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 2wir_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLSPILRQIL QQLXXQXQFR PDMDVKTVRE QFEKSSLILV KMANEPIHRV DATA SEQUENCE EDITIPGRGG PIRARVYRPR DGERLPAVVY YHGGGFVLGS VETHDHVCRR DATA SEQUENCE LANLSGAVVV SVDYRLAPEH KFPAAVEDAY DAAKWVADNY DKLGVDNGKI DATA SEQUENCE AVAGDSAGGN LAAVTAIMAR DRGESFVKYQ VLIYPAVNLT GSPTVSRVEY DATA SEQUENCE SGPEYVILTA DLMAWFGRQY FSKPQDALSP YASPIFADLS NLPPALVITA DATA SEQUENCE EYDPLRDEGE LYAHLLKTRG VRAVAVRYNG VIHGFVNFYP ILEEGREAVS DATA SEQUENCE QIAASIKSMA VA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.374 177.300 0.123 0.000 1.155 2 P CA 0.000 63.201 63.100 0.168 0.000 0.800 2 P CB 0.000 31.738 31.700 0.064 0.000 0.726 3 L N 0.807 121.953 121.223 -0.128 0.000 2.540 3 L HA 0.128 4.397 4.340 -0.118 0.000 0.276 3 L C 0.952 177.798 176.870 -0.039 0.000 1.212 3 L CA 0.305 55.057 54.840 -0.146 0.000 0.893 3 L CB 0.496 42.407 42.059 -0.246 0.000 1.138 3 L HN 0.583 nan 8.230 nan 0.000 0.491 4 S N 5.138 120.835 115.700 -0.004 0.000 2.642 4 S HA -0.027 4.372 4.470 -0.118 0.000 0.308 4 S C -1.218 173.366 174.600 -0.027 0.000 1.255 4 S CA -0.996 57.200 58.200 -0.007 0.000 1.057 4 S CB 0.734 63.932 63.200 -0.003 0.000 0.785 4 S HN 0.428 nan 8.310 nan 0.000 0.500 5 P HA -0.169 nan 4.420 nan 0.000 0.217 5 P C 1.388 178.671 177.300 -0.027 0.000 1.158 5 P CA 1.199 64.286 63.100 -0.022 0.000 0.887 5 P CB 0.043 31.737 31.700 -0.010 0.000 0.792 6 I N -1.944 118.615 120.570 -0.019 0.000 2.676 6 I HA -0.163 3.936 4.170 -0.118 0.000 0.259 6 I C 1.861 177.953 176.117 -0.041 0.000 1.194 6 I CA 0.704 61.993 61.300 -0.019 0.000 1.473 6 I CB -0.142 37.859 38.000 0.001 0.000 1.096 6 I HN -0.144 nan 8.210 nan 0.000 0.443 7 L N 0.655 121.841 121.223 -0.061 0.000 2.179 7 L HA -0.072 4.197 4.340 -0.118 0.000 0.208 7 L C 2.425 179.232 176.870 -0.106 0.000 1.096 7 L CA 1.510 56.287 54.840 -0.105 0.000 0.779 7 L CB -0.659 41.335 42.059 -0.108 0.000 0.922 7 L HN 0.096 nan 8.230 nan 0.000 0.443 8 R N -0.884 119.562 120.500 -0.091 0.000 2.080 8 R HA -0.200 4.069 4.340 -0.118 0.000 0.236 8 R C 2.184 178.439 176.300 -0.074 0.000 1.137 8 R CA 2.035 58.079 56.100 -0.094 0.000 0.943 8 R CB -0.461 29.788 30.300 -0.086 0.000 0.846 8 R HN 0.501 nan 8.270 nan 0.000 0.431 9 Q N 0.378 120.145 119.800 -0.055 0.000 2.045 9 Q HA -0.212 4.057 4.340 -0.118 0.000 0.206 9 Q C 2.220 178.198 176.000 -0.037 0.000 0.991 9 Q CA 1.811 57.591 55.803 -0.039 0.000 0.851 9 Q CB -0.376 28.347 28.738 -0.026 0.000 0.911 9 Q HN 0.363 nan 8.270 nan 0.000 0.418 10 I N 0.519 121.060 120.570 -0.047 0.000 2.208 10 I HA -0.311 3.787 4.170 -0.118 0.000 0.245 10 I C 2.229 178.320 176.117 -0.043 0.000 1.097 10 I CA 1.222 62.497 61.300 -0.042 0.000 1.363 10 I CB -0.219 37.718 38.000 -0.104 0.000 1.051 10 I HN 0.195 nan 8.210 nan 0.000 0.413 11 L N -0.492 120.688 121.223 -0.072 0.000 2.072 11 L HA -0.197 4.071 4.340 -0.118 0.000 0.205 11 L C 2.632 179.476 176.870 -0.044 0.000 1.079 11 L CA 1.167 55.972 54.840 -0.058 0.000 0.752 11 L CB -0.530 41.477 42.059 -0.086 0.000 0.906 11 L HN 0.280 nan 8.230 nan 0.000 0.436 12 Q N -0.082 119.686 119.800 -0.052 0.000 2.062 12 Q HA -0.298 3.971 4.340 -0.118 0.000 0.209 12 Q C 1.602 177.588 176.000 -0.024 0.000 0.996 12 Q CA 1.542 57.320 55.803 -0.042 0.000 0.859 12 Q CB -0.066 28.648 28.738 -0.041 0.000 0.920 12 Q HN 0.384 nan 8.270 nan 0.000 0.415 13 Q N 0.539 120.329 119.800 -0.016 0.000 2.516 13 Q HA 0.130 4.399 4.340 -0.118 0.000 0.245 13 Q C -0.915 175.090 176.000 0.007 0.000 0.958 13 Q CA 0.076 55.877 55.803 -0.003 0.000 0.959 13 Q CB -0.313 28.426 28.738 0.002 0.000 1.403 13 Q HN 0.193 nan 8.270 nan 0.000 0.405 20 F N 2.081 121.972 119.950 -0.098 0.000 2.389 20 F HA 0.812 5.321 4.527 -0.029 0.000 0.337 20 F C 0.409 176.101 175.800 -0.180 0.000 1.112 20 F CA -0.194 57.697 58.000 -0.181 0.000 1.192 20 F CB 0.964 39.819 39.000 -0.241 0.000 1.185 20 F HN 0.730 nan 8.300 nan 0.000 0.552 21 R N 5.525 125.185 120.500 -1.401 0.000 2.651 21 R HA 0.262 4.531 4.340 -0.118 0.000 0.278 21 R C -2.201 173.233 176.300 -1.443 0.000 1.010 21 R CA -1.768 53.708 56.100 -1.041 0.000 0.896 21 R CB 1.789 31.801 30.300 -0.482 0.000 1.211 21 R HN 0.345 nan 8.270 nan 0.000 0.456 22 P HA -0.165 nan 4.420 nan 0.000 0.225 22 P C 0.303 177.514 177.300 -0.148 0.000 1.148 22 P CA 1.298 64.181 63.100 -0.362 0.000 0.779 22 P CB 0.224 31.921 31.700 -0.004 0.000 0.780 23 D N -2.018 118.262 120.400 -0.200 0.000 2.339 23 D HA 0.000 4.569 4.640 -0.118 0.000 0.217 23 D C 0.735 177.001 176.300 -0.057 0.000 1.050 23 D CA -0.077 53.892 54.000 -0.052 0.000 0.856 23 D CB -0.551 40.226 40.800 -0.039 0.000 0.922 23 D HN 0.145 nan 8.370 nan 0.000 0.518 24 M N 2.119 121.589 119.600 -0.216 0.000 2.252 24 M HA -0.007 4.401 4.480 -0.118 0.000 0.329 24 M C 0.392 176.751 176.300 0.099 0.000 1.101 24 M CA 0.146 55.366 55.300 -0.133 0.000 1.117 24 M CB 0.548 32.969 32.600 -0.298 0.000 1.563 24 M HN 0.037 nan 8.290 nan 0.000 0.445 25 D N 1.983 122.457 120.400 0.124 0.000 2.313 25 D HA 0.108 4.677 4.640 -0.118 0.000 0.247 25 D C 0.704 177.192 176.300 0.312 0.000 1.094 25 D CA -0.592 53.535 54.000 0.212 0.000 0.925 25 D CB 0.999 41.877 40.800 0.130 0.000 1.188 25 D HN 0.339 nan 8.370 nan 0.000 0.430 26 V N 1.629 121.766 119.914 0.372 0.000 2.343 26 V HA -0.259 3.790 4.120 -0.118 0.000 0.247 26 V C 2.609 178.876 176.094 0.289 0.000 1.051 26 V CA 2.164 64.725 62.300 0.437 0.000 1.036 26 V CB -0.848 31.136 31.823 0.269 0.000 0.654 26 V HN 0.727 nan 8.190 nan 0.000 0.451 27 K N -0.097 120.418 120.400 0.191 0.000 2.103 27 K HA -0.213 4.036 4.320 -0.118 0.000 0.207 27 K C 2.109 178.790 176.600 0.136 0.000 1.048 27 K CA 2.059 58.431 56.287 0.141 0.000 0.930 27 K CB -0.268 32.293 32.500 0.101 0.000 0.716 27 K HN 0.544 nan 8.250 nan 0.000 0.444 28 T N 0.552 115.184 114.554 0.130 0.000 2.777 28 T HA -0.091 4.188 4.350 -0.118 0.000 0.266 28 T C 1.876 176.652 174.700 0.126 0.000 1.040 28 T CA 1.396 63.559 62.100 0.104 0.000 1.141 28 T CB -0.101 68.808 68.868 0.069 0.000 0.868 28 T HN 0.020 nan 8.240 nan 0.000 0.444 29 V N 1.410 121.422 119.914 0.163 0.000 2.427 29 V HA -0.109 3.940 4.120 -0.118 0.000 0.248 29 V C 2.625 178.858 176.094 0.232 0.000 1.051 29 V CA 1.387 63.792 62.300 0.175 0.000 1.048 29 V CB -0.601 31.302 31.823 0.134 0.000 0.666 29 V HN 0.357 nan 8.190 nan 0.000 0.456 30 R N -0.010 120.631 120.500 0.235 0.000 2.081 30 R HA -0.185 4.083 4.340 -0.118 0.000 0.235 30 R C 2.369 178.797 176.300 0.213 0.000 1.131 30 R CA 1.816 58.047 56.100 0.217 0.000 0.960 30 R CB -0.264 30.140 30.300 0.173 0.000 0.856 30 R HN 0.612 nan 8.270 nan 0.000 0.436 31 E N 0.170 120.466 120.200 0.160 0.000 2.047 31 E HA -0.241 4.038 4.350 -0.118 0.000 0.191 31 E C 2.050 178.721 176.600 0.119 0.000 0.987 31 E CA 1.064 57.535 56.400 0.119 0.000 0.799 31 E CB 0.026 29.778 29.700 0.087 0.000 0.752 31 E HN 0.111 nan 8.360 nan 0.000 0.449 32 Q N 0.281 120.160 119.800 0.132 0.000 2.135 32 Q HA -0.189 4.079 4.340 -0.118 0.000 0.204 32 Q C 1.737 177.822 176.000 0.142 0.000 0.981 32 Q CA 1.454 57.326 55.803 0.116 0.000 0.856 32 Q CB -0.394 28.414 28.738 0.116 0.000 0.902 32 Q HN 0.314 nan 8.270 nan 0.000 0.425 33 F N 0.500 120.489 119.950 0.066 0.000 2.113 33 F HA -0.109 4.344 4.527 -0.124 0.000 0.297 33 F C 2.080 177.899 175.800 0.031 0.000 1.103 33 F CA 1.829 59.870 58.000 0.068 0.000 1.248 33 F CB -0.180 38.889 39.000 0.116 0.000 0.999 33 F HN 0.176 nan 8.300 nan 0.000 0.475 34 E N 0.643 120.961 120.200 0.196 0.000 2.038 34 E HA -0.215 4.064 4.350 -0.118 0.000 0.195 34 E C 2.197 178.767 176.600 -0.049 0.000 1.000 34 E CA 1.849 58.291 56.400 0.068 0.000 0.803 34 E CB -0.186 29.578 29.700 0.106 0.000 0.750 34 E HN 0.325 nan 8.360 nan 0.000 0.448 35 K N -0.267 120.119 120.400 -0.023 0.000 2.009 35 K HA -0.112 4.137 4.320 -0.118 0.000 0.210 35 K C 2.440 178.977 176.600 -0.105 0.000 1.049 35 K CA 1.498 57.755 56.287 -0.051 0.000 0.929 35 K CB -0.251 32.239 32.500 -0.018 0.000 0.714 35 K HN 0.023 nan 8.250 nan 0.000 0.440 36 S N 0.724 116.351 115.700 -0.122 0.000 2.359 36 S HA -0.138 4.261 4.470 -0.118 0.000 0.224 36 S C 2.104 176.530 174.600 -0.290 0.000 1.035 36 S CA 1.524 59.621 58.200 -0.173 0.000 1.018 36 S CB -0.220 62.885 63.200 -0.158 0.000 0.876 36 S HN 0.243 nan 8.310 nan 0.000 0.448 37 