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 2ozk_1_A DATA FIRST_RESID 27 DATA SEQUENCE INNAVYTKVD GIDVEIFENK TTLPVNVAFE LWAKRNIKPV PEIKILNNLG DATA SEQUENCE VDIAANTVIW DYKREAPAHV STIGVCTMTD IAKKPTESAC SSLTVLFDGR DATA SEQUENCE VEGQVDLFRN ARNGVLITEG SVKGLTPSKG PAQASVNGVT LIGESVKTQF DATA SEQUENCE NYFKKVDGII QQLPETYFTQ SRDLEDFKPR SQMETDFLEL AMDEFIQRYK DATA SEQUENCE LEGYAFEHIV YGDFSHGQLG GLHLMIGLAK RSQDSPLKLE DFIPMDSTVK DATA SEQUENCE NYFITDAQTG SSKCVCSVID LLLDDFVEII KSQDLSVISK VVKVTIDYAE DATA SEQUENCE ISFMLW 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 27 I HA 0.000 nan 4.170 nan 0.000 0.288 27 I C 0.000 176.124 176.117 0.011 0.000 1.063 27 I CA 0.000 61.303 61.300 0.005 0.000 1.566 27 I CB 0.000 38.001 38.000 0.001 0.000 1.214 28 N N 2.473 121.186 118.700 0.021 0.000 2.312 28 N HA 0.586 5.338 4.740 0.021 0.000 0.296 28 N C -1.025 174.505 175.510 0.034 0.000 1.193 28 N CA -0.554 52.517 53.050 0.034 0.000 0.773 28 N CB 1.586 40.115 38.487 0.069 0.000 1.435 28 N HN 0.343 nan 8.380 nan 0.000 0.484 29 N N -0.112 118.601 118.700 0.023 0.000 2.642 29 N HA 0.436 5.188 4.740 0.021 0.000 0.308 29 N C -1.473 174.031 175.510 -0.010 0.000 1.914 29 N CA -0.608 52.455 53.050 0.022 0.000 0.893 29 N CB 0.685 39.182 38.487 0.016 0.000 1.322 29 N HN 0.402 nan 8.380 nan 0.000 0.490 30 A N -0.167 122.661 122.820 0.013 0.000 2.340 30 A HA 0.816 5.149 4.320 0.021 0.000 0.331 30 A C -0.649 176.898 177.584 -0.061 0.000 1.140 30 A CA -0.652 51.322 52.037 -0.106 0.000 0.801 30 A CB 1.352 20.257 19.000 -0.158 0.000 1.234 30 A HN 0.115 nan 8.150 nan 0.000 0.469 31 V N 1.690 121.486 119.914 -0.197 0.000 2.555 31 V HA 0.550 4.683 4.120 0.021 0.000 0.302 31 V C -1.139 174.790 176.094 -0.276 0.000 1.038 31 V CA -0.310 61.918 62.300 -0.121 0.000 0.887 31 V CB 0.966 32.713 31.823 -0.126 0.000 0.991 31 V HN 0.816 nan 8.190 nan 0.000 0.434 32 Y N 1.187 121.450 120.300 -0.062 0.000 2.602 32 Y HA 0.745 5.308 4.550 0.021 0.000 0.342 32 Y C 0.363 176.249 175.900 -0.025 0.000 1.029 32 Y CA -0.738 57.347 58.100 -0.026 0.000 1.080 32 Y CB 2.475 40.920 38.460 -0.025 0.000 1.284 32 Y HN 0.549 nan 8.280 nan 0.000 0.485 33 T N 0.966 115.631 114.554 0.185 0.000 2.906 33 T HA 0.400 4.763 4.350 0.021 0.000 0.295 33 T C -1.483 173.280 174.700 0.105 0.000 1.061 33 T CA -0.929 61.239 62.100 0.115 0.000 1.000 33 T CB 1.050 69.980 68.868 0.102 0.000 1.103 33 T HN 0.505 nan 8.240 nan 0.000 0.486 34 K N 2.774 123.214 120.400 0.067 0.000 2.240 34 K HA 0.611 4.944 4.320 0.021 0.000 0.271 34 K C -1.233 175.394 176.600 0.045 0.000 1.018 34 K CA -0.575 55.742 56.287 0.048 0.000 0.874 34 K CB 0.961 33.476 32.500 0.025 0.000 1.098 34 K HN 0.368 nan 8.250 nan 0.000 0.458 35 V N 4.815 124.757 119.914 0.046 0.000 2.305 35 V HA 0.156 4.289 4.120 0.021 0.000 0.275 35 V C -0.426 175.686 176.094 0.030 0.000 1.020 35 V CA -0.841 61.483 62.300 0.040 0.000 0.811 35 V CB 0.464 32.315 31.823 0.047 0.000 1.031 35 V HN 0.985 nan 8.190 nan 0.000 0.439 36 D N 3.825 124.239 120.400 0.023 0.000 3.439 36 D HA -0.179 4.473 4.640 0.021 0.000 0.238 36 D C 1.344 177.652 176.300 0.013 0.000 1.727 36 D CA 1.676 55.685 54.000 0.017 0.000 1.145 36 D CB -0.824 39.985 40.800 0.016 0.000 0.764 36 D HN 0.836 nan 8.370 nan 0.000 0.938 37 G N 0.166 108.971 108.800 0.008 0.000 3.452 37 G HA2 0.445 4.417 3.960 0.021 0.000 0.258 37 G HA3 0.445 4.417 3.960 0.021 0.000 0.258 37 G C 0.147 175.048 174.900 0.002 0.000 1.305 37 G CA -0.013 45.089 45.100 0.002 0.000 1.514 37 G HN 0.344 nan 8.290 nan 0.000 0.593 38 I N 0.397 120.974 120.570 0.012 0.000 2.478 38 I HA 0.185 4.368 4.170 0.021 0.000 0.287 38 I C -1.156 174.983 176.117 0.036 0.000 1.042 38 I CA -1.045 60.266 61.300 0.019 0.000 1.067 38 I CB 2.292 40.309 38.000 0.028 0.000 1.233 38 I HN -0.104 nan 8.210 nan 0.000 0.431 39 D N 6.592 127.008 120.400 0.027 0.000 2.338 39 D HA 0.166 4.819 4.640 0.021 0.000 0.255 39 D C -0.013 176.398 176.300 0.186 0.000 1.237 39 D CA 0.178 54.223 54.000 0.076 0.000 0.883 39 D CB 1.540 42.288 40.800 -0.087 0.000 1.087 39 D HN 0.280 nan 8.370 nan 0.000 0.485 40 V N 0.453 120.488 119.914 0.203 0.000 2.472 40 V HA 0.315 4.447 4.120 0.021 0.000 0.290 40 V C 0.166 176.362 176.094 0.171 0.000 1.037 40 V CA -0.936 61.467 62.300 0.172 0.000 0.908 40 V CB 1.915 33.797 31.823 0.097 0.000 0.985 40 V HN 0.410 nan 8.190 nan 0.000 0.454 41 E N 4.059 124.269 120.200 0.018 0.000 2.104 41 E HA 0.202 4.565 4.350 0.021 0.000 0.278 41 E C 0.959 177.437 176.600 -0.202 0.000 1.127 41 E CA -0.058 56.113 56.400 -0.383 0.000 0.897 41 E CB 0.864 30.301 29.700 -0.438 0.000 1.043 41 E HN 0.876 nan 8.360 nan 0.000 0.410 42 I N 2.857 123.335 120.570 -0.152 0.000 2.617 42 I HA 0.187 4.370 4.170 0.021 0.000 0.256 42 I C 0.227 176.266 176.117 -0.130 0.000 1.167 42 I CA 0.416 61.701 61.300 -0.025 0.000 1.469 42 I CB 0.028 38.100 38.000 0.120 0.000 1.098 42 I HN 0.319 nan 8.210 nan 0.000 0.436 43 F N 1.060 120.749 119.950 -0.436 0.000 2.652 43 F HA 0.440 4.979 4.527 0.021 0.000 0.320 43 F C -1.219 174.350 175.800 -0.386 0.000 1.115 43 F CA -0.818 56.837 58.000 -0.575 0.000 1.053 43 F CB 1.172 39.650 39.000 -0.869 0.000 1.297 43 F HN -0.009 nan 8.300 nan 0.000 0.471 44 E N 5.177 124.784 120.200 -0.988 0.000 2.183 44 E HA 0.248 4.611 4.350 0.021 0.000 0.271 44 E C -1.394 174.593 176.600 -1.021 0.000 0.919 44 E CA -0.841 55.106 56.400 -0.754 0.000 0.781 44 E CB 1.490 30.938 29.700 -0.420 0.000 1.140 44 E HN 0.792 nan 8.360 nan 0.000 0.402 45 N N 4.092 122.465 118.700 -0.545 0.000 2.408 45 N HA 0.084 4.837 4.740 0.021 0.000 0.257 45 N C -0.210 175.210 175.510 -0.150 0.000 1.064 45 N CA -0.055 52.831 53.050 -0.275 0.000 0.952 45 N CB 0.438 38.946 38.487 0.035 0.000 1.093 45 N HN 0.386 nan 8.380 nan 0.000 0.490 46 K N 2.102 122.434 120.400 -0.114 0.000 2.564 46 K HA 0.079 4.411 4.320 0.021 0.000 0.205 46 K C 0.222 176.795 176.600 -0.045 0.000 1.053 46 K CA -0.182 56.056 56.287 -0.083 0.000 1.072 46 K CB 0.874 33.310 32.500 -0.106 0.000 0.822 46 K HN 0.614 nan 8.250 nan 0.000 0.497 47 T N -2.494 112.062 114.554 0.004 0.000 2.922 47 T HA 0.110 4.473 4.350 0.021 0.000 0.281 47 T C 1.495 176.208 174.700 0.022 0.000 1.005 47 T CA -0.294 61.813 62.100 0.013 0.000 0.982 47 T CB 1.584 70.488 68.868 0.061 0.000 1.158 47 T HN 0.042 nan 8.240 nan 0.000 0.566 48 T N -0.765 113.801 114.554 0.021 0.000 3.054 48 T HA 0.163 4.526 4.350 0.021 0.000 0.259 48 T C 0.938 175.663 174.700 0.042 0.000 1.092 48 T CA -0.251 61.862 62.100 0.023 0.000 1.121 48 T CB -0.422 68.453 68.868 0.013 0.000 0.912 48 T HN 0.360 nan 8.240 nan 0.000 0.489 49 L N 3.151 124.411 121.223 0.061 0.000 2.516 49 L HA 0.253 4.605 4.340 0.021 0.000 0.288 49 L C -1.827 175.094 176.870 0.085 0.000 1.246 49 L CA -1.654 53.233 54.840 0.078 0.000 0.844 49 L CB -0.726 41.398 42.059 0.109 0.000 1.106 49 L HN 0.229 nan 8.230 nan 0.000 0.509 50 P HA -0.029 nan 4.420 nan 0.000 0.266 50 P C 1.094 178.460 177.300 0.111 0.000 1.195 50 P CA -0.059 63.088 63.100 0.078 0.000 0.768 50 P CB 0.882 32.620 31.700 0.063 0.000 0.838 51 V N 3.225 123.204 119.914 0.108 0.000 2.220 51 V HA -0.347 3.785 4.120 0.021 0.000 0.250 51 V C 2.146 178.358 176.094 0.196 0.000 1.056 51 V CA 2.995 65.387 62.300 0.153 0.000 1.016 51 V CB -1.244 30.645 31.823 0.111 0.000 0.639 51 V HN 0.712 nan 8.190 nan 0.000 0.446 52 N N 0.216 118.996 118.700 0.133 0.000 2.289 52 N HA -0.121 4.631 4.740 0.021 0.000 0.184 52 N C 1.604 177.219 175.510 0.175 0.000 1.016 52 N CA 2.128 55.261 53.050 0.139 0.000 0.872 52 N CB -1.119 37.406 38.487 0.064 0.000 0.973 52 N HN 0.447 nan 8.380 nan 0.000 0.433 53 V N 1.158 121.155 119.914 0.139 0.000 2.295 53 V HA -0.172 3.961 4.120 0.021 0.000 0.246 53 V C 2.731 178.916 176.094 0.152 0.000 1.049 53 V CA 1.883 64.258 62.300 0.125 0.000 1.024 53 V CB -1.210 30.672 31.823 0.100 0.000 0.648 53 V HN 0.537 nan 8.190 nan 0.000 0.447 54 A N -0.593 122.351 122.820 0.207 0.000 1.940 54 A HA -0.263 4.070 4.320 0.021 0.000 0.219 54 A C 2.120 179.803 177.584 0.166 0.000 1.176 54 A CA 2.122 54.331 52.037 0.287 0.000 0.631 54 A CB -0.738 18.514 19.000 0.419 0.000 0.814 54 A HN 0.564 nan 8.150 nan 0.000 0.446 55 F N 0.863 120.767 119.950 -0.078 0.000 2.186 55 F HA -0.120 4.419 4.527 0.021 0.000 0.299 55 F C 2.144 177.803 175.800 -0.235 0.000 1.090 55 F CA 1.960 59.692 58.000 -0.447 0.000 1.307 55 F CB -0.232 38.594 39.000 -0.290 0.000 1.019 55 F HN 0.453 nan 8.300 nan 0.000 0.489 56 E N 0.654 120.844 120.200 -0.017 0.000 2.038 56 E HA -0.244 4.119 4.350 0.021 0.000 0.195 56 E C 2.269 178.762 176.600 -0.179 0.000 1.000 56 E CA 2.035 58.385 56.400 -0.083 0.000 0.803 56 E CB -0.576 29.146 29.700 0.038 0.000 0.750 56 E HN 0.542 nan 8.360 nan 0.000 0.448 57 L N -0.175 121.011 121.223 -0.062 0.000 1.990 57 L HA -0.214 4.138 4.340 0.021 0.000 0.213 57 L C 2.460 179.259 176.870 -0.119 0.000 1.072 57 L CA 1.952 56.797 54.840 0.009 0.000 0.755 57 L CB -0.654 41.526 42.059 0.201 0.000 0.889 57 L HN 0.460 nan 8.230 nan 0.000 0.432 58 W N 0.839 121.780 121.300 -0.598 0.000 2.311 58 W HA -0.286 4.386 4.660 0.020 0.000 0.326 58 W C 2.351 178.363 176.519 -0.844 0.000 1.239 58 W CA 1.888 58.553 57.345 -1.133 0.000 1.258 58 W CB -0.515 27.982 29.460 -1.605 0.000 1.165 58 W HN 0.126 nan 8.180 nan 0.000 0.466 59 A N 0.085 122.402 122.820 -0.838 0.000 2.292 59 A HA -0.117 4.216 4.320 0.021 0.000 0.205 59 A C 1.530 178.759 177.584 -0.592 0.000 1.243 59 A CA 1.620 53.107 52.037 -0.915 0.000 0.783 59 A CB -0.715 17.761 19.000 -0.872 0.000 0.760 59 A HN 0.525 nan 8.150 nan 0.000 0.498 60 K N -1.193 118.920 120.400 -0.477 0.000 2.517 60 K HA 0.131 4.464 4.320 0.021 0.000 0.210 60 K C -0.053 176.401 176.600 -0.243 0.000 1.166 60 K CA -0.487 55.626 56.287 -0.290 0.000 1.030 60 K CB 0.676 33.072 32.500 -0.173 0.000 0.974 60 K HN 0.338 nan 8.250 nan 0.000 0.585 61 R N 2.380 122.684 120.500 -0.326 0.000 2.466 61 R HA -0.139 4.213 4.340 0.021 0.000 0.272 61 R C 0.149 176.364 176.300 -0.142 0.000 0.924 61 R CA 0.217 56.189 56.100 -0.213 0.000 1.107 61 R CB -0.080 29.988 30.300 -0.386 0.000 0.853 61 R HN 0.106 nan 8.270 nan 0.000 0.430 62 N N 3.662 122.342 118.700 -0.034 0.000 2.438 62 N HA -0.023 4.729 4.740 0.021 0.000 0.267 62 N C 0.648 176.165 175.510 0.011 0.000 1.222 62 N CA 0.071 53.111 53.050 -0.018 0.000 0.930 62 N CB 0.530 39.027 38.487 0.016 0.000 1.083 62 N HN 0.568 nan 8.380 nan 0.000 0.476 63 I N -0.189 120.362 120.570 -0.032 0.000 3.904 63 I HA 0.278 4.460 4.170 0.021 0.000 0.333 63 I C 0.542 176.658 176.117 -0.001 0.000 1.361 63 I CA -0.450 60.844 61.300 -0.009 0.000 1.116 63 I CB 0.081 38.042 38.000 -0.064 0.000 1.028 63 I HN 0.092 nan 8.210 nan 0.000 0.398 64 K N 1.852 122.257 120.400 0.009 0.000 2.155 64 K HA 0.418 