.142 4.462 4.320 -0.000 0.000 0.238 312 A C -1.438 175.624 177.584 -0.870 0.000 1.070 312 A CA -0.973 50.392 52.037 -1.120 0.000 0.770 312 A CB 0.130 18.720 19.000 -0.684 0.000 1.008 312 A HN 0.699 nan 8.150 nan 0.000 0.497 313 P HA 0.074 nan 4.420 nan 0.000 0.230 313 P C -0.199 176.779 177.300 -0.537 0.000 1.168 313 P CA 0.829 63.446 63.100 -0.804 0.000 0.793 313 P CB 0.125 31.161 31.700 -1.106 0.000 0.851 314 F N 0.898 120.478 119.950 -0.616 0.000 2.561 314 F HA 0.511 5.038 4.527 -0.000 0.000 0.313 314 F C -1.360 174.312 175.800 -0.214 0.000 1.126 314 F CA -1.606 56.194 58.000 -0.333 0.000 0.918 314 F CB 1.446 40.311 39.000 -0.225 0.000 1.199 314 F HN -0.363 nan 8.300 nan 0.000 0.444 315 I N 7.518 127.466 120.570 -1.036 0.000 2.410 315 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 315 I C -2.318 173.162 176.117 -1.061 0.000 1.009 315 I CA -2.062 58.769 61.300 -0.782 0.000 1.111 315 I CB 1.642 39.399 38.000 -0.406 0.000 1.262 315 I HN 0.405 nan 8.210 nan 0.000 0.443 316 P HA 0.187 nan 4.420 nan 0.000 0.271 316 P C -0.177 177.046 177.300 -0.127 0.000 1.216 316 P CA -0.238 62.634 63.100 -0.380 0.000 0.776 316 P CB 0.479 32.134 31.700 -0.075 0.000 0.881 317 K N 2.734 123.140 120.400 0.010 0.000 2.350 317 K HA 0.327 4.647 4.320 -0.000 0.000 0.279 317 K C -0.689 176.025 176.600 0.189 0.000 1.027 317 K CA -0.180 56.158 56.287 0.084 0.000 0.969 317 K CB -0.099 32.455 32.500 0.089 0.000 0.954 317 K HN 0.676 nan 8.250 nan 0.000 0.474 318 F N 0.999 120.957 119.950 0.012 0.000 2.828 318 F HA 0.513 5.039 4.527 -0.000 0.000 0.355 318 F C 0.246 176.064 175.800 0.031 0.000 1.200 318 F CA -1.017 57.003 58.000 0.033 0.000 1.062 318 F CB 1.088 40.098 39.000 0.018 0.000 1.351 318 F HN 0.546 nan 8.300 nan 0.000 0.504 319 K N 3.830 124.085 120.400 -0.241 0.000 3.006 319 K HA 0.697 5.017 4.320 -0.000 0.000 0.262 319 K C 0.577 176.937 176.600 -0.400 0.000 1.289 319 K CA 0.118 56.269 56.287 -0.227 0.000 1.245 319 K CB -0.682 31.756 32.500 -0.102 0.000 1.614 319 K HN 2.044 nan 8.250 nan 0.000 0.322 320 G N 0.728 109.071 108.800 -0.762 0.000 2.479 320 G HA2 0.023 3.983 3.960 -0.000 0.000 0.686 320 G HA3 0.023 3.983 3.960 -0.000 0.000 0.686 320 G C -3.341 170.956 174.900 -1.004 0.000 1.295 320 G CA -0.520 44.195 45.100 -0.642 0.000 0.922 320 G HN 0.376 nan 8.290 nan 0.000 0.582 321 P HA 0.474 nan 4.420 nan 0.000 0.279 321 P C 1.007 178.096 177.300 -0.350 0.000 1.239 321 P CA 1.549 64.605 63.100 -0.073 0.000 0.789 321 P CB 1.175 32.960 31.700 0.141 0.000 0.933 322 G N 1.754 110.258 108.800 -0.492 0.000 2.179 322 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.260 322 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.260 322 G C 0.057 174.851 174.900 -0.177 0.000 0.977 322 G CA 0.279 45.031 45.100 -0.579 0.000 0.641 322 G HN 0.732 nan 8.290 nan 0.000 0.533 323 D N 0.577 120.902 120.400 -0.125 0.000 2.383 323 D HA 0.474 5.114 4.640 -0.000 0.000 0.252 323 D C 1.452 177.857 176.300 0.174 0.000 1.166 323 D CA 0.870 54.848 54.000 -0.035 0.000 0.879 323 D CB 0.679 41.377 40.800 -0.169 0.000 1.164 323 D HN 0.344 nan 8.370 nan 0.000 0.462 324 T N -0.337 114.335 114.554 0.196 0.000 3.228 324 T HA 0.092 4.442 4.350 -0.000 0.000 0.278 324 T C 1.437 176.367 174.700 0.384 0.000 1.014 324 T CA 0.115 62.430 62.100 0.358 0.000 0.904 