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 2x06_1_G DATA FIRST_RESID 2 DATA SEQUENCE ILKPENEKKL IIDVLKKFGV PEEDAKITAD VFVDADLKGF TSHGIGRFPQ DATA SEQUENCE YITALKLGNI NPKPDIKIVK ESPATAVIDG DLGLGQVVGK KAXELAIKKA DATA SEQUENCE KNVGVGVVAT RNANHFGIAG YYSELAXNQD XIGITITNTE PAXAPFGGKE DATA SEQUENCE KILGTNPIAI AFKGNKYKFS LDXATASIAR GKILEALRKK IKIPEGCAVD DATA SEQUENCE KDGKPTTDPA KALEGCILPF GGPKGYGLAL AIEXLSAIGG AEVGTKVKGT DATA SEQUENCE ANPEERCTKG DLFIAINPEF FXGKEEFKRK VDELLDEIKN SEPAEGFEIL DATA SEQUENCE IPGEIEERNK XKRKDGFEID KNLYNQLKEI CNELGLNIED YIE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.013 176.117 -0.173 0.000 1.063 2 I CA 0.000 61.235 61.300 -0.108 0.000 1.566 2 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 3 L N 6.760 127.756 121.223 -0.378 0.000 2.296 3 L HA 0.535 4.875 4.340 0.000 0.000 0.286 3 L C -0.338 176.157 176.870 -0.625 0.000 1.023 3 L CA -0.117 54.442 54.840 -0.468 0.000 0.812 3 L CB 1.113 42.828 42.059 -0.573 0.000 1.223 3 L HN 0.443 nan 8.230 nan 0.000 0.421 4 K N 6.584 126.805 120.400 -0.297 0.000 2.172 4 K HA 0.352 4.672 4.320 0.000 0.000 0.276 4 K C -1.814 174.736 176.600 -0.083 0.000 1.013 4 K CA -1.566 54.619 56.287 -0.171 0.000 0.913 4 K CB 1.163 33.622 32.500 -0.068 0.000 1.055 4 K HN 0.380 nan 8.250 nan 0.000 0.461 5 P HA -0.251 nan 4.420 nan 0.000 0.217 5 P C 0.448 177.789 177.300 0.069 0.000 1.158 5 P CA 1.565 64.748 63.100 0.138 0.000 0.887 5 P CB 0.317 32.102 31.700 0.141 0.000 0.792 6 E N -1.179 119.046 120.200 0.042 0.000 2.072 6 E HA -0.131 4.219 4.350 0.000 0.000 0.191 6 E C 1.831 178.453 176.600 0.038 0.000 0.985 6 E CA 1.042 57.463 56.400 0.036 0.000 0.801 6 E CB -0.801 28.917 29.700 0.030 0.000 0.750 6 E HN 0.289 nan 8.360 nan 0.000 0.452 7 N N 0.521 119.243 118.700 0.036 0.000 2.331 7 N HA -0.142 4.598 4.740 0.000 0.000 0.180 7 N C 1.646 177.176 175.510 0.033 0.000 1.019 7 N CA 0.717 53.817 53.050 0.083 0.000 0.881 7 N CB -0.057 38.481 38.487 0.085 0.000 0.972 7 N HN 0.324 nan 8.380 nan 0.000 0.435 8 E N 1.520 121.704 120.200 -0.025 0.000 2.077 8 E HA -0.190 4.160 4.350 0.000 0.000 0.193 8 E C 1.862 178.378 176.600 -0.141 0.000 0.989 8 E CA 1.041 57.387 56.400 -0.090 0.000 0.800 8 E CB 0.126 29.831 29.700 0.007 0.000 0.746 8 E HN 0.202 nan 8.360 nan 0.000 0.452 9 K N 0.783 121.148 120.400 -0.059 0.000 1.991 9 K HA -0.205 4.115 4.320 0.000 0.000 0.212 9 K C 2.150 178.701 176.600 -0.081 0.000 1.049 9 K CA 1.904 58.152 56.287 -0.065 0.000 0.932 9 K CB 0.032 32.530 32.500 -0.004 0.000 0.717 9 K HN -0.054 nan 8.250 nan 0.000 0.441 10 K N 0.365 120.758 120.400 -0.013 0.000 2.044 10 K HA -0.201 4.119 4.320 0.000 0.000 0.210 10 K C 2.088 178.636 176.600 -0.087 0.000 1.049 10 K CA 1.614 57.929 56.287 0.047 0.000 0.927 10 K CB -0.343 32.278 32.500 0.201 0.000 0.713 10 K HN 0.117 nan 8.250 nan 0.000 0.443 11 L N 1.567 122.582 121.223 -0.347 0.000 2.012 11 L HA -0.169 4.171 4.340 0.000 0.000 0.210 11 L C 1.878 178.451 176.870 -0.495 0.000 1.073 11 L CA 1.661 55.982 54.840 -0.865 0.000 0.748 11 L CB -0.361 41.181 42.059 -0.862 0.000 0.891 11 L HN 0.193 nan 8.230 nan 0.000 0.431 12 I N -0.991 119.285 120.570 -0.490 0.000 2.252 12 I HA -0.309 3.861 4.170 0.000 0.000 0.245 12 I C 2.431 178.425 176.117 -0.206 0.000 1.102 12 I CA 1.443 62.384 61.300 -0.598 0.000 1.385 12 I CB -0.271 37.231 38.000 -0.831 0.000 1.064 12 I HN 0.241 nan 8.210 nan 0.000 0.414 13 I N 0.799 121.289 120.570 -0.133 0.000 2.127 13 I HA -0.320 3.850 4.170 0.000 0.000 0.241 13 I C 2.143 178.277 176.117 0.027 0.000 1.075 13 I CA 1.491 62.779 61.300 -0.020 0.000 1.334 13 I CB -0.567 37.433 38.000 -0.001 0.000 1.040 13 I HN 0.227 nan 8.210 nan 0.000 0.405 14 D N 0.604 121.012 120.400 0.014 0.000 2.123 14 D HA -0.146 4.494 4.640 0.000 0.000 0.196 14 D C 2.361 178.706 176.300 0.075 0.000 0.992 14 D CA 1.184 55.218 54.000 0.058 0.000 0.833 14 D CB -0.493 40.374 40.800 0.112 0.000 0.954 14 D HN 0.150 nan 8.370 nan 0.000 0.455 15 V N 1.020 120.988 119.914 0.090 0.000 2.261 15 V HA -0.214 3.906 4.120 0.000 0.000 0.246 15 V C 2.680 178.967 176.094 0.320 0.000 1.047 15 V CA 1.207 63.633 62.300 0.209 0.000 1.015 15 V CB -0.526 31.498 31.823 0.335 0.000 0.642 15 V HN 0.190 nan 8.190 nan 0.000 0.446 16 L N -0.501 120.911 121.223 0.316 0.000 2.046 16 L HA -0.215 4.125 4.340 0.000 0.000 0.208 16 L C 2.611 179.625 176.870 0.240 0.000 1.077 16 L CA 1.733 56.761 54.840 0.313 0.000 0.747 16 L CB -0.689 41.516 42.059 0.243 0.000 0.896 16 L HN 0.300 nan 8.230 nan 0.000 0.432 17 K N -0.042 120.449 120.400 0.151 0.000 2.103 17 K HA -0.223 4.098 4.320 0.000 0.000 0.207 17 K C 2.145 178.791 176.600 0.076 0.000 1.048 17 K CA 1.126 57.473 56.287 0.101 0.000 0.930 17 K CB -0.106 32.435 32.500 0.069 0.000 0.716 17 K HN -0.013 nan 8.250 nan 0.000 0.444 18 K N 0.450 120.882 120.400 0.053 0.000 2.152 18 K HA -0.084 4.236 4.320 0.000 0.000 0.206 18 K C 1.226 177.715 176.600 -0.185 0.000 1.048 18 K CA 1.311 57.545 56.287 -0.089 0.000 0.933 18 K CB -0.125 32.274 32.500 -0.168 0.000 0.721 18 K HN 0.060 nan 8.250 nan 0.000 0.447 19 F N -0.993 118.975 119.950 0.031 0.000 2.732 19 F HA 0.199 4.726 4.527 0.000 0.000 0.303 19 F C 1.354 177.171 175.800 0.028 0.000 1.110 19 F CA 0.508 58.523 58.000 0.024 0.000 1.355 19 F CB 0.638 39.652 39.000 0.023 0.000 1.081 19 F HN 0.199 nan 8.300 nan 0.000 0.565 20 G N 0.076 108.965 108.800 0.148 0.000 2.175 20 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 20 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 20 G C 0.097 175.064 174.900 0.111 0.000 0.982 20 G CA -0.034 45.129 45.100 0.106 0.000 0.641 20 G HN 0.081 nan 8.290 nan 0.000 0.527 21 V N 2.121 122.120 119.914 0.141 0.000 2.585 21 V HA 0.344 4.464 4.120 0.000 0.000 0.296 21 V C -1.272 174.878 176.094 0.093 0.000 1.035 21 V CA -0.782 61.591 62.300 0.121 0.000 1.084 21 V CB 0.958 32.869 31.823 0.147 0.000 0.953 21 V HN 0.188 nan 8.190 nan 0.000 0.483 22 P HA 0.142 nan 4.420 nan 0.000 0.275 22 P C 0.822 178.160 177.300 0.062 0.000 1.227 22 P CA -0.238 62.899 63.100 0.061 0.000 0.781 22 P CB 0.725 32.456 31.700 0.053 0.000 0.906 23 E N 1.698 121.930 120.200 0.054 0.000 2.114 23 E HA -0.322 4.028 4.350 0.000 0.000 0.199 23 E C 1.329 177.959 176.600 0.050 0.000 1.008 23 E CA 1.433 57.863 56.400 0.051 0.000 0.810 23 E CB 0.048 29.773 29.700 0.042 0.000 0.739 23 E HN 0.350 nan 8.360 nan 0.000 0.456 24 E N 0.708 120.936 120.200 0.047 0.000 2.153 24 E HA -0.159 4.191 4.350 0.000 0.000 0.194 24 E C 1.414 178.046 176.600 0.054 0.000 0.988 24 E CA 1.327 57.754 56.400 0.045 0.000 0.811 24 E CB -0.114 29.609 29.700 0.040 0.000 0.746 24 E HN 0.317 nan 8.360 nan 0.000 0.466 25 D N -0.667 119.770 120.400 0.062 0.000 2.194 25 D HA -0.020 4.620 4.640 0.000 0.000 0.204 25 D C 1.659 178.012 176.300 0.088 0.000 0.964 25 D CA 1.201 55.245 54.000 0.075 0.000 0.846 25 D CB -0.278 40.569 40.800 0.079 0.000 0.962 25 D HN 0.235 nan 8.370 nan 0.000 0.490 26 A N 1.069 123.940 122.820 0.085 0.000 1.898 26 A HA -0.188 4.132 4.320 0.000 0.000 0.216 26 A C 2.057 179.676 177.584 0.059 0.000 1.181 26 A CA 1.311 53.399 52.037 0.086 0.000 0.620 26 A CB -0.339 18.708 19.000 0.079 0.000 0.819 26 A HN 0.102 nan 8.150 nan 0.000 0.442 27 K N -0.370 120.060 120.400 0.049 0.000 2.097 27 K HA -0.066 4.254 4.320 0.000 0.000 0.206 27 K C 1.734 178.359 176.600 0.040 0.000 1.049 27 K CA 1.545 57.855 56.287 0.038 0.000 0.933 27 K CB -0.357 32.166 32.500 0.039 0.000 0.717 27 K HN 0.588 nan 8.250 nan 0.000 0.442 28 I N 0.436 121.035 120.570 0.047 0.000 2.252 28 I HA -0.249 3.921 4.170 0.000 0.000 0.245 28 I C 2.117 178.233 176.117 -0.002 0.000 1.102 28 I CA 1.205 62.523 61.300 0.031 0.000 1.385 28 I CB -0.575 37.454 38.000 0.048 0.000 1.064 28 I HN 0.136 nan 8.210 nan 0.000 0.414 29 T N 0.954 115.551 114.554 0.070 0.000 2.737 29 T HA -0.105 4.245 4.350 0.000 0.000 0.265 29 T C 2.147 176.967 174.700 0.200 0.000 1.038 29 T CA 1.417 63.611 62.100 0.158 0.000 1.144 29 T CB -0.336 68.688 68.868 0.260 0.000 0.866 29 T HN 0.462 nan 8.240 nan 0.000 0.434 30 A N 1.909 124.781 122.820 0.087 0.000 1.948 30 A HA -0.204 4.116 4.320 0.000 0.000 0.220 30 A C 2.138 179.759 177.584 0.062 0.000 1.177 30 A CA 1.873 53.923 52.037 0.021 0.000 0.636 30 A CB -0.707 18.261 19.000 -0.053 0.000 0.815 30 A HN 0.335 nan 8.150 nan 0.000 0.449 31 D N -0.422 119.990 120.400 0.020 0.000 2.144 31 D HA -0.091 4.549 4.640 0.000 0.000 0.199 31 D C 2.079 178.337 176.300 -0.069 0.000 0.984 31 D CA 1.459 55.465 54.000 0.010 0.000 0.834 31 D CB -0.215 40.614 40.800 0.048 0.000 0.955 31 D HN 0.245 nan 8.370 nan 0.000 0.465 32 V N 0.364 120.112 119.914 -0.276 0.000 2.427 32 V HA -0.198 3.922 4.120 0.000 0.000 0.248 32 V C 2.154 178.134 176.094 -0.190 0.000 1.051 32 V CA 1.103 63.136 62.300 -0.446 0.000 1.048 32 V CB -0.646 30.794 31.823 -0.637 0.000 0.666 32 V HN 0.076 nan 8.190 nan 0.000 0.456 33 F N 0.137 120.016 119.950 -0.118 0.000 2.102 33 F HA -0.160 4.367 4.527 0.000 0.000 0.298 33 F C 2.370 178.145 175.800 -0.041 0.000 1.105 33 F CA 1.866 59.821 58.000 -0.074 0.000 1.239 33 F CB -0.556 38.353 39.000 -0.151 0.000 0.991 33 F HN -0.080 nan 8.300 nan 0.000 0.474 34 V N -0.301 119.705 119.914 0.154 0.000 2.427 34 V HA -0.290 3.830 4.120 0.000 0.000 0.248 34 V C 1.940 178.068 176.094 0.055 0.000 1.051 34 V CA 2.091 64.460 62.300 0.114 0.000 1.048 34 V CB -0.557 31.331 31.823 0.107 0.000 0.666 34 V HN 0.268 nan 8.190 nan 0.000 0.456 35 D N 0.425 120.856 120.400 0.053 0.000 2.104 35 D HA -0.166 4.474 4.640 0.000 0.000 0.194 35 D C 2.184 178.512 176.300 0.046 0.000 0.994 35 D CA 1.679 55.714 54.000 0.058 0.000 0.830 35 D CB -0.203 40.670 40.800 0.122 0.000 0.959 35 D HN 0.351 nan 8.370 nan 0.000 0.452 36 A N 0.494 123.345 122.820 0.051 0.000 1.892 36 A HA -0.228 4.092 4.320 0.000 0.000 0.218 36 A C 2.029 179.621 177.584 0.013 0.000 1.188 36 A CA 2.108 54.213 52.037 0.112 0.000 0.631 36 A CB -0.716 18.343 19.000 0.099 0.000 0.822 36 A HN 0.263 nan 8.150 nan 0.000 0.447 37 D N -0.345 119.991 120.400 -0.106 0.000 2.149 37 D HA -0.051 4.589 4.640 0.000 0.000 0.201 37 D C 1.981 177.945 176.300 -0.560 0.000 0.972 37 D CA 1.025 54.771 54.000 -0.424 0.000 0.835 37 D CB -0.147 40.262 40.800 -0.651 0.000 0.966 37 D HN 0.465 nan 8.370 nan 0.000 0.476 38 L N 0.603 121.638 121.223 -0.313 0.000 2.156 38 L HA -0.083 4.257 4.340 0.000 0.000 0.208 38 L C 2.267 179.021 176.870 -0.193 0.000 1.095 38 L CA 0.897 55.610 54.840 -0.212 0.000 0.770 38 L CB -0.129 41.892 42.059 -0.063 0.000 0.914 38 L HN -0.130 nan 8.230 nan 0.000 0.439 39 K N -0.112 120.175 120.400 -0.189 0.000 2.365 39 K HA 0.043 4.363 4.320 0.000 0.000 0.199 39 K C 1.328 177.645 176.600 -0.472 0.000 1.045 39 K CA 0.707 56.825 56.287 -0.282 0.000 0.962 39 K CB 0.095 32.465 32.500 -0.217 0.000 0.759 39 K HN 0.430 nan 8.250 nan 0.000 0.469 40 G N 0.942 109.516 108.800 -0.376 0.000 2.176 40 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 40 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 40 G C 0.115 174.848 174.900 -0.278 0.000 0.986 40 G CA -0.456 44.441 45.100 -0.337 0.000 0.643 40 G HN 0.277 nan 8.290 nan 0.000 