4.750 4.320 0.021 0.000 0.237 64 K C -2.321 174.319 176.600 0.067 0.000 1.040 64 K CA -1.654 54.649 56.287 0.026 0.000 0.912 64 K CB 0.142 32.654 32.500 0.019 0.000 1.137 64 K HN -0.076 nan 8.250 nan 0.000 0.498 65 P HA -0.043 nan 4.420 nan 0.000 0.266 65 P C -1.067 176.393 177.300 0.268 0.000 1.215 65 P CA -0.085 63.129 63.100 0.190 0.000 0.763 65 P CB 0.436 32.279 31.700 0.240 0.000 0.806 66 V N 2.363 122.414 119.914 0.227 0.000 2.881 66 V HA 0.754 4.886 4.120 0.021 0.000 0.316 66 V C -2.425 173.870 176.094 0.335 0.000 1.070 66 V CA -3.138 59.292 62.300 0.217 0.000 0.976 66 V CB 1.669 33.580 31.823 0.147 0.000 1.038 66 V HN 0.276 nan 8.190 nan 0.000 0.446 67 P HA 0.212 nan 4.420 nan 0.000 0.271 67 P C -0.409 177.033 177.300 0.237 0.000 1.244 67 P CA -0.052 63.267 63.100 0.365 0.000 0.793 67 P CB 0.648 32.593 31.700 0.408 0.000 0.984 68 E N -0.004 120.319 120.200 0.204 0.000 2.318 68 E HA 0.134 4.496 4.350 0.021 0.000 0.265 68 E C 1.528 178.218 176.600 0.149 0.000 1.069 68 E CA -0.807 55.685 56.400 0.155 0.000 0.893 68 E CB 0.554 30.329 29.700 0.125 0.000 1.076 68 E HN 0.269 nan 8.360 nan 0.000 0.414 69 I N 2.476 123.118 120.570 0.121 0.000 2.194 69 I HA -0.341 3.842 4.170 0.021 0.000 0.246 69 I C 2.272 178.448 176.117 0.099 0.000 1.093 69 I CA 1.729 63.084 61.300 0.092 0.000 1.355 69 I CB -1.099 36.933 38.000 0.055 0.000 1.046 69 I HN 0.618 nan 8.210 nan 0.000 0.413 70 K N 1.148 121.611 120.400 0.105 0.000 2.032 70 K HA -0.181 4.152 4.320 0.021 0.000 0.209 70 K C 2.016 178.696 176.600 0.133 0.000 1.048 70 K CA 1.367 57.719 56.287 0.107 0.000 0.927 70 K CB -0.475 32.091 32.500 0.109 0.000 0.712 70 K HN 0.174 nan 8.250 nan 0.000 0.441 71 I N 2.035 122.703 120.570 0.162 0.000 2.127 71 I HA -0.233 3.949 4.170 0.021 0.000 0.241 71 I C 2.635 178.851 176.117 0.165 0.000 1.075 71 I CA 1.333 62.748 61.300 0.190 0.000 1.334 71 I CB -1.142 36.980 38.000 0.204 0.000 1.040 71 I HN 0.152 nan 8.210 nan 0.000 0.405 72 L N 0.577 121.902 121.223 0.171 0.000 2.131 72 L HA -0.201 4.152 4.340 0.021 0.000 0.210 72 L C 2.318 179.270 176.870 0.136 0.000 1.092 72 L CA 1.090 56.029 54.840 0.165 0.000 0.759 72 L CB -0.684 41.489 42.059 0.192 0.000 0.903 72 L HN 0.269 nan 8.230 nan 0.000 0.435 73 N N 0.134 118.905 118.700 0.118 0.000 2.058 73 N HA -0.160 4.592 4.740 0.021 0.000 0.191 73 N C 1.617 177.177 175.510 0.085 0.000 1.037 73 N CA 1.237 54.343 53.050 0.093 0.000 0.848 73 N CB -0.570 37.959 38.487 0.070 0.000 1.021 73 N HN 0.228 nan 8.380 nan 0.000 0.422 74 N N 0.563 119.320 118.700 0.095 0.000 2.137 74 N HA -0.096 4.657 4.740 0.021 0.000 0.190 74 N C 1.223 176.782 175.510 0.082 0.000 1.017 74 N CA 0.502 53.611 53.050 0.097 0.000 0.859 74 N CB -0.287 38.282 38.487 0.137 0.000 1.002 74 N HN 0.163 nan 8.380 nan 0.000 0.428 75 L N -0.349 120.915 121.223 0.068 0.000 2.492 75 L HA 0.157 4.509 4.340 0.021 0.000 0.223 75 L C 1.001 177.895 176.870 0.041 0.000 1.132 75 L CA 0.786 55.642 54.840 0.026 0.000 0.850 75 L CB -1.383 40.679 42.059 0.004 0.000 0.966 75 L HN 0.337 nan 8.230 nan 0.000 0.454 76 G N 0.221 109.054 108.800 0.054 0.000 2.212 76 G HA2 -0.217 3.756 3.960 0.021 0.000 0.255 76 G HA3 -0.217 3.756 3.960 0.021 0.000 0.255 76 G C 0.113 175.033 174.900 0.035 0.000 1.062 76 G CA 0.229 45.356 45.100 0.045 0.000 0.815 76 G HN 0.120 nan 8.290 nan 0.000 0.497 77 V N 0.873 120.813 119.914 0.043 0.000 2.465 77 V HA 0.430 4.563 4.120 0.021 0.000 0.279 77 V C 0.839 176.904 176.094 -0.048 0.000 1.045 77 V CA 0.390 62.684 62.300 -0.010 0.000 0.938 77 V CB 1.549 33.383 31.823 0.019 0.000 0.986 77 V HN 0.475 nan 8.190 nan 0.000 0.467 78 D N 4.016 124.302 120.400 -0.189 0.000 2.498 78 D HA 0.271 4.923 4.640 0.021 0.000 0.223 78 D C 0.097 176.121 176.300 -0.460 0.000 1.125 78 D CA 0.310 54.197 54.000 -0.188 0.000 0.835 78 D CB 1.989 42.746 40.800 -0.071 0.000 1.086 78 D HN 0.405 nan 8.370 nan 0.000 0.510 79 I N 0.821 121.018 120.570 -0.621 0.000 2.743 79 I HA 0.435 4.617 4.170 0.021 0.000 0.292 79 I C -1.852 173.986 176.117 -0.465 0.000 1.343 79 I CA -0.636 60.360 61.300 -0.506 0.000 1.038 79 I CB 2.101 39.968 38.000 -0.222 0.000 1.311 79 I HN -0.097 nan 8.210 nan 0.000 0.426 80 A N 5.336 127.966 122.820 -0.317 0.000 2.304 80 A HA 0.855 5.187 4.320 0.021 0.000 0.301 80 A C -0.153 177.304 177.584 -0.212 0.000 1.132 80 A CA -0.214 51.692 52.037 -0.219 0.000 0.819 80 A CB 1.103 20.078 19.000 -0.042 0.000 1.094 80 A HN 0.945 nan 8.150 nan 0.000 0.492 81 A N 1.966 124.619 122.820 -0.280 0.000 2.376 81 A HA 0.503 4.836 4.320 0.021 0.000 0.298 81 A C 0.580 178.124 177.584 -0.067 0.000 1.271 81 A CA 0.018 51.937 52.037 -0.198 0.000 0.926 81 A CB -1.053 17.793 19.000 -0.256 0.000 1.141 81 A HN 1.229 nan 8.150 nan 0.000 0.539 82 N N -0.364 118.312 118.700 -0.039 0.000 2.909 82 N HA -0.166 4.587 4.740 0.021 0.000 0.242 82 N C 0.193 175.692 175.510 -0.018 0.000 0.975 82 N CA 1.823 54.865 53.050 -0.014 0.000 0.921 82 N CB -1.226 37.265 38.487 0.007 0.000 1.112 82 N HN 0.850 nan 8.380 nan 0.000 0.581 83 T N -1.597 112.945 114.554 -0.021 0.000 2.669 83 T HA 0.761 5.123 4.350 0.021 0.000 0.283 83 T C -1.530 173.180 174.700 0.015 0.000 1.019 83 T CA -0.459 61.633 62.100 -0.013 0.000 1.039 83 T CB 1.591 70.448 68.868 -0.017 0.000 1.374 83 T HN -0.097 nan 8.240 nan 0.000 0.523 84 V N 2.930 122.863 119.914 0.030 0.000 2.531 84 V HA 0.517 4.649 4.120 0.021 0.000 0.301 84 V C -0.455 175.708 176.094 0.117 0.000 1.034 84 V CA -0.953 61.400 62.300 0.088 0.000 0.865 84 V CB 1.594 33.471 31.823 0.091 0.000 0.995 84 V HN 0.680 nan 8.190 nan 0.000 0.424 85 I N 3.668 124.327 120.570 0.149 0.000 2.325 85 I HA 0.228 4.410 4.170 0.021 0.000 0.291 85 I C -0.069 176.118 176.117 0.117 0.000 1.019 85 I CA -0.213 61.168 61.300 0.134 0.000 1.302 85 I CB 0.925 38.989 38.000 0.107 0.000 1.401 85 I HN 0.740 nan 8.210 nan 0.000 0.485 86 W N 6.421 127.670 121.300 -0.085 0.000 2.365 86 W HA 0.187 4.860 4.660 0.022 0.000 0.316 86 W C -0.381 176.014 176.519 -0.206 0.000 1.164 86 W CA -0.235 56.963 57.345 -0.245 0.000 1.204 86 W CB 1.569 30.709 29.460 -0.534 0.000 1.213 86 W HN 0.486 nan 8.180 nan 0.000 0.539 87 D N 4.749 124.813 120.400 -0.560 0.000 2.380 87 D HA 0.047 4.699 4.640 0.021 0.000 0.230 87 D C 0.280 176.369 176.300 -0.353 0.000 1.154 87 D CA -0.166 53.654 54.000 -0.299 0.000 0.859 87 D CB 0.550 41.166 40.800 -0.307 0.000 1.045 87 D HN 0.302 nan 8.370 nan 0.000 0.495 88 Y N 2.632 122.957 120.300 0.042 0.000 2.519 88 Y HA 0.020 4.582 4.550 0.020 0.000 0.287 88 Y C 2.053 178.012 175.900 0.097 0.000 1.128 88 Y CA 0.379 58.606 58.100 0.212 0.000 1.282 88 Y CB 0.209 38.843 38.460 0.290 0.000 1.027 88 Y HN 0.243 nan 8.280 nan 0.000 0.551 89 K N 0.242 120.743 120.400 0.170 0.000 2.067 89 K HA 0.062 4.395 4.320 0.021 0.000 0.203 89 K C 1.934 178.539 176.600 0.009 0.000 1.048 89 K CA 0.848 57.191 56.287 0.093 0.000 0.954 89 K CB -0.101 32.446 32.500 0.078 0.000 0.737 89 K HN 0.007 nan 8.250 nan 0.000 0.444 90 R N 1.075 121.536 120.500 -0.064 0.000 2.293 90 R HA -0.046 4.307 4.340 0.021 0.000 0.219 90 R C -0.250 175.944 176.300 -0.177 0.000 1.091 90 R CA 0.650 56.671 56.100 -0.131 0.000 1.004 90 R CB -0.217 29.973 30.300 -0.183 0.000 0.865 90 R HN 0.354 nan 8.270 nan 0.000 0.469 91 E N -1.274 118.826 120.200 -0.167 0.000 2.539 91 E HA -0.233 4.129 4.350 0.021 0.000 0.253 91 E C -0.659 175.744 176.600 -0.328 0.000 1.145 91 E CA 0.481 56.818 56.400 -0.104 0.000 0.738 91 E CB -0.976 28.711 29.700 -0.022 0.000 1.308 91 E HN 0.475 nan 8.360 nan 0.000 0.409 92 A N -0.123 122.156 122.820 -0.901 0.000 2.609 92 A HA 0.696 5.029 4.320 0.021 0.000 0.291 92 A C -2.773 173.873 177.584 -1.562 0.000 1.096 92 A CA -1.310 50.050 52.037 -1.129 0.000 0.684 92 A CB 1.562 20.285 19.000 -0.463 0.000 1.282 92 A HN -0.068 nan 8.150 nan 0.000 0.412 93 P HA 0.252 nan 4.420 nan 0.000 0.271 93 P C 0.665 177.726 177.300 -0.399 0.000 1.216 93 P CA 0.595 63.394 63.100 -0.501 0.000 0.776 93 P CB 1.155 32.839 31.700 -0.026 0.000 0.881 94 A N 2.784 125.368 122.820 -0.394 0.000 2.121 94 A HA -0.087 4.246 4.320 0.021 0.000 0.218 94 A C 0.490 177.717 177.584 -0.596 0.000 1.154 94 A CA 1.226 52.947 52.037 -0.527 0.000 0.679 94 A CB -1.017 17.591 19.000 -0.654 0.000 0.795 94 A HN 0.732 nan 8.150 nan 0.000 0.458 95 H N -3.865 115.177 119.070 -0.048 0.000 2.865 95 H HA 0.431 4.999 4.556 0.020 0.000 0.372 95 H C 1.017 176.332 175.328 -0.022 0.000 1.173 95 H CA -0.756 55.275 56.048 -0.029 0.000 1.147 95 H CB 1.865 31.615 29.762 -0.020 0.000 1.805 95 H HN -0.138 nan 8.280 nan 0.000 0.553 96 V N 0.019 120.009 119.914 0.126 0.000 2.229 96 V HA -0.156 3.977 4.120 0.021 0.000 0.243 96 V C 0.966 177.095 176.094 0.058 0.000 1.042 96 V CA 1.544 63.881 62.300 0.061 0.000 1.000 96 V CB -0.428 31.421 31.823 0.042 0.000 0.637 96 V HN 0.551 nan 8.190 nan 0.000 0.446 97 S N -0.750 114.981 115.700 0.051 0.000 2.590 97 S HA 0.634 5.117 4.470 0.021 0.000 0.282 97 S C 0.153 174.778 174.600 0.040 0.000 1.136 97 S CA 0.118 58.340 58.200 0.036 0.000 1.030 97 S CB 1.544 64.754 63.200 0.016 0.000 1.195 97 S HN 0.789 nan 8.310 nan 0.000 0.506 98 T N -1.105 113.462 114.554 0.021 0.000 2.754 98 T HA 0.736 5.098 4.350 0.021 0.000 0.296 98 T C -1.214 173.482 174.700 -0.007 0.000 1.205 98 T CA -0.605 61.504 62.100 0.014 0.000 1.009 98 T CB 0.751 69.636 68.868 0.027 0.000 1.368 98 T HN 0.409 nan 8.240 nan 0.000 0.509 99 I N 0.918 121.479 120.570 -0.015 0.000 2.529 99 I HA 0.520 4.703 4.170 0.021 0.000 0.284 99 I C 0.773 176.885 176.117 -0.008 0.000 1.088 99 I CA -0.438 60.852 61.300 -0.017 0.000 1.062 99 I CB 1.569 39.547 38.000 -0.037 0.000 1.218 99 I HN 1.230 nan 8.210 nan 0.000 0.442 100 G N 3.978 112.779 108.800 0.001 0.000 2.338 100 G HA2 -0.181 3.792 3.960 0.021 0.000 0.296 100 G HA3 -0.181 3.792 3.960 0.021 0.000 0.296 100 G C 0.148 175.047 174.900 -0.001 0.000 1.040 100 G CA 0.633 45.734 45.100 0.003 0.000 1.004 100 G HN 0.486 nan 8.290 nan 0.000 0.509 101 V N -1.569 118.345 119.914 0.000 0.000 3.442 101 V HA 0.351 4.484 4.120 0.021 0.000 0.205 101 V C 1.235 177.328 176.094 -0.000 0.000 1.320 101 V CA 1.260 63.558 62.300 -0.004 0.000 1.306 101 V CB 1.251 33.074 31.823 -0.001 0.000 1.267 101 V HN 1.003 nan 8.190 nan 0.000 0.538 102 C N 1.322 120.628 119.300 0.010 0.000 2.478 102 C HA 0.477 4.949 4.460 0.021 0.000 0.334 102 C C 2.099 177.102 174.990 0.021 0.000 1.106 102 C CA 0.149 59.177 59.018 0.017 0.000 1.363 102 C CB 0.125 27.881 27.740 0.026 0.000 1.941 102 C HN 0.751 nan 8.230 nan 0.000 0.436 103 T N 3.102 117.668 114.554 0.019 0.000 2.721 103 T HA -0.236 4.127 4.350 0.021 0.000 0.268 103 T C 1.445 176.158 174.700 0.022 0.000 1.038 103 T CA 1.987 64.098 62.100 0.018 0.000 1.145 103 T CB -0.302 68.575 68.868 0.016 