S N 1.569 117.025 115.700 -0.407 0.000 2.374 37 S HA -0.049 4.350 4.470 -0.118 0.000 0.227 37 S C 1.738 176.106 174.600 -0.386 0.000 1.037 37 S CA 0.918 58.830 58.200 -0.480 0.000 1.024 37 S CB -0.405 62.479 63.200 -0.526 0.000 0.861 37 S HN 0.244 nan 8.310 nan 0.000 0.456 38 L N 1.191 122.253 121.223 -0.268 0.000 2.191 38 L HA 0.027 4.296 4.340 -0.118 0.000 0.212 38 L C 2.036 178.766 176.870 -0.232 0.000 1.103 38 L CA 1.243 55.948 54.840 -0.224 0.000 0.769 38 L CB -1.418 40.559 42.059 -0.137 0.000 0.908 38 L HN 0.346 nan 8.230 nan 0.000 0.438 39 I N -0.635 119.806 120.570 -0.216 0.000 2.163 39 I HA -0.357 3.742 4.170 -0.118 0.000 0.243 39 I C 2.472 178.435 176.117 -0.256 0.000 1.085 39 I CA 1.253 62.439 61.300 -0.190 0.000 1.347 39 I CB -0.216 37.697 38.000 -0.146 0.000 1.044 39 I HN 0.191 nan 8.210 nan 0.000 0.408 40 L N -0.262 120.744 121.223 -0.361 0.000 2.056 40 L HA -0.188 4.081 4.340 -0.118 0.000 0.207 40 L C 2.592 179.101 176.870 -0.602 0.000 1.078 40 L CA 0.975 55.539 54.840 -0.459 0.000 0.749 40 L CB -0.561 41.157 42.059 -0.568 0.000 0.901 40 L HN 0.082 nan 8.230 nan 0.000 0.433 41 V N 0.028 119.491 119.914 -0.752 0.000 2.332 41 V HA -0.337 3.712 4.120 -0.118 0.000 0.248 41 V C 2.553 178.461 176.094 -0.309 0.000 1.055 41 V CA 1.924 63.811 62.300 -0.688 0.000 1.038 41 V CB -0.532 31.011 31.823 -0.467 0.000 0.651 41 V HN 0.427 nan 8.190 nan 0.000 0.450 42 K N -0.787 119.472 120.400 -0.235 0.000 2.103 42 K HA -0.109 4.140 4.320 -0.118 0.000 0.204 42 K C 2.251 178.781 176.600 -0.118 0.000 1.052 42 K CA 1.436 57.641 56.287 -0.137 0.000 0.945 42 K CB -0.134 32.298 32.500 -0.113 0.000 0.722 42 K HN 0.359 nan 8.250 nan 0.000 0.443 43 M N 0.165 119.676 119.600 -0.149 0.000 2.108 43 M HA -0.189 4.220 4.480 -0.118 0.000 0.261 43 M C 2.033 178.279 176.300 -0.090 0.000 1.066 43 M CA 1.759 56.991 55.300 -0.113 0.000 1.107 43 M CB -0.081 32.436 32.600 -0.139 0.000 1.356 43 M HN 0.257 nan 8.290 nan 0.000 0.406 44 A N 0.017 122.765 122.820 -0.120 0.000 1.902 44 A HA -0.190 4.059 4.320 -0.118 0.000 0.217 44 A C 1.138 178.745 177.584 0.038 0.000 1.181 44 A CA 1.546 53.569 52.037 -0.023 0.000 0.623 44 A CB -0.681 18.340 19.000 0.036 0.000 0.818 44 A HN 0.712 nan 8.150 nan 0.000 0.443 45 N N 0.201 118.905 118.700 0.006 0.000 2.705 45 N HA -0.126 4.543 4.740 -0.118 0.000 0.255 45 N C -0.974 174.565 175.510 0.048 0.000 1.008 45 N CA 0.825 53.885 53.050 0.017 0.000 0.742 45 N CB -1.153 37.338 38.487 0.007 0.000 0.906 45 N HN 0.544 nan 8.380 nan 0.000 0.541 46 E N 0.552 120.796 120.200 0.073 0.000 2.360 46 E HA 0.244 4.523 4.350 -0.118 0.000 0.269 46 E C -1.731 174.905 176.600 0.060 0.000 1.022 46 E CA -1.055 55.392 56.400 0.078 0.000 0.887 46 E CB 0.369 30.125 29.700 0.094 0.000 0.990 46 E HN 0.416 nan 8.360 nan 0.000 0.426 47 P HA 0.457 nan 4.420 nan 0.000 0.278 47 P C -0.623 176.718 177.300 0.069 0.000 1.266 47 P CA -0.602 62.531 63.100 0.055 0.000 0.807 47 P CB 1.165 32.894 31.700 0.047 0.000 1.094 48 I N -1.034 119.587 120.570 0.084 0.000 2.787 48 I HA 0.190 4.289 4.170 -0.118 0.000 0.294 48 I C 1.140 177.331 176.117 0.123 0.000 1.365 48 I CA -0.615 60.753 61.300 0.112 0.000 1.029 48 I CB 1.592 39.683 38.000 0.151 0.000 1.313 48 I HN 0.453 nan 8.210 nan 0.000 0.431 49 H N 6.020 125.113 119.070 0.038 0.000 2.270 49 H HA 0.244 4.729 4.556 -0.118 0.000 0.299 49 H C -0.177 175.166 175.328 0.024 0.000 1.077 49 H CA 1.890 57.954 56.048 0.026 0.000 1.294 49 H CB 0.420 30.195 29.762 0.022 0.000 1.371 49 H HN 0.325 nan 8.280 nan 0.000 0.491 50 R N -0.011 120.392 120.500 -0.161 0.000 2.604 50 R HA 0.528 4.797 4.340 -0.118 0.000 0.281 50 R C -1.657 174.599 176.300 -0.073 0.000 1.020 50 R CA -0.854 55.122 56.100 -0.206 0.000 0.899 50 R CB 1.903 32.030 30.300 -0.290 0.000 1.205 50 R HN 0.157 nan 8.270 nan 0.000 0.450 51 V N 2.423 122.280 119.914 -0.094 0.000 2.932 51 V HA 0.609 4.658 4.120 -0.118 0.000 0.307 51 V C -1.381 174.630 176.094 -0.139 0.000 1.147 51 V CA -0.411 61.810 62.300 -0.133 0.000 0.951 51 V CB 2.348 34.099 31.823 -0.120 0.000 1.031 51 V HN 0.920 nan 8.190 nan 0.000 0.426 52 E N 3.157 123.255 120.200 -0.170 0.000 2.423 52 E HA 0.573 4.852 4.350 -0.118 0.000 0.280 52 E C -2.146 174.361 176.600 -0.155 0.000 1.030 52 E CA -0.992 55.328 56.400 -0.133 0.000 0.812 52 E CB 2.185 31.833 29.700 -0.086 0.000 1.313 52 E HN 0.427 nan 8.360 nan 0.000 0.456 53 D N 1.102 121.431 120.400 -0.118 0.000 2.256 53 D HA 0.554 5.123 4.640 -0.118 0.000 0.246 53 D C -0.336 175.910 176.300 -0.091 0.000 1.042 53 D CA -0.342 53.591 54.000 -0.113 0.000 0.841 53 D CB 1.607 42.349 40.800 -0.096 0.000 1.223 53 D HN 0.552 nan 8.370 nan 0.000 0.470 54 I N -2.449 118.058 120.570 -0.105 0.000 3.108 54 I HA 0.681 4.780 4.170 -0.118 0.000 0.312 54 I C -0.720 175.299 176.117 -0.164 0.000 1.095 54 I CA -0.753 60.478 61.300 -0.116 0.000 1.000 54 I CB 2.430 40.365 38.000 -0.108 0.000 1.229 54 I HN 0.027 nan 8.210 nan 0.000 0.454 55 T N 3.651 118.090 114.554 -0.192 0.000 2.797 55 T HA 0.632 4.911 4.350 -0.118 0.000 0.279 55 T C -0.317 174.134 174.700 -0.416 0.000 0.991 55 T CA -0.252 61.709 62.100 -0.231 0.000 0.979 55 T CB 1.394 70.173 68.868 -0.147 0.000 0.943 55 T HN 0.374 nan 8.240 nan 0.000 0.444 56 I N 5.192 125.467 120.570 -0.491 0.000 2.389 56 I HA 0.322 4.421 4.170 -0.118 0.000 0.288 56 I C -2.194 173.683 176.117 -0.400 0.000 0.999 56 I CA -2.806 58.023 61.300 -0.785 0.000 1.129 56 I CB 2.445 39.952 38.000 -0.822 0.000 1.288 56 I HN 0.326 nan 8.210 nan 0.000 0.444 57 P HA 0.146 nan 4.420 nan 0.000 0.276 57 P C -0.168 177.089 177.300 -0.072 0.000 1.253 57 P CA 0.059 63.093 63.100 -0.110 0.000 0.766 57 P CB 0.942 32.631 31.700 -0.019 0.000 0.845 58 G N 3.230 111.994 108.800 -0.060 0.000 2.461 58 G HA2 0.243 4.132 3.960 -0.118 0.000 0.329 58 G HA3 0.243 4.132 3.960 -0.118 0.000 0.329 58 G C 0.952 175.847 174.900 -0.007 0.000 1.170 58 G CA -0.797 44.288 45.100 -0.026 0.000 0.935 58 G HN 0.287 nan 8.290 nan 0.000 0.492 59 R N 0.121 120.628 120.500 0.012 0.000 2.119 59 R HA -0.149 4.119 4.340 -0.118 0.000 0.246 59 R C 2.411 178.704 176.300 -0.012 0.000 1.146 59 R CA 1.802 57.906 56.100 0.007 0.000 0.962 59 R CB -0.153 30.154 30.300 0.010 0.000 0.863 59 R HN 0.552 nan 8.270 nan 0.000 0.442 60 G N -0.900 107.882 108.800 -0.029 0.000 2.985 60 G HA2 0.357 4.246 3.960 -0.118 0.000 0.209 60 G HA3 0.357 4.246 3.960 -0.118 0.000 0.209 60 G C 0.243 175.110 174.900 -0.055 0.000 1.165 60 G CA 0.413 45.484 45.100 -0.048 0.000 0.776 60 G HN 0.615 nan 8.290 nan 0.000 0.541 61 G N -0.599 108.174 108.800 -0.045 0.000 2.371 61 G HA2 0.155 4.044 3.960 -0.118 0.000 0.663 61 G HA3 0.155 4.044 3.960 -0.118 0.000 0.663 61 G C -3.152 171.711 174.900 -0.061 0.000 1.311 61 G CA -0.912 44.160 45.100 -0.046 0.000 0.985 61 G HN 0.092 nan 8.290 nan 0.000 0.566 62 P HA 0.457 nan 4.420 nan 0.000 0.267 62 P C -0.201 177.043 177.300 -0.093 0.000 1.200 62 P CA 0.236 63.286 63.100 -0.083 0.000 0.772 62 P CB 0.428 32.086 31.700 -0.070 0.000 0.855 63 I N 1.980 122.476 120.570 -0.124 0.000 2.466 63 I HA 0.380 4.479 4.170 -0.118 0.000 0.289 63 I C 0.677 176.715 176.117 -0.132 0.000 1.026 63 I CA -0.924 60.313 61.300 -0.105 0.000 1.078 63 I CB 2.071 40.018 38.000 -0.088 0.000 1.249 63 I HN 0.169 nan 8.210 nan 0.000 0.429 64 R N 4.713 125.160 120.500 -0.088 0.000 2.390 64 R HA 0.782 5.050 4.340 -0.118 0.000 0.291 64 R C -0.854 175.402 176.300 -0.074 0.000 1.070 64 R CA -0.129 55.917 56.100 -0.090 0.000 1.014 64 R CB 1.034 31.296 30.300 -0.063 0.000 1.007 64 R HN 0.803 nan 8.270 nan 0.000 0.466 65 A N 3.986 126.747 122.820 -0.099 0.000 2.498 65 A HA 0.508 4.757 4.320 -0.118 0.000 0.298 65 A C -1.299 176.233 177.584 -0.087 0.000 1.075 65 A CA -0.869 51.129 52.037 -0.066 0.000 0.714 65 A CB 1.537 20.486 19.000 -0.085 0.000 1.299 65 A HN 0.799 nan 8.150 nan 0.000 0.407 66 R N 1.187 121.638 120.500 -0.082 0.000 2.338 66 R HA 0.623 4.892 4.340 -0.118 0.000 0.317 66 R C -1.691 174.455 176.300 -0.256 0.000 0.968 66 R CA -0.307 55.659 56.100 -0.223 0.000 0.849 66 R CB 1.360 31.475 30.300 -0.308 0.000 1.128 66 R HN 0.480 nan 8.270 nan 0.000 0.448 67 V N 5.937 125.686 119.914 -0.275 0.000 2.347 67 V HA 0.307 4.356 4.120 -0.118 0.000 0.280 67 V C -1.029 174.933 176.094 -0.221 0.000 1.021 67 V CA -0.623 61.596 62.300 -0.136 0.000 0.847 67 V CB 