0.522 41 F N 3.015 122.944 119.950 -0.035 0.000 2.662 41 F HA 0.249 4.776 4.527 0.000 0.000 0.365 41 F C 2.278 178.105 175.800 0.045 0.000 1.222 41 F CA 0.500 58.522 58.000 0.035 0.000 1.315 41 F CB 0.079 39.120 39.000 0.069 0.000 1.711 41 F HN 0.193 nan 8.300 nan 0.000 0.651 42 T N -3.967 110.665 114.554 0.130 0.000 2.929 42 T HA -0.193 4.157 4.350 0.000 0.000 0.271 42 T C 2.000 176.753 174.700 0.089 0.000 1.085 42 T CA 1.370 63.516 62.100 0.076 0.000 1.125 42 T CB -0.231 68.660 68.868 0.038 0.000 0.874 42 T HN 0.345 nan 8.240 nan 0.000 0.494 43 S N 0.694 116.439 115.700 0.074 0.000 2.507 43 S HA -0.040 4.430 4.470 0.000 0.000 0.235 43 S C 1.230 175.689 174.600 -0.235 0.000 0.988 43 S CA 0.477 58.624 58.200 -0.089 0.000 0.944 43 S CB -0.349 62.750 63.200 -0.169 0.000 0.762 43 S HN 0.710 nan 8.310 nan 0.000 0.526 44 H N -0.565 118.575 119.070 0.117 0.000 2.893 44 H HA 0.311 4.867 4.556 0.000 0.000 0.270 44 H C 1.288 176.641 175.328 0.041 0.000 1.095 44 H CA 0.084 56.198 56.048 0.109 0.000 1.186 44 H CB 0.272 30.101 29.762 0.112 0.000 1.562 44 H HN 0.343 nan 8.280 nan 0.000 0.536 45 G N 0.572 109.483 108.800 0.185 0.000 2.531 45 G HA2 0.147 4.107 3.960 0.000 0.000 0.253 45 G HA3 0.147 4.107 3.960 0.000 0.000 0.253 45 G C 1.040 176.183 174.900 0.406 0.000 1.439 45 G CA -0.557 44.677 45.100 0.223 0.000 1.056 45 G HN 0.263 nan 8.290 nan 0.000 0.555 46 I N 0.660 121.439 120.570 0.347 0.000 2.850 46 I HA -0.072 4.098 4.170 0.000 0.000 0.266 46 I C 2.419 178.661 176.117 0.208 0.000 1.257 46 I CA 1.093 62.523 61.300 0.217 0.000 1.465 46 I CB -0.270 37.788 38.000 0.097 0.000 1.091 46 I HN 0.486 nan 8.210 nan 0.000 0.467 47 G N 0.279 109.200 108.800 0.202 0.000 2.450 47 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 47 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 47 G C 1.781 176.770 174.900 0.149 0.000 1.130 47 G CA 0.325 45.514 45.100 0.148 0.000 0.760 47 G HN 0.359 nan 8.290 nan 0.000 0.557 48 R N -1.242 119.386 120.500 0.213 0.000 2.300 48 R HA 0.202 4.542 4.340 0.000 0.000 0.199 48 R C 1.821 178.264 176.300 0.238 0.000 0.920 48 R CA -0.374 55.849 56.100 0.205 0.000 1.046 48 R CB -0.186 30.238 30.300 0.208 0.000 0.984 48 R HN 0.336 nan 8.270 nan 0.000 0.493 49 F N 2.334 122.279 119.950 -0.008 0.000 2.126 49 F HA -0.051 4.477 4.527 0.000 0.000 0.299 49 F C -1.091 174.672 175.800 -0.062 0.000 1.096 49 F CA 0.742 58.608 58.000 -0.223 0.000 1.255 49 F CB -0.783 37.974 39.000 -0.405 0.000 0.997 49 F HN -0.037 nan 8.300 nan 0.000 0.479 50 P HA -0.197 nan 4.420 nan 0.000 0.218 50 P C 1.320 178.564 177.300 -0.094 0.000 1.148 50 P CA 1.876 64.902 63.100 -0.123 0.000 0.822 50 P CB -0.155 31.529 31.700 -0.027 0.000 0.784 51 Q N -2.394 117.414 119.800 0.014 0.000 2.172 51 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 51 Q C 1.777 177.814 176.000 0.062 0.000 0.964 51 Q CA 1.051 56.879 55.803 0.042 0.000 0.855 51 Q CB -0.510 28.276 28.738 0.079 0.000 0.918 51 Q HN 0.310 nan 8.270 nan 0.000 0.444 52 Y N 0.483 120.692 120.300 -0.151 0.000 2.274 52 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 52 Y C 2.022 177.697 175.900 -0.376 0.000 1.145 52 Y CA 0.483 58.470 58.100 -0.188 0.000 1.203 52 Y CB -0.141 38.253 38.460 -0.110 0.000 0.984 52 Y HN 0.146 nan 8.280 nan 0.000 0.533 53 I N -0.914 119.457 120.570 -0.331 0.000 2.252 53 I HA -0.229 3.941 4.170 0.000 0.000 0.245 53 I C 2.191 178.127 176.117 -0.301 0.000 1.102 53 I CA 1.423 62.458 61.300 -0.442 0.000 1.385 53 I CB -1.770 36.019 38.000 -0.352 0.000 1.064 53 I HN 0.139 nan 8.210 nan 0.000 0.414 54 T N 1.492 115.942 114.554 -0.175 0.000 2.746 54 T HA -0.103 4.247 4.350 0.000 0.000 0.267 54 T C 2.085 176.709 174.700 -0.127 0.000 1.039 54 T CA 1.616 63.648 62.100 -0.114 0.000 1.142 54 T CB -0.277 68.548 68.868 -0.071 0.000 0.866 54 T HN 0.441 nan 8.240 nan 0.000 0.444 55 A N 1.195 123.928 122.820 -0.145 0.000 1.877 55 A HA 0.007 4.327 4.320 0.000 0.000 0.216 55 A C 2.315 179.794 177.584 -0.175 0.000 1.186 55 A CA 1.236 53.183 52.037 -0.149 0.000 0.620 55 A CB -0.935 17.959 19.000 -0.177 0.000 0.822 55 A HN 0.457 nan 8.150 nan 0.000 0.443 56 L N -0.808 120.254 121.223 -0.270 0.000 2.012 56 L HA -0.248 4.092 4.340 0.000 0.000 0.210 56 L C 2.622 179.362 176.870 -0.216 0.000 1.073 56 L CA 1.983 56.629 54.840 -0.324 0.000 0.748 56 L CB -0.380 41.259 42.059 -0.699 0.000 0.891 56 L HN 0.347 nan 8.230 nan 0.000 0.431 57 K N -0.191 120.087 120.400 -0.204 0.000 2.097 57 K HA -0.108 4.212 4.320 0.000 0.000 0.205 57 K C 1.927 178.519 176.600 -0.014 0.000 1.050 57 K CA 1.066 57.338 56.287 -0.025 0.000 0.938 57 K CB -0.068 32.440 32.500 0.014 0.000 0.718 57 K HN 0.248 nan 8.250 nan 0.000 0.442 58 L N -0.813 120.382 121.223 -0.047 0.000 2.492 58 L HA 0.079 4.419 4.340 0.000 0.000 0.223 58 L C 1.179 178.032 176.870 -0.029 0.000 1.132 58 L CA 0.517 55.338 54.840 -0.032 0.000 0.850 58 L CB 0.047 42.082 42.059 -0.041 0.000 0.966 58 L HN 0.479 nan 8.230 nan 0.000 0.454 59 G N -0.229 108.547 108.800 -0.040 0.000 2.157 59 G HA2 -0.268 3.692 3.960 0.000 0.000 0.239 59 G HA3 -0.268 3.692 3.960 0.000 0.000 0.239 59 G C 0.662 175.537 174.900 -0.042 0.000 0.982 59 G CA 0.289 45.371 45.100 -0.030 0.000 0.650 59 G HN 0.325 nan 8.290 nan 0.000 0.527 60 N N -0.012 118.651 118.700 -0.062 0.000 2.467 60 N HA 0.177 4.917 4.740 0.000 0.000 0.184 60 N C 0.708 176.167 175.510 -0.085 0.000 1.106 60 N CA 0.684 53.694 53.050 -0.068 0.000 0.892 60 N CB 0.261 38.704 38.487 -0.074 0.000 0.969 60 N HN 0.578 nan 8.380 nan 0.000 0.454 61 I N 0.684 121.197 120.570 -0.096 0.000 2.465 61 I HA 0.152 4.322 4.170 0.000 0.000 0.291 61 I C -0.285 175.802 176.117 -0.050 0.000 1.014 61 I CA -0.906 60.340 61.300 -0.090 0.000 1.093 61 I CB 1.833 39.751 38.000 -0.136 0.000 1.267 61 I HN -0.207 nan 8.210 nan 0.000 0.431 62 N N 8.671 127.358 118.700 -0.022 0.000 2.439 62 N HA 0.283 5.023 4.740 0.000 0.000 0.249 62 N C -1.746 173.778 175.510 0.023 0.000 1.003 62 N CA -2.320 50.732 53.050 0.003 0.000 0.942 62 N CB 1.505 39.996 38.487 0.006 0.000 1.115 62 N HN 0.289 nan 8.380 nan 0.000 0.505 63 P HA -0.051 nan 4.420 nan 0.000 0.226 63 P C -0.419 176.919 177.300 0.065 0.000 1.153 63 P CA 1.042 64.183 63.100 0.069 0.000 0.777 63 P CB 0.429 32.192 31.700 0.105 0.000 0.794 64 K N 0.438 120.869 120.400 0.050 0.000 2.954 64 K HA 0.285 4.605 4.320 0.000 0.000 0.171 64 K C -2.522 174.098 176.600 0.034 0.000 1.079 64 K CA -1.705 54.608 56.287 0.044 0.000 0.908 64 K CB 1.059 33.584 32.500 0.042 0.000 1.142 64 K HN 0.110 nan 8.250 nan 0.000 0.613 65 P HA 0.026 nan 4.420 nan 0.000 0.275 65 P C -0.709 176.605 177.300 0.023 0.000 1.228 65 P CA -0.193 62.922 63.100 0.025 0.000 0.786 65 P CB 0.854 32.570 31.700 0.027 0.000 0.927 66 D N 2.620 123.031 120.400 0.018 0.000 2.500 66 D HA 0.210 4.850 4.640 0.000 0.000 0.219 66 D C -0.102 176.207 176.300 0.015 0.000 1.137 66 D CA -0.400 53.610 54.000 0.016 0.000 0.946 66 D CB -0.772 40.036 40.800 0.014 0.000 1.022 66 D HN 0.208 nan 8.370 nan 0.000 0.518 67 I N 3.311 123.891 120.570 0.016 0.000 2.436 67 I HA 0.115 4.285 4.170 0.000 0.000 0.289 67 I C 0.736 176.860 176.117 0.011 0.000 1.083 67 I CA -0.041 61.268 61.300 0.014 0.000 1.372 67 I CB 0.487 38.496 38.000 0.016 0.000 1.408 67 I HN -0.023 nan 8.210 nan 0.000 0.516 68 K N 7.125 127.532 120.400 0.011 0.000 2.323 68 K HA 0.528 4.848 4.320 0.000 0.000 0.259 68 K C -0.654 175.951 176.600 0.009 0.000 0.947 68 K CA -0.738 55.555 56.287 0.009 0.000 0.819 68 K CB 2.387 34.892 32.500 0.009 0.000 1.109 68 K HN 0.489 nan 8.250 nan 0.000 0.429 69 I N 4.172 124.746 120.570 0.007 0.000 2.471 69 I HA -0.093 4.077 4.170 0.000 0.000 0.294 69 I C 1.542 177.663 176.117 0.007 0.000 1.123 69 I CA -0.083 61.222 61.300 0.007 0.000 1.336 69 I CB 0.431 38.434 38.000 0.005 0.000 1.430 69 I HN 0.521 nan 8.210 nan 0.000 0.533 70 V N 2.728 122.647 119.914 0.009 0.000 3.052 70 V HA 0.179 4.299 4.120 0.000 0.000 0.254 70 V C 0.734 176.832 176.094 0.006 0.000 1.100 70 V CA 0.729 63.034 62.300 0.007 0.000 1.112 70 V CB -0.652 31.176 31.823 0.008 0.000 0.738 70 V HN 0.612 nan 8.190 nan 0.000 0.469 71 K N 0.338 120.743 120.400 0.007 0.000 2.498 71 K HA 0.716 5.036 4.320 0.000 0.000 0.254 71 K C -1.166 175.438 176.600 0.006 0.000 0.933 71 K CA -0.385 55.905 56.287 0.006 0.000 0.806 71 K CB 2.955 35.459 32.500 0.006 0.000 1.301 71 K HN 0.298 nan 8.250 nan 0.000 0.432 72 E N 1.415 121.617 120.200 0.004 0.000 2.335 72 E HA 0.265 4.615 4.350 0.000 0.000 0.280 72 E C -1.454 175.145 176.600 -0.000 0.000 0.918 72 E CA -0.317 56.084 56.400 0.002 0.000 0.765 72 E CB 2.071 31.772 29.700 0.002 0.000 1.218 72 E HN 0.714 nan 8.360 nan 0.000 0.425 73 S N 1.980 117.679 115.700 -0.003 0.000 2.874 73 S HA 0.595 5.065 4.470 0.000 0.000 0.318 73 S C -2.224 172.370 174.600 -0.010 0.000 1.109 73 S CA -0.999 57.198 58.200 -0.006 0.000 0.878 73 S CB 1.511 64.707 63.200 -0.007 0.000 1.307 73 S HN 0.304 nan 8.310 nan 0.000 0.592 74 P HA 0.328 nan 4.420 nan 0.000 0.229 74 P C 0.625 177.904 177.300 -0.035 0.000 1.160 74 P CA 0.961 64.048 63.100 -0.022 0.000 0.777 74 P CB 0.033 31.720 31.700 -0.023 0.000 0.814 75 A N -1.548 121.253 122.820 -0.032 0.000 2.358 75 A HA 0.292 4.612 4.320 0.000 0.000 0.223 75 A C 0.902 178.475 177.584 -0.019 0.000 1.218 75 A CA 0.660 52.674 52.037 -0.038 0.000 0.942 75 A CB -0.177 18.796 19.000 -0.044 0.000 1.005 75 A HN 0.262 nan 8.150 nan 0.000 0.514 76 T N -3.349 111.199 114.554 -0.009 0.000 2.916 76 T HA 0.816 5.166 4.350 0.000 0.000 0.292 76 T C -0.615 174.089 174.700 0.007 0.000 1.064 76 T CA -0.229 61.872 62.100 0.002 0.000 1.011 76 T CB 1.831 70.701 68.868 0.003 0.000 1.152 76 T HN 1.445 nan 8.240 nan 0.000 0.510 77 A N 0.620 123.450 122.820 0.016 0.000 2.594 77 A HA 0.660 4.980 4.320 0.000 0.000 0.296 77 A C -1.517 176.083 177.584 0.028 0.000 1.056 77 A CA -0.783 51.264 52.037 0.017 0.000 0.693 77 A CB 1.453 20.461 19.000 0.014 0.000 1.278 77 A HN 1.013 nan 8.150 nan 0.000 0.408 78 V N 2.546 122.473 119.914 0.023 0.000 2.448 78 V HA 0.513 4.633 4.120 0.000 0.000 0.295 78 V C -0.382 175.728 176.094 0.026 0.000 1.025 78 V CA -0.222 62.095 62.300 0.028 0.000 0.859 78 V CB 1.391 33.226 31.823 0.020 0.000 0.988 78 V HN 0.709 nan 8.190 nan 0.000 0.431 79 I N 3.897 124.488 120.570 0.035 0.000 2.441 79 I HA 0.430 4.600 4.170 0.000 0.000 0.295 79 I C -0.444 175.690 176.117 0.028 0.000 0.994 79 I CA -0.337 60.979 61.300 0.027 0.000 1.144 79 I CB 1.871 39.885 38.000 0.024 0.000 1.314 79 I HN 0.562 nan 8.210 nan 0.000 0.445 80 D N 4.402 124.813 120.400 0.019 0.000 2.344 80 D HA 0.235 4.875 4.640 0.000 0.000 0.239 80 D C 0.708 177.018 176.300 0.016 0.000 1.064 80 D CA -0.361 53.649 54.000 0.017 0.000 0.829 80 D CB 2.256 43.063 40.800 0.011 0.000 1.129 80 D HN 0.752 nan 8.370 nan 0.000 0.506 81 G N 2.515 111.325 108.800 0.017 0.000 2.813 81 G HA2 -0.136 3.824 3.960 0.000 0.000 0.209 81 G HA3 -0.136 3.824 3.960 0.000 0.000 0.209 81 G C 0.778 175.686 174.900 0.013 0.000 1.150 81 G CA 0.089 45.200 45.100 0.018 0.000 0.785 81 G HN 0.699 nan 8.290 nan 0.000 0.535 82 D N -0.532 119.873 120.400 0.009 0.000 2.701 82 D HA -0.219 4.421 4.640 0.000 0.000 0.235 82 D C 1.111 177.413 176.300 0.003 0.000 1.155 82 D CA 0.679 54.683 54.000 0.006 0.000 0.649 82 D CB -1.528 39.278 40.800 0.010 0.000 1.050 82 D HN 0.393 nan 8.370 nan 0.000 0.425 83 L N -2.860 118.362 121.223 -0.003 0.000 3.839 83 L HA -0.232 4.108 4.340 0.000 0.000 0.416 83 L C 1.374 178.238 176.870 -0.009 0.000 1.195 83 L CA 0.561 55.393 54.840 -0.012 0.000 0.946 83 L CB -1.830 40.217 42.059 -0.020 0.000 1.891 83 L HN 0.470 nan 8.230 nan 0.000 0.963 84 G N -0.108 108.696 108.800 0.007 0.000 2.651 84 G HA2 0.453 4.413 3.960 0.000 0.000 0.260 84 G HA3 0.453 4.413 3.960 0.000 0.000 0.260 84 G C 0.124 175.038 174.900 0.025 0.000 1.216 84 G CA -0.757 44.356 45.100 0.022 0.000 0.913 84 G HN 0.143 nan 8.290 nan 0.000 0.535 85 L N 0.793 122.049 121.223 0.055 0.000 2.540 85 L HA 0.082 4.422 4.340 0.000 0.000 0.276 85 L C 2.092 179.027 176.870 0.109 0.000 1.212 85 L CA 0.336 55.233 54.840 0.094 0.000 0.893 85 L CB 0.564 42.731 42.059 0.179 0.000 1.138 85 L HN 0.738 nan 8.230 nan 0.000 0.491 86 G N 1.754 110.624 108.800 0.116 0.000 2.450 86 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 86 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 86 G C 1.315 176.341 174.900 0.209 0.000 1.130 86 G CA 0.474 45.664 45.100 0.150 0.000 0.760 86 G HN 0.694 nan 8.290 nan 0.000 0.557 87 Q N -0.058 119.884 119.800 0.236 0.000 2.084 87 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 87 Q C 2.823 178.932 176.000 0.181 0.000 0.978 87 Q CA 1.087 57.033 55.803 0.238 0.000 0.844 87 Q CB -0.514 28.315 28.738 0.152 0.000 0.898 87 Q HN 0.373 nan 8.270 nan 0.000 0.426 88 V N -0.470 119.527 119.914 0.137 0.000 2.358 88 V HA -0.194 3.926 4.120 0.000 0.000 0.246 88 V C 2.051 178.184 176.094 0.064 0.000 1.047 88 V CA 1.380 63.737 62.300 0.096 0.000 1.035 88 V CB -0.452 31.424 31.823 0.088 0.000 0.658 88 V HN 0.179 nan 8.190 nan 0.000 0.452 89 V N 0.850 120.799 119.914 0.058 0.000 2.379 89 V HA -0.108 4.012 4.120 0.000 0.000 0.245 89 V C 2.631 178.688 176.094 -0.062 0.000 1.044 89 V CA 2.010 64.321 62.300 0.018 0.000 1.036 89 V CB -1.356 30.492 31.823 0.042 0.000 0.664 89 V HN 0.592 nan 8.190 nan 0.000 0.453 90 G N -0.108 108.650 108.800 -0.070 0.000 2.421 90 G HA2 -0.337 3.623 3.960 0.000 0.000 0.216 90 G HA3 -0.337 3.623 3.960 0.000 0.000 0.216 90 G C 1.621 176.316 174.900 -0.342 0.000 1.171 90 G CA 1.234 46.090 45.100 -0.407 0.000 0.775 90 G HN 0.490 nan 8.290 nan 0.000 0.543 91 K N 0.573 121.033 120.400 0.101 0.000 2.032 91 K HA -0.110 4.210 4.320 0.000 0.000 0.209 91 K C 2.427 178.998 176.600 -0.047 0.000 1.048 91 K CA 1.742 58.099 56.287 0.118 0.000 0.927 91 K CB -0.217 32.377 32.500 0.156 0.000 0.712 91 K HN 0.278 nan 8.250 nan 0.000 0.441 92 K N 0.383 120.747 120.400 -0.059 0.000 2.063 92 K HA -0.103 4.217 4.320 0.000 0.000 0.208 92 K C 0.641 177.155 176.600 -0.143 0.000 1.048 92 K CA 1.028 57.272 56.287 -0.071 0.000 0.928 92 K CB -0.254 32.223 32.500 -0.039 0.000 0.713 92 K HN 0.262 nan 8.250 nan 0.000 0.442 96 L N 2.065 123.258 121.223 -0.050 0.000 2.109 96 L HA 0.141 4.481 4.340 0.000 0.000 0.207 96 L C 2.266 179.126 176.870 -0.018 0.000 1.086 96 L CA 2.334 57.156 54.840 -0.030 0.000 0.760 96 L CB -0.308 41.732 42.059 -0.032 0.000 0.910 96 L HN 0.185 nan 8.230 nan 0.000 0.437 97 A N -0.209 122.602 122.820 -0.015 0.000 1.902 97 A HA -0.176 4.144 4.320 0.000 0.000 0.217 97 A C 2.266 179.852 177.584 0.003 0.000 1.181 97 A CA 2.083 54.127 52.037 0.012 0.000 0.623 97 A CB -0.832 18.203 19.000 0.059 0.000 0.818 97 A HN 0.505 nan 8.150 nan 0.000 0.443 98 I N -0.572 119.999 120.570 0.001 0.000 2.202 98 I HA -0.260 3.910 4.170 0.000 0.000 0.242 98 I C 2.546 178.663 176.117 -0.001 0.000 1.091 98 I CA 1.820 63.122 61.300 0.004 0.000 1.368 98 I CB -0.277 37.726 38.000 0.006 0.000 1.058 98 I HN 0.397 nan 8.210 nan 0.000 0.410 99 K N 1.614 122.012 120.400 -0.003 0.000 2.044 99 K HA -0.240 4.080 4.320 0.000 0.000 0.210 99 K C 2.085 178.679 176.600 -0.010 0.000 1.049 99 K CA 1.706 57.993 56.287 -0.000 0.000 0.927 99 K CB 0.002 32.501 32.500 -0.002 0.000 0.713 99 K HN 0.237 nan 8.250 nan 0.000 0.443 100 K N -0.193 120.194 120.400 -0.023 0.000 2.097 100 K HA -0.071 4.249 4.320 0.000 0.000 0.205 100 K C 2.152 178.696 176.600 -0.092 0.000 1.050 100 K CA 1.045 57.305 56.287 -0.045 0.000 0.938 100 K CB -0.098 32.379 32.500 -0.039 0.000 0.718 100 K HN 0.216 nan 8.250 nan 0.000 0.442 101 A N 1.743 124.514 122.820 -0.082 0.000 2.019 101 A HA -0.181 4.139 4.320 0.000 0.000 0.219 101 A C 1.992 179.491 177.584 -0.141 0.000 1.164 101 A CA 1.408 53.363 52.037 -0.137 0.000 0.644 101 A CB -0.268 18.693 19.000 -0.065 0.000 0.805 101 A HN 0.174 nan 8.150 nan 0.000 0.449 102 K N -0.297 120.089 120.400 -0.023 0.000 2.097 102 K HA -0.142 4.178 4.320 0.000 0.000 0.206 102 K C 1.454 178.137 176.600 0.138 0.000 1.049 102 K CA 1.630 57.967 56.287 0.084 0.000 0.933 102 K CB -0.058 32.483 32.500 0.070 0.000 0.717 102 K HN 0.490 nan 8.250 nan 0.000 0.442 103 N N -0.567 118.142 118.700 0.015 0.000 2.336 103 N HA -0.081 4.659 4.740 0.000 0.000 0.177 103 N C 1.343 176.840 175.510 -0.023 0.000 1.018 103 N CA 1.447 54.536 53.050 0.066 0.000 0.878 103 N CB 0.491 38.989 38.487 0.018 0.000 0.997 103 N HN 0.196 nan 8.380 nan 0.000 0.433 104 V N -4.997 114.671 119.914 -0.410 0.000 3.398 104 V HA 0.641 4.761 4.120 0.000 0.000 0.298 104 V C 1.100 176.491 176.094 -1.170 0.000 1.496 104 V CA 0.413 62.368 62.300 -0.575 0.000 1.044 104 V CB 0.350 32.032 31.823 -0.234 0.000 0.880 104 V HN 0.262 nan 8.190 nan 0.000 0.443 105 G N -0.094 107.724 108.800 -1.637 0.000 2.234 105 G HA2 -0.161 3.800 3.960 0.000 0.000 0.235 105 G HA3 -0.161 3.800 3.960 0.000 0.000 0.235 105 G C 0.117 174.831 174.900 -0.310 0.000 0.997 105 G CA 0.467 44.852 45.100 -1.192 0.000 0.623 105 G HN 1.610 nan 8.290 nan 0.000 0.514 106 V N -0.110 119.650 119.914 -0.257 0.000 2.969 106 V HA 0.831 4.951 4.120 0.000 0.000 0.304 106 V C -0.283 175.760 176.094 -0.085 0.000 1.192 106 V CA 0.491 62.733 62.300 -0.097 0.000 0.962 106 V CB 2.013 33.820 31.823 -0.027 0.000 1.045 106 V HN 1.530 nan 8.190 nan 0.000 0.428 107 G N 4.034 112.810 108.800 -0.040 0.000 2.666 107 G HA2 0.636 4.596 3.960 0.000 0.000 0.303 107 G HA3 0.636 4.596 3.960 0.000 0.000 0.303 107 G C -1.745 173.164 174.900 0.016 0.000 1.412 107 G CA -0.470 44.620 45.100 -0.018 0.000 0.979 107 G HN 0.933 nan 8.290 nan 0.000 0.507 108 V N 2.583 122.509 119.914 0.021 0.000 2.443 108 V HA 0.521 4.641 4.120 0.000 0.000 0.293 108 V C -0.470 175.659 176.094 0.059 0.000 1.021 108 V CA -0.676 61.650 62.300 0.043 0.000 0.848 108 V CB 1.619 33.456 31.823 0.023 0.000 0.998 108 V HN 0.571 nan 8.190 nan 0.000 0.424 109 V N 4.241 124.222 119.914 0.111 0.000 2.483 109 V HA 0.784 4.904 4.120 0.000 0.000 0.297 109 V C 0.334 176.538 176.094 0.184 0.000 1.027 109 V CA -0.531 61.843 62.300 0.124 0.000 0.855 109 V CB 1.798 33.688 31.823 0.112 0.000 0.995 109 V HN 0.947 nan 8.190 nan 0.000 0.424 110 A N 3.702 126.591 122.820 0.114 0.000 2.303 110 A HA 0.890 5.210 4.320 0.000 0.000 0.317 110 A C 0.344 177.998 177.584 0.117 0.000 1.149 110 A CA -0.213 51.884 52.037 0.101 0.000 0.822 110 A CB 1.082 20.106 19.000 0.040 0.000 1.131 110 A HN 0.944 nan 8.150 nan 0.000 0.493 111 T N -0.585 114.043 114.554 0.124 0.000 2.932 111 T HA 0.831 5.181 4.350 0.000 0.000 0.289 111 T C -0.344 174.382 174.700 0.043 0.000 1.039 111 T CA -0.852 61.309 62.100 0.102 0.000 1.024 111 T CB 1.437 70.404 68.868 0.166 0.000 1.090 111 T HN 1.099 nan 8.240 nan 0.000 0.496 112 R N 0.123 120.641 120.500 0.030 0.000 2.764 112 R HA 0.637 4.977 4.340 0.000 0.000 0.270 112 R C -1.002 175.301 176.300 0.006 0.000 1.014 112 R CA -1.016 55.088 56.100 0.007 0.000 0.904 112 R CB 0.216 30.517 30.300 0.002 0.000 1.236 112 R HN 0.492 nan 8.270 nan 0.000 0.466 113 N N -1.252 117.444 118.700 -0.006 0.000 2.727 113 N HA -0.205 4.535 4.740 0.000 0.000 0.249 113 N C -1.357 174.150 175.510 -0.005 0.000 1.048 113 N CA 1.338 54.383 53.050 -0.008 0.000 0.714 113 N CB -1.099 37.385 38.487 -0.004 0.000 0.959 113 N HN 0.797 nan 8.380 nan 0.000 0.544 114 A N -0.334 122.481 122.820 -0.007 0.000 2.430 114 A HA 0.756 5.076 4.320 0.000 0.000 0.300 114 A C 0.113 177.683 177.584 -0.025 0.000 1.124 114 A CA -0.723 51.313 52.037 -0.001 0.000 0.766 114 A CB 1.217 20.235 19.000 0.029 0.000 1.328 114 A HN 0.223 nan 8.150 nan 0.000 0.424 115 N N 0.285 118.970 118.700 -0.024 0.000 2.447 115 N HA 0.248 4.989 4.740 0.000 0.000 0.271 115 N C -0.034 175.463 175.510 -0.022 0.000 1.226 115 N CA -0.524 52.499 53.050 -0.044 0.000 0.980 115 N CB 0.179 38.607 38.487 -0.099 0.000 1.206 115 N HN 0.766 nan 8.380 nan 0.000 0.558 116 H N 1.355 120.357 119.070 -0.113 0.000 3.209 116 H HA -0.136 4.420 4.556 0.000 0.000 0.297 116 H C -0.125 175.253 175.328 0.082 0.000 0.936 116 H CA 0.695 56.697 56.048 -0.078 0.000 1.392 116 H CB 0.234 30.000 29.762 0.007 0.000 1.349 116 H HN 0.610 nan 8.280 nan 0.000 0.568 117 F N 3.865 123.561 119.950 -0.424 0.000 2.647 117 F HA 0.393 4.920 4.527 0.000 0.000 0.300 117 F C 0.935 176.557 175.800 -0.297 0.000 1.106 117 F CA -0.364 57.488 58.000 -0.247 0.000 1.313 117 F CB -0.697 38.194 39.000 -0.181 0.000 1.007 117 F HN 0.870 nan 8.300 nan 0.000 0.536 118 G N 2.487 111.039 108.800 -0.414 0.000 2.512 118 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 118 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 118 G C -0.101 174.754 174.900 -0.076 0.000 1.199 118 G CA -0.050 44.940 45.100 -0.184 0.000 0.941 118 G HN 0.986 nan 8.290 nan 0.000 0.569 119 I N -0.728 119.763 120.570 -0.131 0.000 2.474 119 I HA 0.668 4.838 4.170 0.000 0.000 0.287 119 I C 1.447 177.539 176.117 -0.042 0.000 1.048 119 I CA 0.118 61.288 61.300 -0.217 0.000 1.383 119 I CB 1.347 39.212 38.000 -0.225 0.000 1.412 119 I HN 1.139 nan 8.210 nan 0.000 0.531 120 A N 4.856 127.668 122.820 -0.012 0.000 2.015 120 A HA 0.026 4.347 4.320 0.000 0.000 0.219 120 A C 2.120 179.722 177.584 0.031 0.000 1.163 120 A CA 1.516 53.584 52.037 0.051 0.000 0.646 120 A CB -1.203 17.848 19.000 0.084 0.000 0.806 120 A HN 1.035 nan 8.150 nan 0.000 0.448 121 G N -1.433 107.343 108.800 -0.040 0.000 2.422 121 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 121 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 121 G C 1.475 176.353 174.900 -0.036 0.000 1.146 121 G CA 1.207 46.289 45.100 -0.029 0.000 0.769 121 G HN 0.611 nan 8.290 nan 0.000 0.547 122 Y N 0.759 120.926 120.300 -0.221 0.000 2.102 122 Y HA -0.309 4.241 4.550 0.000 0.000 0.280 122 Y C 2.596 178.254 175.900 -0.403 0.000 1.178 122 Y CA 2.161 60.034 58.100 -0.379 0.000 1.146 122 Y CB -0.270 37.812 38.460 -0.630 0.000 0.968 122 Y HN 0.309 nan 8.280 nan 0.000 0.504 123 Y N -1.239 119.091 120.300 0.050 0.000 2.314 123 Y HA -0.148 4.402 4.550 0.000 0.000 0.293 123 Y C 2.748 178.644 175.900 -0.008 0.000 1.129 123 Y CA 1.256 59.369 58.100 0.022 0.000 1.201 123 Y CB -0.708 37.806 38.460 0.089 0.000 0.999 123 Y HN 0.028 nan 8.280 nan 0.000 0.541 124 S N -0.166 115.604 115.700 0.117 0.000 2.402 124 S HA -0.159 4.311 4.470 0.000 0.000 0.229 124 S