0.000 0.858 103 T HN 0.796 nan 8.240 nan 0.000 0.459 104 M N 1.430 121.047 119.600 0.028 0.000 2.686 104 M HA 0.092 4.584 4.480 0.021 0.000 0.246 104 M C 1.605 177.925 176.300 0.034 0.000 1.096 104 M CA 1.353 56.672 55.300 0.031 0.000 1.076 104 M CB 0.054 32.676 32.600 0.038 0.000 1.504 104 M HN 0.650 nan 8.290 nan 0.000 0.524 105 T N -5.782 108.792 114.554 0.033 0.000 3.186 105 T HA 0.155 4.518 4.350 0.021 0.000 0.292 105 T C 0.100 174.816 174.700 0.026 0.000 0.915 105 T CA -0.618 61.502 62.100 0.034 0.000 0.902 105 T CB 0.105 69.001 68.868 0.046 0.000 1.192 105 T HN -0.040 nan 8.240 nan 0.000 0.563 106 D N 2.466 122.879 120.400 0.022 0.000 2.493 106 D HA 0.161 4.814 4.640 0.021 0.000 0.240 106 D C 1.394 177.701 176.300 0.012 0.000 1.142 106 D CA 0.014 54.022 54.000 0.014 0.000 0.872 106 D CB 1.074 41.881 40.800 0.012 0.000 1.173 106 D HN 0.594 nan 8.370 nan 0.000 0.467 107 I N -0.862 119.712 120.570 0.007 0.000 3.968 107 I HA 0.467 4.649 4.170 0.021 0.000 0.328 107 I C 0.598 176.717 176.117 0.004 0.000 1.290 107 I CA -0.162 61.141 61.300 0.005 0.000 1.163 107 I CB 0.386 38.387 38.000 0.002 0.000 1.024 107 I HN 0.233 nan 8.210 nan 0.000 0.413 108 A N 0.829 123.651 122.820 0.004 0.000 2.506 108 A HA 0.638 4.971 4.320 0.021 0.000 0.305 108 A C -0.148 177.440 177.584 0.007 0.000 1.166 108 A CA -0.615 51.425 52.037 0.006 0.000 0.638 108 A CB 0.934 19.938 19.000 0.006 0.000 1.336 108 A HN 0.028 nan 8.150 nan 0.000 0.493 109 K N -0.644 119.762 120.400 0.011 0.000 2.509 109 K HA 0.224 4.557 4.320 0.021 0.000 0.205 109 K C -0.206 176.405 176.600 0.018 0.000 1.336 109 K CA 0.193 56.487 56.287 0.011 0.000 0.912 109 K CB 0.264 32.770 32.500 0.010 0.000 1.568 109 K HN 0.430 nan 8.250 nan 0.000 0.475 110 K N 3.158 123.572 120.400 0.024 0.000 2.172 110 K HA 0.160 4.492 4.320 0.021 0.000 0.276 110 K C -2.315 174.317 176.600 0.053 0.000 1.013 110 K CA -1.940 54.372 56.287 0.040 0.000 0.913 110 K CB 1.250 33.770 32.500 0.034 0.000 1.055 110 K HN -0.062 nan 8.250 nan 0.000 0.461 111 P HA 0.010 nan 4.420 nan 0.000 0.243 111 P C -0.442 176.946 177.300 0.146 0.000 1.668 111 P CA 0.251 63.415 63.100 0.106 0.000 0.898 111 P CB -0.105 31.683 31.700 0.146 0.000 1.637 112 T N -5.498 109.110 114.554 0.090 0.000 3.087 112 T HA 0.184 4.546 4.350 0.021 0.000 0.283 112 T C 0.386 175.107 174.700 0.035 0.000 0.956 112 T CA -0.229 61.911 62.100 0.068 0.000 0.894 112 T CB -0.187 68.709 68.868 0.046 0.000 1.160 112 T HN 0.020 nan 8.240 nan 0.000 0.532 113 E N 2.086 122.304 120.200 0.030 0.000 2.415 113 E HA 0.216 4.578 4.350 0.021 0.000 0.263 113 E C 1.122 177.731 176.600 0.014 0.000 0.995 113 E CA 0.019 56.429 56.400 0.017 0.000 0.915 113 E CB 0.849 30.557 29.700 0.015 0.000 0.951 113 E HN 0.214 nan 8.360 nan 0.000 0.449 114 S N 3.602 119.308 115.700 0.009 0.000 2.434 114 S HA -0.380 4.103 4.470 0.021 0.000 0.250 114 S C 1.872 176.476 174.600 0.007 0.000 1.102 114 S CA 2.015 60.219 58.200 0.007 0.000 1.104 114 S CB -0.251 62.952 63.200 0.004 0.000 0.957 114 S HN 0.680 nan 8.310 nan 0.000 0.456 115 A N -0.267 122.557 122.820 0.007 0.000 2.139 115 A HA -0.112 4.220 4.320 0.021 0.000 0.221 115 A C 1.984 179.570 177.584 0.003 0.000 1.159 115 A CA 1.624 53.663 52.037 0.005 0.000 0.662 115 A CB -1.092 17.910 19.000 0.004 0.000 0.796 115 A HN 1.341 nan 8.150 nan 0.000 0.463 116 C N -2.819 116.484 119.300 0.005 0.000 3.304 116 C HA 0.506 4.979 4.460 0.021 0.000 0.264 116 C C 1.874 176.871 174.990 0.012 0.000 2.233 116 C CA 0.067 59.086 59.018 0.002 0.000 1.661 116 C CB -0.959 26.776 27.740 -0.009 0.000 3.383 116 C HN 0.554 nan 8.230 nan 0.000 0.427 117 S N 1.473 117.182 115.700 0.014 0.000 2.402 117 S HA -0.083 4.400 4.470 0.021 0.000 0.229 117 S C 1.136 175.745 174.600 0.015 0.000 1.021 117 S CA 1.439 59.649 58.200 0.017 0.000 0.974 117 S CB -0.626 62.579 63.200 0.009 0.000 0.800 117 S HN 1.181 nan 8.310 nan 0.000 0.484 118 S N 1.260 116.965 115.700 0.009 0.000 3.266 118 S HA 0.673 5.156 4.470 0.021 0.000 0.209 118 S C -0.436 174.167 174.600 0.004 0.000 1.409 118 S CA -0.785 57.420 58.200 0.008 0.000 1.179 118 S CB -0.695 62.508 63.200 0.006 0.000 1.218 118 S HN 0.457 nan 8.310 nan 0.000 0.514 119 L N 1.111 122.336 121.223 0.003 0.000 2.676 119 L HA 0.291 4.644 4.340 0.021 0.000 0.262 119 L C -0.783 176.079 176.870 -0.014 0.000 0.932 119 L CA -0.564 54.267 54.840 -0.014 0.000 0.932 119 L CB 2.369 44.407 42.059 -0.035 0.000 1.355 119 L HN 0.238 nan 8.230 nan 0.000 0.421 120 T N 1.967 116.513 114.554 -0.014 0.000 2.761 120 T HA 0.238 4.601 4.350 0.021 0.000 0.287 120 T C 0.092 174.739 174.700 -0.089 0.000 0.931 120 T CA -0.250 61.849 62.100 -0.003 0.000 1.164 120 T CB 0.548 69.426 68.868 0.017 0.000 0.876 120 T HN 0.163 nan 8.240 nan 0.000 0.534 121 V N 5.595 125.437 119.914 -0.120 0.000 2.370 121 V HA 0.246 4.378 4.120 0.021 0.000 0.283 121 V C 0.458 176.245 176.094 -0.513 0.000 1.023 121 V CA -1.060 61.012 62.300 -0.379 0.000 0.857 121 V CB 1.589 33.082 31.823 -0.550 0.000 0.985 121 V HN 0.758 nan 8.190 nan 0.000 0.443 122 L N 6.031 127.002 121.223 -0.420 0.000 2.462 122 L HA 0.350 4.702 4.340 0.021 0.000 0.272 122 L C -1.036 175.562 176.870 -0.453 0.000 1.166 122 L CA 0.808 55.467 54.840 -0.301 0.000 0.880 122 L CB 0.153 42.113 42.059 -0.165 0.000 1.142 122 L HN 0.526 nan 8.230 nan 0.000 0.473 123 F N 3.403 123.297 119.950 -0.093 0.000 2.477 123 F HA 0.214 4.753 4.527 0.021 0.000 0.335 123 F C 0.209 175.899 175.800 -0.182 0.000 1.130 123 F CA -0.899 57.037 58.000 -0.107 0.000 0.948 123 F CB 1.597 40.542 39.000 -0.091 0.000 1.154 123 F HN 0.406 nan 8.300 nan 0.000 0.439 124 D N 2.793 123.205 120.400 0.020 0.000 2.428 124 D HA 0.201 4.853 4.640 0.021 0.000 0.221 124 D C 1.096 177.342 176.300 -0.090 0.000 1.123 124 D CA -0.102 53.834 54.000 -0.106 0.000 0.869 124 D CB 1.515 42.247 40.800 -0.113 0.000 1.032 124 D HN 0.724 nan 8.370 nan 0.000 0.506 125 G N 3.358 112.074 108.800 -0.139 0.000 2.679 125 G HA2 -0.185 3.788 3.960 0.021 0.000 0.212 125 G HA3 -0.185 3.788 3.960 0.021 0.000 0.212 125 G C 1.472 176.321 174.900 -0.086 0.000 1.137 125 G CA 0.069 45.100 45.100 -0.115 0.000 0.787 125 G HN 0.435 nan 8.290 nan 0.000 0.534 126 R N -0.328 120.116 120.500 -0.093 0.000 2.148 126 R HA 0.070 4.423 4.340 0.021 0.000 0.223 126 R C 1.248 177.525 176.300 -0.040 0.000 1.088 126 R CA 0.625 56.691 56.100 -0.057 0.000 0.985 126 R CB -0.171 30.095 30.300 -0.056 0.000 0.880 126 R HN 0.399 nan 8.270 nan 0.000 0.451 127 V N -0.319 119.570 119.914 -0.041 0.000 2.644 127 V HA 0.238 4.371 4.120 0.021 0.000 0.295 127 V C 0.177 176.257 176.094 -0.023 0.000 1.053 127 V CA -1.131 61.154 62.300 -0.026 0.000 0.987 127 V CB 1.696 33.507 31.823 -0.020 0.000 1.006 127 V HN -0.052 nan 8.190 nan 0.000 0.472 128 E N 2.262 122.451 120.200 -0.019 0.000 2.415 128 E HA 0.270 4.633 4.350 0.021 0.000 0.262 128 E C 1.336 177.926 176.600 -0.017 0.000 1.038 128 E CA 1.207 57.595 56.400 -0.020 0.000 0.921 128 E CB 0.775 30.465 29.700 -0.017 0.000 0.950 128 E HN 1.516 nan 8.360 nan 0.000 0.438 129 G N 2.604 111.388 108.800 -0.026 0.000 2.196 129 G HA2 -0.368 3.605 3.960 0.021 0.000 0.268 129 G HA3 -0.368 3.605 3.960 0.021 0.000 0.268 129 G C 0.947 175.829 174.900 -0.030 0.000 0.975 129 G CA 0.783 45.866 45.100 -0.028 0.000 0.648 129 G HN 0.511 nan 8.290 nan 0.000 0.538 130 Q N -0.467 119.318 119.800 -0.024 0.000 2.137 130 Q HA 0.074 4.427 4.340 0.021 0.000 0.198 130 Q C 2.865 178.792 176.000 -0.121 0.000 0.960 130 Q CA 1.363 57.157 55.803 -0.014 0.000 0.847 130 Q CB -0.094 28.678 28.738 0.056 0.000 0.915 130 Q HN 0.547 nan 8.270 nan 0.000 0.448 131 V N 3.008 122.856 119.914 -0.111 0.000 2.252 131 V HA -0.294 3.838 4.120 0.021 0.000 0.249 131 V C 2.266 178.295 176.094 -0.107 0.000 1.056 131 V CA 2.322 64.550 62.300 -0.121 0.000 1.022 131 V CB -0.850 30.904 31.823 -0.115 0.000 0.641 131 V HN 0.541 nan 8.190 nan 0.000 0.445 132 D N -0.246 120.090 120.400 -0.106 0.000 2.269 132 D HA -0.149 4.504 4.640 0.021 0.000 0.208 132 D C 2.061 178.267 176.300 -0.158 0.000 0.963 132 D CA 0.976 54.908 54.000 -0.113 0.000 0.864 132 D CB -0.259 40.492 40.800 -0.082 0.000 0.936 132 D HN 0.447 nan 8.370 nan 0.000 0.505 133 L N -0.491 120.626 121.223 -0.178 0.000 2.042 133 L HA -0.134 4.219 4.340 0.021 0.000 0.210 133 L C 2.546 179.121 176.870 -0.491 0.000 1.076 133 L CA 1.290 55.999 54.840 -0.218 0.000 0.749 133 L CB -0.488 41.516 42.059 -0.092 0.000 0.893 133 L HN 0.011 nan 8.230 nan 0.000 0.432 134 F N 0.314 119.693 119.950 -0.952 0.000 2.293 134 F HA -0.089 4.450 4.527 0.020 0.000 0.297 134 F C 2.605 178.140 175.800 -0.441 0.000 1.089 134 F CA 1.015 58.376 58.000 -1.065 0.000 1.377 134 F CB -0.176 38.201 39.000 -1.039 0.000 1.051 134 F HN -0.185 nan 8.300 nan 0.000 0.511 135 R N 0.321 120.572 120.500 -0.414 0.000 2.127 135 R HA -0.129 4.223 4.340 0.021 0.000 0.238 135 R C 1.322 177.418 176.300 -0.340 0.000 1.134 135 R CA 1.479 57.346 56.100 -0.387 0.000 0.975 135 R CB -0.351 29.832 30.300 -0.194 0.000 0.865 135 R HN 0.370 nan 8.270 nan 0.000 0.447 136 N N -0.247 118.289 118.700 -0.273 0.000 2.280 136 N HA 0.071 4.823 4.740 0.021 0.000 0.192 136 N C -0.184 175.237 175.510 -0.147 0.000 1.109 136 N CA 0.137 53.081 53.050 -0.177 0.000 0.855 136 N CB 0.776 39.194 38.487 -0.116 0.000 0.974 136 N HN 0.089 nan 8.380 nan 0.000 0.482 137 A N 0.797 123.499 122.820 -0.197 0.000 2.322 137 A HA 0.323 4.656 4.320 0.021 0.000 0.269 137 A C 1.304 178.834 177.584 -0.089 0.000 1.094 137 A CA -0.355 51.648 52.037 -0.056 0.000 0.807 137 A CB 1.154 20.232 19.000 0.129 0.000 1.047 137 A HN 0.014 nan 8.150 nan 0.000 0.487 138 R N 0.296 120.787 120.500 -0.013 0.000 2.066 138 R HA 0.060 4.412 4.340 0.021 0.000 0.224 138 R C -0.429 175.872 176.300 0.002 0.000 1.122 138 R CA 0.783 56.869 56.100 -0.022 0.000 0.974 138 R CB -0.046 30.252 30.300 -0.004 0.000 0.871 138 R HN 0.746 nan 8.270 nan 0.000 0.435 139 N N -0.021 118.714 118.700 0.059 0.000 2.346 139 N HA 0.440 5.193 4.740 0.021 0.000 0.289 139 N C -0.590 175.040 175.510 0.199 0.000 1.027 139 N CA 0.021 53.128 53.050 0.094 0.000 0.864 139 N CB 2.509 41.032 38.487 0.060 0.000 1.370 139 N HN 0.222 nan 8.380 nan 0.000 0.481 140 G N -0.615 108.354 108.800 0.281 0.000 2.328 140 G HA2 0.373 4.345 3.960 0.021 0.000 0.295 140 G HA3 0.373 4.345 3.960 0.021 0.000 0.295 140 G C -1.762 173.441 174.900 0.504 0.000 1.413 140 G CA -0.523 44.833 45.100 0.426 0.000 0.817 140 G HN 0.405 nan 8.290 nan 0.000 0.546 141 V N -0.852 119.271 119.914 0.348 0.000 2.656 141 V HA 0.901 5.033 4.120 0.021 0.000 0.307 141 V C -1.211 174.888 176.094 0.009 0.000 1.051 141 V CA -1.033 61.381 62.300 0.190 0.000 0.893 141 V CB 1.472 33.374 31.823 0.131 0.000 0.999 141 V HN 1.373 nan 8.190 nan 