0.914 32.717 31.823 -0.034 0.000 0.990 67 V HN 0.673 nan 8.190 nan 0.000 0.444 68 Y N 4.200 124.507 120.300 0.012 0.000 2.369 68 Y HA 0.567 5.045 4.550 -0.119 0.000 0.337 68 Y C 0.513 176.425 175.900 0.019 0.000 0.961 68 Y CA -0.524 57.580 58.100 0.007 0.000 1.186 68 Y CB 1.061 39.517 38.460 -0.006 0.000 1.139 68 Y HN 0.540 nan 8.280 nan 0.000 0.494 69 R N 6.361 126.950 120.500 0.148 0.000 2.310 69 R HA 0.366 4.635 4.340 -0.118 0.000 0.324 69 R C -2.381 174.020 176.300 0.169 0.000 0.955 69 R CA -1.939 54.239 56.100 0.131 0.000 0.830 69 R CB 1.275 31.631 30.300 0.094 0.000 1.154 69 R HN 0.300 nan 8.270 nan 0.000 0.458 70 P HA 0.049 nan 4.420 nan 0.000 0.257 70 P C -0.933 176.425 177.300 0.098 0.000 1.241 70 P CA 0.353 63.531 63.100 0.129 0.000 0.816 70 P CB 0.422 32.157 31.700 0.059 0.000 1.150 71 R N -2.037 118.525 120.500 0.103 0.000 2.728 71 R HA 0.450 4.718 4.340 -0.118 0.000 0.274 71 R C -1.518 174.815 176.300 0.056 0.000 1.030 71 R CA -0.861 55.214 56.100 -0.042 0.000 0.876 71 R CB 0.120 30.387 30.300 -0.054 0.000 1.259 71 R HN -0.322 nan 8.270 nan 0.000 0.468 72 D N -0.375 120.010 120.400 -0.024 0.000 2.329 72 D HA 0.580 5.149 4.640 -0.118 0.000 0.246 72 D C 0.270 176.587 176.300 0.028 0.000 1.111 72 D CA 0.896 54.926 54.000 0.052 0.000 0.941 72 D CB 1.574 42.398 40.800 0.039 0.000 1.169 72 D HN 0.832 nan 8.370 nan 0.000 0.441 73 G N 0.544 109.366 108.800 0.037 0.000 2.316 73 G HA2 -0.015 3.874 3.960 -0.118 0.000 0.468 73 G HA3 -0.015 3.874 3.960 -0.118 0.000 0.468 73 G C -0.016 174.902 174.900 0.029 0.000 1.523 73 G CA -0.565 44.550 45.100 0.025 0.000 0.972 73 G HN 0.302 nan 8.290 nan 0.000 0.667 74 E N -0.331 119.883 120.200 0.024 0.000 2.452 74 E HA 0.201 4.480 4.350 -0.118 0.000 0.197 74 E C 1.554 178.178 176.600 0.040 0.000 1.022 74 E CA 0.459 56.873 56.400 0.024 0.000 0.890 74 E CB 0.214 29.923 29.700 0.016 0.000 0.918 74 E HN 0.431 nan 8.360 nan 0.000 0.496 75 R N 0.276 120.801 120.500 0.042 0.000 2.795 75 R HA 0.315 4.584 4.340 -0.118 0.000 0.320 75 R C -0.568 175.757 176.300 0.041 0.000 1.223 75 R CA -0.201 55.931 56.100 0.055 0.000 1.305 75 R CB 0.436 30.766 30.300 0.051 0.000 1.318 75 R HN 0.021 nan 8.270 nan 0.000 0.636 76 L N 1.821 123.070 121.223 0.043 0.000 2.436 76 L HA 0.364 4.633 4.340 -0.118 0.000 0.265 76 L C -1.846 175.046 176.870 0.036 0.000 1.168 76 L CA -1.986 52.874 54.840 0.034 0.000 0.815 76 L CB 0.237 42.319 42.059 0.038 0.000 1.109 76 L HN -0.051 nan 8.230 nan 0.000 0.462 77 P HA 0.144 nan 4.420 nan 0.000 0.270 77 P C -1.122 176.201 177.300 0.039 0.000 1.223 77 P CA -0.234 62.879 63.100 0.022 0.000 0.785 77 P CB 0.735 32.434 31.700 -0.002 0.000 0.923 78 A N 1.465 124.315 122.820 0.051 0.000 2.454 78 A HA 0.684 4.933 4.320 -0.118 0.000 0.302 78 A C -1.254 176.375 177.584 0.074 0.000 1.079 78 A CA -0.650 51.429 52.037 0.069 0.000 0.731 78 A CB 1.421 20.473 19.000 0.087 0.000 1.299 78 A HN 0.279 nan 8.150 nan 0.000 0.413 79 V N 1.608 121.569 119.914 0.078 0.000 2.483 79 V HA 0.393 4.442 4.120 -0.118 0.000 0.297 79 V C -0.467 175.669 176.094 0.069 0.000 1.027 79 V CA -0.609 61.740 62.300 0.082 0.000 0.855 79 V CB 1.531 33.404 31.823 0.082 0.000 0.995 79 V HN 0.664 nan 8.190 nan 0.000 0.424 80 V N 5.292 125.222 119.914 0.027 0.000 2.406 80 V HA 0.350 4.399 4.120 -0.118 0.000 0.272 80 V C -0.650 175.238 176.094 -0.343 0.000 1.043 80 V CA -0.466 61.770 62.300 -0.106 0.000 0.915 80 V CB 0.751 32.536 31.823 -0.064 0.000 0.988 80 V HN 0.777 nan 8.190 nan 0.000 0.466 81 Y N 5.485 125.509 120.300 -0.460 0.000 2.393 81 Y HA 0.639 5.118 4.550 -0.120 0.000 0.341 81 Y C -1.028 174.546 175.900 -0.543 0.000 0.988 81 Y CA -1.048 56.812 58.100 -0.399 0.000 1.078 81 Y CB 1.670 40.043 38.460 -0.145 0.000 1.203 81 Y HN 0.602 nan 8.280 nan 0.000 0.453 82 Y N 4.994 124.965 120.300 -0.548 0.000 2.345 82 Y HA 0.276 4.755 4.550 -0.119 0.000 0.331 82 Y C -0.107 175.531 175.900 -0.436 0.000 0.959 82 Y CA -1.159 56.748 58.100 -0.322 0.000 1.204 82 Y CB 0.164 38.415 38.460 -0.348 0.000 1.135 82 Y HN 0.702 nan 8.280 nan 0.000 0.477 83 H N 0.282 119.393 119.070 0.069 0.000 2.852 83 H HA 0.483 4.968 4.556 -0.120 0.000 0.362 83 H C 0.668 175.888 175.328 -0.179 0.000 1.122 83 H CA -0.315 55.563 56.048 -0.283 0.000 1.419 83 H CB 0.626 30.062 29.762 -0.543 0.000 1.401 83 H HN 0.790 nan 8.280 nan 0.000 0.609 84 G N -0.433 108.285 108.800 -0.137 0.000 2.588 84 G HA2 0.434 4.323 3.960 -0.118 0.000 0.278 84 G HA3 0.434 4.323 3.960 -0.118 0.000 0.278 84 G C 0.566 175.528 174.900 0.104 0.000 1.307 84 G CA -0.787 44.315 45.100 0.003 0.000 1.016 84 G HN 1.535 nan 8.290 nan 0.000 0.503 85 G N -2.902 105.810 108.800 -0.146 0.000 2.215 85 G HA2 0.398 4.287 3.960 -0.118 0.000 0.187 85 G HA3 0.398 4.287 3.960 -0.118 0.000 0.187 85 G C 1.052 175.518 174.900 -0.724 0.000 1.039 85 G CA 0.727 45.571 45.100 -0.427 0.000 0.771 85 G HN 2.376 nan 8.290 nan 0.000 0.507 86 G N -0.562 107.631 108.800 -1.011 0.000 2.155 86 G HA2 -0.123 3.766 3.960 -0.118 0.000 0.257 86 G HA3 -0.123 3.766 3.960 -0.118 0.000 0.257 86 G C 0.918 175.261 174.900 -0.929 0.000 0.983 86 G CA 0.869 44.962 45.100 -1.677 0.000 0.676 86 G HN 1.781 nan 8.290 nan 0.000 0.528 87 F N -3.957 115.670 119.950 -0.538 0.000 2.748 87 F HA -0.285 4.169 4.527 -0.121 0.000 0.370 87 F C 1.785 177.526 175.800 -0.099 0.000 0.620 87 F CA 1.403 59.197 58.000 -0.344 0.000 1.233 87 F CB -1.717 36.795 39.000 -0.813 0.000 1.708 87 F HN 0.366 nan 8.300 nan 0.000 0.298 88 V N -1.291 118.620 119.914 -0.005 0.000 3.371 88 V HA 0.264 4.313 4.120 -0.118 0.000 0.246 88 V C 0.833 176.972 176.094 0.074 0.000 1.303 88 V CA 0.566 62.924 62.300 0.097 0.000 1.156 88 V CB 0.576 32.519 31.823 0.199 0.000 0.929 88 V HN 0.121 nan 8.190 nan 0.000 0.459 89 L N -0.347 120.841 121.223 -0.057 0.000 2.286 89 L HA 0.909 5.178 4.340 -0.118 0.000 0.265 89 L C 0.529 177.274 176.870 -0.208 0.000 1.012 89 L CA -0.082 54.641 54.840 -0.194 0.000 0.818 89 L CB 1.474 43.189 42.059 -0.573 0.000 1.337 89 L HN 0.326 nan 8.230 nan 0.000 0.438 90 G N 0.806 109.512 108.800 -0.156 0.000 2.710 90 G HA2 0.181 4.070 3.960 -0.118 0.000 0.668 90 G HA3 0.181 4.070 3.960 -0.118 0.000 0.668 90 G C -0.683 173.913 174.900 -0.507 0.000 1.320 90 G CA -0.271 44.810 45.100 -0.031 0.000 0.860 90 G HN 1.247 nan 8.290 nan 0.000 0.538 91 S N -2.958 112.239 115.700 -0.839 0.000 2.656 91 S HA 0.724 5.123 4.470 -0.118 0.000 0.265 91 S C 1.179 175.542 174.600 -0.394 0.000 1.132 91 S CA 0.313 58.127 58.200 -0.642 0.000 0.819 91 S CB 0.916 63.995 63.200 -0.201 0.000 1.119 91 S HN 2.370 nan 8.310 nan 0.000 0.476 92 V N -0.500 119.350 119.914 -0.107 0.000 2.568 92 V HA -0.093 3.956 4.120 -0.118 0.000 0.253 92 V C 2.085 178.247 176.094 0.114 0.000 1.072 92 V CA 2.067 64.415 62.300 0.080 0.000 1.084 92 V CB -1.303 30.578 31.823 0.097 0.000 0.676 92 V HN 0.807 nan 8.190 nan 0.000 0.469 93 E N 2.020 122.248 120.200 0.046 0.000 2.051 93 E HA -0.187 4.092 4.350 -0.118 0.000 0.192 93 E C 2.498 179.141 176.600 0.071 0.000 0.991 93 E CA 2.212 58.644 56.400 0.053 0.000 0.799 93 E CB -1.037 28.669 29.700 0.010 0.000 0.748 93 E HN 0.898 nan 8.360 nan 0.000 0.449 94 T N -1.354 113.264 114.554 0.106 0.000 2.929 94 T HA -0.141 4.138 4.350 -0.118 0.000 0.271 94 T C 1.135 175.928 174.700 0.156 0.000 1.085 94 T CA 1.330 63.498 62.100 0.114 0.000 1.125 94 T CB -0.231 68.793 68.868 0.261 0.000 0.874 94 T HN 0.144 nan 8.240 nan 0.000 0.494 95 H N -0.556 118.586 119.070 0.120 0.000 2.662 95 H HA 0.382 4.866 4.556 -0.120 0.000 0.268 95 H C 1.155 176.552 175.328 0.114 0.000 1.152 95 H CA -0.521 55.625 56.048 0.163 0.000 1.072 95 H CB 0.172 30.051 29.762 0.194 0.000 1.660 95 H HN 0.394 nan 8.280 nan 0.000 0.584 96 D N 0.119 120.673 120.400 0.257 0.000 2.117 96 D HA -0.201 4.368 4.640 -0.118 0.000 0.197 96 D C 2.329 178.702 176.300 0.122 0.000 0.987 96 D CA 1.453 55.572 54.000 0.199 0.000 0.829 96 D CB 0.244 41.162 40.800 0.197 0.000 0.961 96 D HN 0.560 nan 8.370 nan 0.000 0.460 97 H N -0.128 118.913 119.070 -0.048 0.000 2.319 97 H HA -0.096 4.389 4.556 -0.119 0.000 0.299 97 H C 2.204 177.516 175.328 -0.027 0.000 1.092 97 H CA 1.533 57.571 56.048 -0.017 0.000 1.302 97 H CB -1.234 28.521 29.762 -0.012 0.000 1.373 97 H HN 0.159 nan 8.280 nan 0.000 0.497 98 V N 0.769 120.439 119.914 -0.406 0.000 2.407 98 V HA -0.256 