C 1.755 176.363 174.600 0.014 0.000 1.021 124 S CA 1.195 59.444 58.200 0.082 0.000 0.974 124 S CB -0.189 63.053 63.200 0.070 0.000 0.800 124 S HN 0.523 nan 8.310 nan 0.000 0.484 125 E N 0.884 121.038 120.200 -0.078 0.000 2.208 125 E HA 0.001 4.351 4.350 0.000 0.000 0.193 125 E C 1.862 178.377 176.600 -0.142 0.000 0.988 125 E CA 0.443 56.774 56.400 -0.115 0.000 0.828 125 E CB -0.204 29.392 29.700 -0.173 0.000 0.763 125 E HN 0.409 nan 8.360 nan 0.000 0.478 126 L N 1.151 122.252 121.223 -0.204 0.000 2.043 126 L HA -0.178 4.162 4.340 0.000 0.000 0.212 126 L C 1.588 178.423 176.870 -0.059 0.000 1.075 126 L CA 0.669 55.408 54.840 -0.168 0.000 0.752 126 L CB -0.631 41.335 42.059 -0.154 0.000 0.891 126 L HN 0.069 nan 8.230 nan 0.000 0.432 130 Q N 0.846 120.663 119.800 0.028 0.000 2.159 130 Q HA 0.171 4.511 4.340 0.000 0.000 0.217 130 Q C -0.874 175.161 176.000 0.057 0.000 0.818 130 Q CA 0.157 55.980 55.803 0.034 0.000 1.008 130 Q CB 0.858 29.610 28.738 0.024 0.000 1.148 130 Q HN 0.233 nan 8.270 nan 0.000 0.491 134 G N 6.507 115.407 108.800 0.167 0.000 2.416 134 G HA2 0.851 4.811 3.960 0.000 0.000 0.324 134 G HA3 0.851 4.811 3.960 0.000 0.000 0.324 134 G C -0.992 173.992 174.900 0.139 0.000 1.194 134 G CA -0.441 44.738 45.100 0.131 0.000 0.922 134 G HN 0.444 nan 8.290 nan 0.000 0.467 135 I N 1.632 122.267 120.570 0.109 0.000 2.447 135 I HA 0.335 4.505 4.170 0.000 0.000 0.287 135 I C -0.389 175.757 176.117 0.048 0.000 1.023 135 I CA -0.494 60.855 61.300 0.082 0.000 1.083 135 I CB 2.574 40.609 38.000 0.057 0.000 1.245 135 I HN 0.280 nan 8.210 nan 0.000 0.434 136 T N 6.935 121.499 114.554 0.017 0.000 2.824 136 T HA 0.708 5.058 4.350 0.000 0.000 0.282 136 T C -0.219 174.424 174.700 -0.095 0.000 0.993 136 T CA -0.454 61.591 62.100 -0.092 0.000 0.967 136 T CB 1.604 70.442 68.868 -0.050 0.000 0.960 136 T HN 0.507 nan 8.240 nan 0.000 0.441 137 I N -0.633 119.836 120.570 -0.170 0.000 3.206 137 I HA 0.979 5.149 4.170 0.000 0.000 0.313 137 I C -0.530 175.493 176.117 -0.157 0.000 1.103 137 I CA -0.914 60.316 61.300 -0.116 0.000 0.985 137 I CB 2.630 40.575 38.000 -0.092 0.000 1.240 137 I HN 0.642 nan 8.210 nan 0.000 0.464 138 T N 0.518 114.990 114.554 -0.138 0.000 2.722 138 T HA 0.302 4.652 4.350 0.000 0.000 0.314 138 T C -1.640 172.964 174.700 -0.159 0.000 1.675 138 T CA -0.579 61.399 62.100 -0.204 0.000 1.003 138 T CB 1.528 70.167 68.868 -0.382 0.000 1.602 138 T HN 0.810 nan 8.240 nan 0.000 0.496 139 N N 0.662 119.261 118.700 -0.169 0.000 2.485 139 N HA 0.857 5.597 4.740 0.000 0.000 0.280 139 N C -0.435 175.011 175.510 -0.106 0.000 1.205 139 N CA -0.025 52.958 53.050 -0.111 0.000 0.959 139 N CB 1.832 40.263 38.487 -0.094 0.000 1.206 139 N HN 0.972 nan 8.380 nan 0.000 0.545 140 T N -3.386 111.133 114.554 -0.059 0.000 2.739 140 T HA 0.366 4.716 4.350 0.000 0.000 0.303 140 T C -0.870 173.816 174.700 -0.023 0.000 1.389 140 T CA -0.887 61.190 62.100 -0.038 0.000 1.001 140 T CB 0.797 69.657 68.868 -0.013 0.000 1.436 140 T HN 0.321 nan 8.240 nan 0.000 0.500 141 E N 1.752 121.941 120.200 -0.018 0.000 2.437 141 E HA 0.228 4.578 4.350 0.000 0.000 0.263 141 E C -2.385 174.213 176.600 -0.003 0.000 1.030 141 E CA -1.359 55.033 56.400 -0.013 0.000 0.934 141 E CB -0.119 29.571 29.700 -0.016 0.000 0.943 141 E HN 0.379 nan 8.360 nan 0.000 0.444 142 P HA -0.090 nan 4.420 nan 0.000 0.258 142 P C -1.140 176.167 177.300 0.012 0.000 1.172 142 P CA 0.713 63.819 63.100 0.010 0.000 0.762 142 P CB 0.576 32.281 31.700 0.008 0.000 0.764 146 P HA 0.359 nan 4.420 nan 0.000 0.274 146 P C -0.214 176.852 177.300 -0.390 0.000 1.246 146 P CA -0.187 62.812 63.100 -0.169 0.000 0.795 146 P CB 0.297 31.951 31.700 -0.077 0.000 1.006 147 F N 1.189 120.529 119.950 -1.017 0.000 2.571 147 F HA 0.306 4.833 4.527 0.000 0.000 0.384 147 F C 1.441 176.996 175.800 -0.409 0.000 1.058 147 F CA 1.809 59.438 58.000 -0.618 0.000 1.200 147 F CB -0.415 38.220 39.000 -0.608 0.000 1.077 147 F HN 0.712 nan 8.300 nan 0.000 0.558 148 G N 3.452 111.809 108.800 -0.738 0.000 2.176 148 G HA2 -0.163 3.798 3.960 0.000 0.000 0.232 148 G HA3 -0.163 3.798 3.960 0.000 0.000 0.232 148 G C 0.290 175.032 174.900 -0.265 0.000 0.986 148 G CA -0.168 44.643 45.100 -0.482 0.000 0.643 148 G HN 1.284 nan 8.290 nan 0.000 0.522 149 G N -0.532 108.128 108.800 -0.234 0.000 2.667 149 G HA2 0.707 4.667 3.960 0.000 0.000 0.310 149 G HA3 0.707 4.667 3.960 0.000 0.000 0.310 149 G C 0.423 175.249 174.900 -0.123 0.000 1.259 149 G CA 0.129 45.145 45.100 -0.141 0.000 1.019 149 G HN 0.927 nan 8.290 nan 0.000 0.496 150 K N -1.075 119.277 120.400 -0.080 0.000 2.644 150 K HA 0.306 4.626 4.320 0.000 0.000 0.198 150 K C -0.226 176.350 176.600 -0.039 0.000 1.113 150 K CA -0.271 55.978 56.287 -0.063 0.000 1.073 150 K CB 0.942 33.406 32.500 -0.060 0.000 0.811 150 K HN 0.462 nan 8.250 nan 0.000 0.508 151 E N 2.052 122.233 120.200 -0.032 0.000 2.234 151 E HA 0.240 4.590 4.350 0.000 0.000 0.266 151 E C -1.228 175.369 176.600 -0.005 0.000 0.877 151 E CA -0.795 55.595 56.400 -0.016 0.000 0.758 151 E CB 1.508 31.200 29.700 -0.014 0.000 1.170 151 E HN 0.074 nan 8.360 nan 0.000 0.415 152 K N 4.311 124.712 120.400 0.001 0.000 2.453 152 K HA 0.061 4.381 4.320 0.000 0.000 0.280 152 K C 0.306 176.916 176.600 0.016 0.000 1.045 152 K CA 0.327 56.620 56.287 0.010 0.000 1.059 152 K CB 0.499 33.004 32.500 0.008 0.000 0.901 152 K HN 0.490 nan 8.250 nan 0.000 0.475 153 I N 2.155 122.742 120.570 0.029 0.000 4.547 153 I HA 0.034 4.204 4.170 0.000 0.000 0.303 153 I C 0.330 176.472 176.117 0.042 0.000 1.188 153 I CA 0.231 61.552 61.300 0.035 0.000 1.320 153 I CB -0.251 37.777 38.000 0.047 0.000 1.495 153 I HN 0.415 nan 8.210 nan 0.000 0.462 154 L N 1.686 122.946 121.223 0.061 0.000 2.312 154 L HA 0.563 4.903 4.340 0.000 0.000 0.281 154 L C 1.036 177.933 176.870 0.046 0.000 1.070 154 L CA -0.371 54.508 54.840 0.064 0.000 0.805 154 L CB 1.050 43.173 42.059 0.107 0.000 1.174 154 L HN 0.098 nan 8.230 nan 0.000 0.434 155 G N 0.194 109.011 108.800 0.028 0.000 2.683 155 G HA2 0.146 4.106 3.960 0.000 0.000 0.260 155 G HA3 0.146 4.106 3.960 0.000 0.000 0.260 155 G C 1.041 175.960 174.900 0.032 0.000 1.238 155 G CA 0.218 45.328 45.100 0.018 0.000 0.934 155 G HN 0.769 nan 8.290 nan 0.000 0.534 156 T N -2.043 112.527 114.554 0.027 0.000 3.113 156 T HA -0.075 4.275 4.350 0.000 0.000 0.263 156 T C 0.866 175.576 174.700 0.017 0.000 1.143 156 T CA 0.494 62.615 62.100 0.035 0.000 1.090 156 T CB -0.379 68.514 68.868 0.040 0.000 0.922 156 T HN 0.521 nan 8.240 nan 0.000 0.521 157 N N 2.319 121.017 118.700 -0.002 0.000 2.684 157 N HA -0.096 4.644 4.740 0.000 0.000 0.284 157 N C -2.650 172.838 175.510 -0.036 0.000 1.067 157 N CA 0.733 53.771 53.050 -0.021 0.000 0.791 157 N CB -0.668 37.821 38.487 0.002 0.000 0.934 157 N HN 0.460 nan 8.380 nan 0.000 0.566 158 P HA 0.275 nan 4.420 nan 0.000 0.274 158 P C 0.186 177.448 177.300 -0.063 0.000 1.237 158 P CA -0.338 62.717 63.100 -0.075 0.000 0.793 158 P CB 1.231 32.882 31.700 -0.083 0.000 0.977 159 I N 0.310 120.836 120.570 -0.073 0.000 2.582 159 I HA 0.645 4.815 4.170 0.000 0.000 0.292 159 I C -1.374 174.717 176.117 -0.043 0.000 1.066 159 I CA -1.041 60.231 61.300 -0.046 0.000 1.053 159 I CB 1.898 39.879 38.000 -0.033 0.000 1.241 159 I HN 0.374 nan 8.210 nan 0.000 0.421 160 A N 8.411 131.222 122.820 -0.014 0.000 2.335 160 A HA 0.776 5.096 4.320 0.000 0.000 0.304 160 A C -1.110 176.505 177.584 0.051 0.000 1.118 160 A CA -0.479 51.555 52.037 -0.005 0.000 0.757 160 A CB 0.761 19.756 19.000 -0.008 0.000 1.188 160 A HN 0.628 nan 8.150 nan 0.000 0.460 161 I N 1.998 122.620 120.570 0.088 0.000 2.436 161 I HA 0.667 4.837 4.170 0.000 0.000 0.289 161 I C 0.222 176.476 176.117 0.229 0.000 1.010 161 I CA -0.414 61.016 61.300 0.217 0.000 1.098 161 I CB 2.042 40.255 38.000 0.355 0.000 1.266 161 I HN 0.735 nan 8.210 nan 0.000 0.434 162 A N 6.678 129.652 122.820 0.257 0.000 2.486 162 A HA 0.978 5.298 4.320 0.000 0.000 0.300 162 A C -1.136 176.645 177.584 0.328 0.000 1.048 162 A CA -0.408 51.726 52.037 0.161 0.000 0.696 162 A CB 1.652 20.681 19.000 0.048 0.000 1.278 162 A HN 0.719 nan 8.150 nan 0.000 0.405 163 F N -0.384 119.732 119.950 0.277 0.000 2.842 163 F HA 0.746 5.273 4.527 0.000 0.000 0.319 163 F C -1.086 174.852 175.800 0.229 0.000 1.159 163 F CA -1.014 57.135 58.000 0.248 0.000 0.902 163 F CB 0.909 40.089 39.000 0.300 0.000 1.311 163 F HN 0.781 nan 8.300 nan 0.000 0.453 164 K N 0.528 121.212 120.400 0.472 0.000 2.556 164 K HA 0.848 5.169 4.320 0.000 0.000 0.274 164 K C -0.743 176.001 176.600 0.239 0.000 0.966 164 K CA -0.762 55.689 56.287 0.273 0.000 0.865 164 K CB 2.091 34.685 32.500 0.156 0.000 1.444 164 K HN 1.070 nan 8.250 nan 0.000 0.433 165 G N 0.633 109.526 108.800 0.154 0.000 2.773 165 G HA2 0.158 4.118 3.960 0.000 0.000 0.186 165 G HA3 0.158 4.118 3.960 0.000 0.000 0.186 165 G C -0.214 174.740 174.900 0.089 0.000 1.411 165 G CA -0.602 44.550 45.100 0.087 0.000 1.054 165 G HN 0.716 nan 8.290 nan 0.000 0.579 166 N N -0.999 117.741 118.700 0.067 0.000 2.305 166 N HA 0.051 4.791 4.740 0.000 0.000 0.179 166 N C 1.824 177.333 175.510 -0.002 0.000 1.019 166 N CA 0.541 53.613 53.050 0.038 0.000 0.869 166 N CB 0.266 38.771 38.487 0.030 0.000 1.000 166 N HN 0.323 nan 8.380 nan 0.000 0.431 167 K N -0.485 119.904 120.400 -0.019 0.000 2.242 167 K HA 0.089 4.409 4.320 0.000 0.000 0.200 167 K C -0.521 175.888 176.600 -0.318 0.000 1.050 167 K CA 0.480 56.646 56.287 -0.201 0.000 0.981 167 K CB 0.361 32.676 32.500 -0.308 0.000 0.795 167 K HN 0.086 nan 8.250 nan 0.000 0.477 168 Y N 1.421 121.727 120.300 0.011 0.000 2.468 168 Y HA 0.282 4.832 4.550 0.000 0.000 0.342 168 Y C -0.383 175.528 175.900 0.019 0.000 1.021 168 Y CA -0.971 57.137 58.100 0.012 0.000 1.079 168 Y CB 1.534 40.005 38.460 0.018 0.000 1.226 168 Y HN -0.155 nan 8.280 nan 0.000 0.460 169 K N 1.677 122.173 120.400 0.160 0.000 2.281 169 K HA 0.670 4.990 4.320 0.000 0.000 0.242 169 K C -1.908 174.710 176.600 0.030 0.000 0.971 169 K CA -0.814 55.518 56.287 0.074 0.000 0.834 169 K CB 2.628 35.137 32.500 0.015 0.000 1.181 169 K HN 0.603 nan 8.250 nan 0.000 0.435 170 F N 0.839 120.601 119.950 -0.313 0.000 2.499 170 F HA 0.331 4.858 4.527 0.000 0.000 0.333 170 F C -1.126 174.420 175.800 -0.424 0.000 1.138 170 F CA -0.312 57.396 58.000 -0.487 0.000 0.945 170 F CB 2.021 40.377 39.000 -1.074 0.000 1.181 170 F HN 0.599 nan 8.300 nan 0.000 0.435 171 S N 7.822 123.071 115.700 -0.751 0.000 2.652 171 S HA 0.492 4.962 4.470 0.000 0.000 0.252 171 S C -1.818 172.448 174.600 -0.557 0.000 1.219 171 S CA -0.553 57.346 58.200 -0.502 0.000 1.151 171 S CB 0.429 63.488 63.200 -0.235 0.000 1.080 171 S HN 0.723 nan 8.310 nan 0.000 0.481 172 L N 4.672 125.539 121.223 -0.593 0.000 2.275 172 L HA 0.823 5.163 4.340 0.000 0.000 0.288 172 L C -0.429 176.343 176.870 -0.164 0.000 1.046 172 L CA 0.386 55.000 54.840 -0.376 0.000 0.805 172 L CB 1.316 43.203 42.059 -0.288 0.000 1.193 172 L HN 0.655 nan 8.230 nan 0.000 0.426 176 T N -0.511 113.978 114.554 -0.108 0.000 3.160 176 T HA 0.435 4.785 4.350 0.000 0.000 0.257 176 T C 0.812 175.619 174.700 0.179 0.000 1.147 