0.000 0.426 142 L N 7.577 128.597 121.223 -0.339 0.000 2.313 142 L HA 0.749 5.102 4.340 0.021 0.000 0.283 142 L C -0.401 176.324 176.870 -0.242 0.000 1.013 142 L CA -0.336 54.230 54.840 -0.456 0.000 0.816 142 L CB 1.436 42.768 42.059 -1.211 0.000 1.236 142 L HN 0.870 nan 8.230 nan 0.000 0.419 143 I N 2.254 122.642 120.570 -0.304 0.000 2.525 143 I HA 0.901 5.083 4.170 0.021 0.000 0.301 143 I C -0.279 175.650 176.117 -0.313 0.000 0.992 143 I CA -0.112 60.920 61.300 -0.447 0.000 1.162 143 I CB 2.017 39.558 38.000 -0.766 0.000 1.332 143 I HN 0.778 nan 8.210 nan 0.000 0.458 144 T N 0.497 114.946 114.554 -0.174 0.000 2.843 144 T HA 0.372 4.734 4.350 0.021 0.000 0.302 144 T C 0.184 174.938 174.700 0.091 0.000 1.232 144 T CA -0.629 61.439 62.100 -0.053 0.000 1.009 144 T CB 1.975 70.858 68.868 0.025 0.000 1.254 144 T HN 0.787 nan 8.240 nan 0.000 0.504 145 E N 0.074 120.336 120.200 0.103 0.000 2.442 145 E HA 0.318 4.680 4.350 0.021 0.000 0.195 145 E C 0.957 177.627 176.600 0.116 0.000 1.030 145 E CA 0.307 56.805 56.400 0.163 0.000 0.869 145 E CB 0.241 30.014 29.700 0.121 0.000 0.857 145 E HN 0.809 nan 8.360 nan 0.000 0.505 146 G N 0.079 108.941 108.800 0.103 0.000 2.731 146 G HA2 0.180 4.152 3.960 0.021 0.000 0.309 146 G HA3 0.180 4.152 3.960 0.021 0.000 0.309 146 G C -1.007 173.964 174.900 0.118 0.000 1.273 146 G CA -0.526 44.630 45.100 0.093 0.000 0.798 146 G HN 0.001 nan 8.290 nan 0.000 0.509 147 S N -1.753 114.005 115.700 0.097 0.000 2.576 147 S HA 0.456 4.938 4.470 0.021 0.000 0.272 147 S C -0.200 174.447 174.600 0.079 0.000 1.352 147 S CA -0.137 58.132 58.200 0.115 0.000 1.021 147 S CB 0.632 63.879 63.200 0.079 0.000 0.887 147 S HN 0.917 nan 8.310 nan 0.000 0.542 148 V N 5.735 125.695 119.914 0.077 0.000 2.638 148 V HA 0.370 4.503 4.120 0.021 0.000 0.306 148 V C -0.338 175.740 176.094 -0.026 0.000 1.052 148 V CA -1.130 61.134 62.300 -0.060 0.000 0.885 148 V CB 2.032 33.657 31.823 -0.331 0.000 0.999 148 V HN 0.992 nan 8.190 nan 0.000 0.424 149 K N 3.150 123.528 120.400 -0.035 0.000 2.491 149 K HA 0.079 4.412 4.320 0.021 0.000 0.279 149 K C 0.929 177.523 176.600 -0.010 0.000 1.026 149 K CA 1.055 57.333 56.287 -0.015 0.000 1.070 149 K CB -0.157 32.329 32.500 -0.023 0.000 0.887 149 K HN 1.484 nan 8.250 nan 0.000 0.481 150 G N 2.411 111.222 108.800 0.018 0.000 2.196 150 G HA2 -0.272 3.701 3.960 0.021 0.000 0.268 150 G HA3 -0.272 3.701 3.960 0.021 0.000 0.268 150 G C -0.112 174.822 174.900 0.058 0.000 0.975 150 G CA 0.663 45.780 45.100 0.029 0.000 0.648 150 G HN 0.569 nan 8.290 nan 0.000 0.538 151 L N 0.519 121.795 121.223 0.089 0.000 2.386 151 L HA 0.490 4.842 4.340 0.021 0.000 0.271 151 L C 0.129 177.203 176.870 0.340 0.000 0.993 151 L CA -0.918 54.035 54.840 0.188 0.000 0.819 151 L CB 2.206 44.327 42.059 0.103 0.000 1.294 151 L HN 0.017 nan 8.230 nan 0.000 0.414 152 T N 4.045 118.783 114.554 0.306 0.000 2.779 152 T HA 0.257 4.620 4.350 0.021 0.000 0.296 152 T C -2.144 172.650 174.700 0.156 0.000 0.938 152 T CA -0.754 61.477 62.100 0.218 0.000 1.119 152 T CB 0.693 69.636 68.868 0.126 0.000 0.891 152 T HN 0.369 nan 8.240 nan 0.000 0.526 153 P HA 0.369 nan 4.420 nan 0.000 0.278 153 P C -1.083 176.100 177.300 -0.195 0.000 1.266 153 P CA -0.730 62.150 63.100 -0.367 0.000 0.807 153 P CB 0.762 32.405 31.700 -0.094 0.000 1.094 154 S N -1.245 114.348 115.700 -0.179 0.000 2.733 154 S HA 0.372 4.854 4.470 0.021 0.000 0.294 154 S C -0.368 174.318 174.600 0.144 0.000 1.149 154 S CA -1.020 57.207 58.200 0.045 0.000 1.034 154 S CB 0.780 64.072 63.200 0.154 0.000 1.015 154 S HN 0.227 nan 8.310 nan 0.000 0.486 155 K N 1.921 122.397 120.400 0.126 0.000 2.550 155 K HA 0.259 4.591 4.320 0.021 0.000 0.280 155 K C 0.988 177.695 176.600 0.178 0.000 0.987 155 K CA 0.639 57.007 56.287 0.134 0.000 1.048 155 K CB 0.207 32.762 32.500 0.091 0.000 0.879 155 K HN 0.800 nan 8.250 nan 0.000 0.491 156 G N 3.673 112.540 108.800 0.112 0.000 2.606 156 G HA2 0.366 4.339 3.960 0.021 0.000 0.262 156 G HA3 0.366 4.339 3.960 0.021 0.000 0.262 156 G C -2.511 171.964 174.900 -0.709 0.000 1.394 156 G CA -1.179 43.757 45.100 -0.274 0.000 1.044 156 G HN 0.344 nan 8.290 nan 0.000 0.553 157 P HA 0.155 nan 4.420 nan 0.000 0.269 157 P C 0.651 177.762 177.300 -0.314 0.000 1.211 157 P CA 0.579 63.273 63.100 -0.677 0.000 0.781 157 P CB 0.745 32.178 31.700 -0.445 0.000 0.877 158 A N 1.581 124.290 122.820 -0.185 0.000 2.019 158 A HA -0.143 4.190 4.320 0.021 0.000 0.219 158 A C 0.627 178.111 177.584 -0.167 0.000 1.164 158 A CA 1.500 53.452 52.037 -0.141 0.000 0.644 158 A CB -0.793 18.160 19.000 -0.078 0.000 0.805 158 A HN 0.681 nan 8.150 nan 0.000 0.449 159 Q N -1.269 118.441 119.800 -0.151 0.000 2.266 159 Q HA 0.809 5.161 4.340 0.021 0.000 0.261 159 Q C -0.443 175.483 176.000 -0.123 0.000 0.985 159 Q CA -0.050 55.679 55.803 -0.123 0.000 0.873 159 Q CB 1.509 30.206 28.738 -0.069 0.000 1.306 159 Q HN 0.348 nan 8.270 nan 0.000 0.447 160 A N 0.554 123.313 122.820 -0.102 0.000 2.483 160 A HA 0.825 5.157 4.320 0.021 0.000 0.286 160 A C -0.894 176.704 177.584 0.022 0.000 1.207 160 A CA -0.837 51.187 52.037 -0.022 0.000 0.764 160 A CB 1.787 20.759 19.000 -0.047 0.000 1.341 160 A HN 0.561 nan 8.150 nan 0.000 0.428 161 S N 0.328 116.075 115.700 0.078 0.000 2.488 161 S HA 0.443 4.925 4.470 0.021 0.000 0.310 161 S C -0.791 173.826 174.600 0.027 0.000 1.093 161 S CA -0.395 57.831 58.200 0.044 0.000 1.129 161 S CB -0.311 62.934 63.200 0.075 0.000 0.989 161 S HN 0.670 nan 8.310 nan 0.000 0.479 162 V N 6.997 126.900 119.914 -0.019 0.000 2.313 162 V HA 0.265 4.397 4.120 0.021 0.000 0.252 162 V C 0.978 177.003 176.094 -0.114 0.000 1.112 162 V CA -0.344 61.935 62.300 -0.035 0.000 0.984 162 V CB -0.654 31.153 31.823 -0.027 0.000 1.157 162 V HN 1.084 nan 8.190 nan 0.000 0.493 163 N N 4.060 122.675 118.700 -0.142 0.000 2.641 163 N HA -0.244 4.508 4.740 0.021 0.000 0.267 163 N C 1.058 176.173 175.510 -0.657 0.000 1.087 163 N CA 0.574 53.462 53.050 -0.270 0.000 0.731 163 N CB -0.760 37.678 38.487 -0.082 0.000 0.886 163 N HN 1.162 nan 8.380 nan 0.000 0.547 164 G N -0.537 107.451 108.800 -1.353 0.000 5.045 164 G HA2 -0.349 3.624 3.960 0.021 0.000 0.229 164 G HA3 -0.349 3.624 3.960 0.021 0.000 0.229 164 G C 0.130 174.821 174.900 -0.347 0.000 1.440 164 G CA 0.140 44.633 45.100 -1.011 0.000 0.936 164 G HN 0.767 nan 8.290 nan 0.000 0.690 165 V N 3.326 123.111 119.914 -0.215 0.000 2.557 165 V HA 0.409 4.541 4.120 0.021 0.000 0.301 165 V C 1.309 177.359 176.094 -0.074 0.000 1.026 165 V CA 1.045 63.287 62.300 -0.097 0.000 1.137 165 V CB 0.784 32.566 31.823 -0.068 0.000 0.917 165 V HN 1.215 nan 8.190 nan 0.000 0.484 166 T N 6.607 121.139 114.554 -0.036 0.000 2.845 166 T HA 0.726 5.089 4.350 0.021 0.000 0.288 166 T C -0.724 173.960 174.700 -0.027 0.000 0.980 166 T CA -0.604 61.484 62.100 -0.020 0.000 1.071 166 T CB 0.912 69.782 68.868 0.005 0.000 0.941 166 T HN 0.797 nan 8.240 nan 0.000 0.487 167 L N 1.325 122.527 121.223 -0.035 0.000 2.671 167 L HA 0.695 5.047 4.340 0.021 0.000 0.259 167 L C -1.737 175.099 176.870 -0.057 0.000 1.021 167 L CA -1.538 53.276 54.840 -0.043 0.000 0.871 167 L CB 1.776 43.812 42.059 -0.038 0.000 1.472 167 L HN 0.599 nan 8.230 nan 0.000 0.410 168 I N 1.257 121.791 120.570 -0.060 0.000 2.336 168 I HA 0.680 4.862 4.170 0.021 0.000 0.292 168 I C 0.564 176.646 176.117 -0.059 0.000 0.991 168 I CA -0.224 61.033 61.300 -0.072 0.000 1.227 168 I CB 1.666 39.625 38.000 -0.068 0.000 1.366 168 I HN 0.770 nan 8.210 nan 0.000 0.466 169 G N 3.581 112.343 108.800 -0.063 0.000 2.452 169 G HA2 0.434 4.407 3.960 0.021 0.000 0.324 169 G HA3 0.434 4.407 3.960 0.021 0.000 0.324 169 G C -0.041 174.835 174.900 -0.039 0.000 1.214 169 G CA -0.227 44.846 45.100 -0.046 0.000 0.947 169 G HN 0.608 nan 8.290 nan 0.000 0.478 170 E N 0.841 121.025 120.200 -0.028 0.000 2.042 170 E HA -0.009 4.353 4.350 0.021 0.000 0.189 170 E C 2.643 179.234 176.600 -0.016 0.000 0.974 170 E CA 1.353 57.740 56.400 -0.021 0.000 0.806 170 E CB 0.171 29.861 29.700 -0.016 0.000 0.769 170 E HN 0.406 nan 8.360 nan 0.000 0.451 171 S N -0.190 115.502 115.700 -0.014 0.000 2.343 171 S HA -0.047 4.435 4.470 0.021 0.000 0.212 171 S C 0.883 175.479 174.600 -0.006 0.000 1.033 171 S CA 0.578 58.773 58.200 -0.008 0.000 1.004 171 S CB -0.180 63.015 63.200 -0.007 0.000 0.977 171 S HN 0.177 nan 8.310 nan 0.000 0.427 172 V N 2.677 122.587 119.914 -0.007 0.000 2.732 172 V HA 0.403 4.536 4.120 0.021 0.000 0.297 172 V C -0.164 175.923 176.094 -0.012 0.000 1.060 172 V CA -0.735 61.565 62.300 0.001 0.000 1.038 172 V CB 1.309 33.137 31.823 0.010 0.000 1.003 172 V HN 0.371 nan 8.190 nan 0.000 0.481 173 K N 3.421 123.820 120.400 -0.001 0.000 2.276 173 K HA 0.337 4.670 4.320 0.021 0.000 0.283 173 K C 0.549 177.098 176.600 -0.084 0.000 1.044 173 K CA 0.824 57.093 56.287 -0.032 0.000 0.944 173 K CB 1.187 33.690 32.500 0.004 0.000 1.012 173 K HN 0.850 nan 8.250 nan 0.000 0.472 174 T N 0.553 114.974 114.554 -0.222 0.000 2.975 174 T HA 0.073 4.435 4.350 0.021 0.000 0.257 174 T C 0.289 174.456 174.700 -0.887 0.000 1.003 174 T CA -0.170 61.663 62.100 -0.445 0.000 0.932 174 T CB -0.068 68.643 68.868 -0.262 0.000 1.087 174 T HN 0.619 nan 8.240 nan 0.000 0.512 175 Q N 0.784 120.228 119.800 -0.593 0.000 2.296 175 Q HA 0.562 4.914 4.340 0.021 0.000 0.257 175 Q C -1.262 174.465 176.000 -0.454 0.000 0.942 175 Q CA -0.710 54.784 55.803 -0.516 0.000 0.939 175 Q CB 0.349 28.952 28.738 -0.226 0.000 1.198 175 Q HN 0.459 nan 8.270 nan 0.000 0.429 176 F N 1.681 121.630 119.950 -0.002 0.000 2.585 176 F HA 0.552 5.091 4.527 0.020 0.000 0.350 176 F C 0.135 175.934 175.800 -0.001 0.000 1.074 176 F CA -1.431 56.535 58.000 -0.056 0.000 1.032 176 F CB 1.336 40.201 39.000 -0.225 0.000 1.330 176 F HN 0.467 nan 8.300 nan 0.000 0.495 177 N N -0.235 118.561 118.700 0.159 0.000 2.321 177 N HA 0.349 5.102 4.740 0.021 0.000 0.299 177 N C -1.641 173.791 175.510 -0.130 0.000 1.048 177 N CA -0.742 52.347 53.050 0.064 0.000 0.836 177 N CB 1.263 39.765 38.487 0.025 0.000 1.269 177 N HN 0.352 nan 8.380 nan 0.000 0.486 178 Y N 0.894 121.040 120.300 -0.257 0.000 2.419 178 Y HA 0.612 5.175 4.550 0.022 0.000 0.328 178 Y C -0.346 175.174 175.900 -0.634 0.000 1.162 178 Y CA -0.499 57.444 58.100 -0.261 0.000 1.174 178 Y CB 1.010 39.362 38.460 -0.180 0.000 1.228 178 Y HN 0.340 nan 8.280 nan 0.000 0.473 179 F N 0.684 120.648 119.950 0.023 0.000 2.601 179 F HA 0.572 5.112 4.527 0.021 0.000 0.309 179 F C -0.417 175.430 175.800 0.078 0.000 1.089 179 F CA -1.245 56.775 58.000 0.034 0.000 0.940 179 F CB 2.257 41.231 39.000 -0.043 0.000 1.273 179 F HN 0.185 nan 8.300 nan 0.000 0.450 180 K N 1.801 122.408 120.400 0.346 0.000 2.477 180 K HA 0.626 4.958 4.320 0.021 0.000 0.255 180 K C -1.634 175.161 176.600 0.325 0.000 0.952 180 K CA -0.871 55.600 56.287 0.307 0.000 0.826 180 K CB 2.325 34.912 32.500 0.144 0.000 1.331 180 K HN 0.692 nan 8.250 nan 0.000 0.437 181 K N 2.385 122.956 120.400 0.286 0.000 2.482 181 K HA 0.317 4.649 4.320 0.021 0.000 0.251 181 K C -0.335 176.326 176.600 0.103 0.000 0.936 181 K CA -0.573 55.799 56.287 0.142 0.000 0.791 181 K CB 2.192 34.704 32.500 0.020 0.000 1.213 181 K HN 0.318 nan 8.250 nan 0.000 0.428 182 V N 0.622 120.573 119.914 0.061 0.000 3.151 182 V HA 0.108 4.241 4.120 0.021 0.000 0.241 182 V C -0.241 175.869 176.094 0.027 0.000 1.173 182 V CA 0.571 62.901 62.300 0.048 0.000 1.154 182 V CB 0.452 32.302 31.823 0.045 0.000 0.898 182 V HN 0.734 nan 8.190 nan 0.000 0.473 183 D N -0.740 119.668 120.400 0.013 0.000 2.752 183 D HA 0.415 5.067 4.640 0.021 0.000 0.242 183 D C 0.870 177.162 176.300 -0.014 0.000 1.295 183 D CA 0.855 54.856 54.000 0.001 0.000 0.846 183 D CB 0.871 41.675 40.800 0.006 0.000 1.454 183 D HN 0.272 nan 8.370 nan 0.000 0.535 184 G N 1.331 110.111 108.800 -0.034 0.000 2.435 184 G HA2 -0.324 3.648 3.960 0.021 0.000 0.245 184 G HA3 -0.324 3.648 3.960 0.021 0.000 0.245 184 G C 0.461 175.324 174.900 -0.060 0.000 1.073 184 G CA 0.523 45.589 45.100 -0.056 0.000 0.638 184 G HN 0.475 nan 8.290 nan 0.000 0.521 185 I N 2.761 123.315 120.570 -0.027 0.000 2.353 185 I HA 0.516 4.698 4.170 0.021 0.000 0.293 185 I C 1.038 177.166 176.117 0.018 0.000 0.992 185 I CA -1.368 59.927 61.300 -0.008 0.000 1.268 185 I CB 1.167 39.173 38.000 0.009 0.000 1.387 185 I HN 0.336 nan 8.210 nan 0.000 0.478 186 I N 3.462 124.051 120.570 0.032 0.000 2.872 186 I HA 0.115 4.298 4.170 0.021 0.000 0.291 186 I C 0.099 176.277 176.117 0.101 0.000 1.216 186 I CA 0.374 61.734 61.300 0.100 0.000 1.424 186 I CB 0.075 38.150 38.000 0.125 0.000 1.351 186 I HN 0.480 nan 8.210 nan 0.000 0.592 187 Q N 2.910 122.789 119.800 0.131 0.000 2.297 187 Q HA 0.470 4.823 4.340 0.021 0.000 0.269 187 Q C -0.938 175.121 176.000 0.098 0.000 1.051 187 Q CA -0.922 54.940 55.803 0.099 0.000 0.869 187 Q CB 1.554 30.348 28.738 0.093 0.000 1.346 187 Q HN 0.683 nan 8.270 nan 0.000 0.457 188 Q N 0.893 120.739 119.800 0.075 0.000 2.331 188 Q HA 0.421 4.773 4.340 0.021 0.000 0.257 188 Q C -1.075 174.968 176.000 0.072 0.000 0.957 188 Q CA -0.028 55.816 55.803 0.070 0.000 0.923 188 Q CB 0.667 29.438 28.738 0.054 0.000 1.212 188 Q HN 0.444 nan 8.270 nan 0.000 0.443 189 L N 6.184 127.457 121.223 0.084 0.000 2.319 189 L HA 0.405 4.757 4.340 0.021 0.000 0.280 189 L C -1.776 175.180 176.870 0.143 0.000 1.099 189 L CA -1.953 52.961 54.840 0.124 0.000 0.828 189 L CB 0.649 42.788 42.059 0.133 0.000 1.150 189 L HN 0.521 nan 8.230 nan 0.000 0.442 190 P HA -0.040 nan 4.420 nan 0.000 0.266 190 P C -0.514 176.769 177.300 -0.028 0.000 1.193 190 P CA -0.134 62.994 63.100 0.047 0.000 0.770 190 P CB 0.355 32.079 31.700 0.041 0.000 0.836 191 E N 1.272 121.414 120.200 -0.097 0.000 2.414 191 E HA 0.179 4.542 4.350 0.021 0.000 0.263 191 E C 0.185 176.572 176.600 -0.356 0.000 1.000 191 E CA 0.557 56.834 56.400 -0.205 0.000 0.914 191 E CB 0.194 29.775 29.700 -0.198 0.000 0.948 191 E HN 0.480 nan 8.360 nan 0.000 0.444 192 T N -0.164 114.052 114.554 -0.563 0.000 2.864 192 T HA 0.586 4.948 4.350 0.021 0.000 0.299 192 T C -0.476 173.662 174.700 -0.936 0.000 1.166 192 T CA -0.793 60.846 62.100 -0.768 0.000 1.007 192 T CB 0.534 68.770 68.868 -1.052 0.000 1.219 192 T HN 0.265 nan 8.240 nan 0.000 0.506 193 Y N -0.522 119.439 120.300 -0.565 0.000 2.519 193 Y HA 0.710 5.272 4.550 0.019 0.000 0.324 193 Y C -0.376 175.077 175.900 -0.746 0.000 1.214 193 Y CA -1.211 56.609 58.100 -0.465 0.000 1.260 193 Y CB 1.257 39.612 38.460 -0.176 0.000 1.311 193 Y HN 0.565 nan 8.280 nan 0.000 0.505 194 F N -0.207 119.804 119.950 0.103 0.000 2.520 194 F HA 0.359 4.900 4.527 0.023 0.000 0.322 194 F C 0.062 175.898 175.800 0.060 0.000 1.103 194 F CA -1.207 56.810 58.000 0.028 0.000 0.926 194 F CB 1.787 40.777 39.000 -0.017 0.000 1.154 194 F HN 0.376 nan 8.300 nan 0.000 0.453 195 T N -0.696 114.002 114.554 0.240 0.000 2.926 195 T HA 0.050 4.412 4.350 0.021 0.000 0.307 195 T C 0.482 175.273 174.700 0.151 0.000 1.059 195 T CA -0.563 61.638 62.100 0.168 0.000 1.122 195 T CB 1.142 70.102 68.868 0.152 0.000 0.972 195 T HN 0.579 nan 8.240 nan 0.000 0.545 196 Q N 0.422 120.285 119.800 0.105 0.000 2.360 196 Q HA 0.229 4.581 4.340 0.021 0.000 0.202 196 Q C 0.676 176.695 176.000 0.031 0.000 0.915 196 Q CA 0.268 56.106 55.803 0.060 0.000 0.943 196 Q CB -0.419 28.334 28.738 0.025 0.000 1.064 196 Q HN 0.893 nan 8.270 nan 0.000 0.511 197 S N 0.621 116.359 115.700 0.063 0.000 3.477 197 S HA -0.243 4.240 4.470 0.021 0.000 0.371 197 S C -0.325 174.289 174.600 0.024 0.000 0.965 197 S CA 0.709 58.943 58.200 0.057 0.000 1.239 197 S CB -0.871 62.356 63.200 0.046 0.000 0.918 197 S HN 0.390 nan 8.310 nan 0.000 0.498 198 R N 0.425 120.940 120.500 0.024 0.000 2.720 198 R HA 0.653 5.006 4.340 0.021 0.000 0.272 198 R C -0.491 175.852 176.300 0.073 0.000 0.991 198 R CA -1.012 55.077 56.100 -0.020 0.000 1.010 198 R CB 0.798 30.981 30.300 -0.195 0.000 1.141 198 R HN 0.119 nan 8.270 nan 0.000 0.494 199 D N 0.061 120.502 120.400 0.068 0.000 2.449 199 D HA 0.202 4.854 4.640 0.021 0.000 0.250 199 D C 0.423 176.818 176.300 0.159 0.000 1.050 199 D CA -0.590 53.461 54.000 0.085 0.000 1.024 199 D CB 1.639 42.469 40.800 0.051 0.000 1.218 199 D HN 0.124 nan 8.370 nan 0.000 0.566 200 L N 0.829 122.100 121.223 0.080 0.000 2.202 200 L HA 0.039 4.391 4.340 0.021 0.000 0.205 200 L C 1.751 178.666 176.870 0.075 0.000 1.083 200 L CA 1.328 56.215 54.840 0.080 0.000 0.790 200 L CB -0.338 41.702 42.059 -0.031 0.000 0.942 200 L HN 0.312 nan 8.230 nan 0.000 0.452 201 E N 0.398 120.625 120.200 0.045 0.000 2.169 201 E HA -0.243 4.120 4.350 0.021 0.000 0.202 201 E C 0.743 177.372 176.600 0.049 0.000 1.016 201 E CA 1.654 58.076 56.400 0.036 0.000 0.817 201 E CB -0.237 29.480 29.700 0.029 0.000 0.736 201 E HN 0.703 nan 8.360 nan 0.000 0.462 202 D N -1.805 118.634 120.400 0.065 0.000 2.620 202 D HA -0.008 4.644 4.640 0.021 0.000 0.260 202 D C -0.503 175.833 176.300 0.060 0.000 1.367 202 D CA -0.653 53.376 54.000 0.047 0.000 0.805 202 D CB -1.019 39.788 40.800 0.012 0.000 1.096 202 D HN 0.025 nan 8.370 nan 0.000 0.488 203 F N 2.500 122.444 119.950 -0.009 0.000 2.539 203 F HA 0.096 4.635 4.527 0.021 0.000 0.393 203 F C 0.308 176.109 175.800 0.002 0.000 1.032 203 F CA 0.313 58.310 58.000 -0.006 0.000 1.120 203 F CB 0.434 39.429 39.000 -0.009 0.000 1.014 203 F HN -0.283 nan 8.300 nan 0.000 0.546 204 K N 8.201 128.349 120.400 -0.421 0.000 2.213 204 K HA 0.334 4.666 4.320 0.021 0.000 0.270 204 K C -2.462 173.942 176.600 -0.327 0.000 1.002 204 K CA -2.020 54.124 56.287 -0.237 0.000 0.868 204 K CB 1.212 33.610 32.500 -0.171 0.000 1.093 204 K HN 0.299 nan 8.250 nan 0.000 0.454 205 P HA 0.097 nan 4.420 nan 0.000 0.261 205 P C 0.207 177.500 177.300 -0.012 0.000 1.183 205 P CA 0.213 63.355 63.100 0.070 0.000 0.761 205 P CB 0.482 32.252 31.700 0.116 0.000 0.785 206 R N 0.979 121.475 120.500 -0.006 0.000 2.397 206 R HA 0.199 4.551 4.340 0.021 0.000 0.241 206 R C 0.489 176.804 176.300 0.025 0.000 0.914 206 R CA 0.169 56.261 56.100 -0.012 0.000 1.071 206 R CB 0.384 30.660 30.300 -0.041 0.000 1.116 206 R HN 0.645 nan 8.270 nan 0.000 0.524 207 S N -2.259 113.474 115.700 0.054 0.000 2.656 207 S HA 0.116 4.598 4.470 0.021 0.000 0.273 207 S C 0.302 174.959 174.600 0.094 0.000 1.168 207 S CA -0.859 57.380 58.200 0.065 0.000 0.817 207 S CB 1.740 64.975 63.200 0.059 0.000 1.146 207 S HN -0.081 nan 8.310 nan 0.000 0.475 208 Q N 0.645 120.510 119.800 0.108 0.000 2.050 208 Q HA -0.050 4.302 4.340 0.021 0.000 0.202 208 Q C 2.086 178.213 176.000 0.210 0.000 0.980 208 Q CA 2.619 58.513 55.803 0.151 0.000 0.840 208 Q CB -0.493 28.339 28.738 0.157 0.000 0.898 208 Q HN 0.797 nan 8.270 nan 0.000 0.424 209 M N -0.337 119.366 119.600 0.173 0.000 2.080 209 M HA -0.255 4.237 4.480 0.021 0.000 0.260 209 M C 1.880 178.277 176.300 0.163 0.000 1.068 209 M CA 2.078 57.418 55.300 0.067 0.000 1.109 209 M CB -0.132 32.337 32.600 -0.219 0.000 1.342 209 M HN 0.302 nan 8.290 nan 0.000 0.405 210 E N -0.706 119.568 120.200 0.124 0.000 2.038 210 E HA -0.188 4.174 4.350 0.021 0.000 0.195 210 E C 1.665 178.387 176.600 0.204 0.000 1.000 210 E CA 2.318 58.812 56.400 0.157 0.000 0.803 210 E CB -0.029 29.758 29.700 0.145 0.000 0.750 210 E HN 0.556 nan 8.360 nan 0.000 0.448 211 T N 1.085 115.744 114.554 0.175 0.000 2.607 211 T HA -0.207 4.156 4.350 0.021 0.000 0.267 211 T C 1.224 176.027 174.700 0.171 0.000 1.049 211 T CA 1.700 63.894 62.100 0.156 0.000 1.162 211 T CB -0.608 68.340 68.868 0.133 0.000 0.863 211 T HN 0.204 nan 8.240 nan 0.000 0.424 212 D N 0.680 121.231 120.400 0.250 0.000 2.127 212 D HA -0.115 4.538 4.640 0.021 0.000 0.190 212 D C 1.639 178.087 176.300 0.245 0.000 1.000 212 D CA 0.954 55.156 54.000 0.336 0.000 0.839 212 D CB -0.703 40.456 40.800 0.598 0.000 0.955 212 D HN 0.321 nan 8.370 nan 0.000 0.446 213 F N 0.938 120.848 119.950 -0.067 0.000 2.087 213 F HA -0.221 4.319 4.527 0.022 0.000 0.299 213 F C 2.055 177.715 175.800 -0.234 0.000 1.100 213 F CA 1.426 59.088 58.000 -0.564 0.000 1.226 213 F CB -0.401 38.172 39.000 -0.712 0.000 0.983 213 F HN -0.047 nan 8.300 nan 0.000 0.479 214 L N -0.358 120.757 121.223 -0.181 0.000 2.156 214 L HA -0.145 4.208 4.340 0.021 0.000 0.208 214 L C 2.390 179.174 176.870 -0.144 0.000 1.095 214 L CA 1.597 56.309 54.840 -0.213 0.000 0.770 214 L CB -0.575 41.472 42.059 -0.020 0.000 0.914 214 L HN 0.190 nan 8.230 nan 0.000 0.439 215 E N 0.203 120.377 120.200 -0.044 0.000 2.051 215 E HA -0.020 4.342 4.350 0.021 0.000 0.189 215 E C 0.921 177.520 176.600 -0.000 0.000 0.979 215 E CA 0.662 57.064 56.400 0.002 0.000 0.803 215 E CB 0.084 29.819 29.700 0.058 0.000 0.761 215 E HN 0.243 nan 8.360 nan 0.000 0.451 216 L N 0.170 121.409 121.223 0.027 0.000 2.488 216 L HA 0.522 4.874 4.340 0.021 0.000 0.249 216 L C 0.295 177.171 176.870 0.011 0.000 1.151 216 L CA -0.680 54.202 54.840 0.070 0.000 0.806 216 L CB 0.656 42.838 42.059 0.205 0.000 1.261 216 L HN 0.062 nan 8.230 nan 0.000 0.484 217 A N -0.002 122.854 122.820 0.060 0.000 2.312 217 A HA 0.388 4.721 4.320 0.021 0.000 0.326 217 A C 0.624 178.280 177.584 0.120 0.000 1.172 217 A CA -0.597 51.470 52.037 0.050 0.000 0.821 217 A CB 1.118 20.149 19.000 0.051 0.000 1.166 217 A HN 0.781 nan 8.150 nan 0.000 0.493 218 M N 1.681 121.348 119.600 0.111 0.000 2.147 218 M HA -0.278 4.214 4.480 0.021 0.000 0.253 218 M C 1.062 177.523 176.300 0.269 0.000 1.075 218 M CA 3.046 58.468 55.300 0.204 0.000 1.085 218 M CB -1.043 31.667 32.600 0.183 0.000 1.305 218 M HN 0.890 nan 8.290 