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 1v1f_1_A DATA FIRST_RESID 15 DATA SEQUENCE RPPGYEDPEL LASVTPFTVE EVEALYELFK KLSSSIIDDG LIHKEEFQLA DATA SEQUENCE LFRNRNRRNL FADRIFDVFD VKRNGVIEFG EFVRSLGVFH PSAPVHEKVK DATA SEQUENCE FAFKLYDLRQ TGFIEREELK EMVVALLHES ELVLSEDMIE VMVDKAFVQA DATA SEQUENCE DRKNDGKIDI DEWKDFVSLN PSLIKNMTLP YLKDINRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.206 176.300 -0.157 0.000 0.893 15 R CA 0.000 55.968 56.100 -0.221 0.000 0.921 15 R CB 0.000 30.218 30.300 -0.138 0.000 0.687 16 P HA 0.559 nan 4.420 nan 0.000 0.283 16 P C -2.562 174.782 177.300 0.073 0.000 1.278 16 P CA -1.544 61.550 63.100 -0.009 0.000 0.834 16 P CB 0.244 31.953 31.700 0.015 0.000 1.150 17 P HA 0.064 nan 4.420 nan 0.000 0.267 17 P C 0.806 178.177 177.300 0.118 0.000 1.200 17 P CA 0.715 63.869 63.100 0.091 0.000 0.772 17 P CB 0.029 31.773 31.700 0.072 0.000 0.855 18 G N 0.819 109.684 108.800 0.107 0.000 2.175 18 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.265 18 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.265 18 G C 0.005 174.954 174.900 0.082 0.000 0.979 18 G CA 0.417 45.576 45.100 0.098 0.000 0.663 18 G HN 0.699 nan 8.290 nan 0.000 0.533 19 Y N 1.310 121.598 120.300 -0.021 0.000 2.425 19 Y HA 0.510 5.059 4.550 -0.002 0.000 0.331 19 Y C 0.305 176.180 175.900 -0.043 0.000 1.157 19 Y CA -0.333 57.726 58.100 -0.068 0.000 1.372 19 Y CB 0.782 39.209 38.460 -0.056 0.000 1.253 19 Y HN 0.302 nan 8.280 nan 0.000 0.536 20 E N 5.720 125.392 120.200 -0.878 0.000 2.255 20 E HA 0.118 4.467 4.350 -0.001 0.000 0.256 20 E C -1.412 174.644 176.600 -0.906 0.000 0.887 20 E CA -0.865 55.109 56.400 -0.710 0.000 0.782 20 E CB 0.600 30.158 29.700 -0.236 0.000 1.214 20 E HN 0.707 nan 8.360 nan 0.000 0.417 21 D N 6.073 125.961 120.400 -0.854 0.000 2.662 21 D HA -0.076 4.563 4.640 -0.001 0.000 0.233 21 D C -1.318 174.879 176.300 -0.172 0.000 1.129 21 D CA -0.940 52.856 54.000 -0.341 0.000 0.851 21 D CB 1.270 42.007 40.800 -0.106 0.000 1.152 21 D HN 0.367 nan 8.370 nan 0.000 0.507 22 P HA -0.133 nan 4.420 nan 0.000 0.218 22 P C 1.172 178.474 177.300 0.003 0.000 1.149 22 P CA 0.806 63.908 63.100 0.004 0.000 0.817 22 P CB 0.337 32.069 31.700 0.054 0.000 0.785 23 E N -0.762 119.440 120.200 0.003 0.000 2.171 23 E HA -0.193 4.156 4.350 -0.001 0.000 0.197 23 E C 1.885 178.475 176.600 -0.016 0.000 0.997 23 E CA 0.628 57.029 56.400 0.003 0.000 0.810 23 E CB -0.526 29.179 29.700 0.008 0.000 0.738 23 E HN 0.015 nan 8.360 nan 0.000 0.467 24 L N 0.293 121.491 121.223 -0.041 0.000 1.988 24 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 24 L C 1.968 178.802 176.870 -0.059 0.000 1.071 24 L CA 1.621 56.427 54.840 -0.057 0.000 0.744 24 L CB -0.690 41.318 42.059 -0.085 0.000 0.893 24 L HN 0.209 nan 8.230 nan 0.000 0.433 25 L N -0.623 120.559 121.223 -0.069 0.000 1.994 25 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 25 L C 2.677 179.538 176.870 -0.015 0.000 1.071 25 L CA 1.454 56.253 54.840 -0.069 0.000 0.745 25 L CB -0.978 41.014 42.059 -0.112 0.000 0.892 25 L HN 0.366 nan 8.230 nan 0.000 0.431 26 A N -0.226 122.602 122.820 0.014 0.000 1.954 26 A HA -0.364 3.955 4.320 -0.001 0.000 0.222 26 A C 2.452 180.034 177.584 -0.004 0.000 1.199 26 A CA 2.698 54.758 52.037 0.037 0.000 0.657 26 A CB -1.001 18.021 19.000 0.036 0.000 0.823 26 A HN 0.540 nan 8.150 nan 0.000 0.463 27 S N -1.045 114.641 115.700 -0.023 0.000 2.562 27 S HA 0.112 4.581 4.470 -0.001 0.000 0.221 27 S C 1.172 175.739 174.600 -0.056 0.000 0.975 27 S CA 1.046 59.224 58.200 -0.037 0.000 0.918 27 S CB -0.240 62.941 63.200 -0.032 0.000 0.772 27 S HN 1.136 nan 8.310 nan 0.000 0.531 28 V N -0.537 119.338 119.914 -0.065 0.000 3.346 28 V HA 0.442 4.562 4.120 -0.001 0.000 0.309 28 V C 0.341 176.371 176.094 -0.107 0.000 1.457 28 V CA 0.210 62.462 62.300 -0.080 0.000 1.069 28 V CB -0.676 31.102 31.823 -0.076 0.000 0.944 28 V HN 0.599 nan 8.190 nan 0.000 0.449 29 T N -3.911 110.570 114.554 -0.122 0.000 2.896 29 T HA 0.621 4.970 4.350 -0.001 0.000 0.297 29 T C -2.256 172.258 174.700 -0.309 0.000 1.108 29 T CA -1.403 60.569 62.100 -0.213 0.000 1.004 29 T CB 1.926 70.714 68.868 -0.132 0.000 1.159 29 T HN -0.057 nan 8.240 nan 0.000 0.499 30 P HA 0.007 nan 4.420 nan 0.000 0.218 30 P C 0.337 177.258 177.300 -0.631 0.000 1.146 30 P CA 0.931 63.576 63.100 -0.758 0.000 0.820 30 P CB -0.235 30.613 31.700 -1.420 0.000 0.778 31 F N -0.154 119.645 119.950 -0.250 0.000 2.456 31 F HA 0.158 4.684 4.527 -0.001 0.000 0.306 31 F C 1.708 177.468 175.800 -0.067 0.000 1.278 31 F CA -0.147 57.785 58.000 -0.113 0.000 1.264 31 F CB -0.271 38.697 39.000 -0.053 0.000 1.253 31 F HN -0.208 nan 8.300 nan 0.000 0.554 32 T N -3.046 111.648 114.554 0.234 0.000 2.930 32 T HA 0.362 4.711 4.350 -0.001 0.000 0.290 32 T C 0.602 175.371 174.700 0.114 0.000 1.052 32 T CA -0.905 61.269 62.100 0.124 0.000 1.017 32 T CB 1.411 70.339 68.868 0.099 0.000 1.137 32 T HN 0.279 nan 8.240 nan 0.000 0.511 33 V N 1.442 121.404 119.914 0.079 0.000 2.277 33 V HA -0.255 3.864 4.120 -0.001 0.000 0.253 33 V C 2.622 178.765 176.094 0.081 0.000 1.067 33 V CA 2.526 64.869 62.300 0.072 0.000 1.047 33 V CB -1.101 30.756 31.823 0.057 0.000 0.649 33 V HN 0.944 nan 8.190 nan 0.000 0.447 34 E N -0.161 120.087 120.200 0.079 0.000 2.106 34 E HA -0.171 4.179 4.350 -0.001 0.000 0.192 34 E C 2.154 178.803 176.600 0.082 0.000 0.984 34 E CA 1.272 57.720 56.400 0.079 0.000 0.806 34 E CB -0.286 29.457 29.700 0.072 0.000 0.750 34 E HN 0.710 nan 8.360 nan 0.000 0.458 35 E N 0.336 120.587 120.200 0.085 0.000 2.072 35 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 35 E C 2.137 178.725 176.600 -0.020 0.000 0.985 35 E CA 1.111 57.538 56.400 0.046 0.000 0.801 35 E CB -0.065 29.704 29.700 0.115 0.000 0.750 35 E HN 0.045 nan 8.360 nan 0.000 0.452 36 V N 1.703 121.632 119.914 0.025 0.000 2.220 36 V HA -0.315 3.804 4.120 -0.001 0.000 0.246 36 V C 2.147 178.355 176.094 0.191 0.000 1.049 36 V CA 2.134 64.472 62.300 0.064 0.000 1.003 36 V CB -0.614 31.263 31.823 0.091 0.000 0.634 36 V HN 0.246 nan 8.190 nan 0.000 0.444 37 E N -0.066 120.229 120.200 0.157 0.000 2.136 37 E HA -0.346 4.003 4.350 -0.001 0.000 0.208 37 E C 2.239 178.950 176.600 0.184 0.000 1.035 37 E CA 1.794 58.294 56.400 0.166 0.000 0.838 37 E CB -0.402 29.369 29.700 0.117 0.000 0.748 37 E HN 0.624 nan 8.360 nan 0.000 0.459 38 A N 0.495 123.395 122.820 0.134 0.000 1.902 38 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 38 A C 2.143 179.822 177.584 0.159 0.000 1.181 38 A CA 1.103 53.212 52.037 0.119 0.000 0.623 38 A CB -0.525 18.525 19.000 0.084 0.000 0.818 38 A HN 0.170 nan 8.150 nan 