176 T CA 1.003 63.075 62.100 -0.047 0.000 1.064 176 T CB -0.394 68.552 68.868 0.129 0.000 0.949 176 T HN 1.947 nan 8.240 nan 0.000 0.526 177 A N 1.694 124.572 122.820 0.097 0.000 2.363 177 A HA 0.593 4.913 4.320 0.000 0.000 0.270 177 A C 1.683 179.361 177.584 0.158 0.000 1.121 177 A CA -0.122 51.998 52.037 0.139 0.000 0.800 177 A CB 0.537 19.590 19.000 0.089 0.000 1.052 177 A HN 0.447 nan 8.150 nan 0.000 0.493 178 S N 2.531 118.349 115.700 0.197 0.000 2.374 178 S HA -0.101 4.369 4.470 0.000 0.000 0.227 178 S C 0.706 175.380 174.600 0.124 0.000 1.037 178 S CA 1.773 60.085 58.200 0.187 0.000 1.024 178 S CB -0.436 62.856 63.200 0.154 0.000 0.861 178 S HN 0.911 nan 8.310 nan 0.000 0.456 179 I N -0.614 120.014 120.570 0.096 0.000 2.908 179 I HA 0.567 4.737 4.170 0.000 0.000 0.300 179 I C -1.581 174.574 176.117 0.063 0.000 1.385 179 I CA -1.097 60.248 61.300 0.075 0.000 1.004 179 I CB 1.795 39.834 38.000 0.066 0.000 1.309 179 I HN 0.208 nan 8.210 nan 0.000 0.449 180 A N 5.471 128.326 122.820 0.058 0.000 2.301 180 A HA 0.422 4.742 4.320 0.000 0.000 0.298 180 A C 1.034 178.640 177.584 0.038 0.000 1.185 180 A CA -0.401 51.666 52.037 0.050 0.000 0.830 180 A CB 0.934 19.967 19.000 0.056 0.000 1.112 180 A HN 0.948 nan 8.150 nan 0.000 0.508 181 R N 2.282 122.800 120.500 0.029 0.000 2.119 181 R HA -0.212 4.128 4.340 0.000 0.000 0.246 181 R C 2.048 178.360 176.300 0.020 0.000 1.146 181 R CA 2.246 58.358 56.100 0.021 0.000 0.962 181 R CB -0.631 29.677 30.300 0.014 0.000 0.863 181 R HN 0.945 nan 8.270 nan 0.000 0.442 182 G N 1.057 109.869 108.800 0.019 0.000 2.574 182 G HA2 -0.352 3.608 3.960 0.000 0.000 0.220 182 G HA3 -0.352 3.608 3.960 0.000 0.000 0.220 182 G C 1.394 176.310 174.900 0.025 0.000 1.173 182 G CA 1.363 46.475 45.100 0.020 0.000 0.772 182 G HN 0.255 nan 8.290 nan 0.000 0.585 183 K N 0.104 120.524 120.400 0.032 0.000 2.362 183 K HA 0.198 4.518 4.320 0.000 0.000 0.200 183 K C 2.354 178.972 176.600 0.029 0.000 1.046 183 K CA 0.336 56.643 56.287 0.034 0.000 0.952 183 K CB -0.215 32.310 32.500 0.042 0.000 0.753 183 K HN 0.481 nan 8.250 nan 0.000 0.466 184 I N 0.148 120.734 120.570 0.027 0.000 2.333 184 I HA -0.195 3.976 4.170 0.000 0.000 0.246 184 I C 1.318 177.446 176.117 0.019 0.000 1.106 184 I CA 0.731 62.045 61.300 0.023 0.000 1.411 184 I CB -0.247 37.766 38.000 0.021 0.000 1.082 184 I HN 0.059 nan 8.210 nan 0.000 0.420 185 L N -1.178 120.056 121.223 0.017 0.000 2.554 185 L HA 0.100 4.440 4.340 0.000 0.000 0.226 185 L C 1.720 178.600 176.870 0.016 0.000 1.137 185 L CA 1.178 56.027 54.840 0.015 0.000 0.863 185 L CB -0.995 41.071 42.059 0.013 0.000 0.985 185 L HN 0.103 nan 8.230 nan 0.000 0.451 186 E N 0.746 120.958 120.200 0.019 0.000 2.442 186 E HA 0.164 4.514 4.350 0.000 0.000 0.195 186 E C 2.110 178.721 176.600 0.018 0.000 1.030 186 E CA 0.587 56.998 56.400 0.019 0.000 0.869 186 E CB 0.146 29.859 29.700 0.022 0.000 0.857 186 E HN 0.626 nan 8.360 nan 0.000 0.505 187 A N 0.647 123.478 122.820 0.018 0.000 2.095 187 A HA 0.015 4.335 4.320 0.000 0.000 0.212 187 A C 1.929 179.522 177.584 0.014 0.000 1.162 187 A CA 0.176 52.224 52.037 0.017 0.000 0.753 187 A CB -0.010 19.002 19.000 0.020 0.000 0.840 187 A HN 0.164 nan 8.150 nan 0.000 0.468 188 L N 1.102 122.333 121.223 0.013 0.000 2.007 188 L HA -0.064 4.276 4.340 0.000 0.000 0.205 188 L C 2.562 179.438 176.870 0.010 0.000 1.073 188 L CA 2.426 57.272 54.840 0.011 0.000 0.744 188 L CB -0.706 41.359 42.059 0.010 0.000 0.898 188 L HN 0.531 nan 8.230 nan 0.000 0.435 189 R N -0.534 119.973 120.500 0.011 0.000 2.193 189 R HA -0.176 4.164 4.340 0.000 0.000 0.229 189 R C 2.057 178.363 176.300 0.010 0.000 1.110 189 R CA 1.699 57.805 56.100 0.011 0.000 0.988 189 R CB -0.610 29.697 30.300 0.012 0.000 0.871 189 R HN 0.311 nan 8.270 nan 0.000 0.458 190 K N 1.472 121.879 120.400 0.011 0.000 2.426 190 K HA 0.011 4.331 4.320 0.000 0.000 0.193 190 K C -0.342 176.264 176.600 0.009 0.000 1.028 190 K CA -0.087 56.206 56.287 0.011 0.000 1.047 190 K CB 0.210 32.718 32.500 0.012 0.000 0.821 190 K HN 0.081 nan 8.250 nan 0.000 0.513 191 K N 1.917 122.322 120.400 0.009 0.000 5.423 191 K HA -0.185 4.135 4.320 0.000 0.000 0.410 191 K C -0.995 175.611 176.600 0.009 0.000 0.929 191 K CA 0.884 57.176 56.287 0.008 0.000 1.129 191 K CB -1.372 31.132 32.500 0.007 0.000 1.934 191 K HN 0.450 nan 8.250 nan 0.000 0.348 192 I N -0.299 120.277 120.570 0.011 0.000 3.004 192 I HA 0.431 4.601 4.170 0.000 0.000 0.305 192 I C -0.612 175.513 176.117 0.013 0.000 1.312 192 I CA -1.509 59.798 61.300 0.011 0.000 0.992 192 I CB 1.732 39.739 38.000 0.012 0.000 1.282 192 I HN 0.322 nan 8.210 nan 0.000 0.449 193 K N 4.013 124.421 120.400 0.013 0.000 2.295 193 K HA 0.552 4.872 4.320 0.000 0.000 0.270 193 K C -0.274 176.337 176.600 0.019 0.000 1.011 193 K CA -0.534 55.762 56.287 0.015 0.000 0.953 193 K CB 1.332 33.840 32.500 0.014 0.000 0.956 193 K HN 0.707 nan 8.250 nan 0.000 0.477 194 I N -1.714 118.868 120.570 0.021 0.000 2.713 194 I HA 0.371 4.541 4.170 0.000 0.000 0.300 194 I C -2.440 173.694 176.117 0.030 0.000 1.009 194 I CA -2.923 58.393 61.300 0.027 0.000 1.305 194 I CB 0.634 38.651 38.000 0.028 0.000 1.430 194 I HN 0.448 nan 8.210 nan 0.000 0.546 195 P HA 0.065 nan 4.420 nan 0.000 0.272 195 P C -1.320 176.003 177.300 0.038 0.000 1.248 195 P CA 0.050 63.175 63.100 0.041 0.000 0.799 195 P CB 0.270 32.002 31.700 0.053 0.000 0.997 196 E N -0.431 119.792 120.200 0.039 0.000 2.216 196 E HA 0.520 4.870 4.350 0.000 0.000 0.279 196 E C 1.068 177.691 176.600 0.038 0.000 0.997 196 E CA -0.231 56.188 56.400 0.033 0.000 0.817 196 E CB 0.191 29.909 29.700 0.030 0.000 1.096 196 E HN 0.688 nan 8.360 nan 0.000 0.393 197 G N 1.339 110.157 108.800 0.030 0.000 2.195 197 G HA2 -0.355 3.605 3.960 0.000 0.000 0.246 197 G HA3 -0.355 3.605 3.960 0.000 0.000 0.246 197 G C 1.185 176.110 174.900 0.043 0.000 0.984 197 G CA 0.117 45.238 45.100 0.035 0.000 0.633 197 G HN 0.617 nan 8.290 nan 0.000 0.525 198 C N 0.915 120.242 119.300 0.045 0.000 2.446 198 C HA 0.554 5.014 4.460 0.000 0.000 0.277 198 C C 1.871 176.882 174.990 0.036 0.000 1.275 198 C CA 1.958 61.008 59.018 0.053 0.000 1.727 198 C CB -0.927 26.845 27.740 0.054 0.000 2.010 198 C HN 1.390 nan 8.230 nan 0.000 0.486 199 A N -0.982 121.848 122.820 0.016 0.000 2.593 199 A HA 0.716 5.036 4.320 0.000 0.000 0.290 199 A C -0.857 176.716 177.584 -0.018 0.000 1.126 199 A CA 0.075 52.113 52.037 0.002 0.000 0.695 199 A CB 0.899 19.904 19.000 0.009 0.000 1.290 199 A HN 0.695 nan 8.150 nan 0.000 0.414 200 V N -1.816 118.081 119.914 -0.028 0.000 3.126 200 V HA 0.743 4.863 4.120 0.000 0.000 0.314 200 V C -0.532 175.544 176.094 -0.030 0.000 1.138 200 V CA -0.863 61.413 62.300 -0.040 0.000 1.034 200 V CB 1.488 33.272 31.823 -0.065 0.000 1.075 200 V HN 0.773 nan 8.190 nan 0.000 0.442 201 D N 0.428 120.809 120.400 -0.032 0.000 2.369 201 D HA 0.254 4.894 4.640 0.000 0.000 0.241 201 D C 0.744 177.029 176.300 -0.024 0.000 1.271 201 D CA -0.112 53.873 54.000 -0.025 0.000 0.942 201 D CB 0.763 41.547 40.800 -0.026 0.000 1.129 201 D HN 0.769 nan 8.370 nan 0.000 0.476 202 K N 0.293 120.681 120.400 -0.019 0.000 2.574 202 K HA -0.054 4.266 4.320 0.000 0.000 0.193 202 K C 0.117 176.705 176.600 -0.021 0.000 1.035 202 K CA 1.102 57.378 56.287 -0.017 0.000 0.982 202 K CB 0.143 32.635 32.500 -0.013 0.000 0.795 202 K HN 0.251 nan 8.250 nan 0.000 0.491 203 D N -2.319 118.066 120.400 -0.025 0.000 2.489 203 D HA 0.181 4.822 4.640 0.000 0.000 0.231 203 D C 0.524 176.802 176.300 -0.036 0.000 1.114 203 D CA 0.799 54.783 54.000 -0.027 0.000 0.842 203 D CB 1.086 41.871 40.800 -0.024 0.000 1.133 203 D HN 0.196 nan 8.370 nan 0.000 0.506 204 G N 1.787 110.561 108.800 -0.043 0.000 2.135 204 G HA2 -0.208 3.752 3.960 0.000 0.000 0.183 204 G HA3 -0.208 3.752 3.960 0.000 0.000 0.183 204 G C -0.042 174.818 174.900 -0.067 0.000 1.004 204 G CA -0.363 44.701 45.100 -0.060 0.000 0.677 204 G HN 0.249 nan 8.290 nan 0.000 0.512 205 K N 0.497 120.866 120.400 -0.052 0.000 2.164 205 K HA 0.587 4.907 4.320 0.000 0.000 0.258 205 K C -2.859 173.713 176.600 -0.047 0.000 0.951 205 K CA -2.286 53.972 56.287 -0.050 0.000 0.844 205 K CB 2.150 34.629 32.500 -0.035 0.000 1.099 205 K HN -0.038 nan 8.250 nan 0.000 0.435 206 P HA -0.020 nan 4.420 nan 0.000 0.266 206 P C -0.630 176.657 177.300 -0.022 0.000 1.195 206 P CA 0.026 63.103 63.100 -0.038 0.000 0.768 206 P CB 0.693 32.371 31.700 -0.036 0.000 0.838 207 T N 0.021 114.566 114.554 -0.015 0.000 3.193 207 T HA 0.364 4.714 4.350 0.000 0.000 0.332 207 T C 0.349 175.050 174.700 0.001 0.000 1.208 207 T CA -0.380 61.716 62.100 -0.007 0.000 1.080 207 T CB 0.389 69.252 68.868 -0.009 0.000 1.180 207 T HN 0.399 nan 8.240 nan 0.000 0.469 208 T N 0.438 114.995 114.554 0.004 0.000 3.145 208 T HA 0.275 4.625 4.350 0.000 0.000 0.255 208 T C 0.164 174.870 174.700 0.010 0.000 1.039 208 T CA -0.286 61.820 62.100 0.010 0.000 0.928 208 T CB -0.109 68.767 68.868 0.013 0.000 1.029 208 T HN 0.512 nan 8.240 nan 0.000 0.554 209 D N 1.924 122.328 120.400 0.006 0.000 2.317 209 D HA 0.338 4.978 4.640 0.000 0.000 0.234 209 D C -1.764 174.540 176.300 0.007 0.000 1.112 209 D CA -2.710 51.294 54.000 0.006 0.000 0.840 209 D CB 2.040 42.842 40.800 0.003 0.000 1.078 209 D HN -0.082 nan 8.370 nan 0.000 0.486 210 P HA -0.121 nan 4.420 nan 0.000 0.216 210 P C 0.963 178.268 177.300 0.007 0.000 1.150 210 P CA 1.461 64.567 63.100 0.010 0.000 0.837 210 P CB 0.174 31.881 31.700 0.011 0.000 0.786 211 A N 0.210 123.033 122.820 0.005 0.000 1.877 211 A HA -0.211 4.109 4.320 0.000 0.000 0.216 211 A C 2.093 179.678 177.584 0.002 0.000 1.186 211 A CA 1.753 53.792 52.037 0.003 0.000 0.620 211 A CB -0.975 18.026 19.000 0.003 0.000 0.822 211 A HN 0.051 nan 8.150 nan 0.000 0.443 212 K N 0.123 120.523 120.400 0.000 0.000 2.057 212 K HA -0.013 4.307 4.320 0.000 0.000 0.206 212 K C 2.266 178.865 176.600 -0.002 0.000 1.050 212 K CA 1.264 57.549 56.287 -0.003 0.000 0.935 212 K CB -1.054 31.443 32.500 -0.004 0.000 0.715 212 K HN 0.442 nan 8.250 nan 0.000 0.439 213 A N 2.125 124.945 122.820 0.001 0.000 1.859 213 A HA -0.196 4.124 4.320 0.000 0.000 0.217 213 A C 2.135 179.721 177.584 0.003 0.000 1.198 213 A CA 1.596 53.635 52.037 0.003 0.000 0.629 213 A CB -0.708 18.297 19.000 0.009 0.000 0.830 213 A HN 0.132 nan 8.150 nan 0.000 0.446 214 L N -0.022 121.204 121.223 0.004 0.000 2.189 214 L HA -0.173 4.168 4.340 0.000 0.000 0.214 214 L C 2.219 179.089 176.870 0.001 0.000 1.097 214 L CA 1.895 56.737 54.840 0.004 0.000 0.764 214 L CB -1.326 40.735 42.059 0.004 0.000 0.900 214 L HN 0.529 nan 8.230 nan 0.000 0.436 215 E N -1.548 118.651 120.200 -0.001 0.000 2.442 215 E HA 0.046 4.396 4.350 0.000 0.000 0.195 215 E C 1.571 178.168 176.600 -0.006 0.000 1.030 215 E CA 0.430 56.827 56.400 -0.004 0.000 0.869 215 E CB 0.266 29.963 29.700 -0.005 0.000 0.857 215 E HN 0.527 nan 8.360 nan 0.000 0.505 216 G N 0.101 108.897 108.800 -0.007 0.000 3.387 216 G HA2 0.207 4.168 3.960 0.000 0.000 0.195 216 G HA3 0.207 4.168 3.960 0.000 0.000 0.195 216 G C -0.695 174.199 174.900 -0.010 0.000 1.853 216 G CA -0.041 45.053 45.100 -0.011 