324 T CB -0.305 68.682 68.868 0.199 0.000 1.110 324 T HN 0.307 nan 8.240 nan 0.000 0.541 325 S N 1.880 117.736 115.700 0.261 0.000 2.447 325 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 325 S C 1.416 176.136 174.600 0.199 0.000 1.006 325 S CA 0.784 59.102 58.200 0.196 0.000 0.957 325 S CB -0.818 62.458 63.200 0.126 0.000 0.773 325 S HN 0.659 nan 8.310 nan 0.000 0.507 326 N N 0.147 118.990 118.700 0.238 0.000 2.521 326 N HA 0.248 4.988 4.740 -0.000 0.000 0.188 326 N C -0.643 174.830 175.510 -0.062 0.000 1.146 326 N CA 0.278 53.391 53.050 0.104 0.000 0.893 326 N CB -0.022 38.540 38.487 0.126 0.000 0.975 326 N HN 0.375 nan 8.380 nan 0.000 0.451 327 F N 0.573 120.645 119.950 0.204 0.000 2.507 327 F HA 0.300 4.827 4.527 -0.000 0.000 0.327 327 F C 0.682 176.592 175.800 0.183 0.000 1.068 327 F CA -1.313 56.822 58.000 0.225 0.000 0.965 327 F CB 0.854 40.021 39.000 0.278 0.000 1.192 327 F HN -0.148 nan 8.300 nan 0.000 0.476 328 D N 0.870 121.500 120.400 0.383 0.000 2.361 328 D HA 0.063 4.703 4.640 -0.000 0.000 0.239 328 D C -0.648 175.748 176.300 0.160 0.000 1.200 328 D CA 0.149 54.242 54.000 0.155 0.000 0.915 328 D CB 0.544 41.307 40.800 -0.062 0.000 1.170 328 D HN 0.341 nan 8.370 nan 0.000 0.444 329 D N 0.250 120.645 120.400 -0.009 0.000 2.256 329 D HA 0.247 4.887 4.640 -0.000 0.000 0.250 329 D C -0.335 175.859 176.300 -0.177 0.000 1.093 329 D CA 0.180 54.193 54.000 0.022 0.000 0.882 329 D CB 0.513 41.324 40.800 0.018 0.000 1.185 329 D HN 0.238 nan 8.370 nan 0.000 0.437 330 Y N -0.479 119.858 120.300 0.061 0.000 2.602 330 Y HA 0.426 4.976 4.550 -0.000 0.000 0.342 330 Y C 1.025 176.946 175.900 0.035 0.000 1.029 330 Y CA -1.054 57.075 58.100 0.048 0.000 1.080 330 Y CB 0.911 39.399 38.460 0.046 0.000 1.284 330 Y HN 0.327 nan 8.280 nan 0.000 0.485 331 E N 1.063 121.375 120.200 0.186 0.000 2.324 331 E HA 0.168 4.517 4.350 -0.000 0.000 0.271 331 E C -0.709 175.958 176.600 0.111 0.000 1.028 331 E CA -0.614 55.854 56.400 0.113 0.000 0.890 331 E CB 0.161 29.911 29.700 0.084 0.000 1.004 331 E HN 0.425 nan 8.360 nan 0.000 0.431 332 E N 1.944 122.193 120.200 0.082 0.000 2.029 332 E HA 0.382 4.732 4.350 -0.000 0.000 0.276 332 E C 0.357 176.986 176.600 0.048 0.000 1.163 332 E CA 0.204 56.642 56.400 0.063 0.000 0.909 332 E CB 0.174 29.907 29.700 0.054 0.000 1.046 332 E HN 0.786 nan 8.360 nan 0.000 0.406 333 E N 1.852 122.077 120.200 0.042 0.000 2.343 333 E HA 0.441 4.790 4.350 -0.000 0.000 0.269 333 E C 0.293 176.911 176.600 0.031 0.000 1.047 333 E CA -0.253 56.167 56.400 0.032 0.000 0.874 333 E CB 0.195 29.910 29.700 0.025 0.000 1.033 333 E HN 0.592 nan 8.360 nan 0.000 0.409 334 E N 1.360 121.578 120.200 0.030 0.000 2.313 334 E HA 0.502 4.851 4.350 -0.000 0.000 0.276 334 E C 0.059 176.682 176.600 0.038 0.000 1.031 334 E CA -0.555 55.865 56.400 0.034 0.000 0.857 334 E CB 0.302 30.020 29.700 0.031 0.000 1.040 334 E HN 0.593 nan 8.360 nan 0.000 0.408 335 I N 2.727 123.328 120.570 0.052 0.000 2.494 335 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 335 I C 0.931 177.088 176.117 0.067 0.000 1.106 335 I CA 0.216 61.559 61.300 0.071 0.000 1.369 335 I CB 0.456 38.528 38.000 0.120 0.000 1.410 335 I HN 0.519 nan 8.210 nan 0.000 0.523 336 R N 6.125 126.656 120.500 0.052 0.000 2.393 336 R HA 0.682 5.022 4.340 -0.000 0.000 