0.000 0.443 39 L N -1.945 119.384 121.223 0.177 0.000 2.275 39 L HA -0.154 4.185 4.340 -0.001 0.000 0.215 39 L C 2.436 179.631 176.870 0.542 0.000 1.119 39 L CA 0.926 55.948 54.840 0.304 0.000 0.790 39 L CB -0.481 41.669 42.059 0.152 0.000 0.919 39 L HN 0.539 nan 8.230 nan 0.000 0.443 40 Y N 1.099 121.564 120.300 0.274 0.000 2.128 40 Y HA -0.272 4.277 4.550 -0.001 0.000 0.284 40 Y C 2.571 178.493 175.900 0.037 0.000 1.154 40 Y CA 1.494 59.567 58.100 -0.044 0.000 1.149 40 Y CB -0.078 38.215 38.460 -0.280 0.000 0.976 40 Y HN 0.144 nan 8.280 nan 0.000 0.505 41 E N 0.134 120.344 120.200 0.017 0.000 2.070 41 E HA -0.241 4.108 4.350 -0.001 0.000 0.197 41 E C 2.301 178.852 176.600 -0.081 0.000 1.004 41 E CA 1.584 57.931 56.400 -0.089 0.000 0.805 41 E CB -0.959 28.743 29.700 0.003 0.000 0.744 41 E HN 0.562 nan 8.360 nan 0.000 0.451 42 L N -0.151 121.106 121.223 0.057 0.000 2.093 42 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 42 L C 2.254 179.128 176.870 0.007 0.000 1.085 42 L CA 1.411 56.299 54.840 0.079 0.000 0.755 42 L CB -0.553 41.628 42.059 0.204 0.000 0.904 42 L HN 0.015 nan 8.230 nan 0.000 0.435 43 F N 0.793 120.686 119.950 -0.095 0.000 2.102 43 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 43 F C 2.302 177.923 175.800 -0.299 0.000 1.105 43 F CA 1.943 59.780 58.000 -0.272 0.000 1.239 43 F CB -0.277 38.717 39.000 -0.009 0.000 0.991 43 F HN 0.045 nan 8.300 nan 0.000 0.474 44 K N 0.282 120.439 120.400 -0.406 0.000 2.020 44 K HA -0.245 4.074 4.320 -0.001 0.000 0.212 44 K C 2.174 178.572 176.600 -0.337 0.000 1.050 44 K CA 1.796 57.818 56.287 -0.441 0.000 0.929 44 K CB -0.426 31.791 32.500 -0.472 0.000 0.714 44 K HN 0.244 nan 8.250 nan 0.000 0.443 45 K N 0.983 121.230 120.400 -0.254 0.000 2.015 45 K HA -0.180 4.139 4.320 -0.001 0.000 0.216 45 K C 2.149 178.619 176.600 -0.217 0.000 1.052 45 K CA 1.762 57.936 56.287 -0.187 0.000 0.937 45 K CB -0.430 31.994 32.500 -0.125 0.000 0.719 45 K HN 0.210 nan 8.250 nan 0.000 0.446 46 L N 0.478 121.532 121.223 -0.281 0.000 2.465 46 L HA -0.031 4.309 4.340 -0.001 0.000 0.224 46 L C 1.766 178.449 176.870 -0.311 0.000 1.145 46 L CA 0.827 55.518 54.840 -0.249 0.000 0.834 46 L CB -0.354 41.585 42.059 -0.201 0.000 0.944 46 L HN 0.093 nan 8.230 nan 0.000 0.451 47 S N -2.080 113.328 115.700 -0.486 0.000 2.575 47 S HA 0.139 4.608 4.470 -0.001 0.000 0.237 47 S C 1.206 175.677 174.600 -0.215 0.000 0.975 47 S CA 0.096 58.014 58.200 -0.469 0.000 0.960 47 S CB 0.430 63.044 63.200 -0.977 0.000 0.822 47 S HN 0.441 nan 8.310 nan 0.000 0.472 48 S N 0.547 116.145 115.700 -0.169 0.000 2.612 48 S HA 0.070 4.539 4.470 -0.001 0.000 0.278 48 S C 1.688 176.243 174.600 -0.075 0.000 1.082 48 S CA 0.758 58.895 58.200 -0.105 0.000 1.185 48 S CB -0.451 62.676 63.200 -0.121 0.000 1.077 48 S HN 0.523 nan 8.310 nan 0.000 0.585 49 S N 2.017 117.669 115.700 -0.079 0.000 2.429 49 S HA -0.217 4.252 4.470 -0.001 0.000 0.251 49 S C 1.486 176.062 174.600 -0.039 0.000 1.104 49 S CA 2.131 60.299 58.200 -0.054 0.000 1.130 49 S CB -0.663 62.512 63.200 -0.042 0.000 1.000 49 S HN 0.710 nan 8.310 nan 0.000 0.449 50 I N -0.403 120.145 120.570 -0.036 0.000 4.046 50 I HA 0.371 4.540 4.170 -0.001 0.000 0.285 50 I C 0.160 176.244 176.117 -0.056 0.000 1.183 50 I CA -0.121 61.155 61.300 -0.040 0.000 1.337 50 I CB 0.579 38.557 38.000 -0.036 0.000 1.478 50 I HN 0.244 nan 8.210 nan 0.000 0.452 51 I N 0.039 120.573 120.570 -0.061 0.000 2.797 51 I HA 0.326 4.495 4.170 -0.001 0.000 0.307 51 I C -0.843 175.263 176.117 -0.019 0.000 1.033 51 I CA -0.337 60.926 61.300 -0.062 0.000 1.071 51 I CB 1.784 39.703 38.000 -0.136 0.000 1.255 51 I HN 0.015 nan 8.210 nan 0.000 0.445 52 D N 3.195 123.593 120.400 -0.003 0.000 2.502 52 D HA 0.167 4.806 4.640 -0.001 0.000 0.301 52 D C -0.622 175.701 176.300 0.038 0.000 1.202 52 D CA -0.101 53.902 54.000 0.004 0.000 0.878 52 D CB 0.577 41.370 40.800 -0.011 0.000 1.062 52 D HN 0.598 nan 8.370 nan 0.000 0.499 53 D N 0.062 120.507 120.400 0.075 0.000 2.535 53 D HA 0.172 4.811 4.640 -0.001 0.000 0.229 53 D C 1.363 177.749 176.300 0.142 0.000 1.238 53 D CA -0.308 53.759 54.000 0.111 0.000 0.824 53 D CB 0.089 40.975 40.800 0.144 0.000 1.045 53 D HN 0.351 nan 8.370 nan 0.000 0.500 54 G N 0.689 109.574 108.800 0.141 0.000 2.233 54 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.270 54 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.270 54 G C -0.169 174.941 174.900 0.350 0.000 1.011 54 G CA 0.596 45.845 45.100 0.249 0.000 0.762 54 G HN 0.443 nan 8.290 nan 0.000 0.511 55 L N -0.414 120.934 121.223 0.208 0.000 2.401 55 L HA 0.555 4.894 4.340 -0.001 0.000 0.266 55 L C 0.459 177.374 176.870 0.074 0.000 0.991 55 L CA -1.213 53.749 54.840 0.203 0.000 0.818 55 L CB 2.071 44.184 42.059 0.090 0.000 1.321 55 L HN -0.050 nan 8.230 nan 0.000 0.413 56 I N 2.798 123.404 120.570 0.059 0.000 2.294 56 I HA 0.171 4.340 4.170 -0.001 0.000 0.295 56 I C 0.356 176.549 176.117 0.127 0.000 1.098 56 I CA -0.404 60.919 61.300 0.039 0.000 1.277 56 I CB 0.023 38.031 38.000 0.013 0.000 1.434 56 I HN 0.481 nan 8.210 nan 0.000 0.498 57 H N 6.031 125.186 119.070 0.142 0.000 2.690 57 H HA 0.031 4.586 4.556 -0.001 0.000 0.365 57 H C 1.059 176.474 175.328 0.145 0.000 1.142 57 H CA 0.100 56.241 56.048 0.155 0.000 1.417 57 H CB 1.677 31.480 29.762 0.069 0.000 1.446 57 H HN 0.566 nan 8.280 nan 0.000 0.599 58 K N 2.946 123.352 120.400 0.010 0.000 2.057 58 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 58 K C 1.244 177.798 176.600 -0.075 0.000 1.049 58 K CA 1.831 57.856 56.287 -0.436 0.000 0.931 58 K CB -0.048 31.718 32.500 -1.223 0.000 0.714 58 K HN 0.712 nan 8.250 nan 0.000 0.440 59 E N 1.116 121.302 120.200 -0.022 0.000 2.172 59 E HA -0.279 4.070 4.350 -0.001 0.000 0.213 59 E C 1.739 178.390 176.600 0.085 0.000 1.051 59 E CA 2.273 58.690 56.400 0.029 0.000 0.860 59 E CB -0.462 29.252 29.700 0.023 0.000 0.755 59 E HN 0.613 nan 8.360 nan 0.000 0.462 60 E N -0.410 119.871 120.200 0.134 0.000 2.371 60 E HA -0.049 4.300 4.350 -0.001 0.000 0.194 60 E C 1.612 178.353 176.600 0.236 0.000 1.012 60 E CA 0.186 56.671 56.400 0.142 0.000 0.860 60 E CB -0.083 29.683 29.700 0.111 0.000 0.811 60 E HN 0.169 nan 8.360 nan 0.000 0.502 61 F N 2.346 122.353 119.950 0.095 0.000 2.128 61 F HA -0.127 4.399 4.527 -0.002 0.000 0.295 61 F C 2.101 177.952 175.800 0.086 0.000 1.100 61 F CA 1.334 59.412 58.000 0.130 0.000 1.260 61 F CB -0.413 38.761 39.000 0.291 0.000 1.009 61 F HN -0.062 nan 8.300 nan 0.000 0.476 62 Q N -0.189 119.708 119.800 0.161 0.000 1.978 62 Q HA -0.312 4.027 4.340 -0.001 0.000 0.211 62 Q C 2.105 178.166 176.000 0.103 0.000 1.013 62 Q