0.000 0.879 216 G HN 0.269 nan 8.290 nan 0.000 0.651 217 C N -0.332 118.961 119.300 -0.012 0.000 2.989 217 C HA 0.569 5.029 4.460 0.000 0.000 0.397 217 C C -0.248 174.740 174.990 -0.003 0.000 1.022 217 C CA -1.127 57.886 59.018 -0.008 0.000 1.232 217 C CB -0.299 27.431 27.740 -0.017 0.000 1.638 217 C HN 0.517 nan 8.230 nan 0.000 0.534 218 I N 4.795 125.372 120.570 0.011 0.000 2.882 218 I HA 0.333 4.503 4.170 0.000 0.000 0.286 218 I C 0.063 176.199 176.117 0.031 0.000 1.139 218 I CA 0.080 61.395 61.300 0.025 0.000 1.379 218 I CB 0.566 38.589 38.000 0.038 0.000 1.410 218 I HN 0.477 nan 8.210 nan 0.000 0.594 219 L N 4.721 125.973 121.223 0.048 0.000 2.319 219 L HA 0.526 4.866 4.340 0.000 0.000 0.267 219 L C -2.374 174.571 176.870 0.124 0.000 1.011 219 L CA -1.917 52.961 54.840 0.063 0.000 0.818 219 L CB 1.553 43.636 42.059 0.040 0.000 1.316 219 L HN 0.271 nan 8.230 nan 0.000 0.432 220 P HA 0.037 nan 4.420 nan 0.000 0.274 220 P C 0.286 177.726 177.300 0.234 0.000 1.260 220 P CA -0.233 63.011 63.100 0.239 0.000 0.793 220 P CB 0.349 32.216 31.700 0.278 0.000 1.048 221 F N -1.179 118.829 119.950 0.097 0.000 2.206 221 F HA 0.232 4.759 4.527 0.000 0.000 0.298 221 F C 1.300 177.148 175.800 0.081 0.000 1.090 221 F CA 0.993 59.040 58.000 0.079 0.000 1.323 221 F CB -0.864 38.173 39.000 0.061 0.000 1.028 221 F HN 0.234 nan 8.300 nan 0.000 0.492 222 G N 0.204 108.484 108.800 -0.866 0.000 4.757 222 G HA2 0.489 4.449 3.960 0.000 0.000 0.303 222 G HA3 0.489 4.449 3.960 0.000 0.000 0.303 222 G C 0.597 175.291 174.900 -0.343 0.000 1.318 222 G CA -0.049 44.633 45.100 -0.698 0.000 1.020 222 G HN 0.850 nan 8.290 nan 0.000 0.589 223 G N 1.319 110.040 108.800 -0.132 0.000 2.566 223 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 223 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 223 G C -0.860 173.863 174.900 -0.295 0.000 1.225 223 G CA 0.231 45.289 45.100 -0.071 0.000 0.966 223 G HN 0.251 nan 8.290 nan 0.000 0.560 224 P HA -0.015 nan 4.420 nan 0.000 0.215 224 P C 1.927 179.091 177.300 -0.226 0.000 1.157 224 P CA 2.123 64.849 63.100 -0.624 0.000 0.868 224 P CB -0.130 31.195 31.700 -0.625 0.000 0.788 225 K N -0.663 119.590 120.400 -0.246 0.000 2.020 225 K HA -0.124 4.196 4.320 0.000 0.000 0.212 225 K C 2.398 178.855 176.600 -0.237 0.000 1.050 225 K CA 1.868 58.033 56.287 -0.204 0.000 0.929 225 K CB -1.328 31.062 32.500 -0.184 0.000 0.714 225 K HN 0.155 nan 8.250 nan 0.000 0.443 226 G N 0.819 109.346 108.800 -0.454 0.000 2.440 226 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 226 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 226 G C 1.442 176.292 174.900 -0.084 0.000 1.154 226 G CA 1.169 45.853 45.100 -0.693 0.000 0.767 226 G HN 0.380 nan 8.290 nan 0.000 0.552 227 Y N 2.075 122.290 120.300 -0.141 0.000 2.128 227 Y HA -0.071 4.479 4.550 0.000 0.000 0.284 227 Y C 2.683 178.581 175.900 -0.004 0.000 1.154 227 Y CA 1.573 59.665 58.100 -0.013 0.000 1.149 227 Y CB -0.806 37.663 38.460 0.016 0.000 0.976 227 Y HN 0.095 nan 8.280 nan 0.000 0.505 228 G N 0.885 109.419 108.800 -0.443 0.000 2.476 228 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 228 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 228 G C 1.770 176.527 174.900 -0.238 0.000 1.164 228 G CA 1.388 46.213 45.100 -0.459 0.000 0.768 228 G HN 0.490 nan 8.290 nan 0.000 0.560 229 L N 0.656 121.824 121.223 -0.091 0.000 2.012 229 L HA -0.098 4.242 4.340 0.000 0.000 0.210 229 L C 3.433 180.312 176.870 0.015 0.000 1.073 229 L CA 1.210 56.055 54.840 0.009 0.000 0.748 229 L CB -0.462 41.681 42.059 0.141 0.000 0.891 229 L HN 0.311 nan 8.230 nan 0.000 0.431 230 A N -0.464 122.393 122.820 0.060 0.000 1.972 230 A HA -0.182 4.138 4.320 0.000 0.000 0.219 230 A C 2.305 179.890 177.584 0.002 0.000 1.169 230 A CA 1.286 53.365 52.037 0.070 0.000 0.635 230 A CB -0.630 18.462 19.000 0.154 0.000 0.810 230 A HN 0.394 nan 8.150 nan 0.000 0.446 231 L N -0.899 120.271 121.223 -0.089 0.000 2.056 231 L HA -0.158 4.182 4.340 0.000 0.000 0.207 231 L C 2.899 179.721 176.870 -0.080 0.000 1.078 231 L CA 1.468 56.242 54.840 -0.110 0.000 0.749 231 L CB -0.597 41.293 42.059 -0.282 0.000 0.901 231 L HN 0.456 nan 8.230 nan 0.000 0.433 232 A N 0.485 123.253 122.820 -0.087 0.000 1.858 232 A HA -0.227 4.093 4.320 0.000 0.000 0.216 232 A C 2.087 179.647 177.584 -0.040 0.000 1.190 232 A CA 1.668 53.670 52.037 -0.059 0.000 0.617 232 A CB -0.701 18.266 19.000 -0.055 0.000 0.827 232 A HN 0.423 nan 8.150 nan 0.000 0.443 233 I N -0.140 120.412 120.570 -0.030 0.000 2.113 233 I HA -0.247 3.923 4.170 0.000 0.000 0.242 233 I C 1.664 177.760 176.117 -0.036 0.000 1.064 233 I CA 1.335 62.617 61.300 -0.030 0.000 1.320 233 I CB -0.717 37.271 38.000 -0.019 0.000 1.028 233 I HN 0.497 nan 8.210 nan 0.000 0.406 237 S N 1.093 116.757 115.700 -0.061 0.000 2.440 237 S HA -0.073 4.397 4.470 0.000 0.000 0.238 237 S C 1.444 176.002 174.600 -0.070 0.000 1.010 237 S CA 1.678 59.828 58.200 -0.084 0.000 0.972 237 S CB -0.051 63.093 63.200 -0.094 0.000 0.774 237 S HN 0.509 nan 8.310 nan 0.000 0.501 238 A N 0.609 123.400 122.820 -0.048 0.000 2.538 238 A HA 0.399 4.719 4.320 0.000 0.000 0.269 238 A C 1.380 178.950 177.584 -0.024 0.000 1.231 238 A CA -0.424 51.591 52.037 -0.037 0.000 0.948 238 A CB -0.465 18.515 19.000 -0.034 0.000 1.110 238 A HN 0.575 nan 8.150 nan 0.000 0.529 239 I N -3.389 117.168 120.570 -0.022 0.000 3.083 239 I HA 0.063 4.233 4.170 0.000 0.000 0.273 239 I C 1.480 177.594 176.117 -0.005 0.000 1.297 239 I CA 1.120 62.413 61.300 -0.013 0.000 1.452 239 I CB -0.178 37.815 38.000 -0.012 0.000 1.078 239 I HN 0.125 nan 8.210 nan 0.000 0.484 240 G N 0.957 109.755 108.800 -0.002 0.000 2.920 240 G HA2 0.322 4.282 3.960 0.000 0.000 0.208 240 G HA3 0.322 4.282 3.960 0.000 0.000 0.208 240 G C 1.190 176.091 174.900 0.002 0.000 1.159 240 G CA 0.338 45.441 45.100 0.006 0.000 0.784 240 G HN 0.787 nan 8.290 nan 0.000 0.535 241 G N -1.517 107.280 108.800 -0.004 0.000 2.148 241 G HA2 0.168 4.128 3.960 0.000 0.000 0.203 241 G HA3 0.168 4.128 3.960 0.000 0.000 0.203 241 G C 0.564 175.458 174.900 -0.010 0.000 0.993 241 G CA 0.193 45.289 45.100 -0.006 0.000 0.661 241 G HN 1.139 nan 8.290 nan 0.000 0.518 242 A N -0.357 122.454 122.820 -0.015 0.000 2.292 242 A HA 0.670 4.990 4.320 0.000 0.000 0.265 242 A C 0.693 178.265 177.584 -0.021 0.000 1.133 242 A CA 0.061 52.085 52.037 -0.021 0.000 0.807 242 A CB 0.363 19.345 19.000 -0.032 0.000 1.102 242 A HN 0.282 nan 8.150 nan 0.000 0.502 243 E N -1.166 119.020 120.200 -0.024 0.000 2.312 243 E HA 0.487 4.837 4.350 0.000 0.000 0.259 243 E C -0.196 176.391 176.600 -0.022 0.000 1.122 243 E CA -0.188 56.200 56.400 -0.020 0.000 0.922 243 E CB 1.398 31.087 29.700 -0.019 0.000 1.109 243 E HN 0.742 nan 8.360 nan 0.000 0.442 244 V N -3.263 116.642 119.914 -0.016 0.000 3.130 244 V HA 0.866 4.986 4.120 0.000 0.000 0.310 244 V C 0.586 176.677 176.094 -0.006 0.000 1.158 244 V CA -0.096 62.197 62.300 -0.013 0.000 1.029 244 V CB 1.021 32.838 31.823 -0.010 0.000 1.057 244 V HN 0.866 nan 8.190 nan 0.000 0.436 245 G N 2.453 111.253 108.800 -0.000 0.000 2.596 245 G HA2 -0.302 3.658 3.960 0.000 0.000 0.295 245 G HA3 -0.302 3.658 3.960 0.000 0.000 0.295 245 G C 1.024 175.925 174.900 0.002 0.000 1.240 245 G CA 1.415 46.519 45.100 0.007 0.000 0.985 245 G HN 2.472 nan 8.290 nan 0.000 0.555 246 T N -1.005 113.551 114.554 0.003 0.000 3.113 246 T HA 0.141 4.491 4.350 0.000 0.000 0.263 246 T C 1.769 176.466 174.700 -0.005 0.000 1.143 246 T CA 1.748 63.848 62.100 -0.000 0.000 1.090 246 T CB -0.004 68.864 68.868 0.001 0.000 0.922 246 T HN 0.502 nan 8.240 nan 0.000 0.521 247 K N 1.161 121.557 120.400 -0.006 0.000 2.459 247 K HA 0.180 4.500 4.320 0.000 0.000 0.193 247 K C 0.347 176.938 176.600 -0.015 0.000 1.030 247 K CA 0.072 56.353 56.287 -0.010 0.000 1.026 247 K CB 0.003 32.498 32.500 -0.009 0.000 0.809 247 K HN 0.353 nan 8.250 nan 0.000 0.504 248 V N 2.603 122.507 119.914 -0.016 0.000 2.439 248 V HA 0.071 4.191 4.120 0.000 0.000 0.271 248 V C 0.192 176.272 176.094 -0.023 0.000 1.040 248 V CA -0.065 62.221 62.300 -0.023 0.000 1.002 248 V CB 0.519 32.326 31.823 -0.027 0.000 1.000 248 V HN 0.031 nan 8.190 nan 0.000 0.477 249 K N 2.405 122.788 120.400 -0.027 0.000 2.400 249 K HA 0.740 5.060 4.320 0.000 0.000 0.246 249 K C 0.632 177.211 176.600 -0.035 0.000 0.995 249 K CA 0.087 56.358 56.287 -0.028 0.000 0.840 249 K CB 1.796 34.281 32.500 -0.025 0.000 1.293 249 K HN 0.820 nan 8.250 nan 0.000 0.445 250 G N 0.580 109.358 108.800 -0.037 0.000 2.246 250 G HA2 -0.272 3.688 3.960 0.000 0.000 0.273 250 G HA3 -0.272 3.688 3.960 0.000 0.000 0.273 250 G C 0.509 175.379 174.900 -0.050 0.000 1.055 250 G CA 1.045 46.117 45.100 -0.045 0.000 0.851 250 G HN 0.681 nan 8.290 nan 0.000 0.500 251 T N -5.071 109.457 114.554 -0.043 0.000 3.022 251 T HA 0.632 4.982 4.350 0.000 0.000 0.250 251 T C 1.788 176.442 174.700 -0.076 0.000 1.060 251 T CA 1.242 63.321 62.100 -0.034 0.000 1.013 251 T CB 0.665 69.523 68.868 -0.016 0.000 0.982 251 T HN 1.395 nan 8.240 nan 0.000 0.508 252 A N 0.923 123.700 122.820 -0.072 0.000 2.377 252 A HA 0.446 4.766 4.320 0.000 0.000 0.209 252 A C 0.534 178.081 177.584 -0.061 0.000 1.359 252 A CA -0.323 51.663 52.037 -0.085 0.000 1.026 252 A CB 0.194 19.154 19.000 -0.067 0.000 1.224 252 A HN 0.399 nan 8.150 nan 0.000 0.528 253 N N 1.070 119.739 118.700 -0.053 0.000 2.518 253 N HA 0.371 5.111 4.740 0.000 0.000 0.254 253 N C -2.367 173.113 175.510 -0.050 0.000 0.979 253 N CA -2.114 50.910 53.050 -0.044 0.000 0.930 253 N CB 1.908 40.374 38.487 -0.035 0.000 1.152 253 N HN -0.098 nan 8.380 nan 0.000 0.505 254 P HA -0.026 nan 4.420 nan 0.000 0.239 254 P C -0.030 177.236 177.300 -0.056 0.000 1.184 254 P CA 0.906 63.968 63.100 -0.064 0.000 0.760 254 P CB 0.398 32.062 31.700 -0.059 0.000 0.884 255 E N -0.426 119.748 120.200 -0.043 0.000 2.452 255 E HA 0.057 4.407 4.350 0.000 0.000 0.197 255 E C 0.304 176.883 176.600 -0.034 0.000 1.022 255 E CA 0.106 56.484 56.400 -0.036 0.000 0.890 255 E CB 0.240 29.924 29.700 -0.027 0.000 0.918 255 E HN 0.411 nan 8.360 nan 0.000 0.496 256 E N 1.511 121.688 120.200 -0.038 0.000 2.175 256 E HA 0.193 4.543 4.350 0.000 0.000 0.278 256 E C -0.488 176.086 176.600 -0.042 0.000 0.969 256 E CA -0.645 55.734 56.400 -0.035 0.000 0.796 256 E CB 1.426 31.107 29.700 -0.032 0.000 1.104 256 E HN -0.028 nan 8.360 nan 0.000 0.395 257 R N 2.660 123.138 120.500 -0.037 0.000 2.502 257 R HA -0.028 4.312 4.340 0.000 0.000 0.292 257 R C -0.458 175.818 176.300 -0.039 0.000 0.998 257 R CA -0.053 56.024 56.100 -0.038 0.000 1.056 257 R CB 0.222 30.504 30.300 -0.029 0.000 0.939 257 R HN 0.553 nan 8.270 nan 0.000 0.411 258 C N 4.397 123.670 119.300 -0.045 0.000 2.593 258 C HA 0.240 4.700 4.460 0.000 0.000 0.409 258 C C 1.656 176.623 174.990 -0.039 0.000 1.304 258 C CA 0.282 59.273 59.018 -0.046 0.000 2.007 258 C CB 0.092 27.800 27.740 -0.054 0.000 2.614 258 C HN 0.928 nan 8.230 nan 0.000 0.585 259 T N 0.751 115.281 114.554 -0.039 0.000 3.111 259 T HA 0.203 4.553 4.350 0.000 0.000 0.284 259 T C 0.135 174.810 174.700 -0.042 0.000 0.983 259 T CA -0.399 61.680 