nan 0.000 0.409 219 D N -1.078 119.432 120.400 0.183 0.000 2.084 219 D HA -0.182 4.471 4.640 0.021 0.000 0.196 219 D C 1.849 178.233 176.300 0.140 0.000 0.985 219 D CA 1.452 55.542 54.000 0.151 0.000 0.826 219 D CB -0.514 40.348 40.800 0.103 0.000 0.978 219 D HN 0.538 nan 8.370 nan 0.000 0.456 220 E N 0.124 120.404 120.200 0.134 0.000 2.171 220 E HA -0.224 4.139 4.350 0.021 0.000 0.197 220 E C 1.565 178.262 176.600 0.161 0.000 0.997 220 E CA 0.903 57.373 56.400 0.117 0.000 0.810 220 E CB -0.423 29.340 29.700 0.105 0.000 0.738 220 E HN 0.395 nan 8.360 nan 0.000 0.467 221 F N 0.412 120.425 119.950 0.105 0.000 2.053 221 F HA -0.023 4.516 4.527 0.020 0.000 0.292 221 F C 2.098 177.973 175.800 0.125 0.000 1.125 221 F CA 1.754 59.853 58.000 0.166 0.000 1.193 221 F CB -0.490 38.640 39.000 0.217 0.000 0.996 221 F HN 0.012 nan 8.300 nan 0.000 0.470 222 I N 0.352 121.018 120.570 0.160 0.000 2.181 222 I HA -0.398 3.785 4.170 0.021 0.000 0.247 222 I C 2.609 178.669 176.117 -0.094 0.000 1.081 222 I CA 1.508 62.789 61.300 -0.032 0.000 1.340 222 I CB -0.712 37.357 38.000 0.116 0.000 1.036 222 I HN 0.385 nan 8.210 nan 0.000 0.417 223 Q N 0.963 120.742 119.800 -0.034 0.000 1.975 223 Q HA -0.287 4.065 4.340 0.021 0.000 0.205 223 Q C 2.374 178.290 176.000 -0.140 0.000 0.990 223 Q CA 2.193 57.962 55.803 -0.058 0.000 0.845 223 Q CB -0.262 28.465 28.738 -0.018 0.000 0.913 223 Q HN 0.360 nan 8.270 nan 0.000 0.420 224 R N -0.719 119.668 120.500 -0.189 0.000 2.117 224 R HA -0.181 4.172 4.340 0.021 0.000 0.243 224 R C 1.584 177.552 176.300 -0.553 0.000 1.143 224 R CA 1.760 57.652 56.100 -0.346 0.000 0.968 224 R CB -0.372 29.709 30.300 -0.365 0.000 0.863 224 R HN 0.303 nan 8.270 nan 0.000 0.444 225 Y N 0.285 120.311 120.300 -0.455 0.000 2.468 225 Y HA 0.285 4.847 4.550 0.021 0.000 0.268 225 Y C -0.302 175.412 175.900 -0.311 0.000 1.177 225 Y CA -0.164 57.670 58.100 -0.444 0.000 1.265 225 Y CB 0.369 38.406 38.460 -0.706 0.000 1.103 225 Y HN -0.063 nan 8.280 nan 0.000 0.522 226 K N 0.774 121.083 120.400 -0.151 0.000 4.868 226 K HA -0.196 4.137 4.320 0.021 0.000 0.324 226 K C -0.428 176.155 176.600 -0.028 0.000 0.971 226 K CA 0.317 56.558 56.287 -0.077 0.000 1.034 226 K CB -1.524 30.941 32.500 -0.059 0.000 1.672 226 K HN 0.383 nan 8.250 nan 0.000 0.426 227 L N 0.847 122.057 121.223 -0.022 0.000 3.333 227 L HA 0.127 4.479 4.340 0.021 0.000 0.299 227 L C -0.141 176.833 176.870 0.172 0.000 1.256 227 L CA -0.477 54.412 54.840 0.082 0.000 1.037 227 L CB 0.623 42.564 42.059 -0.196 0.000 1.423 227 L HN 0.282 nan 8.230 nan 0.000 0.605 228 E N 1.024 121.272 120.200 0.081 0.000 2.558 228 E HA 0.247 4.610 4.350 0.021 0.000 0.255 228 E C 1.171 177.770 176.600 -0.002 0.000 0.968 228 E CA 1.183 57.610 56.400 0.045 0.000 0.939 228 E CB 0.226 29.931 29.700 0.008 0.000 0.921 228 E HN 0.307 nan 8.360 nan 0.000 0.477 229 G N 2.546 111.349 108.800 0.004 0.000 2.273 229 G HA2 -0.322 3.650 3.960 0.021 0.000 0.280 229 G HA3 -0.322 3.650 3.960 0.021 0.000 0.280 229 G C 0.081 174.889 174.900 -0.153 0.000 1.047 229 G CA 0.218 45.279 45.100 -0.066 0.000 0.869 229 G HN 0.575 nan 8.290 nan 0.000 0.502 230 Y N -0.774 119.544 120.300 0.030 0.000 2.444 230 Y HA 0.452 5.013 4.550 0.018 0.000 0.249 230 Y C 1.880 177.811 175.900 0.051 0.000 1.134 230 Y CA 0.539 58.655 58.100 0.026 0.000 1.261 230 Y CB 0.674 39.142 38.460 0.012 0.000 1.143 230 Y HN 1.373 nan 8.280 nan 0.000 0.523 231 A N -0.055 122.887 122.820 0.203 0.000 2.914 231 A HA -0.302 4.030 4.320 0.021 0.000 0.280 231 A C 1.057 178.751 177.584 0.184 0.000 1.447 231 A CA 0.796 52.931 52.037 0.164 0.000 0.759 231 A CB -2.617 16.454 19.000 0.118 0.000 1.034 231 A HN 0.520 nan 8.150 nan 0.000 0.529 232 F N 0.859 120.844 119.950 0.059 0.000 2.014 232 F HA -0.112 4.427 4.527 0.020 0.000 0.295 232 F C 2.174 177.947 175.800 -0.044 0.000 1.145 232 F CA 2.676 60.668 58.000 -0.013 0.000 1.178 232 F CB -0.512 38.503 39.000 0.025 0.000 0.972 232 F HN 0.636 nan 8.300 nan 0.000 0.476 233 E N -0.883 119.328 120.200 0.018 0.000 2.197 233 E HA -0.402 3.960 4.350 0.021 0.000 0.205 233 E C 2.373 178.879 176.600 -0.157 0.000 1.029 233 E CA 2.049 58.350 56.400 -0.165 0.000 0.828 233 E CB -0.911 28.822 29.700 0.054 0.000 0.737 233 E HN 0.738 nan 8.360 nan 0.000 0.464 234 H N -0.091 118.902 119.070 -0.127 0.000 2.321 234 H HA -0.115 4.452 4.556 0.018 0.000 0.300 234 H C 2.081 177.298 175.328 -0.184 0.000 1.087 234 H CA 1.965 57.944 56.048 -0.116 0.000 1.319 234 H CB 0.034 29.731 29.762 -0.108 0.000 1.379 234 H HN 0.311 nan 8.280 nan 0.000 0.501 235 I N 0.596 120.961 120.570 -0.341 0.000 2.206 235 I HA -0.218 3.965 4.170 0.021 0.000 0.239 235 I C 2.883 178.871 176.117 -0.215 0.000 1.078 235 I CA 0.968 62.053 61.300 -0.358 0.000 1.367 235 I CB -0.289 37.494 38.000 -0.363 0.000 1.078 235 I HN 0.124 nan 8.210 nan 0.000 0.413 236 V N -0.589 119.084 119.914 -0.403 0.000 2.313 236 V HA -0.347 3.786 4.120 0.021 0.000 0.253 236 V C 2.228 178.259 176.094 -0.105 0.000 1.070 236 V CA 2.001 64.081 62.300 -0.367 0.000 1.057 236 V CB -1.507 29.825 31.823 -0.819 0.000 0.653 236 V HN 0.327 nan 8.190 nan 0.000 0.450 237 Y N 1.778 121.975 120.300 -0.172 0.000 2.490 237 Y HA 0.532 5.094 4.550 0.020 0.000 0.285 237 Y C 1.962 177.738 175.900 -0.206 0.000 1.117 237 Y CA -0.395 57.631 58.100 -0.122 0.000 1.262 237 Y CB -0.996 37.414 38.460 -0.082 0.000 1.043 237 Y HN 0.408 nan 8.280 nan 0.000 0.553 238 G N -0.419 108.281 108.800 -0.166 0.000 2.543 238 G HA2 0.215 4.187 3.960 0.021 0.000 0.290 238 G HA3 0.215 4.187 3.960 0.021 0.000 0.290 238 G C -1.188 173.369 174.900 -0.573 0.000 1.310 238 G CA -0.384 44.488 45.100 -0.380 0.000 1.025 238 G HN 0.060 nan 8.290 nan 0.000 0.502 239 D N -0.736 119.326 120.400 -0.564 0.000 2.317 239 D HA 0.305 4.958 4.640 0.021 0.000 0.234 239 D C 0.231 176.309 176.300 -0.370 0.000 1.112 239 D CA -0.874 52.755 54.000 -0.618 0.000 0.840 239 D CB 0.577 41.175 40.800 -0.336 0.000 1.078 239 D HN 0.199 nan 8.370 nan 0.000 0.486 240 F N 1.258 121.082 119.950 -0.210 0.000 2.684 240 F HA 0.286 4.823 4.527 0.016 0.000 0.298 240 F C 0.716 176.603 175.800 0.145 0.000 1.120 240 F CA -1.101 56.853 58.000 -0.076 0.000 1.332 240 F CB -0.891 38.031 39.000 -0.130 0.000 0.986 240 F HN 0.126 nan 8.300 nan 0.000 0.524 241 S N -0.053 115.667 115.700 0.034 0.000 2.546 241 S HA -0.071 4.411 4.470 0.021 0.000 0.290 241 S C -0.221 174.534 174.600 0.258 0.000 1.290 241 S CA -0.257 58.022 58.200 0.131 0.000 1.069 241 S CB 0.134 63.348 63.200 0.023 0.000 0.846 241 S HN 0.520 nan 8.310 nan 0.000 0.495 242 H N 2.221 121.383 119.070 0.152 0.000 2.565 242 H HA 0.473 5.032 4.556 0.005 0.000 0.231 242 H C 1.255 176.617 175.328 0.056 0.000 1.692 242 H CA 0.313 56.429 56.048 0.113 0.000 1.269 242 H CB -0.533 29.295 29.762 0.111 0.000 1.615 242 H HN 1.063 nan 8.280 nan 0.000 0.554 243 G N 2.508 111.255 108.800 -0.089 0.000 2.254 243 G HA2 -0.260 3.713 3.960 0.021 0.000 0.225 243 G HA3 -0.260 3.713 3.960 0.021 0.000 0.225 243 G C 0.287 175.138 174.900 -0.083 0.000 1.003 243 G CA 0.013 45.024 45.100 -0.147 0.000 0.622 243 G HN 0.663 nan 8.290 nan 0.000 0.507 244 Q N 1.744 121.515 119.800 -0.049 0.000 2.474 244 Q HA 0.390 4.742 4.340 0.021 0.000 0.256 244 Q C 0.673 176.631 176.000 -0.069 0.000 1.048 244 Q CA -0.228 55.543 55.803 -0.054 0.000 0.922 244 Q CB 1.124 29.841 28.738 -0.035 0.000 1.288 244 Q HN 0.829 nan 8.270 nan 0.000 0.484 245 L N 0.525 121.688 121.223 -0.101 0.000 2.360 245 L HA 0.423 4.776 4.340 0.021 0.000 0.276 245 L C 0.377 177.160 176.870 -0.146 0.000 1.121 245 L CA 1.703 56.462 54.840 -0.136 0.000 0.845 245 L CB -0.565 41.381 42.059 -0.189 0.000 1.143 245 L HN 0.995 nan 8.230 nan 0.000 0.452 246 G N 3.523 112.252 108.800 -0.119 0.000 2.894 246 G HA2 -0.170 3.803 3.960 0.021 0.000 0.247 246 G HA3 -0.170 3.803 3.960 0.021 0.000 0.247 246 G C 0.273 175.150 174.900 -0.037 0.000 1.442 246 G CA -0.301 44.747 45.100 -0.088 0.000 0.897 246 G HN 1.431 nan 8.290 nan 0.000 0.550 247 G N -1.298 107.515 108.800 0.023 0.000 2.690 247 G HA2 0.464 4.436 3.960 0.021 0.000 0.239 247 G HA3 0.464 4.436 3.960 0.021 0.000 0.239 247 G C 0.276 175.195 174.900 0.032 0.000 1.233 247 G CA -0.069 45.075 45.100 0.072 0.000 0.847 247 G HN 1.227 nan 8.290 nan 0.000 0.588 248 L N 1.989 123.107 121.223 -0.176 0.000 2.264 248 L HA 0.344 4.697 4.340 0.021 0.000 0.287 248 L C -0.067 176.344 176.870 -0.766 0.000 1.039 248 L CA -0.563 54.081 54.840 -0.326 0.000 0.829 248 L CB 0.148 42.022 42.059 -0.307 0.000 1.211 248 L HN 0.589 nan 8.230 nan 0.000 0.427 249 H N 3.983 122.761 119.070 -0.487 0.000 2.595 249 H HA 0.364 4.933 4.556 0.022 0.000 0.346 249 H C -0.858 174.308 175.328 -0.270 0.000 1.181 249 H CA -0.908 54.885 56.048 -0.425 0.000 1.242 249 H CB 3.049 32.673 29.762 -0.231 0.000 1.652 249 H HN 0.385 nan 8.280 nan 0.000 0.548 250 L N 1.562 122.756 121.223 -0.048 0.000 2.307 250 L HA 0.183 4.535 4.340 0.021 0.000 0.284 250 L C 1.140 177.938 176.870 -0.120 0.000 1.023 250 L CA -0.425 54.358 54.840 -0.094 0.000 0.810 250 L CB 1.500 43.363 42.059 -0.327 0.000 1.231 250 L HN 0.692 nan 8.230 nan 0.000 0.423 251 M N 4.196 123.734 119.600 -0.103 0.000 2.065 251 M HA -0.156 4.336 4.480 0.021 0.000 0.259 251 M C 1.585 177.701 176.300 -0.308 0.000 1.069 251 M CA 2.406 57.630 55.300 -0.127 0.000 1.110 251 M CB -0.413 32.201 32.600 0.024 0.000 1.328 251 M HN 0.843 nan 8.290 nan 0.000 0.405 252 I N 0.205 120.583 120.570 -0.321 0.000 2.335 252 I HA -0.139 4.044 4.170 0.021 0.000 0.251 252 I C 1.999 178.012 176.117 -0.173 0.000 1.129 252 I CA 1.973 62.999 61.300 -0.456 0.000 1.402 252 I CB -0.885 37.022 38.000 -0.154 0.000 1.069 252 I HN 0.396 nan 8.210 nan 0.000 0.424 253 G N 0.053 108.788 108.800 -0.108 0.000 2.421 253 G HA2 -0.157 3.815 3.960 0.021 0.000 0.217 253 G HA3 -0.157 3.815 3.960 0.021 0.000 0.217 253 G C 1.460 176.405 174.900 0.076 0.000 1.143 253 G CA 0.513 45.677 45.100 0.108 0.000 0.784 253 G HN 0.361 nan 8.290 nan 0.000 0.541 254 L N 1.227 122.411 121.223 -0.064 0.000 2.141 254 L HA 0.200 4.552 4.340 0.021 0.000 0.209 254 L C 3.121 179.893 176.870 -0.163 0.000 1.094 254 L CA 1.368 56.142 54.840 -0.110 0.000 0.763 254 L CB -0.768 41.205 42.059 -0.142 0.000 0.908 254 L HN 0.274 nan 8.230 nan 0.000 0.437 255 A N -1.168 121.494 122.820 -0.263 0.000 1.969 255 A HA -0.216 4.116 4.320 0.021 0.000 0.218 255 A C 2.435 179.905 177.584 -0.190 0.000 1.169 255 A CA 1.568 53.417 52.037 -0.313 0.000 0.635 255 A CB -0.383 18.201 19.000 -0.693 0.000 0.810 255 A HN 0.350 nan 8.150 nan 0.000 0.445 256 K N -0.260 120.066 120.400 -0.123 0.000 2.103 256 K HA -0.025 4.308 4.320 0.021 0.000 0.204 256 K C 0.719 177.235 176.600 -0.141 0.000 1.052 256 K CA 0.495 56.700 56.287 -0.137 