CA 2.267 58.116 55.803 0.076 0.000 0.869 62 Q CB -1.055 27.729 28.738 0.077 0.000 0.953 62 Q HN 0.318 nan 8.270 nan 0.000 0.415 63 L N 0.536 121.845 121.223 0.142 0.000 1.978 63 L HA -0.322 4.017 4.340 -0.001 0.000 0.235 63 L C 2.340 179.182 176.870 -0.047 0.000 1.094 63 L CA 2.536 57.455 54.840 0.132 0.000 0.814 63 L CB -1.281 40.822 42.059 0.074 0.000 0.911 63 L HN 0.350 nan 8.230 nan 0.000 0.442 64 A N -1.395 121.388 122.820 -0.061 0.000 1.997 64 A HA -0.240 4.079 4.320 -0.001 0.000 0.221 64 A C 2.288 179.778 177.584 -0.158 0.000 1.172 64 A CA 2.307 54.278 52.037 -0.109 0.000 0.645 64 A CB -0.856 18.122 19.000 -0.037 0.000 0.813 64 A HN 0.556 nan 8.150 nan 0.000 0.454 65 L N -2.115 118.994 121.223 -0.190 0.000 2.162 65 L HA -0.036 4.303 4.340 -0.001 0.000 0.205 65 L C 2.508 179.359 176.870 -0.032 0.000 1.086 65 L CA 1.385 56.117 54.840 -0.180 0.000 0.778 65 L CB -0.532 41.351 42.059 -0.294 0.000 0.928 65 L HN 0.675 nan 8.230 nan 0.000 0.446 66 F N 0.440 120.336 119.950 -0.090 0.000 2.134 66 F HA -0.180 4.346 4.527 -0.002 0.000 0.299 66 F C 2.523 178.296 175.800 -0.044 0.000 1.097 66 F CA 0.867 58.836 58.000 -0.053 0.000 1.264 66 F CB 0.012 38.987 39.000 -0.042 0.000 1.001 66 F HN -0.097 nan 8.300 nan 0.000 0.479 67 R N 1.713 121.836 120.500 -0.628 0.000 1.966 67 R HA -0.094 4.245 4.340 -0.001 0.000 0.170 67 R C 0.507 176.635 176.300 -0.288 0.000 1.036 67 R CA 1.067 56.783 56.100 -0.639 0.000 1.316 67 R CB -1.853 28.133 30.300 -0.523 0.000 0.696 67 R HN 0.378 nan 8.270 nan 0.000 0.572 68 N N 3.255 121.834 118.700 -0.201 0.000 2.543 68 N HA -0.065 4.674 4.740 -0.001 0.000 0.289 68 N C -0.519 174.933 175.510 -0.095 0.000 1.223 68 N CA -0.017 52.957 53.050 -0.126 0.000 1.080 68 N CB -0.516 37.910 38.487 -0.101 0.000 1.450 68 N HN 0.189 nan 8.380 nan 0.000 0.501 69 R N 0.865 121.320 120.500 -0.074 0.000 2.494 69 R HA -0.036 4.303 4.340 -0.001 0.000 0.291 69 R C -0.374 175.908 176.300 -0.029 0.000 0.953 69 R CA 0.204 56.283 56.100 -0.034 0.000 1.098 69 R CB 0.261 30.561 30.300 -0.000 0.000 0.911 69 R HN 0.403 nan 8.270 nan 0.000 0.407 70 N N 2.130 120.811 118.700 -0.030 0.000 2.871 70 N HA 0.182 4.921 4.740 -0.001 0.000 0.204 70 N C 0.681 176.198 175.510 0.011 0.000 1.233 70 N CA 0.041 53.084 53.050 -0.011 0.000 1.124 70 N CB 0.266 38.726 38.487 -0.046 0.000 1.414 70 N HN 0.452 nan 8.380 nan 0.000 0.511 71 R N 0.250 120.748 120.500 -0.003 0.000 1.841 71 R HA 0.243 4.582 4.340 -0.001 0.000 0.157 71 R C -0.019 176.345 176.300 0.108 0.000 1.339 71 R CA 0.474 56.611 56.100 0.061 0.000 1.482 71 R CB -0.271 30.085 30.300 0.093 0.000 0.808 71 R HN 0.137 nan 8.270 nan 0.000 0.551 72 R N 0.150 120.752 120.500 0.170 0.000 2.561 72 R HA 0.168 4.507 4.340 -0.001 0.000 0.266 72 R C 0.311 176.768 176.300 0.261 0.000 1.091 72 R CA -0.399 55.847 56.100 0.244 0.000 0.927 72 R CB 0.511 31.020 30.300 0.349 0.000 1.240 72 R HN 0.244 nan 8.270 nan 0.000 0.449 73 N N 1.996 120.791 118.700 0.158 0.000 2.139 73 N HA -0.207 4.532 4.740 -0.001 0.000 0.199 73 N C 0.821 176.320 175.510 -0.019 0.000 1.003 73 N CA 1.994 55.084 53.050 0.068 0.000 0.892 73 N CB 0.099 38.615 38.487 0.049 0.000 1.039 73 N HN 0.563 nan 8.380 nan 0.000 0.461 74 L N -1.461 119.683 121.223 -0.131 0.000 2.611 74 L HA 0.163 4.502 4.340 -0.001 0.000 0.229 74 L C 0.414 176.749 176.870 -0.891 0.000 1.137 74 L CA 0.025 54.542 54.840 -0.537 0.000 0.901 74 L CB -0.041 41.565 42.059 -0.756 0.000 1.098 74 L HN -0.012 nan 8.230 nan 0.000 0.456 75 F N -1.425 118.592 119.950 0.111 0.000 2.856 75 F HA 0.375 4.901 4.527 -0.001 0.000 0.338 75 F C 2.069 177.970 175.800 0.168 0.000 1.100 75 F CA 0.028 58.117 58.000 0.149 0.000 1.150 75 F CB -0.066 39.041 39.000 0.178 0.000 1.101 75 F HN -0.071 nan 8.300 nan 0.000 0.548 76 A N 0.064 123.012 122.820 0.213 0.000 1.972 76 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 76 A C 1.885 179.646 177.584 0.295 0.000 1.169 76 A CA 2.143 54.297 52.037 0.196 0.000 0.635 76 A CB -0.476 18.566 19.000 0.071 0.000 0.810 76 A HN 0.203 nan 8.150 nan 0.000 0.446 77 D N -0.926 119.587 120.400 0.188 0.000 2.224 77 D HA -0.052 4.587 4.640 -0.001 0.000 0.205 77 D C 2.216 178.680 176.300 0.274 0.000 0.965 77 D CA 0.600 54.716 54.000 0.195 0.000 0.852 77 D CB -0.078 40.764 40.800 0.070 0.000 0.947 77 D HN 0.239 nan 8.370 nan 0.000 0.494 78 R N 0.157 120.825 120.500 0.279 0.000 2.075 78 R HA 0.060 4.399 4.340 -0.001 0.000 0.226 78 R C 2.289 178.785 176.300 0.327 0.000 1.114 78 R CA 0.264 56.535 56.100 0.286 0.000 0.972 78 R CB -0.382 30.120 30.300 0.337 0.000 0.869 78 R HN 0.275 nan 8.270 nan 0.000 0.437 79 I N 0.378 121.198 120.570 0.416 0.000 2.179 79 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 79 I C 2.377 178.791 176.117 0.495 0.000 1.088 79 I CA 1.309 62.912 61.300 0.504 0.000 1.357 79 I CB -0.888 37.383 38.000 0.451 0.000 1.051 79 I HN 0.018 nan 8.210 nan 0.000 0.409 80 F N 2.136 122.310 119.950 0.373 0.000 2.126 80 F HA -0.269 4.257 4.527 -0.001 0.000 0.299 80 F C 2.394 178.277 175.800 0.137 0.000 1.096 80 F CA 1.873 59.977 58.000 0.173 0.000 1.255 80 F CB -0.358 38.779 39.000 0.230 0.000 0.997 80 F HN 0.107 nan 8.300 nan 0.000 0.479 81 D N 0.140 120.755 120.400 0.358 0.000 2.149 81 D HA -0.175 4.464 4.640 -0.001 0.000 0.198 81 D C 2.262 178.589 176.300 0.046 0.000 0.990 81 D CA 2.039 56.157 54.000 0.196 0.000 0.839 81 D CB 0.012 40.930 40.800 0.197 0.000 0.948 81 D HN 0.395 nan 8.370 nan 0.000 0.460 82 V N -2.263 117.686 119.914 0.058 0.000 3.174 82 V HA -0.002 4.117 4.120 -0.001 0.000 0.254 82 V C 2.067 178.148 176.094 -0.020 0.000 1.120 82 V CA 0.388 62.622 62.300 -0.111 0.000 1.114 82 V CB -0.806 30.741 31.823 -0.460 0.000 0.756 82 V HN -0.096 nan 8.190 nan 0.000 0.467 83 F N 1.733 121.647 119.950 -0.060 0.000 2.161 83 F HA 0.015 4.541 4.527 -0.001 0.000 0.300 83 F C 1.529 177.216 175.800 -0.189 0.000 1.089 83 F CA 1.759 59.727 58.000 -0.053 0.000 1.282 83 F CB -0.463 38.475 39.000 -0.104 0.000 1.010 83 F HN 0.271 nan 8.300 nan 0.000 0.485 84 D N 0.487 120.801 120.400 -0.144 0.000 2.597 84 D HA 0.036 4.675 4.640 -0.001 0.000 0.228 84 D C 1.335 177.571 176.300 -0.106 0.000 1.120 84 D CA 0.175 54.056 54.000 -0.198 0.000 1.083 84 D CB 0.122 40.750 40.800 -0.286 0.000 1.116 84 D HN -0.057 nan 8.370 nan 0.000 0.487 85 V N 2.948 122.805 119.914 -0.095 0.000 2.237 85 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 85 V C 1.262 177.317 176.094 -0.065 0.000 1.046 85 V CA 1.388 63.636 62.300 -0.087 0.000 1.007 85 V CB -0.525 31.241 31.823 -0.094 0.000 0.638 85 V HN 0.523 nan 8.190 nan 0.000 0.445 86 K N 2.243 122.608 120.400 -0.057 0.000 2.338 86 K