0.310 336 R C -1.047 175.285 176.300 0.053 0.000 0.968 336 R CA -0.463 55.664 56.100 0.045 0.000 0.867 336 R CB 1.534 31.851 30.300 0.028 0.000 1.124 336 R HN 0.448 nan 8.270 nan 0.000 0.450 340 N N 2.904 121.620 118.700 0.027 0.000 2.361 340 N HA 0.257 4.997 4.740 -0.000 0.000 0.302 340 N C -0.645 174.885 175.510 0.033 0.000 1.074 340 N CA -0.399 52.667 53.050 0.028 0.000 0.850 340 N CB 2.240 40.742 38.487 0.024 0.000 1.228 340 N HN 0.151 nan 8.380 nan 0.000 0.491 341 E N 1.671 121.893 120.200 0.037 0.000 2.351 341 E HA -0.025 4.325 4.350 -0.000 0.000 0.266 341 E C -0.719 175.908 176.600 0.045 0.000 1.031 341 E CA -0.064 56.363 56.400 0.045 0.000 0.911 341 E CB 0.377 30.107 29.700 0.050 0.000 0.986 341 E HN 0.105 nan 8.360 nan 0.000 0.446 342 K N 3.242 123.670 120.400 0.047 0.000 2.185 342 K HA 0.230 4.550 4.320 -0.000 0.000 0.269 342 K C -0.244 176.413 176.600 0.095 0.000 0.987 342 K CA -0.702 55.617 56.287 0.054 0.000 0.865 342 K CB 1.106 33.628 32.500 0.037 0.000 1.090 342 K HN 0.726 nan 8.250 nan 0.000 0.450 343 C N 1.931 121.294 119.300 0.105 0.000 4.454 343 C HA -0.122 4.338 4.460 -0.000 0.000 0.301 343 C C 1.879 176.974 174.990 0.176 0.000 1.366 343 C CA 0.524 59.635 59.018 0.155 0.000 2.016 343 C CB -2.380 25.550 27.740 0.317 0.000 1.253 343 C HN 1.036 nan 8.230 nan 0.000 0.770 344 G N 0.757 109.620 108.800 0.105 0.000 2.433 344 G HA2 0.031 3.991 3.960 -0.000 0.000 0.216 344 G HA3 0.031 3.991 3.960 -0.000 0.000 0.216 344 G C 1.555 176.496 174.900 0.069 0.000 1.186 344 G CA 1.941 47.101 45.100 0.099 0.000 0.779 344 G HN 1.055 nan 8.290 nan 0.000 0.543 345 K N 0.516 120.926 120.400 0.017 0.000 2.211 345 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 345 K C 2.203 178.748 176.600 -0.091 0.000 1.050 345 K CA 1.954 58.227 56.287 -0.022 0.000 0.945 345 K CB -0.482 32.000 32.500 -0.030 0.000 0.732 345 K HN 0.469 nan 8.250 nan 0.000 0.451 346 E N -0.833 119.252 120.200 -0.191 0.000 2.107 346 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 346 E C 0.771 176.987 176.600 -0.639 0.000 0.982 346 E CA 1.158 57.260 56.400 -0.497 0.000 0.809 346 E CB -0.028 29.208 29.700 -0.774 0.000 0.756 346 E HN 0.702 nan 8.360 nan 0.000 0.459 347 F N -0.632 119.335 119.950 0.028 0.000 2.708 347 F HA 0.209 4.736 4.527 -0.000 0.000 0.300 347 F C 1.802 177.663 175.800 0.103 0.000 1.118 347 F CA -0.257 57.780 58.000 0.062 0.000 1.307 347 F CB 0.408 39.403 39.000 -0.007 0.000 0.986 347 F HN -0.094 nan 8.300 nan 0.000 0.522 348 T N 0.784 115.430 114.554 0.153 0.000 2.699 348 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 348 T C 1.960 176.743 174.700 0.138 0.000 1.036 348 T CA 2.379 64.554 62.100 0.125 0.000 1.147 348 T CB -0.122 68.780 68.868 0.056 0.000 0.862 348 T HN 0.640 nan 8.240 nan 0.000 0.446 349 E N -0.954 119.322 120.200 0.127 0.000 2.482 349 E HA 0.057 4.407 4.350 -0.000 0.000 0.196 349 E C 0.821 177.501 176.600 0.132 0.000 1.047 349 E CA -0.229 56.224 56.400 0.088 0.000 0.869 349 E CB -0.293 29.425 29.700 0.029 0.000 0.836 349 E HN 0.542 nan 8.360 nan 0.000 0.520 350 F N 0.000 120.015 119.950 0.109 0.000 2.286 350 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 350 F CA 0.000 58.065 58.000 0.108 0.000 1.383 350 F CB 0.000 39.086 39.000 0.143 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574