3.793 4.120 -0.118 0.000 0.248 98 V C 3.130 178.937 176.094 -0.478 0.000 1.055 98 V CA 1.669 63.699 62.300 -0.450 0.000 1.049 98 V CB -0.887 30.654 31.823 -0.470 0.000 0.662 98 V HN 0.513 nan 8.190 nan 0.000 0.455 99 C N -0.471 118.494 119.300 -0.558 0.000 2.466 99 C HA -0.071 4.318 4.460 -0.118 0.000 0.278 99 C C 2.936 177.467 174.990 -0.764 0.000 1.288 99 C CA 0.698 59.236 59.018 -0.800 0.000 1.722 99 C CB -0.997 26.098 27.740 -1.075 0.000 2.017 99 C HN 0.504 nan 8.230 nan 0.000 0.488 100 R N 0.318 120.445 120.500 -0.621 0.000 2.081 100 R HA -0.132 4.137 4.340 -0.118 0.000 0.235 100 R C 2.458 178.637 176.300 -0.202 0.000 1.131 100 R CA 1.398 57.317 56.100 -0.302 0.000 0.960 100 R CB -0.340 29.916 30.300 -0.072 0.000 0.856 100 R HN 0.504 nan 8.270 nan 0.000 0.436 101 R N 0.602 120.972 120.500 -0.217 0.000 2.066 101 R HA -0.134 4.135 4.340 -0.118 0.000 0.232 101 R C 2.232 178.402 176.300 -0.218 0.000 1.131 101 R CA 1.149 57.121 56.100 -0.213 0.000 0.955 101 R CB -0.317 29.789 30.300 -0.323 0.000 0.851 101 R HN 0.098 nan 8.270 nan 0.000 0.432 102 L N 0.871 121.934 121.223 -0.266 0.000 1.971 102 L HA -0.182 4.086 4.340 -0.118 0.000 0.215 102 L C 2.252 179.032 176.870 -0.150 0.000 1.072 102 L CA 2.364 57.073 54.840 -0.218 0.000 0.758 102 L CB -0.992 40.904 42.059 -0.271 0.000 0.889 102 L HN 0.259 nan 8.230 nan 0.000 0.433 103 A N -0.284 122.442 122.820 -0.157 0.000 1.873 103 A HA -0.298 3.951 4.320 -0.118 0.000 0.218 103 A C 2.107 179.663 177.584 -0.047 0.000 1.193 103 A CA 2.249 54.243 52.037 -0.071 0.000 0.629 103 A CB -1.019 17.962 19.000 -0.031 0.000 0.826 103 A HN 0.672 nan 8.150 nan 0.000 0.447 104 N N -0.012 118.653 118.700 -0.058 0.000 2.104 104 N HA -0.104 4.565 4.740 -0.118 0.000 0.190 104 N C 1.666 177.148 175.510 -0.047 0.000 1.024 104 N CA 1.572 54.599 53.050 -0.038 0.000 0.853 104 N CB -0.514 37.952 38.487 -0.035 0.000 1.008 104 N HN 0.532 nan 8.380 nan 0.000 0.424 105 L N 0.581 121.763 121.223 -0.070 0.000 2.131 105 L HA -0.027 4.242 4.340 -0.118 0.000 0.206 105 L C 2.304 179.143 176.870 -0.052 0.000 1.087 105 L CA 0.917 55.719 54.840 -0.064 0.000 0.767 105 L CB -0.311 41.698 42.059 -0.083 0.000 0.917 105 L HN 0.223 nan 8.230 nan 0.000 0.441 106 S N -0.846 114.822 115.700 -0.054 0.000 2.446 106 S HA 0.057 4.456 4.470 -0.118 0.000 0.225 106 S C 1.694 176.275 174.600 -0.032 0.000 1.016 106 S CA 0.548 58.722 58.200 -0.043 0.000 0.943 106 S CB 0.195 63.370 63.200 -0.041 0.000 0.786 106 S HN 0.492 nan 8.310 nan 0.000 0.508 107 G N 1.020 109.805 108.800 -0.025 0.000 2.162 107 G HA2 -0.100 3.789 3.960 -0.118 0.000 0.260 107 G HA3 -0.100 3.789 3.960 -0.118 0.000 0.260 107 G C 0.182 175.083 174.900 0.001 0.000 0.976 107 G CA 0.138 45.230 45.100 -0.012 0.000 0.655 107 G HN 1.290 nan 8.290 nan 0.000 0.533 108 A N -0.428 122.392 122.820 0.001 0.000 2.295 108 A HA 0.789 5.038 4.320 -0.118 0.000 0.318 108 A C 0.519 178.128 177.584 0.041 0.000 1.134 108 A CA -0.091 51.957 52.037 0.018 0.000 0.827 108 A CB 1.462 20.471 19.000 0.014 0.000 1.136 108 A HN 1.093 nan 8.150 nan 0.000 0.493 109 V N 2.290 122.241 119.914 0.061 0.000 2.521 109 V HA 0.181 4.230 4.120 -0.118 0.000 0.286 109 V C 0.110 176.265 176.094 0.101 0.000 1.034 109 V CA 0.024 62.379 62.300 0.090 0.000 1.045 109 V CB 1.010 32.886 31.823 0.089 0.000 0.974 109 V HN 0.553 nan 8.190 nan 0.000 0.480 110 V N 6.272 126.272 119.914 0.143 0.000 2.394 110 V HA 0.342 4.391 4.120 -0.118 0.000 0.282 110 V C -0.027 176.219 176.094 0.253 0.000 1.031 110 V CA -0.504 61.889 62.300 0.155 0.000 0.881 110 V CB 1.795 33.641 31.823 0.039 0.000 0.982 110 V HN 0.595 nan 8.190 nan 0.000 0.451 111 V N 4.220 124.239 119.914 0.175 0.000 2.294 111 V HA 0.341 4.390 4.120 -0.118 0.000 0.272 111 V C 0.358 176.533 176.094 0.135 0.000 1.027 111 V CA -0.134 62.254 62.300 0.146 0.000 0.823 111 V CB 1.354 33.246 31.823 0.114 0.000 1.030 111 V HN 0.857 nan 8.190 nan 0.000 0.457 112 S N 4.671 120.499 115.700 0.212 0.000 2.457 112 S HA 0.634 5.033 4.470 -0.118 0.000 0.289 112 S C -0.463 174.232 174.600 0.159 0.000 1.163 112 S CA -0.430 57.915 58.200 0.242 0.000 1.078 112 S CB 1.191 64.627 63.200 0.393 0.000 0.987 112 S HN 0.449 nan 8.310 nan 0.000 0.482 113 V N 4.688 124.694 119.914 0.154 0.000 2.427 113 V HA 0.330 4.379 4.120 -0.118 0.000 0.286 113 V C -0.140 176.099 176.094 0.242 0.000 1.034 113 V CA -0.731 61.676 62.300 0.179 0.000 0.893 113 V CB 1.698 33.671 31.823 0.250 0.000 0.982 113 V HN 0.845 nan 8.190 nan 0.000 0.452 114 D N 3.830 124.305 120.400 0.125 0.000 2.639 114 D HA 0.255 4.824 4.640 -0.118 0.000 0.233 114 D C -0.140 176.170 176.300 0.016 0.000 1.161 114 D CA -0.298 53.722 54.000 0.033 0.000 1.003 114 D CB -0.188 40.607 40.800 -0.009 0.000 1.034 114 D HN 0.506 nan 8.370 nan 0.000 0.514 115 Y N -0.444 119.945 120.300 0.150 0.000 2.457 115 Y HA 0.311 4.789 4.550 -0.119 0.000 0.341 115 Y C 0.806 176.757 175.900 0.086 0.000 1.240 115 Y CA -0.991 57.161 58.100 0.087 0.000 1.437 115 Y CB 0.441 38.939 38.460 0.063 0.000 1.328 115 Y HN -0.087 nan 8.280 nan 0.000 0.588 116 R N 2.340 122.959 120.500 0.198 0.000 2.623 116 R HA 0.270 4.539 4.340 -0.118 0.000 0.271 116 R C -0.746 175.733 176.300 0.299 0.000 1.043 116 R CA -0.129 56.045 56.100 0.124 0.000 1.083 116 R CB 0.188 30.417 30.300 -0.117 0.000 0.974 116 R HN 0.695 nan 8.270 nan 0.000 0.436 117 L N 2.019 123.416 121.223 0.289 0.000 2.334 117 L HA 0.503 4.771 4.340 -0.118 0.000 0.275 117 L C 0.374 177.404 176.870 0.266 0.000 1.036 117 L CA -0.890 54.115 54.840 0.275 0.000 0.807 117 L CB 1.744 43.902 42.059 0.166 0.000 1.231 117 L HN 0.673 nan 8.230 nan 0.000 0.438 118 A N 3.353 126.316 122.820 0.239 0.000 2.304 118 A HA 0.476 4.725 4.320 -0.118 0.000 0.271 118 A C -1.729 175.888 177.584 0.054 0.000 1.091 118 A CA -1.172 50.952 52.037 0.145 0.000 0.812 118 A CB 0.064 19.184 19.000 0.201 0.000 1.056 118 A HN 0.637 nan 8.150 nan 0.000 0.489 119 P HA -0.016 nan 4.420 nan 0.000 0.241 119 P C 0.378 177.635 177.300 -0.071 0.000 1.191 119 P CA 0.709 63.787 63.100 -0.037 0.000 0.771 119 P CB 0.308 31.967 31.700 -0.067 0.000 0.929 120 E N -0.112 120.017 120.200 -0.119 0.000 2.118 120 E HA -0.158 4.121 4.350 -0.118 0.000 0.195 120 E C 0.154 176.408 176.600 -0.577 0.000 0.992 120 E CA 1.264 57.464 56.400 -0.333 0.000 0.804 120 E CB -0.679 28.794 29.700 -0.378 0.000 0.741 120 E HN 0.584 nan 8.360 nan 0.000 0.458 121 H N -0.002 119.095 119.070 0.044 0.000 2.791 121 H HA 0.233 4.719 4.556 -0.117 0.000 0.272 121 H C -0.545 174.803 175.328 0.033 0.000 1.188 121 H CA -0.805 55.266 56.048 0.037 0.000 1.436 121 H CB 0.665 30.462 29.762 0.059 0.000 1.467 121 H HN -0.201 nan 8.280 nan 0.000 0.500 122 K N 1.414 121.845 120.400 0.052 0.000 2.276 122 K HA 0.027 4.276 4.320 -0.118 0.000 0.259 122 K C 0.305 176.847 176.600 -0.096 0.000 1.001 122 K CA -0.513 55.761 56.287 -0.021 0.000 0.927 122 K CB 0.786 33.272 32.500 -0.023 0.000 0.969 122 K HN 0.411 nan 8.250 nan 0.000 0.490 123 F N 4.494 124.126 119.950 -0.529 0.000 2.604 123 F HA -0.065 4.390 4.527 -0.119 0.000 0.390 123 F C -1.340 174.311 175.800 -0.250 0.000 1.053 123 F CA -0.916 56.695 58.000 -0.649 0.000 1.256 123 F CB 0.464 38.748 39.000 -1.194 0.000 0.996 123 F HN 0.340 nan 8.300 nan 0.000 0.564 124 P HA 0.243 nan 4.420 nan 0.000 0.257 124 P C 0.383 177.481 177.300 -0.337 0.000 1.737 124 P CA 0.475 63.001 63.100 -0.957 0.000 1.130 124 P CB 0.294 31.363 31.700 -1.051 0.000 1.572 125 A N 1.756 124.473 122.820 -0.172 0.000 1.869 125 A HA -0.169 4.080 4.320 -0.118 0.000 0.218 125 A C 2.337 179.923 177.584 0.003 0.000 1.203 125 A CA 2.453 54.466 52.037 -0.041 0.000 0.638 125 A CB -1.451 17.588 19.000 0.066 0.000 0.831 125 A HN 0.298 nan 8.150 nan 0.000 0.450 126 A N -1.008 121.866 122.820 0.091 0.000 1.930 126 A HA 0.055 4.304 4.320 -0.118 0.000 0.217 126 A C 2.237 179.793 177.584 -0.047 0.000 1.175 126 A CA 1.714 53.816 52.037 0.109 0.000 0.627 126 A CB -0.917 18.212 19.000 0.215 0.000 0.815 126 A HN 0.432 nan 8.150 nan 0.000 0.443 127 V N 0.205 120.089 119.914 -0.049 0.000 2.287 127 V HA -0.304 3.745 4.120 -0.118 0.000 0.248 127 V C 2.413 178.442 176.094 -0.108 0.000 1.053 127 V CA 2.380 64.613 62.300 -0.111 0.000 1.027 127 V CB -0.886 30.886 31.823 -0.085 0.000 0.646 127 V HN 0.650 nan 8.190 nan 0.000 0.447 128 E N -0.085 120.057 120.200 -0.096 0.000 2.058 128 E HA -0.253 4.026 4.350 -0.118 0.000 0.194 128 E C 1.984 178.608 176.600 0.040 0.000 0.997 128 E CA 1.575 57.955 56.400 -0.033 0.000 0.801 128 E CB -0.234 29.434 29.700 -0.053 0.000 0.746 128 E HN 0.612 nan 8.360 nan 0.000 0.450 129 D N 0.285 120.699 120.400 0.023 0.000 2.144 129 D HA -0.119 4.450 4.640 -0.118 0.000 0.199 129 D C 1.825 178.180 176.300 0.091 0.000 0.984 129 D CA 1.227 55.263 54.000 0.060 0.000 0.834 129 D CB -0.220 40.637 40.800 0.094 0.000 0.955 129 D HN 0.175 nan 8.370 nan 0.000 0.465 130 A N -0.009 122.820 122.820 0.016 0.000 1.929 130 A HA -0.174 4.075 4.320 -0.118 0.000 0.216 130 A C 2.162 179.812 177.584 0.110 0.000 1.176 130 A CA 1.035 53.049 52.037 -0.039 0.000 0.628 130 A CB -0.873 17.770 19.000 -0.596 0.000 0.816 130 A HN 0.332 nan 8.150 nan 0.000 0.444 131 Y N 1.166 121.462 120.300 -0.008 0.000 2.133 131 Y HA -0.184 4.294 4.550 -0.119 0.000 0.287 131 Y C 1.845 177.819 175.900 0.124 0.000 1.134 131 Y CA 1.951 60.096 58.100 0.075 0.000 1.133 131 Y CB -0.228 38.230 38.460 -0.004 0.000 0.987 131 Y HN 0.319 nan 8.280 nan 0.000 0.502 132 D N 0.428 120.868 120.400 0.067 0.000 2.158 132 D HA -0.227 4.342 4.640 -0.118 0.000 0.197 132 D C 2.203 178.489 176.300 -0.023 0.000 0.995 132 D CA 1.648 55.647 54.000 -0.001 0.000 0.846 132 D CB -0.543 40.300 40.800 0.072 0.000 0.941 132 D HN 0.526 nan 8.370 nan 0.000 0.456 133 A N 0.766 123.612 122.820 0.043 0.000 1.898 133 A HA 0.113 4.362 4.320 -0.118 0.000 0.214 133 A C 2.304 179.963 177.584 0.124 0.000 1.183 133 A CA 1.805 53.893 52.037 0.085 0.000 0.622 133 A CB -0.626 18.446 19.000 0.119 0.000 0.824 133 A HN 0.219 nan 8.150 nan 0.000 0.444 134 A N -0.010 122.881 122.820 0.118 0.000 1.902 134 A HA -0.155 4.094 4.320 -0.118 0.000 0.217 134 A C 2.064 179.527 177.584 -0.201 0.000 1.181 134 A CA 2.344 54.462 52.037 0.135 0.000 0.623 134 A CB -0.384 18.838 19.000 0.371 0.000 0.818 134 A HN 0.411 nan 8.150 nan 0.000 0.443 135 K N -1.044 119.052 120.400 -0.507 0.000 2.097 135 K HA -0.172 4.077 4.320 -0.118 0.000 0.205 135 K C 1.612 177.970 176.600 -0.404 0.000 1.050 135 K CA 1.595 57.356 56.287 -0.876 0.000 0.938 135 K CB -0.576 31.443 32.500 -0.802 0.000 0.718 135 K HN 0.664 nan 8.250 nan 0.000 0.442 136 W N -0.128 120.985 121.300 -0.311 0.000 2.418 136 W HA -0.093 4.497 4.660 -0.117 0.000 0.292 136 W C 1.437 177.875 176.519 -0.135 0.000 1.213 136 W CA 1.042 58.282 57.345 -0.176 0.000 1.283 136 W CB 0.010 29.405 29.460 -0.108 0.000 1.119 136 W HN -0.141 nan 8.180 nan 0.000 0.542 137 V N 1.583 121.621 119.914 0.207 0.000 2.287 137 V HA -0.352 3.697 4.120 -0.118 0.000 0.248 137 V C 2.518 178.549 176.094 -0.105 0.000 1.053 137 V CA 2.257 64.606 62.300 0.083 0.000 1.027 137 V CB -1.762 30.161 31.823 0.166 0.000 0.646 137 V HN 0.348 nan 8.190 nan 0.000 0.447 138 A N -0.029 122.667 122.820 -0.208 0.000 1.877 138 A HA -0.248 4.001 4.320 -0.118 0.000 0.216 138 A C 1.985 179.473 177.584 -0.160 0.000 1.186 138 A CA 2.055 53.964 52.037 -0.215 0.000 0.620 138 A CB -0.678 18.053 19.000 -0.448 0.000 0.822 138 A HN 0.540 nan 8.150 nan 0.000 0.443 139 D N 0.115 120.355 120.400 -0.267 0.000 2.219 139 D HA -0.065 4.504 4.640 -0.118 0.000 0.205 139 D C 0.623 176.770 176.300 -0.255 0.000 0.970 139 D CA 0.843 54.710 54.000 -0.221 0.000 0.851 139 D CB -0.253 40.380 40.800 -0.278 0.000 0.943 139 D HN 0.449 nan 8.370 nan 0.000 0.488 140 N N 0.403 118.803 118.700 -0.500 0.000 2.389 140 N HA 0.003 4.671 4.740 -0.118 0.000 0.260 140 N C 0.943 176.203 175.510 -0.416 0.000 1.191 140 N CA -0.151 52.510 53.050 -0.648 0.000 0.885 140 N CB 0.440 38.101 38.487 -1.377 0.000 1.162 140 N HN 0.315 nan 8.380 nan 0.000 0.512 141 Y N 1.672 121.808 120.300 -0.272 0.000 2.193 141 Y HA -0.228 4.250 4.550 -0.119 0.000 0.285 141 Y C 1.919 177.750 175.900 -0.114 0.000 1.166 141 Y CA 1.447 59.454 58.100 -0.154 0.000 1.181 141 Y CB -0.674 37.722 38.460 -0.107 0.000 0.976 141 Y HN 0.009 nan 8.280 nan 0.000 0.520 142 D N 0.719 120.531 120.400 -0.980 0.000 2.123 142 D HA -0.158 4.411 4.640 -0.118 0.000 0.200 142 D C 1.555 177.658 176.300 -0.328 0.000 0.976 142 D CA 1.378 54.972 54.000 -0.676 0.000 0.831 142 D CB -0.542 39.776 40.800 -0.804 0.000 0.974 142 D HN 0.484 nan 8.370 nan 0.000 0.469 143 K N 0.227 120.443 120.400 -0.307 0.000 2.063 143 K HA -0.025 4.224 4.320 -0.118 0.000 0.208 143 K C 2.328 178.871 176.600 -0.095 0.000 1.048 143 K CA 0.955 57.141 56.287 -0.169 0.000 0.928 143 K CB -0.111 32.295 32.500 -0.156 0.000 0.713 143 K HN 0.209 nan 8.250 nan 0.000 0.442 144 L N -0.457 120.709 121.223 -0.095 0.000 2.492 144 L HA 0.087 4.355 4.340 -0.118 0.000 0.223 144 L C 1.035 177.905 176.870 0.000 0.000 1.132 144 L CA 0.366 55.199 54.840 -0.012 0.000 0.850 144 L CB -0.184 41.888 42.059 0.022 0.000 0.966 144 L HN 0.463 nan 8.230 nan 0.000 0.454 145 G N 1.297 110.082 108.800 -0.024 0.000 2.198 145 G HA2 -0.226 3.663 3.960 -0.118 0.000 0.257 145 G HA3 -0.226 3.663 3.960 -0.118 0.000 0.257 145 G C 0.089 175.017 174.900 0.046 0.000 1.042 145 G CA 0.313 45.418 45.100 0.008 0.000 0.791 145 G HN 0.276 nan 8.290 nan 0.000 0.502 146 V N -3.409 116.548 119.914 0.072 0.000 2.919 146 V HA 0.825 4.874 4.120 -0.118 0.000 0.316 146 V C 0.081 176.268 176.094 0.154 0.000 1.077 146 V CA -1.390 60.969 62.300 0.098 0.000 0.977 146 V CB 2.240 34.118 31.823 0.092 0.000 1.039 146 V HN 0.145 nan 8.190 nan 0.000 0.441 147 D N 2.686 123.143 120.400 0.095 0.000 2.336 147 D HA 0.113 4.682 4.640 -0.118 0.000 0.249 147 D C 1.180 177.478 176.300 -0.004 0.000 1.213 147 D CA 0.060 54.092 54.000 0.053 0.000 0.870 147 D CB 1.104 41.916 40.800 0.021 0.000 1.076 147 D HN 0.812 nan 8.370 nan 0.000 0.483 148 N N 2.861 121.465 118.700 -0.160 0.000 2.348 148 N HA -0.138 4.531 4.740 -0.118 0.000 0.185 148 N C 1.495 176.936 175.510 -0.114 0.000 1.019 148 N CA 1.150 54.054 53.050 -0.242 0.000 0.880 148 N CB -0.412 37.677 38.487 -0.663 0.000 0.965 148 N HN 0.388 nan 8.380 nan 0.000 0.437 149 G N -0.940 107.803 108.800 -0.094 0.000 3.042 149 G HA2 0.044 3.933 3.960 -0.118 0.000 0.212 149 G HA3 0.044 3.933 3.960 -0.118 0.000 0.212 149 G C 0.406 175.305 174.900 -0.001 0.000 1.166 149 G CA -0.346 44.731 45.100 -0.039 0.000 0.767 149 G HN 0.336 nan 8.290 nan 0.000 0.546 150 K N 0.641 121.048 120.400 0.011 0.000 3.239 150 K HA 0.360 4.609 4.320 -0.118 0.000 0.204 150 K C -0.722 175.906 176.600 0.046 0.000 1.126 150 K CA -0.278 56.021 56.287 0.019 0.000 0.948 150 K CB 0.985 33.486 32.500 0.001 0.000 0.818 150 K HN 0.149 nan 8.250 nan 0.000 0.480 151 I N 1.678 122.298 120.570 0.083 0.000 2.331 151 I HA 0.325 4.424 4.170 -0.118 0.000 0.292 151 I C 0.031 176.228 176.117 0.134 0.000 0.998 151 I CA -0.613 60.761 61.300 0.123 0.000 1.267 151 I CB 1.540 39.653 38.000 0.188 0.000 1.386 151 I HN 0.185 nan 8.210 nan 0.000 0.476 152 A N 6.377 129.276 122.820 0.132 0.000 2.320 152 A HA 0.810 5.059 4.320 -0.118 0.000 0.334 152 A C -0.437 177.234 177.584 0.144 0.000 1.147 152 A CA -0.578 51.558 52.037 0.165 0.000 0.820 152 A CB 1.482 20.601 19.000 0.199 0.000 1.218 152 A HN 0.570 nan 8.150 nan 0.000 0.482 153 V N -1.302 118.697 119.914 0.141 0.000 2.713 153 V HA 0.972 5.021 4.120 -0.118 0.000 0.307 153 V C 0.037 176.183 176.094 0.087 0.000 1.052 153 V CA -0.117 62.260 62.300 0.129 0.000 0.967 153 V CB 0.923 32.879 31.823 0.221 0.000 1.019 153 V HN 2.021 nan 8.190 nan 0.000 0.459 154 A N 1.949 124.776 122.820 0.011 0.000 2.604 154 A HA 1.045 5.294 4.320 -0.118 0.000 0.295 154 A C -0.213 177.180 177.584 -0.319 0.000 1.067 154 A CA -0.132 51.879 52.037 -0.044 0.000 0.683 154 A CB 1.589 20.648 19.000 0.098 0.000 1.281 154 A HN 2.377 nan 8.150 nan 0.000 0.407 155 G N 0.466 109.040 108.800 -0.375 0.000 2.489 155 G HA2 0.562 4.451 3.960 -0.118 0.000 0.291 155 G HA3 0.562 4.451 3.960 -0.118 0.000 0.291 155 G C -2.241 172.451 174.900 -0.347 0.000 1.487 155 G CA -0.105 44.614 45.100 -0.635 0.000 0.795 155 G HN 1.081 nan 8.290 nan 0.000 0.513 156 D N -0.146 120.098 120.400 -0.260 0.000 2.308 156 D HA 0.633 5.202 4.640 -0.118 0.000 0.242 156 D C 0.719 177.001 176.300 -0.030 0.000 1.059 156 D CA 0.354 54.273 54.000 -0.135 0.000 0.830 156 D CB 1.764 42.587 40.800 0.038 0.000 1.161 156 D HN 0.992 nan 8.370 nan 0.000 0.494 157 S N 2.372 118.107 115.700 0.059 0.000 4.151 157 S HA -0.389 4.010 4.470 -0.118 