0.000 0.945 256 K CB -0.077 32.302 32.500 -0.202 0.000 0.722 256 K HN 0.282 nan 8.250 nan 0.000 0.443 257 R N 0.852 121.259 120.500 -0.155 0.000 4.576 257 R HA 0.048 4.401 4.340 0.021 0.000 0.185 257 R C -0.032 176.179 176.300 -0.148 0.000 1.837 257 R CA 0.006 55.983 56.100 -0.205 0.000 1.520 257 R CB 0.160 30.292 30.300 -0.280 0.000 1.403 257 R HN 0.041 nan 8.270 nan 0.000 0.831 258 S N -0.096 115.531 115.700 -0.123 0.000 2.820 258 S HA 0.038 4.520 4.470 0.021 0.000 0.265 258 S C 0.928 175.483 174.600 -0.074 0.000 1.043 258 S CA -0.302 57.841 58.200 -0.095 0.000 1.245 258 S CB 0.718 63.863 63.200 -0.091 0.000 1.187 258 S HN 0.334 nan 8.310 nan 0.000 0.673 259 Q N 2.099 121.852 119.800 -0.078 0.000 2.137 259 Q HA 0.003 4.355 4.340 0.021 0.000 0.198 259 Q C 0.946 176.913 176.000 -0.055 0.000 0.960 259 Q CA 1.161 56.929 55.803 -0.060 0.000 0.847 259 Q CB -0.075 28.627 28.738 -0.059 0.000 0.915 259 Q HN 0.658 nan 8.270 nan 0.000 0.448 260 D N -0.369 119.990 120.400 -0.067 0.000 2.314 260 D HA -0.038 4.615 4.640 0.021 0.000 0.252 260 D C -0.214 176.051 176.300 -0.059 0.000 1.295 260 D CA -0.151 53.811 54.000 -0.062 0.000 0.995 260 D CB 0.140 40.895 40.800 -0.076 0.000 1.125 260 D HN -0.188 nan 8.370 nan 0.000 0.537 261 S N 0.669 116.337 115.700 -0.054 0.000 2.555 261 S HA 0.151 4.633 4.470 0.021 0.000 0.293 261 S C -2.111 172.454 174.600 -0.059 0.000 1.248 261 S CA -0.800 57.371 58.200 -0.049 0.000 1.096 261 S CB -0.186 62.989 63.200 -0.042 0.000 0.881 261 S HN 0.317 nan 8.310 nan 0.000 0.498 262 P HA 0.502 nan 4.420 nan 0.000 0.281 262 P C -1.106 176.161 177.300 -0.055 0.000 1.281 262 P CA -0.730 62.334 63.100 -0.061 0.000 0.811 262 P CB 0.589 32.259 31.700 -0.050 0.000 1.154 263 L N -0.364 120.821 121.223 -0.063 0.000 2.346 263 L HA 0.557 4.910 4.340 0.021 0.000 0.276 263 L C 0.445 177.285 176.870 -0.049 0.000 1.006 263 L CA -0.915 53.888 54.840 -0.061 0.000 0.817 263 L CB 1.591 43.597 42.059 -0.088 0.000 1.272 263 L HN 0.251 nan 8.230 nan 0.000 0.421 264 K N 1.984 122.367 120.400 -0.029 0.000 2.205 264 K HA 0.609 4.941 4.320 0.021 0.000 0.279 264 K C -1.001 175.595 176.600 -0.007 0.000 1.027 264 K CA -0.452 55.827 56.287 -0.012 0.000 0.932 264 K CB 0.971 33.476 32.500 0.008 0.000 1.032 264 K HN 0.378 nan 8.250 nan 0.000 0.466 265 L N 2.402 123.614 121.223 -0.020 0.000 2.331 265 L HA 0.522 4.875 4.340 0.021 0.000 0.268 265 L C -0.645 176.319 176.870 0.157 0.000 1.015 265 L CA -0.190 54.647 54.840 -0.004 0.000 0.807 265 L CB 1.691 43.586 42.059 -0.274 0.000 1.293 265 L HN 0.722 nan 8.230 nan 0.000 0.451 266 E N -0.011 120.411 120.200 0.370 0.000 2.506 266 E HA 0.143 4.506 4.350 0.021 0.000 0.308 266 E C -1.825 175.087 176.600 0.520 0.000 0.931 266 E CA -0.705 55.938 56.400 0.405 0.000 0.800 266 E CB 1.201 31.109 29.700 0.347 0.000 1.292 266 E HN 0.561 nan 8.360 nan 0.000 0.401 267 D N 3.211 123.824 120.400 0.355 0.000 2.520 267 D HA -0.031 4.621 4.640 0.021 0.000 0.243 267 D C 0.572 176.982 176.300 0.183 0.000 1.160 267 D CA 0.373 54.458 54.000 0.141 0.000 0.877 267 D CB 0.354 41.201 40.800 0.078 0.000 1.150 267 D HN 0.332 nan 8.370 nan 0.000 0.494 268 F N 3.444 123.301 119.950 -0.155 0.000 2.084 268 F HA 0.043 4.583 4.527 0.023 0.000 0.296 268 F C 0.796 176.570 175.800 -0.043 0.000 1.111 268 F CA 0.855 58.730 58.000 -0.209 0.000 1.224 268 F CB 0.122 38.813 39.000 -0.514 0.000 0.991 268 F HN 0.402 nan 8.300 nan 0.000 0.471 269 I N -2.200 118.324 120.570 -0.077 0.000 2.562 269 I HA 0.383 4.566 4.170 0.021 0.000 0.301 269 I C -1.847 174.232 176.117 -0.063 0.000 1.003 269 I CA -2.343 58.886 61.300 -0.118 0.000 1.127 269 I CB 1.624 39.586 38.000 -0.063 0.000 1.304 269 I HN -0.196 nan 8.210 nan 0.000 0.446 270 P HA -0.165 nan 4.420 nan 0.000 0.215 270 P C 0.804 178.087 177.300 -0.028 0.000 1.153 270 P CA 1.147 64.227 63.100 -0.034 0.000 0.853 270 P CB -0.001 31.670 31.700 -0.049 0.000 0.788 271 M N 1.387 120.964 119.600 -0.039 0.000 2.226 271 M HA -0.038 4.455 4.480 0.021 0.000 0.352 271 M C -0.084 176.207 176.300 -0.015 0.000 1.226 271 M CA 0.403 55.685 55.300 -0.030 0.000 0.943 271 M CB -0.767 31.815 32.600 -0.031 0.000 1.805 271 M HN -0.212 nan 8.290 nan 0.000 0.465 272 D N 2.727 123.130 120.400 0.004 0.000 2.255 272 D HA 0.668 5.320 4.640 0.021 0.000 0.249 272 D C -1.165 175.152 176.300 0.029 0.000 1.078 272 D CA 0.136 54.152 54.000 0.026 0.000 0.896 272 D CB 0.822 41.654 40.800 0.053 0.000 1.194 272 D HN 0.717 nan 8.370 nan 0.000 0.429 273 S N 0.850 116.570 115.700 0.035 0.000 2.615 273 S HA 0.302 4.785 4.470 0.021 0.000 0.269 273 S C 0.624 175.259 174.600 0.059 0.000 1.161 273 S CA -0.741 57.483 58.200 0.040 0.000 0.817 273 S CB 1.165 64.374 63.200 0.016 0.000 1.131 273 S HN 0.330 nan 8.310 nan 0.000 0.467 274 T N 0.742 115.335 114.554 0.065 0.000 2.737 274 T HA 0.068 4.431 4.350 0.021 0.000 0.265 274 T C 0.727 175.480 174.700 0.088 0.000 1.038 274 T CA 1.336 63.486 62.100 0.084 0.000 1.144 274 T CB -0.186 68.727 68.868 0.075 0.000 0.866 274 T HN 0.532 nan 8.240 nan 0.000 0.434 275 V N 2.322 122.273 119.914 0.060 0.000 2.509 275 V HA 0.410 4.543 4.120 0.021 0.000 0.284 275 V C 0.083 176.189 176.094 0.020 0.000 1.047 275 V CA -0.582 61.754 62.300 0.059 0.000 0.952 275 V CB 1.478 33.320 31.823 0.031 0.000 0.988 275 V HN 0.097 nan 8.190 nan 0.000 0.469 276 K N 3.528 123.941 120.400 0.023 0.000 2.426 276 K HA 0.434 4.767 4.320 0.021 0.000 0.254 276 K C -0.914 175.494 176.600 -0.318 0.000 0.936 276 K CA -0.672 55.526 56.287 -0.148 0.000 0.801 276 K CB 1.810 34.245 32.500 -0.108 0.000 1.139 276 K HN 0.625 nan 8.250 nan 0.000 0.424 277 N N 2.813 121.272 118.700 -0.401 0.000 2.514 277 N HA 0.243 4.996 4.740 0.021 0.000 0.277 277 N C -0.655 174.475 175.510 -0.633 0.000 1.126 277 N CA 0.227 53.041 53.050 -0.395 0.000 0.978 277 N CB 0.426 38.716 38.487 -0.329 0.000 1.106 277 N HN 0.350 nan 8.380 nan 0.000 0.461 278 Y N -0.190 120.014 120.300 -0.161 0.000 2.609 278 Y HA 0.436 4.998 4.550 0.020 0.000 0.342 278 Y C -0.424 175.337 175.900 -0.232 0.000 1.058 278 Y CA -1.014 57.022 58.100 -0.107 0.000 1.055 278 Y CB 1.204 39.650 38.460 -0.024 0.000 1.292 278 Y HN 0.288 nan 8.280 nan 0.000 0.476 279 F N 2.796 122.902 119.950 0.261 0.000 2.390 279 F HA 0.402 4.942 4.527 0.023 0.000 0.361 279 F C -0.066 175.791 175.800 0.096 0.000 1.124 279 F CA -0.262 57.828 58.000 0.151 0.000 1.149 279 F CB 0.202 39.290 39.000 0.146 0.000 1.160 279 F HN 0.086 nan 8.300 nan 0.000 0.501 280 I N 3.469 124.137 120.570 0.162 0.000 2.365 280 I HA 0.380 4.563 4.170 0.021 0.000 0.291 280 I C 0.183 176.339 176.117 0.065 0.000 1.004 280 I CA -0.279 61.059 61.300 0.062 0.000 1.311 280 I CB 1.350 39.323 38.000 -0.046 0.000 1.401 280 I HN 0.580 nan 8.210 nan 0.000 0.491 281 T N 0.424 115.003 114.554 0.042 0.000 2.900 281 T HA 0.305 4.667 4.350 0.021 0.000 0.303 281 T C -0.807 173.891 174.700 -0.003 0.000 1.142 281 T CA -0.983 61.132 62.100 0.026 0.000 1.007 281 T CB 1.851 70.740 68.868 0.035 0.000 1.156 281 T HN 0.478 nan 8.240 nan 0.000 0.490 282 D N 0.602 120.995 120.400 -0.011 0.000 2.455 282 D HA 0.480 5.132 4.640 0.021 0.000 0.241 282 D C 1.354 177.643 176.300 -0.017 0.000 1.138 282 D CA 0.613 54.600 54.000 -0.021 0.000 0.877 282 D CB 0.964 41.751 40.800 -0.022 0.000 1.187 282 D HN 0.762 nan 8.370 nan 0.000 0.451 283 A N 3.358 126.165 122.820 -0.022 0.000 1.841 283 A HA -0.207 4.125 4.320 0.021 0.000 0.214 283 A C 1.948 179.523 177.584 -0.015 0.000 1.195 283 A CA 1.615 53.642 52.037 -0.017 0.000 0.611 283 A CB -0.885 18.103 19.000 -0.020 0.000 0.835 283 A HN 0.700 nan 8.150 nan 0.000 0.443 284 Q N -0.298 119.491 119.800 -0.018 0.000 2.181 284 Q HA -0.147 4.206 4.340 0.021 0.000 0.205 284 Q C 1.548 177.540 176.000 -0.013 0.000 0.980 284 Q CA 2.669 58.463 55.803 -0.015 0.000 0.862 284 Q CB -0.211 28.517 28.738 -0.017 0.000 0.905 284 Q HN 0.743 nan 8.270 nan 0.000 0.429 285 T N -7.339 107.207 114.554 -0.014 0.000 3.130 285 T HA 0.409 4.772 4.350 0.021 0.000 0.288 285 T C 1.192 175.885 174.700 -0.012 0.000 0.936 285 T CA 0.292 62.384 62.100 -0.012 0.000 0.897 285 T CB 0.553 69.414 68.868 -0.013 0.000 1.178 285 T HN 0.396 nan 8.240 nan 0.000 0.543 286 G N 2.001 110.794 108.800 -0.011 0.000 2.245 286 G HA2 -0.318 3.654 3.960 0.021 0.000 0.264 286 G HA3 -0.318 3.654 3.960 0.021 0.000 0.264 286 G C 0.297 175.193 174.900 -0.007 0.000 0.985 286 G CA 0.143 45.237 45.100 -0.010 0.000 0.625 286 G HN 0.944 nan 8.290 nan 0.000 0.536 287 S N 0.866 116.561 115.700 -0.008 0.000 2.784 287 S HA 0.334 4.816 4.470 0.021 0.000 0.322 287 S C 0.963 175.563 174.600 0.000 0.000 1.234 287 S CA 0.704 58.900 58.200 -0.006 0.000 1.064 287 S CB 1.073 64.267 63.200 -0.009 0.000 0.787 287 S HN 1.580 nan 8.310 nan 0.000 0.506 288 S N 3.282 118.987 115.700 0.008 0.000 2.559 288 S HA 0.133 4.615 4.470 0.021 0.000 0.282 288 S C 0.570 175.178 174.600 0.014 0.000 1.336 288 S CA 0.198 58.412 58.200 0.024 0.000 1.037 288 S CB 0.373 63.592 63.200 0.033 0.000 0.853 288 S HN 0.707 nan 8.310 nan 0.000 0.523 289 K N 1.330 121.741 120.400 0.019 0.000 4.144 289 K HA 0.357 4.689 4.320 0.021 0.000 0.297 289 K C 0.308 176.904 176.600 -0.007 0.000 1.142 289 K CA 0.236 56.517 56.287 -0.009 0.000 1.670 289 K CB -0.273 32.206 32.500 -0.035 0.000 3.147 289 K HN 0.869 nan 8.250 nan 0.000 0.874 290 C N 0.084 119.366 119.300 -0.029 0.000 2.710 290 C HA 0.819 5.291 4.460 0.021 0.000 0.367 290 C C 0.202 175.167 174.990 -0.041 0.000 1.315 290 C CA -0.914 58.079 59.018 -0.041 0.000 1.764 290 C CB 1.008 28.695 27.740 -0.088 0.000 2.182 290 C HN 0.223 nan 8.230 nan 0.000 0.491 291 V N 1.539 121.383 119.914 -0.117 0.000 2.357 291 V HA 0.618 4.751 4.120 0.021 0.000 0.284 291 V C 0.157 176.095 176.094 -0.261 0.000 1.018 291 V CA 0.110 62.245 62.300 -0.275 0.000 0.841 291 V CB 0.172 31.704 31.823 -0.484 0.000 0.991 291 V HN 1.279 nan 8.190 nan 0.000 0.437 292 C N 2.112 121.286 119.300 -0.210 0.000 3.321 292 C HA 0.802 5.275 4.460 0.021 0.000 0.329 292 C C -0.195 174.751 174.990 -0.073 0.000 1.394 292 C CA -0.993 57.938 59.018 -0.145 0.000 1.291 292 C CB 1.437 29.085 27.740 -0.153 0.000 1.606 292 C HN 0.576 nan 8.230 nan 0.000 0.463 293 S N 0.220 115.901 115.700 -0.031 0.000 2.472 293 S HA 0.797 5.280 4.470 0.021 0.000 0.303 293 S C -0.434 174.215 174.600 0.082 0.000 1.099 293 S CA -0.471 57.745 58.200 0.028 0.000 1.077 293 S CB 1.483 64.673 63.200 -0.018 0.000 1.031 293 S HN 0.693 nan 8.310 nan 0.000 0.487 294 V N 3.292 123.320 119.914 0.191 0.000 2.715 294 V HA 0.593 4.725 4.120 0.021 0.000 0.310 294 V C -0.435 175.755 176.094 0.160 0.000 1.054 294 V CA -0.796 61.586 62.300 0.137 0.000 0.928 294 V CB 1.794 33.665 31.823 0.080 0.000 1.007 294 V HN 0.863 nan 8.190 nan 0.000 0.437 295 I N 