62.100 -0.035 0.000 0.900 259 T CB -0.186 68.665 68.868 -0.028 0.000 1.132 259 T HN 0.807 nan 8.240 nan 0.000 0.531 260 K N 1.498 121.864 120.400 -0.057 0.000 2.156 260 K HA 0.642 4.962 4.320 0.000 0.000 0.242 260 K C 0.499 177.050 176.600 -0.081 0.000 1.033 260 K CA -0.295 55.946 56.287 -0.077 0.000 0.878 260 K CB -0.240 32.196 32.500 -0.106 0.000 1.057 260 K HN 0.194 nan 8.250 nan 0.000 0.505 261 G N -0.262 108.479 108.800 -0.099 0.000 2.533 261 G HA2 0.523 4.483 3.960 0.000 0.000 0.304 261 G HA3 0.523 4.483 3.960 0.000 0.000 0.304 261 G C -1.528 173.290 174.900 -0.136 0.000 1.263 261 G CA -0.810 44.238 45.100 -0.087 0.000 0.964 261 G HN 0.612 nan 8.290 nan 0.000 0.479 262 D N 0.341 120.675 120.400 -0.110 0.000 2.738 262 D HA 0.399 5.039 4.640 0.000 0.000 0.237 262 D C -0.874 175.286 176.300 -0.234 0.000 1.123 262 D CA -0.311 53.560 54.000 -0.215 0.000 0.856 262 D CB 2.876 43.590 40.800 -0.142 0.000 1.552 262 D HN 0.152 nan 8.370 nan 0.000 0.480 263 L N 1.921 122.919 121.223 -0.374 0.000 2.333 263 L HA 0.455 4.795 4.340 0.000 0.000 0.280 263 L C -1.319 175.275 176.870 -0.459 0.000 1.004 263 L CA -0.707 53.974 54.840 -0.264 0.000 0.820 263 L CB 0.967 42.945 42.059 -0.135 0.000 1.247 263 L HN 0.262 nan 8.230 nan 0.000 0.416 264 F N 5.151 125.105 119.950 0.007 0.000 2.426 264 F HA 0.533 5.060 4.527 0.000 0.000 0.348 264 F C 0.160 175.963 175.800 0.005 0.000 1.124 264 F CA -0.433 57.570 58.000 0.005 0.000 1.008 264 F CB 1.471 40.467 39.000 -0.006 0.000 1.139 264 F HN 0.182 nan 8.300 nan 0.000 0.452 265 I N 2.849 123.506 120.570 0.145 0.000 2.509 265 I HA 0.733 4.903 4.170 0.000 0.000 0.293 265 I C -0.655 175.512 176.117 0.082 0.000 1.020 265 I CA -0.882 60.469 61.300 0.085 0.000 1.088 265 I CB 2.080 40.102 38.000 0.037 0.000 1.267 265 I HN 0.661 nan 8.210 nan 0.000 0.430 266 A N 7.408 130.259 122.820 0.051 0.000 2.343 266 A HA 0.855 5.175 4.320 0.000 0.000 0.308 266 A C -0.898 176.683 177.584 -0.005 0.000 1.092 266 A CA -0.396 51.661 52.037 0.033 0.000 0.751 266 A CB 0.839 19.860 19.000 0.034 0.000 1.203 266 A HN 0.646 nan 8.150 nan 0.000 0.452 267 I N 2.385 122.938 120.570 -0.029 0.000 2.389 267 I HA 0.273 4.443 4.170 0.000 0.000 0.288 267 I C -0.402 175.667 176.117 -0.080 0.000 0.999 267 I CA -0.774 60.482 61.300 -0.073 0.000 1.129 267 I CB 2.014 39.913 38.000 -0.169 0.000 1.288 267 I HN 0.630 nan 8.210 nan 0.000 0.444 268 N N 8.506 127.214 118.700 0.013 0.000 2.462 268 N HA 0.324 5.064 4.740 0.000 0.000 0.242 268 N C -2.007 173.607 175.510 0.173 0.000 1.010 268 N CA -2.367 50.730 53.050 0.078 0.000 0.939 268 N CB 1.527 40.105 38.487 0.151 0.000 1.127 268 N HN 0.209 nan 8.380 nan 0.000 0.509 269 P HA -0.062 nan 4.420 nan 0.000 0.225 269 P C 0.526 177.903 177.300 0.129 0.000 1.148 269 P CA 0.954 63.983 63.100 -0.119 0.000 0.779 269 P CB 0.374 31.701 31.700 -0.622 0.000 0.780 270 E N -1.324 118.964 120.200 0.147 0.000 2.171 270 E HA -0.171 4.179 4.350 0.000 0.000 0.197 270 E C 0.888 177.477 176.600 -0.018 0.000 0.997 270 E CA 1.012 57.452 56.400 0.067 0.000 0.810 270 E CB -0.477 29.247 29.700 0.039 0.000 0.738 270 E HN 0.334 nan 8.360 nan 0.000 0.467 271 F N -0.858 119.082 119.950 -0.017 0.000 2.732 271 F HA 0.177 4.704 4.527 0.000 0.000 0.303 271 F C 0.299 175.753 175.800 -0.576 0.000 1.110 271 F CA 0.192 58.038 58.000 -0.256 0.000 1.355 271 F CB 0.270 39.081 39.000 -0.316 0.000 1.081 271 F HN -0.161 nan 8.300 nan 0.000 0.565 275 K N 0.126 120.582 120.400 0.094 0.000 2.000 275 K HA -0.173 4.147 4.320 0.000 0.000 0.218 275 K C 1.916 178.623 176.600 0.178 0.000 1.053 275 K CA 2.069 58.437 56.287 0.135 0.000 0.946 275 K CB -0.084 32.471 32.500 0.093 0.000 0.723 275 K HN 0.491 nan 8.250 nan 0.000 0.446 276 E N 0.634 120.902 120.200 0.114 0.000 2.085 276 E HA -0.196 4.154 4.350 0.000 0.000 0.194 276 E C 1.937 178.596 176.600 0.098 0.000 0.994 276 E CA 1.478 57.935 56.400 0.095 0.000 0.801 276 E CB -0.155 29.581 29.700 0.059 0.000 0.743 276 E HN 0.574 nan 8.360 nan 0.000 0.453 277 E N 0.164 120.427 120.200 0.105 0.000 2.152 277 E HA -0.152 4.198 4.350 0.000 0.000 0.192 277 E C 2.091 178.759 176.600 0.113 0.000 0.983 277 E CA 0.517 56.970 56.400 0.089 0.000 0.818 277 E CB -0.682 29.065 29.700 0.078 0.000 0.758 277 E HN 0.274 nan 8.360 nan 0.000 0.467 278 F N 2.537 122.497 119.950 0.017 0.000 2.206 278 F HA 0.003 4.530 4.527 0.000 0.000 0.298 278 F C 2.061 177.871 175.800 0.016 0.000 1.090 278 F CA 1.164 59.164 58.000 0.000 0.000 1.323 278 F CB 0.114 39.112 39.000 -0.003 0.000 1.028 278 F HN -0.207 nan 8.300 nan 0.000 0.492 279 K N 0.025 120.442 120.400 0.028 0.000 2.148 279 K HA -0.106 4.214 4.320 0.000 0.000 0.204 279 K C 2.244 178.803 176.600 -0.069 0.000 1.050 279 K CA 1.074 57.335 56.287 -0.044 0.000 0.942 279 K CB -0.133 32.418 32.500 0.085 0.000 0.724 279 K HN 0.292 nan 8.250 nan 0.000 0.446 280 R N 0.862 121.343 120.500 -0.032 0.000 2.075 280 R HA -0.099 4.241 4.340 0.000 0.000 0.232 280 R C 2.300 178.561 176.300 -0.066 0.000 1.126 280 R CA 1.262 57.349 56.100 -0.023 0.000 0.963 280 R CB -0.097 30.205 30.300 0.003 0.000 0.858 280 R HN 0.068 nan 8.270 nan 0.000 0.435 281 K N 0.484 120.813 120.400 -0.118 0.000 2.057 281 K HA -0.110 4.210 4.320 0.000 0.000 0.207 281 K C 2.002 178.477 176.600 -0.209 0.000 1.049 281 K CA 1.139 57.337 56.287 -0.148 0.000 0.931 281 K CB 0.009 32.422 32.500 -0.145 0.000 0.714 281 K HN -0.045 nan 8.250 nan 0.000 0.440 282 V N 2.066 121.769 119.914 -0.350 0.000 2.252 282 V HA -0.331 3.789 4.120 0.000 0.000 0.249 282 V C 1.732 177.774 176.094 -0.087 0.000 1.056 282 V CA 2.231 64.379 62.300 -0.252 0.000 1.022 282 V CB -0.504 31.159 31.823 -0.267 0.000 0.641 282 V HN 0.407 nan 8.190 nan 0.000 0.445 283 D N -0.623 119.764 120.400 -0.022 0.000 2.123 283 D HA -0.195 4.445 4.640 0.000 0.000 0.196 283 D C 2.172 178.452 176.300 -0.033 0.000 0.992 283 D CA 1.567 55.616 54.000 0.082 0.000 0.833 283 D CB -0.262 40.637 40.800 0.165 0.000 0.954 283 D HN 0.641 nan 8.370 nan 0.000 0.455 284 E N 0.095 120.268 120.200 -0.046 0.000 2.058 284 E HA -0.202 4.148 4.350 0.000 0.000 0.194 284 E C 2.145 178.687 176.600 -0.097 0.000 0.997 284 E CA 0.711 57.077 56.400 -0.057 0.000 0.801 284 E CB -0.108 29.563 29.700 -0.049 0.000 0.746 284 E HN 0.099 nan 8.360 nan 0.000 0.450 285 L N 1.018 122.174 121.223 -0.112 0.000 1.976 285 L HA -0.167 4.173 4.340 0.000 0.000 0.209 285 L C 2.288 179.058 176.870 -0.166 0.000 1.071 285 L CA 1.702 56.472 54.840 -0.117 0.000 0.746 285 L CB -0.600 41.395 42.059 -0.107 0.000 0.890 285 L HN 0.237 nan 8.230 nan 0.000 0.432 286 L N -0.651 120.433 121.223 -0.232 0.000 2.201 286 L HA -0.190 4.151 4.340 0.000 0.000 0.212 286 L C 2.209 178.680 176.870 -0.666 0.000 1.105 286 L CA 1.505 56.111 54.840 -0.390 0.000 0.775 286 L CB -0.767 41.064 42.059 -0.380 0.000 0.913 286 L HN 0.427 nan 8.230 nan 0.000 0.440 287 D N 0.243 120.252 120.400 -0.652 0.000 2.084 287 D HA -0.257 4.383 4.640 0.000 0.000 0.196 287 D C 2.107 178.288 176.300 -0.198 0.000 0.985 287 D CA 1.281 55.018 54.000 -0.439 0.000 0.826 287 D CB 0.152 40.880 40.800 -0.119 0.000 0.978 287 D HN 0.256 nan 8.370 nan 0.000 0.456 288 E N -0.039 120.075 120.200 -0.142 0.000 2.065 288 E HA -0.248 4.102 4.350 0.000 0.000 0.201 288 E C 2.211 178.762 176.600 -0.081 0.000 1.016 288 E CA 1.438 57.787 56.400 -0.085 0.000 0.818 288 E CB -0.214 29.443 29.700 -0.071 0.000 0.749 288 E HN 0.419 nan 8.360 nan 0.000 0.453 289 I N 0.503 121.010 120.570 -0.105 0.000 2.113 289 I HA -0.253 3.917 4.170 0.000 0.000 0.238 289 I C 2.553 178.631 176.117 -0.064 0.000 1.070 289 I CA 1.021 62.276 61.300 -0.075 0.000 1.332 289 I CB -0.334 37.625 38.000 -0.068 0.000 1.044 289 I HN 0.067 nan 8.210 nan 0.000 0.402 290 K N 0.803 121.143 120.400 -0.100 0.000 2.520 290 K HA -0.124 4.196 4.320 0.000 0.000 0.197 290 K C 0.916 177.515 176.600 -0.002 0.000 1.043 290 K CA 1.039 57.301 56.287 -0.041 0.000 0.944 290 K CB -0.337 32.142 32.500 -0.036 0.000 0.770 290 K HN 0.441 nan 8.250 nan 0.000 0.480 291 N N -0.142 118.548 118.700 -0.016 0.000 2.143 291 N HA -0.010 4.730 4.740 0.000 0.000 0.222 291 N C -0.307 175.203 175.510 0.000 0.000 1.264 291 N CA 0.017 53.070 53.050 0.005 0.000 0.897 291 N CB 0.834 39.329 38.487 0.013 0.000 1.092 291 N HN 0.049 nan 8.380 nan 0.000 0.516 292 S N 0.490 116.184 115.700 -0.010 0.000 2.596 292 S HA 0.175 4.645 4.470 0.000 0.000 0.260 292 S C 0.373 174.975 174.600 0.003 0.000 1.336 292 S CA -0.320 57.876 58.200 -0.007 0.000 0.993 292 S CB 1.198 64.388 63.200 -0.016 0.000 0.923 292 S HN -0.015 nan 8.310 nan 0.000 0.567 293 E N 2.056 122.259 120.200 0.006 0.000 2.344 293 E HA 0.367 4.717 4.350 0.000 0.000 0.270 293 E C -2.121 174.491 176.600 0.020 0.000 1.021 293 E CA -1.357 55.051 56.400 0.015 0.000 0.887 293 E CB 0.077 29.786 29.700 0.015 0.000 0.997 293 E HN 0.475 nan 8.360 nan 0.000 0.429 294 P HA 0.294 nan 4.420 nan 0.000 0.276 294 P C -1.080 176.267 177.300 0.077 0.000 1.252 294 P CA -0.596 62.539 63.100 0.057 0.000 0.802 294 P CB 0.992 32.741 31.700 0.082 0.000 1.035 295 A N 0.590 123.481 122.820 0.119 0.000 2.267 295 A HA 0.187 4.507 4.320 0.000 0.000 0.271 295 A C 1.404 179.119 177.584 0.219 0.000 1.131 295 A CA -0.196 51.947 52.037 0.177 0.000 0.818 295 A CB -0.326 18.817 19.000 0.238 0.000 1.118 295 A HN 0.706 nan 8.150 nan 0.000 0.501 296 E N 0.240 120.550 120.200 0.184 0.000 1.987 296 E HA -0.167 4.183 4.350 0.000 0.000 0.214 296 E C 1.232 177.856 176.600 0.041 0.000 1.012 296 E CA 1.217 57.670 56.400 0.089 0.000 0.881 296 E CB -0.733 28.997 29.700 0.050 0.000 0.806 296 E HN 0.644 nan 8.360 nan 0.000 0.516 297 G N 0.272 109.020 108.800 -0.086 0.000 3.474 297 G HA2 0.291 4.251 3.960 0.000 0.000 0.269 297 G HA3 0.291 4.251 3.960 0.000 0.000 0.269 297 G C -0.659 174.049 174.900 -0.319 0.000 1.339 297 G CA -0.437 44.538 45.100 -0.209 0.000 1.258 297 G HN 0.056 nan 8.290 nan 0.000 0.560 298 F N -1.061 118.895 119.950 0.009 0.000 2.579 298 F HA 0.541 5.069 4.527 0.000 0.000 0.324 298 F C 0.214 176.020 175.800 0.010 0.000 1.058 298 F CA -1.084 56.922 58.000 0.010 0.000 0.944 298 F CB 2.340 41.347 39.000 0.012 0.000 1.245 298 F HN -0.041 nan 8.300 nan 0.000 0.477 299 E N 2.095 122.461 120.200 0.277 0.000 2.238 299 E HA 0.469 4.819 4.350 0.000 0.000 0.267 299 E C -1.342 175.327 176.600 0.114 0.000 0.887 299 E CA -0.653 55.835 56.400 0.147 0.000 0.769 299 E CB 1.743 31.502 29.700 0.098 0.000 1.187 299 E HN 0.499 nan 8.360 nan 0.000 0.416 300 I N 4.989 125.598 120.570 0.064 0.000 2.395 300 I HA 0.241 4.411 4.170 0.000 0.000 0.289 300 I C -0.258 175.876 176.117 0.029 0.000 1.023 300 I CA -0.249 61.067 61.300 0.026 0.000 1.350 300 I CB 0.498 38.503 38.000 0.008 0.000 1.409 300 I HN 0.331 nan 8.210 nan 0.000 0.507 301 L N 6.840 128.074 121.223 0.019 0.000 2.388 301 L HA 0.592 4.932 4.340 0.000 0.000 0.264 301 L C -0.531 176.345 176.870 0.010 0.000 0.998 301 L CA -0.801 54.050 54.840 0.019 0.000 0.817 301 L CB 2.487 44.556 42.059 0.016 0.000 1.338 301 L HN 0.438 nan 8.230 nan 0.000 0.414 302 I N 2.275 122.852 120.570 0.011 0.000 2.385 302 I HA 0.296 4.466 4.170 0.000 0.000 0.294 302 I C -2.087 