0.000 0.617 157 S C 1.746 176.272 174.600 -0.122 0.000 1.878 157 S CA 2.294 60.603 58.200 0.181 0.000 4.245 157 S CB -1.682 61.719 63.200 0.334 0.000 0.205 157 S HN 1.253 nan 8.310 nan 0.000 0.468 158 A N 1.239 123.833 122.820 -0.376 0.000 1.978 158 A HA 0.158 4.407 4.320 -0.118 0.000 0.220 158 A C 2.542 179.700 177.584 -0.710 0.000 1.170 158 A CA 2.520 53.983 52.037 -0.957 0.000 0.636 158 A CB -1.591 16.425 19.000 -1.640 0.000 0.810 158 A HN 1.696 nan 8.150 nan 0.000 0.448 159 G N -0.797 107.725 108.800 -0.464 0.000 2.422 159 G HA2 0.093 3.982 3.960 -0.118 0.000 0.218 159 G HA3 0.093 3.982 3.960 -0.118 0.000 0.218 159 G C 1.440 176.184 174.900 -0.260 0.000 1.140 159 G CA 1.125 46.008 45.100 -0.361 0.000 0.775 159 G HN 0.673 nan 8.290 nan 0.000 0.545 160 G N 0.853 109.523 108.800 -0.217 0.000 2.408 160 G HA2 -0.271 3.618 3.960 -0.118 0.000 0.217 160 G HA3 -0.271 3.618 3.960 -0.118 0.000 0.217 160 G C 1.683 176.487 174.900 -0.161 0.000 1.150 160 G CA 1.075 46.076 45.100 -0.165 0.000 0.776 160 G HN 0.470 nan 8.290 nan 0.000 0.542 161 N N 0.796 119.399 118.700 -0.161 0.000 2.043 161 N HA -0.084 4.585 4.740 -0.118 0.000 0.193 161 N C 2.361 177.797 175.510 -0.124 0.000 1.037 161 N CA 1.208 54.199 53.050 -0.099 0.000 0.851 161 N CB -0.302 38.229 38.487 0.073 0.000 1.027 161 N HN 0.340 nan 8.380 nan 0.000 0.422 162 L N 0.819 121.899 121.223 -0.238 0.000 2.042 162 L HA -0.143 4.126 4.340 -0.118 0.000 0.210 162 L C 2.765 179.358 176.870 -0.461 0.000 1.076 162 L CA 1.325 55.901 54.840 -0.441 0.000 0.749 162 L CB -0.631 40.942 42.059 -0.810 0.000 0.893 162 L HN 0.199 nan 8.230 nan 0.000 0.432 163 A N 0.144 122.816 122.820 -0.248 0.000 1.902 163 A HA -0.183 4.066 4.320 -0.118 0.000 0.217 163 A C 2.553 180.128 177.584 -0.016 0.000 1.181 163 A CA 1.842 53.881 52.037 0.003 0.000 0.623 163 A CB -0.696 18.359 19.000 0.091 0.000 0.818 163 A HN 0.409 nan 8.150 nan 0.000 0.443 164 A N -0.721 122.068 122.820 -0.051 0.000 1.902 164 A HA 0.009 4.258 4.320 -0.118 0.000 0.217 164 A C 2.225 179.827 177.584 0.030 0.000 1.181 164 A CA 1.824 53.858 52.037 -0.006 0.000 0.623 164 A CB -0.879 18.047 19.000 -0.124 0.000 0.818 164 A HN 0.403 nan 8.150 nan 0.000 0.443 165 V N -0.375 119.535 119.914 -0.007 0.000 2.453 165 V HA -0.181 3.868 4.120 -0.118 0.000 0.247 165 V C 2.694 178.780 176.094 -0.013 0.000 1.048 165 V CA 2.289 64.612 62.300 0.037 0.000 1.049 165 V CB -1.160 30.691 31.823 0.046 0.000 0.672 165 V HN 0.594 nan 8.190 nan 0.000 0.457 166 T N 0.659 115.187 114.554 -0.043 0.000 2.720 166 T HA -0.213 4.066 4.350 -0.118 0.000 0.268 166 T C 2.073 176.819 174.700 0.076 0.000 1.037 166 T CA 1.752 63.880 62.100 0.047 0.000 1.144 166 T CB -0.410 68.498 68.868 0.066 0.000 0.864 166 T HN 0.577 nan 8.240 nan 0.000 0.444 167 A N 0.916 123.758 122.820 0.038 0.000 1.902 167 A HA -0.014 4.235 4.320 -0.118 0.000 0.217 167 A C 2.286 179.883 177.584 0.022 0.000 1.181 167 A CA 1.221 53.259 52.037 0.002 0.000 0.623 167 A CB -0.739 18.271 19.000 0.016 0.000 0.818 167 A HN 0.525 nan 8.150 nan 0.000 0.443 168 I N -1.010 119.602 120.570 0.071 0.000 2.252 168 I HA -0.287 3.812 4.170 -0.118 0.000 0.245 168 I C 2.730 178.915 176.117 0.112 0.000 1.102 168 I CA 1.486 62.856 61.300 0.118 0.000 1.385 168 I CB -0.247 37.878 38.000 0.208 0.000 1.064 168 I HN 0.337 nan 8.210 nan 0.000 0.414 169 M N 0.015 119.636 119.600 0.036 0.000 2.117 169 M HA -0.199 4.210 4.480 -0.118 0.000 0.262 169 M C 2.487 178.762 176.300 -0.043 0.000 1.065 169 M CA 2.009 57.249 55.300 -0.101 0.000 1.114 169 M CB -0.387 31.990 32.600 -0.373 0.000 1.361 169 M HN 0.326 nan 8.290 nan 0.000 0.408 170 A N 0.054 122.917 122.820 0.071 0.000 1.902 170 A HA -0.172 4.077 4.320 -0.118 0.000 0.217 170 A C 2.201 179.796 177.584 0.018 0.000 1.181 170 A CA 1.443 53.534 52.037 0.089 0.000 0.623 170 A CB -0.671 18.203 19.000 -0.211 0.000 0.818 170 A HN 0.347 nan 8.150 nan 0.000 0.443 171 R N 0.336 120.834 120.500 -0.004 0.000 2.083 171 R HA -0.178 4.091 4.340 -0.118 0.000 0.237 171 R C 1.257 177.574 176.300 0.029 0.000 1.137 171 R CA 2.196 58.300 56.100 0.007 0.000 0.951 171 R CB -0.856 29.451 30.300 0.011 0.000 0.851 171 R HN 0.483 nan 8.270 nan 0.000 0.434 172 D N 0.108 120.536 120.400 0.047 0.000 2.178 172 D HA -0.122 4.447 4.640 -0.118 0.000 0.201 172 D C 1.656 177.978 176.300 0.038 0.000 0.980 172 D CA 1.022 55.054 54.000 0.053 0.000 0.842 172 D CB -0.135 40.725 40.800 0.101 0.000 0.948 172 D HN 0.292 nan 8.370 nan 0.000 0.472 173 R N -0.276 120.244 120.500 0.034 0.000 2.310 173 R HA 0.230 4.499 4.340 -0.118 0.000 0.202 173 R C 0.953 177.293 176.300 0.067 0.000 0.933 173 R CA 0.402 56.530 56.100 0.047 0.000 1.054 173 R CB 0.316 30.653 30.300 0.061 0.000 0.985 173 R HN 0.045 nan 8.270 nan 0.000 0.489 174 G N 2.051 110.883 108.800 0.053 0.000 2.314 174 G HA2 -0.294 3.595 3.960 -0.118 0.000 0.292 174 G HA3 -0.294 3.595 3.960 -0.118 0.000 0.292 174 G C -0.496 174.444 174.900 0.067 0.000 1.059 174 G CA 0.130 45.259 45.100 0.047 0.000 0.982 174 G HN 0.400 nan 8.290 nan 0.000 0.505 175 E N -0.747 119.498 120.200 0.076 0.000 2.227 175 E HA 0.611 4.889 4.350 -0.118 0.000 0.268 175 E C 0.629 177.248 176.600 0.031 0.000 0.907 175 E CA -0.626 55.845 56.400 0.118 0.000 0.786 175 E CB 1.562 31.425 29.700 0.272 0.000 1.191 175 E HN 0.074 nan 8.360 nan 0.000 0.411 176 S N 0.841 116.583 115.700 0.070 0.000 2.524 176 S HA -0.004 4.395 4.470 -0.118 0.000 0.215 176 S C 1.260 175.865 174.600 0.008 0.000 0.986 176 S CA -0.225 57.987 58.200 0.021 0.000 0.911 176 S CB -0.017 63.208 63.200 0.042 0.000 0.805 176 S HN 0.584 nan 8.310 nan 0.000 0.501 177 F N 1.633 121.601 119.950 0.031 0.000 2.365 177 F HA 0.188 4.644 4.527 -0.119 0.000 0.300 177 F C 0.412 176.236 175.800 0.040 0.000 1.090 177 F CA 0.063 58.074 58.000 0.018 0.000 1.408 177 F CB -0.681 38.321 39.000 0.003 0.000 1.060 177 F HN -0.154 nan 8.300 nan 0.000 0.534 178 V N 3.319 122.954 119.914 -0.464 0.000 2.368 178 V HA 0.158 4.207 4.120 -0.118 0.000 0.266 178 V C 0.737 176.795 176.094 -0.059 0.000 1.045 178 V CA -0.579 61.590 62.300 -0.218 0.000 0.899 178 V CB 0.951 32.599 31.823 -0.293 0.000 1.006 178 V HN 0.192 nan 8.190 nan 0.000 0.470 179 K N 3.259 123.688 120.400 0.047 0.000 2.352 179 K HA 0.235 4.484 4.320 -0.118 0.000 0.194 179 K C -0.381 176.337 176.600 0.196 0.000 1.038 179 K CA 0.434 56.775 56.287 0.090 0.000 1.023 179 K CB 0.556 33.109 32.500 0.089 0.000 0.840 179 K HN 0.623 nan 8.250 nan 0.000 0.519 180 Y N 0.916 121.217 120.300 0.002 0.000 2.521 180 Y HA 0.128 4.607 4.550 -0.119 0.000 0.328 180 Y C -1.714 174.199 175.900 0.023 0.000 1.151 180 Y CA -1.227 56.880 58.100 0.012 0.000 1.054 180 Y CB 1.447 39.917 38.460 0.017 0.000 1.338 180 Y HN -0.037 nan 8.280 nan 0.000 0.453 181 Q N 3.596 123.273 119.800 -0.205 0.000 2.285 181 Q HA 0.770 5.039 4.340 -0.118 0.000 0.269 181 Q C -2.239 173.671 176.000 -0.151 0.000 1.030 181 Q CA -1.089 54.658 55.803 -0.093 0.000 0.788 181 Q CB 2.623 31.330 28.738 -0.051 0.000 1.266 181 Q HN 0.385 nan 8.270 nan 0.000 0.438 182 V N 4.630 124.529 119.914 -0.026 0.000 2.350 182 V HA 0.367 4.416 4.120 -0.118 0.000 0.285 182 V C -0.455 175.616 176.094 -0.038 0.000 1.014 182 V CA -0.602 61.687 62.300 -0.018 0.000 0.831 182 V CB 1.264 33.124 31.823 0.061 0.000 1.000 182 V HN 0.749 nan 8.190 nan 0.000 0.433 183 L N 6.498 127.692 121.223 -0.049 0.000 2.277 183 L HA 0.577 4.845 4.340 -0.118 0.000 0.284 183 L C -0.479 176.320 176.870 -0.118 0.000 1.028 183 L CA -0.317 54.479 54.840 -0.075 0.000 0.835 183 L CB 1.208 43.245 42.059 -0.037 0.000 1.215 183 L HN 0.498 nan 8.230 nan 0.000 0.425 184 I N 4.602 125.034 120.570 -0.231 0.000 2.291 184 I HA 0.108 4.207 4.170 -0.118 0.000 0.290 184 I C -0.163 175.593 176.117 -0.601 0.000 1.050 184 I CA -0.672 60.333 61.300 -0.492 0.000 1.245 184 I CB 0.087 37.693 38.000 -0.656 0.000 1.405 184 I HN 0.548 nan 8.210 nan 0.000 0.478 185 Y N 4.993 125.307 120.300 0.023 0.000 2.976 185 Y HA -0.194 4.286 4.550 -0.117 0.000 0.209 185 Y C -2.301 173.657 175.900 0.096 0.000 1.200 185 Y CA -1.188 56.967 58.100 0.091 0.000 0.840 185 Y CB -1.859 36.678 38.460 0.130 0.000 1.185 185 Y HN 0.379 nan 8.280 nan 0.000 0.445 186 P HA 0.345 nan 4.420 nan 0.000 0.274 186 P C -0.147 177.178 177.300 0.041 0.000 1.231 186 P CA 0.291 63.403 63.100 0.019 0.000 0.790 