HA 0.215 4.534 4.320 -0.001 0.000 0.290 86 K C -0.383 176.199 176.600 -0.031 0.000 1.069 86 K CA -0.214 56.049 56.287 -0.039 0.000 0.941 86 K CB 0.204 32.684 32.500 -0.034 0.000 1.023 86 K HN 0.269 nan 8.250 nan 0.000 0.477 87 R N 3.551 124.039 120.500 -0.020 0.000 2.441 87 R HA -0.004 4.335 4.340 -0.001 0.000 0.300 87 R C 0.044 176.349 176.300 0.009 0.000 1.284 87 R CA -0.110 55.985 56.100 -0.007 0.000 1.069 87 R CB -0.207 30.093 30.300 -0.000 0.000 1.087 87 R HN 0.824 nan 8.270 nan 0.000 0.519 88 N N 0.935 119.643 118.700 0.013 0.000 2.286 88 N HA 0.035 4.774 4.740 -0.001 0.000 0.245 88 N C 0.713 176.249 175.510 0.044 0.000 1.363 88 N CA 0.237 53.302 53.050 0.025 0.000 0.822 88 N CB 0.856 39.350 38.487 0.013 0.000 1.345 88 N HN 0.557 nan 8.380 nan 0.000 0.494 89 G N -0.429 108.418 108.800 0.079 0.000 2.199 89 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.254 89 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.254 89 G C -0.078 174.953 174.900 0.218 0.000 0.982 89 G CA 0.765 45.963 45.100 0.163 0.000 0.632 89 G HN 1.236 nan 8.290 nan 0.000 0.529 90 V N -2.425 117.528 119.914 0.065 0.000 3.160 90 V HA 0.873 4.992 4.120 -0.001 0.000 0.310 90 V C -0.042 175.985 176.094 -0.112 0.000 1.181 90 V CA -1.822 60.488 62.300 0.016 0.000 1.047 90 V CB 2.058 33.813 31.823 -0.113 0.000 1.068 90 V HN 0.319 nan 8.190 nan 0.000 0.441 91 I N 2.246 122.759 120.570 -0.095 0.000 2.321 91 I HA 0.443 4.612 4.170 -0.001 0.000 0.291 91 I C 0.450 176.686 176.117 0.199 0.000 0.998 91 I CA -0.037 61.254 61.300 -0.016 0.000 1.227 91 I CB 1.272 39.240 38.000 -0.053 0.000 1.368 91 I HN 0.765 nan 8.210 nan 0.000 0.466 92 E N 4.974 125.245 120.200 0.118 0.000 2.280 92 E HA 0.157 4.506 4.350 -0.001 0.000 0.261 92 E C 0.564 177.077 176.600 -0.144 0.000 1.088 92 E CA -0.620 55.836 56.400 0.094 0.000 0.915 92 E CB 1.093 30.813 29.700 0.033 0.000 1.141 92 E HN 0.476 nan 8.360 nan 0.000 0.433 93 F N 1.846 121.364 119.950 -0.721 0.000 2.065 93 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 93 F C 1.993 177.601 175.800 -0.320 0.000 1.112 93 F CA 2.342 59.700 58.000 -1.070 0.000 1.212 93 F CB -0.819 37.659 39.000 -0.870 0.000 0.975 93 F HN 0.600 nan 8.300 nan 0.000 0.476 94 G N -0.753 107.749 108.800 -0.496 0.000 2.443 94 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.219 94 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.219 94 G C 1.563 176.291 174.900 -0.287 0.000 1.131 94 G CA 0.666 45.489 45.100 -0.463 0.000 0.775 94 G HN 0.474 nan 8.290 nan 0.000 0.547 95 E N -0.649 119.448 120.200 -0.171 0.000 2.106 95 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 95 E C 1.940 178.494 176.600 -0.077 0.000 0.984 95 E CA 0.586 56.922 56.400 -0.107 0.000 0.806 95 E CB -0.159 29.514 29.700 -0.044 0.000 0.750 95 E HN 0.504 nan 8.360 nan 0.000 0.458 96 F N 0.298 120.169 119.950 -0.132 0.000 2.206 96 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 96 F C 1.897 177.675 175.800 -0.037 0.000 1.090 96 F CA 0.776 58.819 58.000 0.072 0.000 1.323 96 F CB 0.010 39.168 39.000 0.263 0.000 1.028 96 F HN -0.207 nan 8.300 nan 0.000 0.492 97 V N 0.961 120.715 119.914 -0.267 0.000 2.488 97 V HA -0.149 3.971 4.120 -0.001 0.000 0.246 97 V C 2.429 178.436 176.094 -0.145 0.000 1.046 97 V CA 1.613 63.731 62.300 -0.302 0.000 1.053 97 V CB -0.523 31.030 31.823 -0.450 0.000 0.679 97 V HN 0.228 nan 8.190 nan 0.000 0.458 98 R N -0.464 119.917 120.500 -0.199 0.000 2.189 98 R HA -0.050 4.289 4.340 -0.001 0.000 0.223 98 R C 2.437 178.616 176.300 -0.201 0.000 1.092 98 R CA 1.321 57.325 56.100 -0.160 0.000 0.989 98 R CB -0.241 29.964 30.300 -0.158 0.000 0.876 98 R HN 0.400 nan 8.270 nan 0.000 0.457 99 S N 0.885 116.366 115.700 -0.366 0.000 2.404 99 S HA 0.081 4.550 4.470 -0.001 0.000 0.223 99 S C 1.850 176.249 174.600 -0.336 0.000 1.040 99 S CA 0.230 58.090 58.200 -0.568 0.000 0.957 99 S CB 0.097 62.389 63.200 -1.514 0.000 0.826 99 S HN 0.205 nan 8.310 nan 0.000 0.491 100 L N 1.198 122.278 121.223 -0.238 0.000 2.083 100 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 100 L C 2.482 179.502 176.870 0.250 0.000 1.083 100 L CA 1.276 56.199 54.840 0.139 0.000 0.752 100 L CB -0.832 41.205 42.059 -0.037 0.000 0.899 100 L HN 0.444 nan 8.230 nan 0.000 0.433 101 G N -1.149 107.736 108.800 0.141 0.000 2.462 101 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.220 101 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.220 101 G C 1.538 176.310 174.900 -0.213 0.000 1.121 101 G CA 0.751 45.739 45.100 -0.188 0.000 0.758 101 G HN 0.264 nan 8.290 nan 0.000 0.559 102 V N 0.076 119.880 119.914 -0.183 0.000 2.515 102 V HA -0.059 4.060 4.120 -0.001 0.000 0.250 102 V C 2.217 178.073 176.094 -0.396 0.000 1.058 102 V CA 1.196 63.295 62.300 -0.335 0.000 1.064 102 V CB -0.482 31.045 31.823 -0.493 0.000 0.675 102 V HN 0.392 nan 8.190 nan 0.000 0.461 103 F N -1.279 118.527 119.950 -0.240 0.000 2.780 103 F HA 0.155 4.681 4.527 -0.001 0.000 0.299 103 F C 1.287 177.000 175.800 -0.145 0.000 1.146 103 F CA -0.096 57.787 58.000 -0.196 0.000 1.428 103 F CB -0.791 38.112 39.000 -0.161 0.000 1.115 103 F HN 0.203 nan 8.300 nan 0.000 0.583 104 H N 1.850 120.866 119.070 -0.090 0.000 3.001 104 H HA 0.002 4.557 4.556 -0.002 0.000 0.334 104 H C -1.613 173.631 175.328 -0.141 0.000 1.034 104 H CA -1.066 54.883 56.048 -0.164 0.000 1.420 104 H CB 0.786 30.334 29.762 -0.356 0.000 1.405 104 H HN -0.175 nan 8.280 nan 0.000 0.593 105 P HA -0.245 nan 4.420 nan 0.000 0.219 105 P C 0.778 178.063 177.300 -0.025 0.000 1.158 105 P CA 2.421 65.376 63.100 -0.242 0.000 0.895 105 P CB 0.204 31.681 31.700 -0.372 0.000 0.792 106 S N -1.799 114.059 115.700 0.264 0.000 2.548 106 S HA 0.278 4.747 4.470 -0.001 0.000 0.215 106 S C 1.020 175.641 174.600 0.034 0.000 0.976 106 S CA 0.064 58.355 58.200 0.151 0.000 0.908 106 S CB -0.493 62.789 63.200 0.137 0.000 0.781 106 S HN 0.192 nan 8.310 nan 0.000 0.519 107 A N 3.939 126.772 122.820 0.023 0.000 2.567 107 A HA 0.306 4.625 4.320 -0.001 0.000 0.240 107 A C -2.162 175.382 177.584 -0.067 0.000 1.053 107 A CA -0.889 51.094 52.037 -0.090 0.000 0.755 107 A CB -0.524 18.401 19.000 -0.125 0.000 0.978 107 A HN 0.161 nan 8.150 nan 0.000 0.507 108 P HA -0.033 nan 4.420 nan 0.000 0.262 108 P C 1.043 178.336 177.300 -0.013 0.000 1.182 108 P CA -0.053 63.029 63.100 -0.030 0.000 0.761 108 P CB 0.703 32.393 31.700 -0.017 0.000 0.795 109 V N 3.004 122.914 119.914 -0.007 0.000 2.828 109 V HA -0.278 3.841 4.120 -0.001 0.000 0.260 109 V C 2.195 178.307 176.094 0.029 0.000 1.101 109 V CA 2.178 64.473 62.300 -0.008 0.000 1.123 109 V CB -1.428 30.384 31.823 -0.018 0.000 0.704 109 V HN 0.650 