173.980 176.117 -0.084 0.000 0.988 302 I CA -1.952 59.353 61.300 0.008 0.000 1.265 302 I CB 1.263 39.291 38.000 0.047 0.000 1.388 302 I HN 0.244 nan 8.210 nan 0.000 0.480 303 P HA -0.036 nan 4.420 nan 0.000 0.259 303 P C 0.796 177.864 177.300 -0.387 0.000 1.163 303 P CA 1.046 63.944 63.100 -0.336 0.000 0.760 303 P CB 0.369 31.695 31.700 -0.624 0.000 0.762 304 G N 2.791 111.452 108.800 -0.230 0.000 2.259 304 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 304 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 304 G C 1.143 175.979 174.900 -0.106 0.000 1.001 304 G CA 0.095 45.092 45.100 -0.172 0.000 0.627 304 G HN 0.503 nan 8.290 nan 0.000 0.501 305 E N 0.107 120.256 120.200 -0.084 0.000 2.072 305 E HA 0.045 4.395 4.350 0.000 0.000 0.191 305 E C 2.519 179.086 176.600 -0.054 0.000 0.985 305 E CA 1.119 57.490 56.400 -0.048 0.000 0.801 305 E CB -0.075 29.614 29.700 -0.019 0.000 0.750 305 E HN 0.657 nan 8.360 nan 0.000 0.452 306 I N 1.197 121.730 120.570 -0.062 0.000 2.127 306 I HA -0.299 3.871 4.170 0.000 0.000 0.241 306 I C 2.089 178.136 176.117 -0.116 0.000 1.075 306 I CA 1.429 62.683 61.300 -0.076 0.000 1.334 306 I CB -0.111 37.845 38.000 -0.074 0.000 1.040 306 I HN 0.037 nan 8.210 nan 0.000 0.405 307 E N 0.414 120.527 120.200 -0.145 0.000 2.118 307 E HA -0.289 4.061 4.350 0.000 0.000 0.195 307 E C 1.978 178.505 176.600 -0.121 0.000 0.992 307 E CA 1.401 57.689 56.400 -0.186 0.000 0.804 307 E CB -0.267 29.334 29.700 -0.164 0.000 0.741 307 E HN 0.519 nan 8.360 nan 0.000 0.458 308 E N 0.974 121.123 120.200 -0.085 0.000 2.077 308 E HA -0.204 4.146 4.350 0.000 0.000 0.193 308 E C 1.960 178.527 176.600 -0.056 0.000 0.989 308 E CA 0.933 57.296 56.400 -0.063 0.000 0.800 308 E CB 0.063 29.732 29.700 -0.050 0.000 0.746 308 E HN 0.143 nan 8.360 nan 0.000 0.452 309 R N 0.171 120.638 120.500 -0.056 0.000 2.090 309 R HA -0.037 4.303 4.340 0.000 0.000 0.228 309 R C 2.267 178.536 176.300 -0.052 0.000 1.110 309 R CA 1.169 57.242 56.100 -0.044 0.000 0.973 309 R CB -0.208 30.070 30.300 -0.036 0.000 0.869 309 R HN 0.191 nan 8.270 nan 0.000 0.440 310 N N 1.278 119.930 118.700 -0.080 0.000 2.043 310 N HA -0.157 4.583 4.740 0.000 0.000 0.193 310 N C 0.844 176.308 175.510 -0.075 0.000 1.037 310 N CA 1.007 54.000 53.050 -0.094 0.000 0.851 310 N CB -0.231 38.160 38.487 -0.160 0.000 1.027 310 N HN 0.167 nan 8.380 nan 0.000 0.422 314 R N 1.015 121.538 120.500 0.038 0.000 2.613 314 R HA 0.180 4.520 4.340 0.000 0.000 0.361 314 R C 1.127 177.508 176.300 0.135 0.000 1.072 314 R CA -0.044 56.116 56.100 0.101 0.000 1.089 314 R CB 0.330 30.682 30.300 0.087 0.000 1.343 314 R HN 0.138 nan 8.270 nan 0.000 0.571 315 K N -0.069 120.379 120.400 0.080 0.000 2.097 315 K HA -0.074 4.246 4.320 0.000 0.000 0.205 315 K C 0.318 176.963 176.600 0.075 0.000 1.050 315 K CA 1.315 57.647 56.287 0.074 0.000 0.938 315 K CB 0.134 32.658 32.500 0.041 0.000 0.718 315 K HN -0.041 nan 8.250 nan 0.000 0.442 316 D N 1.466 121.902 120.400 0.060 0.000 2.323 316 D HA 0.154 4.794 4.640 0.000 0.000 0.239 316 D C 0.461 176.775 176.300 0.024 0.000 1.129 316 D CA 0.941 54.962 54.000 0.035 0.000 0.865 316 D CB 0.361 41.174 40.800 0.022 0.000 0.913 316 D HN 0.530 nan 8.370 nan 0.000 0.517 317 G N 0.708 109.543 108.800 0.059 0.000 2.619 317 G HA2 0.045 4.005 3.960 0.000 0.000 0.686 317 G HA3 0.045 4.005 3.960 0.000 0.000 0.686 317 G C -0.686 174.249 174.900 0.057 0.000 1.256 317 G CA -0.758 44.316 45.100 -0.045 0.000 0.826 317 G HN 0.168 nan 8.290 nan 0.000 0.619 318 F N -1.910 118.050 119.950 0.016 0.000 2.650 318 F HA 0.878 5.405 4.527 0.000 0.000 0.320 318 F C -0.124 175.689 175.800 0.021 0.000 1.091 318 F CA -1.574 56.435 58.000 0.014 0.000 0.962 318 F CB 1.186 40.194 39.000 0.013 0.000 1.363 318 F HN 0.459 nan 8.300 nan 0.000 0.482 319 E N 2.015 122.357 120.200 0.237 0.000 2.313 319 E HA 0.438 4.788 4.350 0.000 0.000 0.276 319 E C -0.594 176.118 176.600 0.187 0.000 1.031 319 E CA -0.168 56.311 56.400 0.132 0.000 0.857 319 E CB 1.762 31.521 29.700 0.099 0.000 1.040 319 E HN 0.720 nan 8.360 nan 0.000 0.408 320 I N -0.855 119.780 120.570 0.108 0.000 2.828 320 I HA 0.436 4.606 4.170 0.000 0.000 0.302 320 I C -0.285 175.888 176.117 0.093 0.000 1.101 320 I CA -1.161 60.217 61.300 0.130 0.000 1.031 320 I CB 2.059 40.140 38.000 0.135 0.000 1.231 320 I HN 0.161 nan 8.210 nan 0.000 0.427 321 D N 3.046 123.505 120.400 0.098 0.000 2.387 321 D HA 0.198 4.838 4.640 0.000 0.000 0.251 321 D C 0.637 176.993 176.300 0.093 0.000 1.141 321 D CA -0.587 53.458 54.000 0.075 0.000 0.987 321 D CB 1.199 42.038 40.800 0.066 0.000 1.116 321 D HN 0.657 nan 8.370 nan 0.000 0.491 322 K N 0.089 120.528 120.400 0.064 0.000 2.097 322 K HA -0.169 4.151 4.320 0.000 0.000 0.206 322 K C 1.588 178.269 176.600 0.135 0.000 1.049 322 K CA 1.254 57.588 56.287 0.078 0.000 0.933 322 K CB -0.422 32.096 32.500 0.031 0.000 0.717 322 K HN 0.482 nan 8.250 nan 0.000 0.442 323 N N 0.132 118.890 118.700 0.097 0.000 2.025 323 N HA -0.193 4.547 4.740 0.000 0.000 0.194 323 N C 1.694 177.264 175.510 0.101 0.000 1.044 323 N CA 1.711 54.814 53.050 0.088 0.000 0.851 323 N CB -0.184 38.341 38.487 0.064 0.000 1.036 323 N HN 0.169 nan 8.380 nan 0.000 0.422 324 L N 0.801 122.089 121.223 0.108 0.000 2.046 324 L HA -0.171 4.169 4.340 0.000 0.000 0.208 324 L C 2.260 179.197 176.870 0.113 0.000 1.077 324 L CA 1.544 56.446 54.840 0.103 0.000 0.747 324 L CB -1.203 40.924 42.059 0.112 0.000 0.896 324 L HN 0.237 nan 8.230 nan 0.000 0.432 325 Y N 0.643 120.965 120.300 0.038 0.000 2.069 325 Y HA -0.395 4.155 4.550 0.000 0.000 0.278 325 Y C 2.446 178.367 175.900 0.035 0.000 1.175 325 Y CA 2.415 60.535 58.100 0.033 0.000 1.134 325 Y CB -0.419 38.057 38.460 0.025 0.000 0.965 325 Y HN 0.376 nan 8.280 nan 0.000 0.498 326 N N 0.274 119.074 118.700 0.166 0.000 2.058 326 N HA -0.203 4.537 4.740 0.000 0.000 0.191 326 N C 1.779 177.281 175.510 -0.013 0.000 1.037 326 N CA 1.952 55.047 53.050 0.074 0.000 0.848 326 N CB -0.679 37.881 38.487 0.122 0.000 1.021 326 N HN 0.584 nan 8.380 nan 0.000 0.422 327 Q N 0.437 120.243 119.800 0.009 0.000 2.077 327 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 327 Q C 2.164 178.141 176.000 -0.037 0.000 0.989 327 Q CA 1.151 56.951 55.803 -0.006 0.000 0.853 327 Q CB -0.314 28.431 28.738 0.012 0.000 0.907 327 Q HN 0.376 nan 8.270 nan 0.000 0.418 328 L N 0.606 121.791 121.223 -0.063 0.000 2.141 328 L HA -0.166 4.174 4.340 0.000 0.000 0.209 328 L C 2.588 179.370 176.870 -0.146 0.000 1.094 328 L CA 0.971 55.758 54.840 -0.088 0.000 0.763 328 L CB -0.448 41.549 42.059 -0.104 0.000 0.908 328 L HN 0.219 nan 8.230 nan 0.000 0.437 329 K N 0.129 120.387 120.400 -0.238 0.000 2.025 329 K HA -0.183 4.137 4.320 0.000 0.000 0.207 329 K C 2.018 178.567 176.600 -0.084 0.000 1.049 329 K CA 1.143 57.299 56.287 -0.219 0.000 0.933 329 K CB 0.120 32.460 32.500 -0.267 0.000 0.714 329 K HN 0.160 nan 8.250 nan 0.000 0.438 330 E N 1.097 121.265 120.200 -0.055 0.000 2.051 330 E HA -0.150 4.200 4.350 0.000 0.000 0.192 330 E C 2.125 178.719 176.600 -0.011 0.000 0.991 330 E CA 0.923 57.310 56.400 -0.020 0.000 0.799 330 E CB -0.242 29.453 29.700 -0.009 0.000 0.748 330 E HN 0.368 nan 8.360 nan 0.000 0.449 331 I N 0.422 120.984 120.570 -0.013 0.000 2.145 331 I HA -0.401 3.769 4.170 0.000 0.000 0.244 331 I C 2.603 178.731 176.117 0.017 0.000 1.075 331 I CA 1.142 62.446 61.300 0.007 0.000 1.332 331 I CB -0.340 37.658 38.000 -0.003 0.000 1.033 331 I HN 0.173 nan 8.210 nan 0.000 0.410 332 C N 0.037 119.342 119.300 0.008 0.000 2.446 332 C HA -0.128 4.332 4.460 0.000 0.000 0.277 332 C C 2.678 177.681 174.990 0.022 0.000 1.275 332 C CA 0.649 59.687 59.018 0.032 0.000 1.727 332 C CB -1.422 26.352 27.740 0.058 0.000 2.010 332 C HN 0.537 nan 8.230 nan 0.000 0.486 333 N N 1.045 119.749 118.700 0.007 0.000 2.043 333 N HA -0.147 4.593 4.740 0.000 0.000 0.193 333 N C 1.704 177.213 175.510 -0.001 0.000 1.037 333 N CA 1.715 54.767 53.050 0.004 0.000 0.851 333 N CB -0.398 38.089 38.487 0.001 0.000 1.027 333 N HN 0.711 nan 8.380 nan 0.000 0.422 334 E N 0.222 120.420 120.200 -0.003 0.000 2.401 334 E HA -0.117 4.233 4.350 0.000 0.000 0.199 334 E C 1.361 177.940 176.600 -0.034 0.000 1.023 334 E CA 0.619 57.012 56.400 -0.012 0.000 0.859 334 E CB -0.147 29.552 29.700 -0.001 0.000 0.780 334 E HN 0.406 nan 8.360 nan 0.000 0.523 335 L N -0.166 121.038 121.223 -0.032 0.000 2.693 335 L HA 0.329 4.669 4.340 0.000 0.000 0.235 335 L C 1.350 178.200 176.870 -0.033 0.000 1.127 335 L CA 0.189 54.992 54.840 -0.062 0.000 0.914 335 L CB 0.550 42.568 42.059 -0.069 0.000 1.193 335 L HN 0.331 nan 8.230 nan 0.000 0.502 336 G N 0.632 109.424 108.800 -0.013 0.000 2.168 336 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 336 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 336 G C 0.343 175.253 174.900 0.016 0.000 0.977 336 G CA 0.297 45.395 45.100 -0.003 0.000 0.659 336 G HN 0.240 nan 8.290 nan 0.000 0.533 337 L N -0.497 120.751 121.223 0.041 0.000 2.490 337 L HA 0.556 4.896 4.340 0.000 0.000 0.245 337 L C 0.636 177.553 176.870 0.078 0.000 1.185 337 L CA -0.827 54.067 54.840 0.091 0.000 0.813 337 L CB 0.539 42.707 42.059 0.181 0.000 1.233 337 L HN 0.166 nan 8.230 nan 0.000 0.489 338 N N 0.091 118.842 118.700 0.084 0.000 2.504 338 N HA 0.153 4.893 4.740 0.000 0.000 0.280 338 N C 0.251 175.797 175.510 0.059 0.000 1.052 338 N CA -0.468 52.602 53.050 0.033 0.000 0.887 338 N CB 1.148 39.617 38.487 -0.029 0.000 1.323 338 N HN 0.544 nan 8.380 nan 0.000 0.509 339 I N 3.231 123.858 120.570 0.094 0.000 2.381 339 I HA -0.203 3.967 4.170 0.000 0.000 0.255 339 I C 1.359 177.540 176.117 0.105 0.000 1.140 339 I CA 1.676 63.056 61.300 0.134 0.000 1.404 339 I CB -0.034 37.917 38.000 -0.081 0.000 1.075 339 I HN 0.685 nan 8.210 nan 0.000 0.433 340 E N -0.095 120.120 120.200 0.025 0.000 2.418 340 E HA -0.162 4.188 4.350 0.000 0.000 0.197 340 E C 1.370 177.905 176.600 -0.109 0.000 1.026 340 E CA 0.733 57.135 56.400 0.004 0.000 0.862 340 E CB -0.079 29.626 29.700 0.009 0.000 0.799 340 E HN 0.522 nan 8.360 nan 0.000 0.518 341 D N -0.785 119.435 120.400 -0.300 0.000 2.312 341 D HA -0.098 4.542 4.640 0.000 0.000 0.211 341 D C 0.752 176.702 176.300 -0.583 0.000 0.964 341 D CA 1.034 54.708 54.000 -0.542 0.000 0.877 341 D CB 0.193 40.481 40.800 -0.853 0.000 0.924 341 D HN 0.408 nan 8.370 nan 0.000 0.515 342 Y N -0.884 119.410 120.300 -0.010 0.000 2.585 342 Y HA 0.355 4.905 4.550 0.000 0.000 0.272 342 Y C 1.105 176.996 175.900 -0.015 0.000 1.119 342 Y CA -0.258 57.829 58.100 -0.021 0.000 1.255 342 Y CB 0.989 39.428 38.460 -0.036 0.000 1.284 342 Y HN -0.233 nan 8.280 nan 0.000 0.499 343 I N 2.908 123.576 120.570 0.163 0.000 2.620 343 I HA 0.162 4.332 4.170 0.000 0.000 0.280 343 I C -0.252 175.926 176.117 0.102 0.000 1.143 343 I CA -0.433 60.948 61.300 0.135 0.000 1.163 343 I CB 0.094 38.234 38.000 0.233 0.000 1.461 343 I HN 0.188 nan 8.210 nan 0.000 0.530 344 E N 0.000 120.224 120.200 0.040 0.000 2.725 344 E HA 0.000 4.350 4.350 0.000 0.000 0.291 344 E CA 0.000 56.409 56.400 0.015 0.000 0.976 344 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440