186 P CB 1.426 33.061 31.700 -0.108 0.000 0.951 187 A N 2.353 125.177 122.820 0.006 0.000 2.279 187 A HA 0.402 4.650 4.320 -0.118 0.000 0.306 187 A C 0.950 178.501 177.584 -0.055 0.000 1.300 187 A CA -0.387 51.652 52.037 0.003 0.000 0.925 187 A CB -0.251 18.772 19.000 0.038 0.000 1.152 187 A HN 0.444 nan 8.150 nan 0.000 0.544 188 V N -0.134 119.715 119.914 -0.108 0.000 3.556 188 V HA 0.321 4.370 4.120 -0.118 0.000 0.287 188 V C 0.190 176.172 176.094 -0.188 0.000 1.422 188 V CA 0.311 62.484 62.300 -0.211 0.000 1.038 188 V CB -0.279 31.300 31.823 -0.406 0.000 0.850 188 V HN 0.653 nan 8.190 nan 0.000 0.437 189 N N 1.116 119.746 118.700 -0.117 0.000 2.531 189 N HA 0.470 5.139 4.740 -0.118 0.000 0.268 189 N C -0.098 175.426 175.510 0.023 0.000 1.023 189 N CA -0.404 52.573 53.050 -0.121 0.000 0.896 189 N CB 1.638 40.052 38.487 -0.122 0.000 1.233 189 N HN 0.338 nan 8.380 nan 0.000 0.512 190 L N 1.586 122.856 121.223 0.079 0.000 2.653 190 L HA 0.138 4.407 4.340 -0.118 0.000 0.231 190 L C 1.222 178.181 176.870 0.148 0.000 1.153 190 L CA 0.000 54.942 54.840 0.169 0.000 0.933 190 L CB -0.315 41.921 42.059 0.296 0.000 1.175 190 L HN 0.510 nan 8.230 nan 0.000 0.473 191 T N -3.012 111.612 114.554 0.116 0.000 2.771 191 T HA 0.258 4.537 4.350 -0.118 0.000 0.290 191 T C 1.143 175.894 174.700 0.084 0.000 1.005 191 T CA 0.041 62.187 62.100 0.078 0.000 0.944 191 T CB 1.512 70.462 68.868 0.137 0.000 1.147 191 T HN 0.136 nan 8.240 nan 0.000 0.534 192 G N 0.043 108.879 108.800 0.060 0.000 3.518 192 G HA2 0.309 4.198 3.960 -0.118 0.000 0.273 192 G HA3 0.309 4.198 3.960 -0.118 0.000 0.273 192 G C 0.283 175.219 174.900 0.060 0.000 1.199 192 G CA -0.484 44.653 45.100 0.063 0.000 0.899 192 G HN 0.698 nan 8.290 nan 0.000 0.533 193 S N 2.115 117.862 115.700 0.079 0.000 2.488 193 S HA 0.406 4.805 4.470 -0.118 0.000 0.278 193 S C -1.695 172.947 174.600 0.069 0.000 1.259 193 S CA -0.921 57.327 58.200 0.078 0.000 1.061 193 S CB 1.149 64.421 63.200 0.120 0.000 0.910 193 S HN 0.258 nan 8.310 nan 0.000 0.491 194 P HA 0.363 nan 4.420 nan 0.000 0.279 194 P C -0.579 176.744 177.300 0.038 0.000 1.252 194 P CA -0.491 62.634 63.100 0.040 0.000 0.811 194 P CB 0.931 32.648 31.700 0.027 0.000 1.035 195 T N -2.986 111.586 114.554 0.030 0.000 2.940 195 T HA 0.326 4.605 4.350 -0.118 0.000 0.288 195 T C 1.195 175.897 174.700 0.004 0.000 1.045 195 T CA -0.723 61.391 62.100 0.024 0.000 1.018 195 T CB 0.565 69.454 68.868 0.034 0.000 1.151 195 T HN 0.001 nan 8.240 nan 0.000 0.529 196 V N 1.571 121.483 119.914 -0.004 0.000 2.261 196 V HA -0.183 3.866 4.120 -0.118 0.000 0.246 196 V C 3.165 179.213 176.094 -0.077 0.000 1.047 196 V CA 2.624 64.902 62.300 -0.036 0.000 1.015 196 V CB -1.278 30.527 31.823 -0.030 0.000 0.642 196 V HN 1.108 nan 8.190 nan 0.000 0.446 197 S N 0.402 116.089 115.700 -0.022 0.000 2.383 197 S HA -0.278 4.121 4.470 -0.118 0.000 0.229 197 S C 2.059 176.653 174.600 -0.010 0.000 1.030 197 S CA 1.625 59.833 58.200 0.013 0.000 1.002 197 S CB -0.579 62.749 63.200 0.214 0.000 0.829 197 S HN 0.563 nan 8.310 nan 0.000 0.467 198 R N 0.295 120.799 120.500 0.007 0.000 2.096 198 R HA 0.015 4.284 4.340 -0.118 0.000 0.235 198 R C 2.242 178.532 176.300 -0.017 0.000 1.127 198 R CA 1.514 57.621 56.100 0.012 0.000 0.968 198 R CB -0.547 29.767 30.300 0.024 0.000 0.861 198 R HN 0.389 nan 8.270 nan 0.000 0.440 199 V N 0.245 120.129 119.914 -0.050 0.000 2.535 199 V HA -0.136 3.913 4.120 -0.118 0.000 0.246 199 V C 2.022 178.043 176.094 -0.123 0.000 1.045 199 V CA 1.524 63.790 62.300 -0.057 0.000 1.058 199 V CB -0.156 31.642 31.823 -0.041 0.000 0.689 199 V HN 0.226 nan 8.190 nan 0.000 0.461 200 E N 0.030 120.062 120.200 -0.282 0.000 2.107 200 E HA -0.149 4.130 4.350 -0.118 0.000 0.191 200 E C 1.305 177.578 176.600 -0.546 0.000 0.982 200 E CA 1.486 57.582 56.400 -0.507 0.000 0.809 200 E CB -0.069 29.066 29.700 -0.941 0.000 0.756 200 E HN 0.732 nan 8.360 nan 0.000 0.459 201 Y N -0.723 119.523 120.300 -0.089 0.000 2.584 201 Y HA 0.291 4.769 4.550 -0.120 0.000 0.254 201 Y C 1.242 177.009 175.900 -0.221 0.000 1.177 201 Y CA 0.215 58.094 58.100 -0.368 0.000 1.216 201 Y CB 0.267 38.441 38.460 -0.476 0.000 1.172 201 Y HN 0.072 nan 8.280 nan 0.000 0.529 202 S N -1.630 114.111 115.700 0.067 0.000 2.568 202 S HA 0.358 4.757 4.470 -0.118 0.000 0.232 202 S C 1.039 175.731 174.600 0.153 0.000 0.975 202 S CA -0.143 58.121 58.200 0.106 0.000 0.949 202 S CB -0.131 63.105 63.200 0.060 0.000 0.829 202 S HN 0.236 nan 8.310 nan 0.000 0.479 203 G N 2.675 111.606 108.800 0.218 0.000 2.606 203 G HA2 0.429 4.317 3.960 -0.118 0.000 0.252 203 G HA3 0.429 4.317 3.960 -0.118 0.000 0.252 203 G C -1.316 173.686 174.900 0.170 0.000 1.206 203 G CA -1.432 43.771 45.100 0.172 0.000 0.861 203 G HN 0.152 nan 8.290 nan 0.000 0.561 204 P HA -0.184 nan 4.420 nan 0.000 0.217 204 P C 1.598 178.923 177.300 0.042 0.000 1.148 204 P CA 1.420 64.565 63.100 0.074 0.000 0.834 204 P CB 0.135 31.862 31.700 0.044 0.000 0.783 205 E N -0.623 119.571 120.200 -0.010 0.000 2.401 205 E HA -0.200 4.079 4.350 -0.118 0.000 0.199 205 E C 1.061 177.498 176.600 -0.271 0.000 1.023 205 E CA 1.176 57.484 56.400 -0.153 0.000 0.859 205 E CB -1.000 28.558 29.700 -0.237 0.000 0.780 205 E HN 0.348 nan 8.360 nan 0.000 0.523 206 Y N 0.216 120.537 120.300 0.035 0.000 2.478 206 Y HA 0.063 4.541 4.550 -0.121 0.000 0.261 206 Y C 2.010 177.934 175.900 0.041 0.000 1.127 206 Y CA 0.573 58.695 58.100 0.038 0.000 1.288 206 Y CB 0.670 39.179 38.460 0.083 0.000 1.084 206 Y HN -0.148 nan 8.280 nan 0.000 0.530 207 V N -0.876 119.134 119.914 0.161 0.000 0.558 207 V HA -0.424 3.625 4.120 -0.118 0.000 0.092 207 V C 0.536 176.713 176.094 0.138 0.000 2.022 207 V CA 1.066 63.435 62.300 0.116 0.000 3.478 207 V CB -1.434 30.435 31.823 0.076 0.000 0.770 207 V HN 0.226 nan 8.190 nan 0.000 0.801 208 I N 2.519 123.191 120.570 0.169 0.000 2.452 208 I HA 0.464 4.562 4.170 -0.118 0.000 0.287 208 I C 0.341 176.567 176.117 0.181 0.000 1.079 208 I CA 0.047 61.467 61.300 0.200 0.000 1.387 208 I CB 0.875 39.012 38.000 0.228 0.000 1.404 208 I HN 0.538 nan 8.210 nan 0.000 0.522 209 L N 5.712 127.028 121.223 0.155 0.000 3.425 209 L HA -0.188 4.081 4.340 -0.118 0.000 0.686 209 L C 0.007 176.920 176.870 0.071 0.000 1.147 209 L CA 1.190 56.089 54.840 0.098 0.000 1.187 209 L CB -1.229 40.845 42.059 0.025 0.000 1.670 209 L HN 0.861 nan 8.230 nan 0.000 0.874 210 T N -1.238 113.343 114.554 0.044 0.000 2.936 210 T HA 0.807 5.086 4.350 -0.118 0.000 0.282 210 T C 1.395 176.126 174.700 0.052 0.000 1.003 210 T CA -0.286 61.855 62.100 0.070 0.000 1.005 210 T CB 1.698 70.611 68.868 0.074 0.000 1.097 210 T HN 0.677 nan 8.240 nan 0.000 0.532 211 A N 0.708 123.572 122.820 0.073 0.000 1.908 211 A HA -0.095 4.154 4.320 -0.118 0.000 0.218 211 A C 1.961 179.596 177.584 0.085 0.000 1.181 211 A CA 1.866 53.947 52.037 0.073 0.000 0.627 211 A CB -1.174 17.869 19.000 0.072 0.000 0.818 211 A HN 0.894 nan 8.150 nan 0.000 0.445 212 D N -0.589 119.872 120.400 0.102 0.000 2.104 212 D HA -0.133 4.436 4.640 -0.118 0.000 0.194 212 D C 1.818 178.197 176.300 0.133 0.000 0.994 212 D CA 1.258 55.361 54.000 0.171 0.000 0.830 212 D CB -0.371 40.578 40.800 0.249 0.000 0.959 212 D HN 0.329 nan 8.370 nan 0.000 0.452 213 L N 0.157 121.287 121.223 -0.154 0.000 2.056 213 L HA -0.060 4.209 4.340 -0.118 0.000 0.207 213 L C 2.279 178.923 176.870 -0.377 0.000 1.078 213 L CA 1.295 55.721 54.840 -0.691 0.000 0.749 213 L CB -0.311 41.227 42.059 -0.869 0.000 0.901 213 L HN 0.019 nan 8.230 nan 0.000 0.433 214 M N -1.283 118.296 119.600 -0.035 0.000 2.080 214 M HA -0.232 4.177 4.480 -0.118 0.000 0.260 214 M C 2.291 178.716 176.300 0.209 0.000 1.068 214 M CA 1.939 57.347 55.300 0.181 0.000 1.109 214 M CB -0.682 32.005 32.600 0.145 0.000 1.342 214 M HN 0.419 nan 8.290 nan 0.000 0.405 215 A N -0.789 122.134 122.820 0.171 0.000 1.930 215 A HA -0.208 4.041 4.320 -0.118 0.000 0.217 215 A C 1.851 179.586 177.584 0.252 0.000 1.175 215 A CA 1.269 53.426 52.037 0.200 0.000 0.627 215 A CB -1.078 18.027 19.000 0.176 0.000 0.815 215 A HN 0.758 nan 8.150 nan 0.000 0.443 216 W N -0.137 121.180 121.300 0.029 0.000 2.407 216 W HA -0.104 4.508 4.660 -0.080 0.000 0.305 216 W C 1.596 178.163 176.519 0.080 0.000 1.196 216 W CA 1.690 59.065 57.345 0.050 0.000 1.311 216 W CB -0.388 29.111 