nan 8.190 nan 0.000 0.493 110 H N 0.328 119.374 119.070 -0.039 0.000 2.267 110 H HA -0.161 4.394 4.556 -0.001 0.000 0.297 110 H C 2.265 177.585 175.328 -0.013 0.000 1.080 110 H CA 2.369 58.402 56.048 -0.025 0.000 1.278 110 H CB -0.028 29.713 29.762 -0.035 0.000 1.365 110 H HN 0.355 nan 8.280 nan 0.000 0.489 111 E N 0.640 120.846 120.200 0.009 0.000 2.130 111 E HA -0.145 4.204 4.350 -0.001 0.000 0.196 111 E C 2.214 178.775 176.600 -0.066 0.000 0.998 111 E CA 1.112 57.484 56.400 -0.048 0.000 0.806 111 E CB -0.140 29.541 29.700 -0.032 0.000 0.738 111 E HN 0.487 nan 8.360 nan 0.000 0.459 112 K N -0.415 119.932 120.400 -0.087 0.000 2.025 112 K HA -0.055 4.264 4.320 -0.001 0.000 0.207 112 K C 2.098 178.707 176.600 0.015 0.000 1.049 112 K CA 1.059 57.282 56.287 -0.108 0.000 0.933 112 K CB -0.066 32.363 32.500 -0.119 0.000 0.714 112 K HN -0.036 nan 8.250 nan 0.000 0.438 113 V N 1.654 121.589 119.914 0.036 0.000 2.295 113 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 113 V C 2.288 178.537 176.094 0.258 0.000 1.049 113 V CA 1.669 64.070 62.300 0.169 0.000 1.024 113 V CB -0.339 31.530 31.823 0.077 0.000 0.648 113 V HN 0.317 nan 8.190 nan 0.000 0.447 114 K N -0.758 119.659 120.400 0.029 0.000 2.002 114 K HA -0.223 4.096 4.320 -0.001 0.000 0.209 114 K C 2.173 178.810 176.600 0.061 0.000 1.048 114 K CA 2.078 58.348 56.287 -0.029 0.000 0.930 114 K CB -0.346 32.027 32.500 -0.212 0.000 0.714 114 K HN 0.396 nan 8.250 nan 0.000 0.438 115 F N 1.085 120.975 119.950 -0.100 0.000 2.091 115 F HA -0.300 4.226 4.527 -0.002 0.000 0.299 115 F C 2.118 177.840 175.800 -0.131 0.000 1.103 115 F CA 1.813 59.738 58.000 -0.124 0.000 1.228 115 F CB -0.254 38.614 39.000 -0.221 0.000 0.984 115 F HN 0.124 nan 8.300 nan 0.000 0.477 116 A N -0.512 122.434 122.820 0.211 0.000 1.972 116 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 116 A C 2.052 179.402 177.584 -0.391 0.000 1.169 116 A CA 1.538 53.549 52.037 -0.044 0.000 0.635 116 A CB -1.462 17.657 19.000 0.198 0.000 0.810 116 A HN 0.565 nan 8.150 nan 0.000 0.446 117 F N 0.704 120.465 119.950 -0.316 0.000 2.113 117 F HA -0.123 4.403 4.527 -0.001 0.000 0.297 117 F C 2.229 177.767 175.800 -0.436 0.000 1.103 117 F CA 2.026 59.627 58.000 -0.666 0.000 1.248 117 F CB -0.069 38.546 39.000 -0.642 0.000 0.999 117 F HN 0.077 nan 8.300 nan 0.000 0.475 118 K N 0.017 120.329 120.400 -0.147 0.000 2.063 118 K HA -0.206 4.113 4.320 -0.001 0.000 0.208 118 K C 1.980 178.420 176.600 -0.266 0.000 1.048 118 K CA 1.502 57.667 56.287 -0.204 0.000 0.928 118 K CB -0.734 31.621 32.500 -0.241 0.000 0.713 118 K HN 0.266 nan 8.250 nan 0.000 0.442 119 L N 0.305 121.337 121.223 -0.318 0.000 2.129 119 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 119 L C 1.818 178.646 176.870 -0.070 0.000 1.087 119 L CA 1.746 56.456 54.840 -0.216 0.000 0.757 119 L CB -0.297 41.580 42.059 -0.304 0.000 0.896 119 L HN 0.243 nan 8.230 nan 0.000 0.434 120 Y N -2.656 117.518 120.300 -0.211 0.000 2.503 120 Y HA 0.047 4.596 4.550 -0.002 0.000 0.277 120 Y C 0.932 176.661 175.900 -0.284 0.000 1.102 120 Y CA -0.427 57.530 58.100 -0.239 0.000 1.261 120 Y CB 0.172 38.400 38.460 -0.388 0.000 1.096 120 Y HN 0.017 nan 8.280 nan 0.000 0.546 121 D N 1.983 122.208 120.400 -0.292 0.000 2.542 121 D HA -0.047 4.592 4.640 -0.001 0.000 0.242 121 D C 0.924 177.177 176.300 -0.078 0.000 1.207 121 D CA 0.456 54.297 54.000 -0.264 0.000 1.172 121 D CB -0.208 40.354 40.800 -0.396 0.000 1.126 121 D HN 0.336 nan 8.370 nan 0.000 0.500 122 L N 1.870 123.089 121.223 -0.008 0.000 2.005 122 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 122 L C 1.230 178.124 176.870 0.040 0.000 1.072 122 L CA 1.007 55.878 54.840 0.051 0.000 0.744 122 L CB -0.151 41.958 42.059 0.082 0.000 0.895 122 L HN 0.187 nan 8.230 nan 0.000 0.433 123 R N 1.667 122.184 120.500 0.029 0.000 2.340 123 R HA 0.095 4.434 4.340 -0.001 0.000 0.300 123 R C -0.214 176.101 176.300 0.025 0.000 1.069 123 R CA -0.282 55.835 56.100 0.029 0.000 0.984 123 R CB 0.197 30.515 30.300 0.029 0.000 1.003 123 R HN 0.208 nan 8.270 nan 0.000 0.459 124 Q N 2.071 121.886 119.800 0.026 0.000 2.664 124 Q HA 0.038 4.377 4.340 -0.001 0.000 0.223 124 Q C -0.101 175.920 176.000 0.035 0.000 1.298 124 Q CA 0.047 55.860 55.803 0.017 0.000 0.965 124 Q CB 0.374 29.120 28.738 0.014 0.000 1.510 124 Q HN 0.827 nan 8.270 nan 0.000 0.567 125 T N -2.332 112.257 114.554 0.058 0.000 3.040 125 T HA 0.355 4.704 4.350 -0.001 0.000 0.266 125 T C 1.181 175.980 174.700 0.164 0.000 1.005 125 T CA 0.376 62.551 62.100 0.126 0.000 0.906 125 T CB 0.403 69.369 68.868 0.162 0.000 1.082 125 T HN 0.727 nan 8.240 nan 0.000 0.531 126 G N 0.722 109.544 108.800 0.037 0.000 2.179 126 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.260 126 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.260 126 G C -0.157 174.543 174.900 -0.332 0.000 0.977 126 G CA 0.288 45.293 45.100 -0.158 0.000 0.641 126 G HN 0.585 nan 8.290 nan 0.000 0.533 127 F N -0.732 119.296 119.950 0.131 0.000 2.675 127 F HA 0.780 5.306 4.527 -0.002 0.000 0.324 127 F C 0.263 176.000 175.800 -0.106 0.000 1.106 127 F CA -1.365 56.732 58.000 0.162 0.000 0.970 127 F CB 1.281 40.359 39.000 0.130 0.000 1.385 127 F HN -0.057 nan 8.300 nan 0.000 0.489 128 I N 1.101 121.741 120.570 0.118 0.000 2.378 128 I HA 0.395 4.564 4.170 -0.001 0.000 0.291 128 I C -0.896 175.354 176.117 0.223 0.000 0.992 128 I CA -0.447 60.852 61.300 -0.003 0.000 1.154 128 I CB 1.627 39.513 38.000 -0.190 0.000 1.315 128 I HN 0.476 nan 8.210 nan 0.000 0.448 129 E N 3.950 124.250 120.200 0.167 0.000 2.212 129 E HA 0.398 4.747 4.350 -0.001 0.000 0.270 129 E C 0.746 177.382 176.600 0.061 0.000 0.956 129 E CA -0.726 55.764 56.400 0.150 0.000 0.825 129 E CB 1.514 31.238 29.700 0.039 0.000 1.167 129 E HN 0.336 nan 8.360 nan 0.000 0.400 130 R N 1.346 121.659 120.500 -0.311 0.000 2.119 130 R HA -0.251 4.088 4.340 -0.001 0.000 0.246 130 R C 1.365 177.533 176.300 -0.221 0.000 1.146 130 R CA 1.832 57.558 56.100 -0.623 0.000 0.962 130 R CB 0.130 29.829 30.300 -1.001 0.000 0.863 130 R HN 0.503 nan 8.270 nan 0.000 0.442 131 E N 0.540 120.653 120.200 -0.145 0.000 2.347 131 E HA -0.125 4.224 4.350 -0.001 0.000 0.196 131 E C 1.177 177.767 176.600 -0.017 0.000 1.008 131 E CA 1.230 57.588 56.400 -0.070 0.000 0.852 131 E CB 0.166 29.830 29.700 -0.060 0.000 0.783 131 E HN 0.509 nan 8.360 nan 0.000 0.505 132 E N -0.451 119.749 120.200 0.000 0.000 2.140 132 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 132 E C 1.858 178.468 176.600 0.017 0.000 0.973 132 E CA 0.403 56.818 56.400 0.025 0.000 0.829 132 E CB -0.144 29.570 29.700 0.022 0.000 0.781 132 