2.270 122.910 120.570 0.117 0.000 2.447 295 I HA 0.482 4.664 4.170 0.021 0.000 0.287 295 I C -1.103 175.066 176.117 0.087 0.000 1.023 295 I CA -0.337 61.048 61.300 0.141 0.000 1.083 295 I CB 1.691 39.824 38.000 0.222 0.000 1.245 295 I HN 0.716 nan 8.210 nan 0.000 0.434 296 D N 8.566 129.030 120.400 0.106 0.000 2.411 296 D HA 0.375 5.028 4.640 0.021 0.000 0.225 296 D C -1.200 175.147 176.300 0.079 0.000 1.156 296 D CA 0.076 54.136 54.000 0.100 0.000 0.874 296 D CB 0.610 41.497 40.800 0.144 0.000 1.034 296 D HN 0.396 nan 8.370 nan 0.000 0.502 297 L N 3.096 124.328 121.223 0.015 0.000 2.341 297 L HA 0.401 4.754 4.340 0.021 0.000 0.267 297 L C -0.197 176.667 176.870 -0.011 0.000 1.009 297 L CA -1.524 53.311 54.840 -0.008 0.000 0.819 297 L CB 1.943 43.950 42.059 -0.087 0.000 1.323 297 L HN 0.323 nan 8.230 nan 0.000 0.425 298 L N 2.125 123.353 121.223 0.009 0.000 2.462 298 L HA 0.005 4.358 4.340 0.021 0.000 0.272 298 L C 1.147 177.999 176.870 -0.029 0.000 1.166 298 L CA 0.653 55.500 54.840 0.012 0.000 0.880 298 L CB 0.431 42.509 42.059 0.031 0.000 1.142 298 L HN 0.561 nan 8.230 nan 0.000 0.473 299 L N 2.973 124.176 121.223 -0.032 0.000 2.089 299 L HA -0.283 4.070 4.340 0.021 0.000 0.213 299 L C 1.389 178.240 176.870 -0.032 0.000 1.079 299 L CA 2.129 56.937 54.840 -0.055 0.000 0.758 299 L CB -0.086 41.901 42.059 -0.121 0.000 0.891 299 L HN 0.834 nan 8.230 nan 0.000 0.433 300 D N -0.412 119.961 120.400 -0.046 0.000 2.117 300 D HA -0.201 4.451 4.640 0.021 0.000 0.197 300 D C 1.719 177.959 176.300 -0.099 0.000 0.987 300 D CA 1.370 55.333 54.000 -0.062 0.000 0.829 300 D CB -0.065 40.724 40.800 -0.018 0.000 0.961 300 D HN 0.333 nan 8.370 nan 0.000 0.460 301 D N -0.489 119.832 120.400 -0.132 0.000 2.219 301 D HA -0.120 4.532 4.640 0.021 0.000 0.205 301 D C 1.612 177.660 176.300 -0.420 0.000 0.970 301 D CA 0.405 54.172 54.000 -0.388 0.000 0.851 301 D CB -0.195 40.315 40.800 -0.484 0.000 0.943 301 D HN 0.160 nan 8.370 nan 0.000 0.488 302 F N 1.493 121.206 119.950 -0.396 0.000 2.098 302 F HA -0.145 4.393 4.527 0.019 0.000 0.294 302 F C 2.254 177.846 175.800 -0.347 0.000 1.107 302 F CA 0.665 58.422 58.000 -0.404 0.000 1.234 302 F CB -0.588 38.190 39.000 -0.369 0.000 1.002 302 F HN -0.244 nan 8.300 nan 0.000 0.472 303 V N 0.502 120.261 119.914 -0.259 0.000 2.282 303 V HA -0.367 3.766 4.120 0.021 0.000 0.249 303 V C 2.429 178.305 176.094 -0.363 0.000 1.057 303 V CA 2.399 64.500 62.300 -0.331 0.000 1.032 303 V CB -0.777 30.899 31.823 -0.245 0.000 0.645 303 V HN 0.392 nan 8.190 nan 0.000 0.447 304 E N -0.261 119.778 120.200 -0.267 0.000 2.171 304 E HA -0.266 4.097 4.350 0.021 0.000 0.197 304 E C 2.074 178.550 176.600 -0.206 0.000 0.997 304 E CA 1.936 58.221 56.400 -0.192 0.000 0.810 304 E CB -0.153 29.497 29.700 -0.082 0.000 0.738 304 E HN 0.816 nan 8.360 nan 0.000 0.467 305 I N -1.121 119.261 120.570 -0.312 0.000 2.400 305 I HA -0.074 4.109 4.170 0.021 0.000 0.248 305 I C 2.332 178.259 176.117 -0.316 0.000 1.109 305 I CA 0.651 61.800 61.300 -0.253 0.000 1.425 305 I CB -0.242 37.628 38.000 -0.217 0.000 1.094 305 I HN 0.093 nan 8.210 nan 0.000 0.425 306 I N 1.686 121.942 120.570 -0.524 0.000 2.151 306 I HA -0.295 3.888 4.170 0.021 0.000 0.243 306 I C 2.217 178.153 176.117 -0.302 0.000 1.080 306 I CA 1.904 62.924 61.300 -0.467 0.000 1.339 306 I CB -0.595 37.044 38.000 -0.602 0.000 1.039 306 I HN 0.149 nan 8.210 nan 0.000 0.409 307 K N 0.625 120.792 120.400 -0.389 0.000 2.362 307 K HA -0.084 4.248 4.320 0.021 0.000 0.200 307 K C 2.246 178.805 176.600 -0.068 0.000 1.046 307 K CA 1.270 57.395 56.287 -0.270 0.000 0.952 307 K CB -0.268 32.034 32.500 -0.331 0.000 0.753 307 K HN 0.657 nan 8.250 nan 0.000 0.466 308 S N 0.595 116.247 115.700 -0.080 0.000 2.406 308 S HA -0.166 4.317 4.470 0.021 0.000 0.228 308 S C 1.075 175.680 174.600 0.008 0.000 1.020 308 S CA 0.173 58.361 58.200 -0.018 0.000 0.965 308 S CB -0.151 63.047 63.200 -0.003 0.000 0.798 308 S HN 0.273 nan 8.310 nan 0.000 0.488 309 Q N 1.733 121.535 119.800 0.003 0.000 2.286 309 Q HA 0.053 4.405 4.340 0.021 0.000 0.290 309 Q C -1.072 174.957 176.000 0.048 0.000 1.049 309 Q CA 0.213 56.033 55.803 0.027 0.000 0.923 309 Q CB 0.236 28.989 28.738 0.025 0.000 1.183 309 Q HN 0.466 nan 8.270 nan 0.000 0.383 310 D N 3.246 123.669 120.400 0.038 0.000 2.295 310 D HA 0.152 4.805 4.640 0.021 0.000 0.248 310 D C -0.073 176.247 176.300 0.033 0.000 1.154 310 D CA -0.304 53.716 54.000 0.033 0.000 0.857 310 D CB 0.719 41.533 40.800 0.023 0.000 1.117 310 D HN 0.529 nan 8.370 nan 0.000 0.468 311 L N 2.584 123.824 121.223 0.028 0.000 2.611 311 L HA 0.167 4.519 4.340 0.021 0.000 0.229 311 L C 1.412 178.291 176.870 0.014 0.000 1.137 311 L CA 0.172 55.028 54.840 0.027 0.000 0.901 311 L CB 0.147 42.217 42.059 0.019 0.000 1.098 311 L HN 0.312 nan 8.230 nan 0.000 0.456 312 S N -1.451 114.254 115.700 0.010 0.000 2.540 312 S HA 0.196 4.679 4.470 0.021 0.000 0.218 312 S C 0.591 175.193 174.600 0.003 0.000 0.977 312 S CA -0.215 57.987 58.200 0.002 0.000 0.918 312 S CB 0.161 63.361 63.200 -0.000 0.000 0.806 312 S HN 0.194 nan 8.310 nan 0.000 0.496 313 V N -0.727 119.192 119.914 0.008 0.000 2.966 313 V HA 0.518 4.651 4.120 0.021 0.000 0.317 313 V C 1.254 177.351 176.094 0.005 0.000 1.070 313 V CA -0.867 61.437 62.300 0.006 0.000 1.008 313 V CB 0.586 32.414 31.823 0.009 0.000 1.070 313 V HN 0.130 nan 8.190 nan 0.000 0.457 314 I N 0.690 121.260 120.570 0.000 0.000 2.127 314 I HA -0.113 4.069 4.170 0.021 0.000 0.241 314 I C 1.826 177.940 176.117 -0.004 0.000 1.075 314 I CA 1.873 63.170 61.300 -0.005 0.000 1.334 314 I CB -0.095 37.901 38.000 -0.007 0.000 1.040 314 I HN 0.784 nan 8.210 nan 0.000 0.405 315 S N 0.885 116.585 115.700 -0.001 0.000 2.548 315 S HA 0.116 4.598 4.470 0.021 0.000 0.277 315 S C 0.795 175.403 174.600 0.013 0.000 1.315 315 S CA -0.385 57.813 58.200 -0.003 0.000 1.050 315 S CB 0.458 63.651 63.200 -0.011 0.000 0.918 315 S HN 0.128 nan 8.310 nan 0.000 0.497 316 K N 3.035 123.449 120.400 0.023 0.000 2.399 316 K HA 0.188 4.521 4.320 0.021 0.000 0.204 316 K C -0.457 176.188 176.600 0.076 0.000 1.023 316 K CA 0.011 56.346 56.287 0.081 0.000 1.127 316 K CB 0.570 33.159 32.500 0.149 0.000 0.856 316 K HN 0.392 nan 8.250 nan 0.000 0.514 317 V N 2.368 122.270 119.914 -0.020 0.000 2.488 317 V HA 0.118 4.250 4.120 0.021 0.000 0.277 317 V C 0.191 176.288 176.094 0.006 0.000 1.046 317 V CA -0.516 61.738 62.300 -0.078 0.000 0.986 317 V CB 1.458 33.111 31.823 -0.283 0.000 0.989 317 V HN -0.141 nan 8.190 nan 0.000 0.475 318 V N 5.644 125.606 119.914 0.080 0.000 2.357 318 V HA 0.386 4.518 4.120 0.021 0.000 0.284 318 V C -0.006 176.144 176.094 0.093 0.000 1.018 318 V CA -1.028 61.331 62.300 0.100 0.000 0.841 318 V CB 1.421 33.329 31.823 0.142 0.000 0.991 318 V HN 0.813 nan 8.190 nan 0.000 0.437 319 K N 4.030 124.455 120.400 0.042 0.000 2.267 319 K HA 0.581 4.913 4.320 0.021 0.000 0.282 319 K C -0.426 176.192 176.600 0.031 0.000 1.078 319 K CA -0.351 55.939 56.287 0.006 0.000 0.903 319 K CB 1.509 34.009 32.500 0.000 0.000 1.111 319 K HN 0.659 nan 8.250 nan 0.000 0.475 320 V N -0.376 119.553 119.914 0.026 0.000 2.667 320 V HA 0.483 4.616 4.120 0.021 0.000 0.308 320 V C 0.025 176.130 176.094 0.018 0.000 1.048 320 V CA -0.872 61.475 62.300 0.079 0.000 0.928 320 V CB 1.754 33.712 31.823 0.226 0.000 1.004 320 V HN 0.688 nan 8.190 nan 0.000 0.444 321 T N 4.847 119.407 114.554 0.010 0.000 2.762 321 T HA 0.678 5.040 4.350 0.021 0.000 0.303 321 T C -0.601 174.044 174.700 -0.091 0.000 0.977 321 T CA -0.241 61.830 62.100 -0.049 0.000 0.961 321 T CB -0.717 68.109 68.868 -0.070 0.000 0.944 321 T HN 0.610 nan 8.240 nan 0.000 0.481 322 I N 4.019 124.542 120.570 -0.079 0.000 2.498 322 I HA 0.390 4.572 4.170 0.021 0.000 0.290 322 I C -0.265 175.758 176.117 -0.155 0.000 1.032 322 I CA -0.923 60.308 61.300 -0.115 0.000 1.073 322 I CB 1.949 39.970 38.000 0.036 0.000 1.251 322 I HN 0.477 nan 8.210 nan 0.000 0.426 323 D N 4.916 125.116 120.400 -0.334 0.000 2.746 323 D HA -0.254 4.398 4.640 0.021 0.000 0.236 323 D C 0.016 176.339 176.300 0.038 0.000 1.129 323 D CA 1.055 55.016 54.000 -0.065 0.000 0.691 323 D CB -1.226 39.647 40.800 0.123 0.000 1.077 323 D HN 0.774 nan 8.370 nan 0.000 0.432 324 Y N -4.090 116.149 120.300 -0.103 0.000 4.819 324 Y HA -0.351 4.211 4.550 0.020 0.000 0.230 324 Y C 1.060 176.938 175.900 -0.036 0.000 1.009 324 Y CA 1.028 59.089 58.100 -0.065 0.000 1.971 324 Y CB -1.590 36.853 38.460 -0.029 0.000 1.587 324 Y HN 0.453 nan 8.280 nan 0.000 0.587 325 A N 0.194 123.052 122.820 0.063 0.000 2.337 325 A HA 0.657 4.990 4.320 0.021 0.000 0.331 325 A C -0.208 177.374 177.584 -0.003 0.000 1.137 325 A CA -0.759 51.303 52.037 0.042 0.000 0.807 325 A CB 0.882 19.910 19.000 0.047 0.000 1.250 325 A HN 0.261 nan 8.150 nan 0.000 0.468 326 E N 1.219 121.416 120.200 -0.005 0.000 2.152 326 E HA 0.315 4.678 4.350 0.021 0.000 0.285 326 E C -0.840 175.722 176.600 -0.063 0.000 1.043 326 E CA -0.197 56.185 56.400 -0.029 0.000 0.839 326 E CB 0.642 30.334 29.700 -0.014 0.000 1.069 326 E HN 0.380 nan 8.360 nan 0.000 0.399 327 I N 2.342 122.837 120.570 -0.124 0.000 2.377 327 I HA 0.177 4.360 4.170 0.021 0.000 0.293 327 I C 0.248 176.166 176.117 -0.331 0.000 0.987 327 I CA -0.644 60.510 61.300 -0.243 0.000 1.185 327 I CB 1.578 39.363 38.000 -0.359 0.000 1.341 327 I HN 0.291 nan 8.210 nan 0.000 0.455 328 S N 6.285 121.835 115.700 -0.249 0.000 2.457 328 S HA 0.603 5.086 4.470 0.021 0.000 0.289 328 S C -0.391 174.093 174.600 -0.193 0.000 1.163 328 S CA -0.309 57.805 58.200 -0.144 0.000 1.078 328 S CB 0.408 63.658 63.200 0.084 0.000 0.987 328 S HN 0.269 nan 8.310 nan 0.000 0.482 329 F N 2.075 122.112 119.950 0.145 0.000 2.483 329 F HA 0.510 5.048 4.527 0.017 0.000 0.329 329 F C 0.627 176.516 175.800 0.149 0.000 1.064 329 F CA -1.078 57.036 58.000 0.191 0.000 0.986 329 F CB 1.069 40.158 39.000 0.149 0.000 1.218 329 F HN 0.145 nan 8.300 nan 0.000 0.484 330 M N 4.091 123.972 119.600 0.468 0.000 2.060 330 M HA 0.342 4.835 4.480 0.021 0.000 0.342 330 M C -1.229 175.240 176.300 0.281 0.000 1.031 330 M CA -0.166 55.348 55.300 0.357 0.000 0.981 330 M CB 0.798 33.656 32.600 0.430 0.000 1.376 330 M HN 0.408 nan 8.290 nan 0.000 0.397 331 L N 5.496 126.843 121.223 0.207 0.000 2.280 331 L HA 0.610 4.963 4.340 0.021 0.000 0.287 331 L C -0.617 176.380 176.870 0.212 0.000 1.023 331 L CA -0.389 54.479 54.840 0.047 0.000 0.819 331 L CB 0.860 42.886 42.059 -0.055 0.000 1.212 331 L HN 0.658 nan 8.230 nan 0.000 0.420 332 W N 0.000 121.364 121.300 0.107 0.000 2.388 332 W HA 0.000 4.677 4.660 0.028 0.000 0.303 332 W CA 0.000 57.415 57.345 0.116 0.000 1.226 332 W CB 0.000 29.519 29.460 0.098 0.000 1.126 332 W HN 0.000 nan 8.180 nan 0.000 0.535