E HN 0.137 nan 8.360 nan 0.000 0.466 133 L N 2.205 123.460 121.223 0.053 0.000 2.043 133 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 133 L C 2.262 179.158 176.870 0.043 0.000 1.075 133 L CA 1.843 56.732 54.840 0.081 0.000 0.752 133 L CB -0.245 41.958 42.059 0.240 0.000 0.891 133 L HN -0.012 nan 8.230 nan 0.000 0.432 134 K N -0.953 119.465 120.400 0.030 0.000 1.984 134 K HA -0.175 4.144 4.320 -0.001 0.000 0.209 134 K C 1.946 178.567 176.600 0.036 0.000 1.046 134 K CA 1.385 57.687 56.287 0.026 0.000 0.934 134 K CB -0.131 32.370 32.500 0.001 0.000 0.717 134 K HN 0.209 nan 8.250 nan 0.000 0.438 135 E N 0.957 121.186 120.200 0.048 0.000 2.171 135 E HA -0.241 4.108 4.350 -0.001 0.000 0.197 135 E C 1.848 178.506 176.600 0.097 0.000 0.997 135 E CA 1.103 57.562 56.400 0.098 0.000 0.810 135 E CB -0.264 29.516 29.700 0.132 0.000 0.738 135 E HN 0.438 nan 8.360 nan 0.000 0.467 136 M N 0.206 119.807 119.600 0.002 0.000 2.091 136 M HA -0.186 4.293 4.480 -0.001 0.000 0.259 136 M C 2.231 178.477 176.300 -0.089 0.000 1.076 136 M CA 1.478 56.690 55.300 -0.147 0.000 1.111 136 M CB -0.261 32.105 32.600 -0.389 0.000 1.291 136 M HN -0.023 nan 8.290 nan 0.000 0.417 137 V N 0.454 120.346 119.914 -0.036 0.000 2.277 137 V HA -0.338 3.781 4.120 -0.001 0.000 0.253 137 V C 2.417 178.535 176.094 0.040 0.000 1.067 137 V CA 2.152 64.463 62.300 0.019 0.000 1.047 137 V CB -1.180 30.675 31.823 0.054 0.000 0.649 137 V HN 0.459 nan 8.190 nan 0.000 0.447 138 V N 0.171 120.117 119.914 0.053 0.000 2.255 138 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 138 V C 2.699 178.859 176.094 0.111 0.000 1.051 138 V CA 2.285 64.632 62.300 0.079 0.000 1.018 138 V CB -1.251 30.617 31.823 0.075 0.000 0.641 138 V HN 0.596 nan 8.190 nan 0.000 0.445 139 A N -0.438 122.446 122.820 0.107 0.000 1.969 139 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 139 A C 2.201 179.818 177.584 0.055 0.000 1.169 139 A CA 1.580 53.687 52.037 0.116 0.000 0.635 139 A CB -0.482 18.513 19.000 -0.008 0.000 0.810 139 A HN 0.526 nan 8.150 nan 0.000 0.445 140 L N -0.806 120.421 121.223 0.006 0.000 2.027 140 L HA -0.155 4.184 4.340 -0.001 0.000 0.206 140 L C 2.588 179.485 176.870 0.045 0.000 1.074 140 L CA 0.957 55.808 54.840 0.018 0.000 0.745 140 L CB -0.659 41.407 42.059 0.011 0.000 0.898 140 L HN 0.357 nan 8.230 nan 0.000 0.433 141 L N -0.467 120.795 121.223 0.065 0.000 1.989 141 L HA -0.289 4.050 4.340 -0.001 0.000 0.211 141 L C 2.672 179.600 176.870 0.096 0.000 1.071 141 L CA 1.583 56.467 54.840 0.073 0.000 0.749 141 L CB -0.645 41.463 42.059 0.081 0.000 0.890 141 L HN 0.369 nan 8.230 nan 0.000 0.431 142 H N -0.249 118.846 119.070 0.041 0.000 2.560 142 H HA -0.167 4.388 4.556 -0.001 0.000 0.283 142 H C 2.063 177.422 175.328 0.050 0.000 1.028 142 H CA 1.259 57.337 56.048 0.050 0.000 1.221 142 H CB 0.127 29.930 29.762 0.068 0.000 1.363 142 H HN 0.361 nan 8.280 nan 0.000 0.594 143 E N -0.220 119.954 120.200 -0.044 0.000 2.076 143 E HA -0.118 4.231 4.350 -0.001 0.000 0.190 143 E C 1.626 178.175 176.600 -0.086 0.000 0.979 143 E CA 1.210 57.562 56.400 -0.081 0.000 0.807 143 E CB -0.132 29.565 29.700 -0.004 0.000 0.761 143 E HN 0.443 nan 8.360 nan 0.000 0.454 144 S N 0.061 115.737 115.700 -0.040 0.000 2.679 144 S HA 0.082 4.551 4.470 -0.001 0.000 0.233 144 S C 0.028 174.612 174.600 -0.027 0.000 0.951 144 S CA 0.277 58.462 58.200 -0.025 0.000 0.973 144 S CB -0.222 62.976 63.200 -0.002 0.000 0.778 144 S HN 0.342 nan 8.310 nan 0.000 0.477 145 E N -0.646 119.518 120.200 -0.060 0.000 3.181 145 E HA -0.156 4.193 4.350 -0.001 0.000 0.293 145 E C -0.838 175.774 176.600 0.021 0.000 0.936 145 E CA 0.463 56.839 56.400 -0.040 0.000 0.975 145 E CB -1.879 27.803 29.700 -0.030 0.000 1.496 145 E HN 0.574 nan 8.360 nan 0.000 0.429 146 L N 1.378 122.627 121.223 0.043 0.000 2.280 146 L HA 0.435 4.774 4.340 -0.001 0.000 0.287 146 L C -0.215 176.715 176.870 0.100 0.000 1.023 146 L CA -0.679 54.197 54.840 0.059 0.000 0.819 146 L CB 1.814 43.900 42.059 0.045 0.000 1.212 146 L HN 0.007 nan 8.230 nan 0.000 0.420 147 V N 6.469 126.441 119.914 0.096 0.000 2.349 147 V HA 0.513 4.632 4.120 -0.001 0.000 0.284 147 V C -0.530 175.598 176.094 0.058 0.000 1.014 147 V CA -0.298 62.059 62.300 0.095 0.000 0.826 147 V CB 1.200 33.088 31.823 0.109 0.000 1.009 147 V HN 0.559 nan 8.190 nan 0.000 0.431 148 L N 5.106 126.358 121.223 0.050 0.000 2.332 148 L HA 0.618 4.957 4.340 -0.001 0.000 0.269 148 L C 0.858 177.745 176.870 0.028 0.000 1.016 148 L CA -0.600 54.262 54.840 0.037 0.000 0.809 148 L CB 2.064 44.145 42.059 0.037 0.000 1.280 148 L HN 0.813 nan 8.230 nan 0.000 0.447 149 S N -0.315 115.399 115.700 0.023 0.000 2.558 149 S HA -0.098 4.371 4.470 -0.001 0.000 0.287 149 S C 0.878 175.488 174.600 0.017 0.000 1.321 149 S CA 0.017 58.228 58.200 0.017 0.000 1.048 149 S CB 0.919 64.129 63.200 0.015 0.000 0.844 149 S HN 0.738 nan 8.310 nan 0.000 0.512 150 E N 1.744 121.951 120.200 0.012 0.000 2.204 150 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 150 E C 0.922 177.528 176.600 0.009 0.000 0.990 150 E CA 2.207 58.612 56.400 0.009 0.000 0.821 150 E CB -0.342 29.360 29.700 0.004 0.000 0.750 150 E HN 0.922 nan 8.360 nan 0.000 0.477 151 D N -0.778 119.628 120.400 0.010 0.000 2.301 151 D HA -0.020 4.619 4.640 -0.001 0.000 0.206 151 D C 1.778 178.087 176.300 0.015 0.000 0.979 151 D CA 0.288 54.294 54.000 0.010 0.000 0.874 151 D CB -0.104 40.702 40.800 0.008 0.000 0.968 151 D HN 0.101 nan 8.370 nan 0.000 0.510 152 M N 0.405 120.016 119.600 0.018 0.000 2.108 152 M HA -0.092 4.388 4.480 -0.001 0.000 0.261 152 M C 2.068 178.384 176.300 0.027 0.000 1.066 152 M CA 1.169 56.482 55.300 0.023 0.000 1.107 152 M CB -0.339 32.276 32.600 0.024 0.000 1.356 152 M HN 0.146 nan 8.290 nan 0.000 0.406 153 I N -0.163 120.423 120.570 0.026 0.000 2.142 153 I HA -0.278 3.891 4.170 -0.001 0.000 0.240 153 I C 2.342 178.476 176.117 0.028 0.000 1.078 153 I CA 1.241 62.559 61.300 0.030 0.000 1.343 153 I CB -0.349 37.668 38.000 0.028 0.000 1.046 153 I HN 0.243 nan 8.210 nan 0.000 0.405 154 E N 0.212 120.423 120.200 0.018 0.000 2.418 154 E HA -0.109 4.241 4.350 -0.001 0.000 0.197 154 E C 2.276 178.889 176.600 0.021 0.000 1.026 154 E CA 0.618 57.026 56.400 0.013 0.000 0.862 154 E CB 0.083 29.781 29.700 -0.003 0.000 0.799 154 E HN 0.319 nan 8.360 nan 0.000 0.518 155 V N 0.971 120.901 119.914 0.026 0.000 2.270 155 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 155 V C 2.411 178.533 176.094 0.047 0.000 1.043 155 V CA 1.477 63.797 62.300 0.033 0.000 1.014 155 V CB -0.328 31.512 31.823 0.029 0.000 0.645 155 V HN 0.272 nan 8.190 nan 0.000 0.447 156 M N -0.802 118.829 119.600 0.051 0.000 2.065 156 M HA -0.189 4.290 4.480 -0.001 0.000 0.259 156 M C 2.149 178.502 176.300 0.088 0.000 1.069 156 M CA 1.836 57.177 55.300 0.067 0.000 1.110 156 M CB -0.412 32.225 32.600 0.063 0.000 1.328 156 M HN 0.243 nan 8.290 nan 0.000 0.405 157 V N 0.286 120.246 119.914 0.078 0.000 2.407 157 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 157 V C 1.751 177.910 176.094 0.108 0.000 1.055 157 V CA 2.266 64.621 62.300 0.091 0.000 1.049 157 V CB -0.808 31.045 31.823 0.051 0.000 0.662 157 V HN 0.511 nan 8.190 nan 0.000 0.455 158 D N -0.066 120.379 120.400 0.076 0.000 2.097 158 D HA -0.204 4.435 4.640 -0.001 0.000 0.197 158 D C 2.252 178.618 176.300 0.110 0.000 0.984 158 D CA 1.403 55.453 54.000 0.084 0.000 0.826 158 D CB -0.136 40.692 40.800 0.047 0.000 0.973 158 D HN 0.315 nan 8.370 nan 0.000 0.460 159 K N -0.244 120.210 120.400 0.091 0.000 2.032 159 K HA -0.156 4.163 4.320 -0.001 0.000 0.209 159 K C 2.020 178.683 176.600 0.104 0.000 1.048 159 K CA 1.291 57.631 56.287 0.089 0.000 0.927 159 K CB -0.207 32.342 32.500 0.081 0.000 0.712 159 K HN 0.171 nan 8.250 nan 0.000 0.441 160 A N 0.387 123.285 122.820 0.130 0.000 1.898 160 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 160 A C 1.994 179.522 177.584 -0.094 0.000 1.181 160 A CA 1.188 53.300 52.037 0.125 0.000 0.620 160 A CB -0.786 18.358 19.000 0.239 0.000 0.819 160 A HN 0.447 nan 8.150 nan 0.000 0.442 161 F N 0.242 120.128 119.950 -0.106 0.000 2.171 161 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 161 F C 2.325 178.060 175.800 -0.108 0.000 1.090 161 F CA 1.881 59.802 58.000 -0.132 0.000 1.293 161 F CB 0.131 39.089 39.000 -0.068 0.000 1.013 161 F HN 0.135 nan 8.300 nan 0.000 0.486 162 V N -0.941 119.010 119.914 0.062 0.000 3.129 162 V HA -0.108 4.011 4.120 -0.001 0.000 0.259 162 V C 2.070 178.125 176.094 -0.064 0.000 1.116 162 V CA 1.366 63.670 62.300 0.007 0.000 1.127 162 V CB -0.262 31.599 31.823 0.063 0.000 0.742 162 V HN 0.342 nan 8.190 nan 0.000 0.474 163 Q N 1.548 121.307 119.800 -0.070 0.000 2.079 163 Q HA 0.045 4.384 4.340 -0.001 0.000 0.200 163 Q C 2.136 178.057 176.000 -0.132 0.000 0.974 163 Q CA 2.565 58.350 55.803 -0.030 0.000 0.840 163 Q CB -0.716 28.084 28.738 0.103 0.000 0.898 163 Q HN 0.730 nan 8.270 nan 0.000 0.430 164 A N 0.030 122.592 122.820 -0.430 0.000 1.898 164 A HA -0.062 4.257 4.320 -0.001 0.000 0.214 164 A C 1.196 178.577 177.584 -0.339 0.000 1.183 164 A CA 1.177 52.887 52.037 -0.546 0.000 0.622 164 A CB -0.481 17.861 19.000 -1.097 0.000 0.824 164 A HN 0.368 nan 8.150 nan 0.000 0.444 165 D N -0.233 119.906 120.400 -0.435 0.000 2.934 165 D HA 0.119 4.758 4.640 -0.001 0.000 0.237 165 D C 1.373 177.600 176.300 -0.122 0.000 1.158 165 D CA -0.160 53.651 54.000 -0.315 0.000 0.971 165 D CB -0.099 40.442 40.800 -0.432 0.000 1.123 165 D HN 0.004 nan 8.370 nan 0.000 0.467 166 R N 1.250 121.704 120.500 -0.075 0.000 2.154 166 R HA -0.170 4.169 4.340 -0.001 0.000 0.236 166 R C 0.581 176.878 176.300 -0.005 0.000 1.121 166 R CA 1.157 57.243 56.100 -0.023 0.000 0.915 166 R CB -0.981 29.319 30.300 0.000 0.000 0.856 166 R HN 0.446 nan 8.270 nan 0.000 0.431 167 K N 2.514 122.918 120.400 0.007 0.000 2.336 167 K HA 0.058 4.377 4.320 -0.001 0.000 0.290 167 K C -0.091 176.516 176.600 0.012 0.000 1.067 167 K CA -0.228 56.069 56.287 0.017 0.000 0.962 167 K CB 0.102 32.621 32.500 0.031 0.000 1.008 167 K HN -0.115 nan 8.250 nan 0.000 0.467 168 N N 4.218 122.925 118.700 0.012 0.000 2.434 168 N HA -0.069 4.671 4.740 -0.001 0.000 0.273 168 N C -0.983 174.541 175.510 0.024 0.000 1.210 168 N CA 0.023 53.083 53.050 0.017 0.000 0.992 168 N CB 0.230 38.729 38.487 0.019 0.000 1.355 168 N HN 0.781 nan 8.380 nan 0.000 0.495 169 D N 1.369 121.787 120.400 0.031 0.000 2.969 169 D HA 0.144 4.783 4.640 -0.001 0.000 0.317 169 D C 0.789 177.108 176.300 0.031 0.000 1.650 169 D CA 0.023 54.034 54.000 0.019 0.000 0.789 169 D CB -0.699 40.097 40.800 -0.007 0.000 1.277 169 D HN 0.426 nan 8.370 nan 0.000 0.463 170 G N 0.978 109.852 108.800 0.123 0.000 2.155 170 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.257 170 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.257 170 G C -0.090 174.980 174.900 0.284 0.000 0.983 170 G CA 0.667 45.886 45.100 0.198 0.000 0.676 170 G HN 0.795 nan 8.290 nan 0.000 0.528 171 K N -1.151 119.390 120.400 0.235 0.000 2.569 171 K HA 0.694 5.013 4.320 -0.001 0.000 0.259 171 K C -0.661 176.027 176.600 0.147 0.000 0.932 171 K CA -1.100 55.317 56.287 0.216 0.000 0.833 171 K CB 1.288 33.731 32.500 -0.095 0.000 1.340 171 K HN 0.089 nan 8.250 nan 0.000 0.429 172 I N 2.947 123.630 120.570 0.189 0.000 2.325 172 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 172 I C -0.222 176.192 176.117 0.495 0.000 1.019 172 I CA -0.261 61.161 61.300 0.203 0.000 1.302 172 I CB 0.715 38.786 38.000 0.118 0.000 1.401 172 I HN 0.781 nan 8.210 nan 0.000 0.485 173 D N 5.254 125.907 120.400 0.422 0.000 2.466 173 D HA 0.180 4.819 4.640 -0.001 0.000 0.262 173 D C 1.059 177.358 176.300 -0.001 0.000 1.177 173 D CA -0.644 53.531 54.000 0.292 0.000 1.035 173 D CB 1.212 42.146 40.800 0.224 0.000 1.105 173 D HN 0.444 nan 8.370 nan 0.000 0.551 174 I N -0.236 120.045 120.570 -0.482 0.000 2.700 174 I HA -0.194 3.975 4.170 -0.001 0.000 0.261 174 I C 0.488 176.500 176.117 -0.174 0.000 1.219 174 I CA 1.275 62.140 61.300 -0.724 0.000 1.463 174 I CB -0.017 37.433 38.000 -0.916 0.000 1.092 174 I HN 0.356 nan 8.210 nan 0.000 0.452 175 D N 0.674 121.039 120.400 -0.058 0.000 2.149 175 D HA -0.126 4.513 4.640 -0.001 0.000 0.206 175 D C 2.026 178.375 176.300 0.082 0.000 0.967 175 D CA 1.051 55.061 54.000 0.017 0.000 0.848 175 D CB 0.058 40.864 40.800 0.010 0.000 0.998 175 D HN 0.378 nan 8.370 nan 0.000 0.474 176 E N 0.034 120.303 120.200 0.116 0.000 2.150 176 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 176 E C 1.900 178.650 176.600 0.251 0.000 0.985 176 E CA 0.327 56.810 56.400 0.138 0.000 0.814 176 E CB -0.076 29.684 29.700 0.101 0.000 0.752 176 E HN 0.443 nan 8.360 nan 0.000 0.466 177 W N 2.477 123.853 121.300 0.126 0.000 2.332 177 W HA -0.225 4.434 4.660 -0.001 0.000 0.321 177 W C 1.744 178.383 176.519 0.200 0.000 1.219 177 W CA 1.264 58.760 57.345 0.252 0.000 1.277 177 W CB -0.133 29.523 29.460 0.327 0.000 1.161 177 W HN -0.072 nan 8.180 nan 0.000 0.476 178 K N 0.130 120.606 120.400 0.128 0.000 2.107 178 K HA -0.267 4.052 4.320 -0.001 0.000 0.211 178 K C 1.420 177.989 176.600 -0.050 0.000 1.049 178 K CA 2.451 58.719 56.287 -0.032 0.000 0.927 178 K CB -0.504 32.013 32.500 0.029 0.000 0.714 178 K HN 0.137 nan 8.250 nan 0.000 0.452 179 D N -0.175 120.239 120.400 0.024 0.000 2.097 179 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 179 D C 1.579 177.892 176.300 0.022 0.000 0.984 179 D CA 0.732 54.745 54.000 0.023 0.000 0.826 179 D CB -0.244 40.591 40.800 0.058 0.000 0.973 179 D HN 0.062 nan 8.370 nan 0.000 0.460 180 F N 1.142 121.017 119.950 -0.126 0.000 2.095 180 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 180 F C 2.093 177.734 175.800 -0.266 0.000 1.104 180 F CA 0.961 58.865 58.000 -0.160 0.000 1.232 180 F CB -0.543 38.389 39.000 -0.114 0.000 0.987 180 F HN -0.171 nan 8.300 nan 0.000 0.475 181 V N 0.306 119.900 119.914 -0.534 0.000 2.626 181 V HA -0.256 3.863 4.120 -0.001 0.000 0.252 181 V C 2.615 178.479 176.094 -0.382 0.000 1.067 181 V CA 1.765 63.681 62.300 -0.640 0.000 1.081 181 V CB -1.191 30.168 31.823 -0.773 0.000 0.686 181 V HN 0.582 nan 8.190 nan 0.000 0.468 182 S N -0.320 115.223 115.700 -0.260 0.000 2.447 182 S HA -0.096 4.373 4.470 -0.001 0.000 0.233 182 S C 1.714 176.212 174.600 -0.170 0.000 1.006 182 S CA 1.081 59.179 58.200 -0.171 0.000 0.957 182 S CB -0.230 62.906 63.200 -0.107 0.000 0.773 182 S HN 0.371 nan 8.310 nan 0.000 0.507 183 L N 1.500 122.594 121.223 -0.216 0.000 2.513 183 L HA 0.417 4.756 4.340 -0.001 0.000 0.222 183 L C 0.363 177.070 176.870 -0.272 0.000 1.096 183 L CA 0.553 55.278 54.840 -0.191 0.000 0.857 183 L CB -0.526 41.446 42.059 -0.144 0.000 1.026 183 L HN 0.370 nan 8.230 nan 0.000 0.469 184 N N 0.219 118.670 118.700 -0.414 0.000 2.642 184 N HA 0.200 4.939 4.740 -0.001 0.000 0.308 184 N C -1.965 173.350 175.510 -0.324 0.000 1.914 184 N CA -0.737 52.055 53.050 -0.430 0.000 0.893 184 N CB 1.022 39.062 38.487 -0.747 0.000 1.322 184 N HN 0.061 nan 8.380 nan 0.000 0.490 185 P HA -0.094 nan 4.420 nan 0.000 0.234 185 P C 1.100 178.334 177.300 -0.110 0.000 1.162 185 P CA 1.050 64.053 63.100 -0.161 0.000 0.759 185 P CB 0.087 31.717 31.700 -0.116 0.000 0.813 186 S N -1.553 114.083 115.700 -0.107 0.000 2.524 186 S HA 0.077 4.546 4.470 -0.001 0.000 0.216 186 S C 1.773 176.366 174.600 -0.012 0.000 0.987 186 S CA -0.072 58.098 58.200 -0.050 0.000 0.909 186 S CB -1.165 62.009 63.200 -0.043 0.000 0.781 186 S HN 0.085 nan 8.310 nan 0.000 0.521 187 L N 1.355 122.557 121.223 -0.035 0.000 2.191 187 L HA 0.122 4.461 4.340 -0.001 0.000 0.212 187 L C 1.862 178.845 176.870 0.189 0.000 1.103 187 L CA 1.031 55.925 54.840 0.089 0.000 0.769 187 L CB -0.706 41.386 42.059 0.055 0.000 0.908 187 L HN 0.502 nan 8.230 nan 0.000 0.438 188 I N -4.454 116.162 120.570 0.077 0.000 3.850 188 I HA 0.205 4.374 4.170 -0.001 0.000 0.333 188 I C 1.672 177.816 176.117 0.045 0.000 1.511 188 I CA -0.071 61.280 61.300 0.086 0.000 1.199 188 I CB 0.109 38.134 38.000 0.042 0.000 1.217 188 I HN -0.145 nan 8.210 nan 0.000 0.423 189 K N 2.178 122.613 120.400 0.058 0.000 1.991 189 K HA 0.016 4.335 4.320 -0.001 0.000 0.207 189 K C 1.541 178.173 176.600 0.054 0.000 1.045 189 K CA 1.543 57.852 56.287 0.036 0.000 0.937 189 K CB -0.263 32.257 32.500 0.033 0.000 0.720 189 K HN 0.389 nan 8.250 nan 0.000 0.438 190 N N 0.368 119.123 118.700 0.091 0.000 2.651 190 N HA -0.135 4.604 4.740 -0.001 0.000 0.193 190 N C 0.774 176.394 175.510 0.184 0.000 1.149 190 N CA 0.578 53.708 53.050 0.133 0.000 0.933 190 N CB -0.047 38.536 38.487 0.160 0.000 0.974 190 N HN 0.179 nan 8.380 nan 0.000 0.448 191 M N -0.027 119.622 119.600 0.081 0.000 2.561 191 M HA 0.071 4.550 4.480 -0.001 0.000 0.238 191 M C 0.568 176.824 176.300 -0.073 0.000 1.131 191 M CA 0.247 55.500 55.300 -0.079 0.000 1.046 191 M CB -0.723 31.795 32.600 -0.137 0.000 1.532 191 M HN -0.040 nan 8.290 nan 0.000 0.497 192 T N 0.251 114.835 114.554 0.050 0.000 2.916 192 T HA 0.650 4.999 4.350 -0.001 0.000 0.298 192 T C -1.271 173.453 174.700 0.039 0.000 1.031 192 T CA -0.602 61.517 62.100 0.033 0.000 0.993 192 T CB 1.286 70.129 68.868 -0.042 0.000 1.045 192 T HN 0.101 nan 8.240 nan 0.000 0.454 193 L N 6.472 127.679 121.223 -0.027 0.000 2.388 193 L HA 0.411 4.750 4.340 -0.001 0.000 0.267 193 L C -1.858 174.858 176.870 -0.257 0.000 0.995 193 L CA -2.155 52.601 54.840 -0.140 0.000 0.864 193 L CB 2.387 44.257 42.059 -0.316 0.000 1.216 193 L HN 0.496 nan 8.230 nan 0.000 0.430 194 P HA -0.117 nan 4.420 nan 0.000 0.237 194 P C 0.981 178.254 177.300 -0.045 0.000 1.178 194 P CA 0.565 63.605 63.100 -0.100 0.000 0.766 194 P CB -0.099 31.585 31.700 -0.026 0.000 0.876 195 Y N -1.400 118.898 120.300 -0.004 0.000 2.314 195 Y HA 0.032 4.582 4.550 -0.002 0.000 0.293 195 Y C 1.733 177.657 175.900 0.040 0.000 1.129 195 Y CA 0.390 58.499 58.100 0.016 0.000 1.201 195 Y CB -1.753 36.721 38.460 0.023 0.000 0.999 195 Y HN -0.233 nan 8.280 nan 0.000 0.541 196 L N 0.784 121.823 121.223 -0.306 0.000 2.651 196 L HA -0.148 4.191 4.340 -0.001 0.000 0.236 196 L C 2.450 179.328 176.870 0.014 0.000 1.173 196 L CA 1.107 55.907 54.840 -0.068 0.000 0.843 196 L CB -0.439 41.571 42.059 -0.082 0.000 0.964 196 L HN 0.335 nan 8.230 nan 0.000 0.454 197 K N 0.128 120.485 120.400 -0.073 0.000 2.021 197 K HA -0.053 4.266 4.320 -0.001 0.000 0.205 197 K C 0.183 176.851 176.600 0.113 0.000 1.047 197 K CA 0.971 57.243 56.287 -0.026 0.000 0.943 197 K CB 0.334 32.780 32.500 -0.090 0.000 0.725 197 K HN 0.335 nan 8.250 nan 0.000 0.439 198 D N 1.422 121.886 120.400 0.107 0.000 2.629 198 D HA 0.159 4.798 4.640 -0.001 0.000 0.250 198 D C 0.231 176.620 176.300 0.147 0.000 1.126 198 D CA -0.565 53.512 54.000 0.129 0.000 0.852 198 D CB 1.604 42.462 40.800 0.097 0.000 1.335 198 D HN 0.184 nan 8.370 nan 0.000 0.518 199 I N -0.339 120.327 120.570 0.160 0.000 2.945 199 I HA 0.321 4.490 4.170 -0.001 0.000 0.292 199 I C -0.498 175.693 176.117 0.123 0.000 1.093 199 I CA -0.819 60.586 61.300 0.175 0.000 1.336 199 I CB 0.612 38.712 38.000 0.167 0.000 1.435 199 I HN 0.302 nan 8.210 nan 0.000 0.593 200 N N 2.689 121.454 118.700 0.109 0.000 2.518 200 N HA 0.389 5.128 4.740 -0.001 0.000 0.254 200 N C -0.507 175.025 175.510 0.036 0.000 0.979 200 N CA -0.967 52.116 53.050 0.054 0.000 0.930 200 N CB 1.265 39.762 38.487 0.015 0.000 1.152 200 N HN 0.572 nan 8.380 nan 0.000 0.505 201 R N 1.387 121.907 120.500 0.035 0.000 2.583 201 R HA 0.290 4.629 4.340 -0.001 0.000 0.274 201 R C -0.126 176.179 176.300 0.008 0.000 0.998 201 R CA 0.696 56.812 56.100 0.026 0.000 1.081 201 R CB -0.069 30.246 30.300 0.025 0.000 0.940 201 R HN 0.864 nan 8.270 nan 0.000 0.413 202 T N 0.000 114.557 114.554 0.005 0.000 3.816 202 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 202 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 202 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 202 T HN 0.000 nan 8.240 nan 0.000 0.658