29.460 0.066 0.000 1.135 216 W HN 0.272 nan 8.180 nan 0.000 0.514 217 F N 0.968 121.069 119.950 0.252 0.000 2.065 217 F HA -0.149 4.315 4.527 -0.105 0.000 0.298 217 F C 2.650 178.449 175.800 -0.003 0.000 1.112 217 F CA 1.862 59.895 58.000 0.055 0.000 1.212 217 F CB -1.572 37.496 39.000 0.113 0.000 0.975 217 F HN 0.020 nan 8.300 nan 0.000 0.476 218 G N -0.604 108.366 108.800 0.282 0.000 2.422 218 G HA2 -0.230 3.659 3.960 -0.118 0.000 0.218 218 G HA3 -0.230 3.659 3.960 -0.118 0.000 0.218 218 G C 1.874 176.904 174.900 0.216 0.000 1.146 218 G CA 0.603 45.856 45.100 0.256 0.000 0.769 218 G HN 0.262 nan 8.290 nan 0.000 0.547 219 R N -0.266 120.307 120.500 0.123 0.000 2.096 219 R HA -0.051 4.218 4.340 -0.118 0.000 0.235 219 R C 2.768 179.050 176.300 -0.031 0.000 1.127 219 R CA 1.218 57.351 56.100 0.055 0.000 0.968 219 R CB -0.166 30.147 30.300 0.022 0.000 0.861 219 R HN 0.318 nan 8.270 nan 0.000 0.440 220 Q N -0.245 119.467 119.800 -0.146 0.000 2.046 220 Q HA -0.168 4.101 4.340 -0.118 0.000 0.200 220 Q C 1.896 177.879 176.000 -0.028 0.000 0.975 220 Q CA 1.346 57.047 55.803 -0.169 0.000 0.836 220 Q CB -0.580 27.959 28.738 -0.332 0.000 0.896 220 Q HN 0.373 nan 8.270 nan 0.000 0.428 221 Y N 0.097 120.261 120.300 -0.227 0.000 2.242 221 Y HA -0.063 4.415 4.550 -0.120 0.000 0.291 221 Y C 0.260 175.929 175.900 -0.385 0.000 1.137 221 Y CA 0.321 58.173 58.100 -0.413 0.000 1.181 221 Y CB 0.013 37.985 38.460 -0.813 0.000 0.989 221 Y HN -0.088 nan 8.280 nan 0.000 0.527 222 F N -0.819 119.106 119.950 -0.041 0.000 2.422 222 F HA 0.234 4.689 4.527 -0.119 0.000 0.333 222 F C 1.558 177.330 175.800 -0.046 0.000 1.095 222 F CA -0.516 57.419 58.000 -0.109 0.000 1.038 222 F CB 1.592 40.526 39.000 -0.110 0.000 1.156 222 F HN -0.342 nan 8.300 nan 0.000 0.483 223 S N 0.876 116.692 115.700 0.193 0.000 2.377 223 S HA -0.056 4.343 4.470 -0.118 0.000 0.223 223 S C 0.222 174.872 174.600 0.083 0.000 1.030 223 S CA 0.716 58.975 58.200 0.099 0.000 0.970 223 S CB -0.116 63.127 63.200 0.072 0.000 0.830 223 S HN 0.591 nan 8.310 nan 0.000 0.473 224 K N -0.017 120.429 120.400 0.076 0.000 2.469 224 K HA 0.431 4.680 4.320 -0.118 0.000 0.254 224 K C -3.169 173.389 176.600 -0.069 0.000 0.939 224 K CA -1.978 54.317 56.287 0.014 0.000 0.812 224 K CB 1.877 34.372 32.500 -0.008 0.000 1.301 224 K HN -0.245 nan 8.250 nan 0.000 0.433 225 P HA -0.121 nan 4.420 nan 0.000 0.223 225 P C 1.087 178.185 177.300 -0.336 0.000 1.151 225 P CA 0.811 63.791 63.100 -0.200 0.000 0.787 225 P CB 0.237 31.885 31.700 -0.086 0.000 0.788 226 Q N -0.090 119.579 119.800 -0.219 0.000 2.364 226 Q HA -0.176 4.093 4.340 -0.118 0.000 0.209 226 Q C 0.841 176.676 176.000 -0.274 0.000 0.977 226 Q CA 1.058 56.736 55.803 -0.208 0.000 0.885 226 Q CB -0.351 28.315 28.738 -0.120 0.000 0.941 226 Q HN 0.219 nan 8.270 nan 0.000 0.464 227 D N -0.028 120.161 120.400 -0.352 0.000 2.263 227 D HA -0.113 4.456 4.640 -0.118 0.000 0.208 227 D C 1.425 177.337 176.300 -0.647 0.000 0.971 227 D CA 0.960 54.773 54.000 -0.312 0.000 0.867 227 D CB -0.078 40.698 40.800 -0.040 0.000 0.929 227 D HN 0.324 nan 8.370 nan 0.000 0.492 228 A N 0.163 122.351 122.820 -1.052 0.000 2.125 228 A HA -0.070 4.179 4.320 -0.118 0.000 0.219 228 A C 2.080 179.500 177.584 -0.273 0.000 1.156 228 A CA 0.598 52.114 52.037 -0.867 0.000 0.671 228 A CB -0.524 18.001 19.000 -0.792 0.000 0.794 228 A HN 0.253 nan 8.150 nan 0.000 0.459 229 L N -0.459 120.641 121.223 -0.205 0.000 2.492 229 L HA 0.041 4.309 4.340 -0.118 0.000 0.223 229 L C 1.444 178.307 176.870 -0.011 0.000 1.132 229 L CA 0.124 54.918 54.840 -0.076 0.000 0.850 229 L CB -0.219 41.755 42.059 -0.142 0.000 0.966 229 L HN 0.358 nan 8.230 nan 0.000 0.454 230 S N 1.209 116.890 115.700 -0.031 0.000 2.552 230 S HA 0.065 4.464 4.470 -0.118 0.000 0.289 230 S C -1.218 173.425 174.600 0.070 0.000 1.304 230 S CA -1.145 57.079 58.200 0.041 0.000 1.063 230 S CB 0.690 64.020 63.200 0.216 0.000 0.848 230 S HN 0.015 nan 8.310 nan 0.000 0.499 231 P HA -0.030 nan 4.420 nan 0.000 0.230 231 P C 0.357 177.730 177.300 0.122 0.000 1.158 231 P CA 0.791 63.913 63.100 0.036 0.000 0.769 231 P CB -0.084 31.583 31.700 -0.056 0.000 0.807 232 Y N -0.270 120.136 120.300 0.178 0.000 2.546 232 Y HA 0.239 4.717 4.550 -0.119 0.000 0.287 232 Y C 2.437 178.516 175.900 0.298 0.000 1.158 232 Y CA -0.208 58.025 58.100 0.222 0.000 1.307 232 Y CB -1.088 37.506 38.460 0.223 0.000 1.036 232 Y HN 0.005 nan 8.280 nan 0.000 0.532 233 A N -1.235 121.743 122.820 0.264 0.000 1.938 233 A HA 0.151 4.400 4.320 -0.118 0.000 0.207 233 A C 1.128 178.747 177.584 0.059 0.000 1.292 233 A CA 0.405 52.434 52.037 -0.013 0.000 0.700 233 A CB -0.325 18.438 19.000 -0.396 0.000 0.947 233 A HN 0.099 nan 8.150 nan 0.000 0.476 234 S N 1.463 117.202 115.700 0.064 0.000 2.457 234 S HA 0.322 4.721 4.470 -0.118 0.000 0.216 234 S C -2.117 172.460 174.600 -0.037 0.000 1.392 234 S CA -1.028 57.169 58.200 -0.004 0.000 1.102 234 S CB 1.088 64.335 63.200 0.078 0.000 1.114 234 S HN 0.408 nan 8.310 nan 0.000 0.484 235 P HA -0.053 nan 4.420 nan 0.000 0.226 235 P C 1.443 178.820 177.300 0.129 0.000 1.153 235 P CA 0.458 63.597 63.100 0.065 0.000 0.777 235 P CB 0.154 31.877 31.700 0.039 0.000 0.794 236 I N -0.979 119.562 120.570 -0.048 0.000 2.502 236 I HA -0.219 3.880 4.170 -0.118 0.000 0.258 236 I C 1.526 177.544 176.117 -0.165 0.000 1.172 236 I CA 1.432 62.686 61.300 -0.076 0.000 1.430 236 I CB -0.274 37.545 38.000 -0.301 0.000 1.086 236 I HN -0.185 nan 8.210 nan 0.000 0.440 237 F N 0.553 120.558 119.950 0.092 0.000 2.765 237 F HA 0.320 4.776 4.527 -0.119 0.000 0.302 237 F C 1.381 177.196 175.800 0.025 0.000 1.111 237 F CA -0.436 57.590 58.000 0.042 0.000 1.359 237 F CB -0.261 38.745 39.000 0.009 0.000 1.097 237 F HN -0.009 nan 8.300 nan 0.000 0.577 238 A N 0.275 123.197 122.820 0.170 0.000 2.332 238 A HA 0.104 4.353 4.320 -0.118 0.000 0.258 238 A C -0.219 177.407 177.584 0.070 0.000 1.087 238 A CA -0.493 51.605 52.037 0.100 0.000 0.802 238 A CB 0.097 19.162 19.000 0.108 0.000 1.042 238 A HN 0.132 nan 8.150 nan 0.000 0.489 239 D N 0.642 121.065 120.400 0.038 0.000 2.434 239 D HA 0.120 4.689 4.640 -0.118 0.000 0.252 239 D C 0.383 176.689 176.300 0.010 0.000 1.185 239 D CA 0.336 54.347 54.000 0.017 0.000 0.886 239 D CB 0.209 41.014 40.800 0.008 0.000 1.148 239 D HN 0.365 nan 8.370 nan 0.000 0.483 240 L N 2.712 123.923 121.223 -0.021 0.000 2.700 240 L HA 0.089 4.358 4.340 -0.118 0.000 0.234 240 L C 0.855 177.688 176.870 -0.061 0.000 1.156 240 L CA -0.290 54.514 54.840 -0.059 0.000 0.946 240 L CB -0.322 41.649 42.059 -0.148 0.000 1.216 240 L HN 0.291 nan 8.230 nan 0.000 0.493 241 S N -0.821 114.856 115.700 -0.038 0.000 2.565 241 S HA 0.191 4.590 4.470 -0.118 0.000 0.276 241 S C 0.605 175.188 174.600 -0.027 0.000 1.326 241 S CA -0.316 57.862 58.200 -0.036 0.000 1.045 241 S CB 0.795 63.979 63.200 -0.028 0.000 0.918 241 S HN 0.538 nan 8.310 nan 0.000 0.505 242 N N -0.627 118.054 118.700 -0.031 0.000 2.782 242 N HA -0.142 4.526 4.740 -0.118 0.000 0.251 242 N C -0.633 174.861 175.510 -0.026 0.000 1.101 242 N CA 0.709 53.745 53.050 -0.024 0.000 0.764 242 N CB -1.715 36.763 38.487 -0.014 0.000 1.122 242 N HN 0.628 nan 8.380 nan 0.000 0.561 243 L N 0.741 121.944 121.223 -0.035 0.000 2.453 243 L HA 0.454 4.723 4.340 -0.118 0.000 0.261 243 L C -1.455 175.390 176.870 -0.042 0.000 1.179 243 L CA -1.546 53.274 54.840 -0.034 0.000 0.813 243 L CB 0.220 42.259 42.059 -0.034 0.000 1.110 243 L HN -0.092 nan 8.230 nan 0.000 0.466 244 P HA 0.259 nan 4.420 nan 0.000 0.276 244 P C -2.649 174.604 177.300 -0.079 0.000 1.244 244 P CA -1.872 61.206 63.100 -0.037 0.000 0.801 244 P CB -0.073 31.613 31.700 -0.023 0.000 1.006 245 P HA 0.099 nan 4.420 nan 0.000 0.266 245 P C -0.710 176.355 177.300 -0.391 0.000 1.186 245 P CA 0.646 63.651 63.100 -0.159 0.000 0.767 245 P CB 0.077 31.756 31.700 -0.035 0.000 0.820 246 A N 3.169 125.801 122.820 -0.313 0.000 2.335 246 A HA 0.572 4.821 4.320 -0.118 0.000 0.304 246 A C -1.308 176.145 177.584 -0.218 0.000 1.118 246 A CA -0.611 51.264 52.037 -0.270 0.000 0.757 246 A CB 0.628 19.561 19.000 -0.112 0.000 1.188 246 A HN 0.505 nan 8.150 nan 0.000 0.460 247 L N 3.723 124.813 121.223 -0.222 0.000 2.282 247 L HA 0.709 4.978 4.340 -0.118 0.000 0.288 247 L C -0.997 175.868 176.870 -0.007 0.000 1.033 247 L CA -0.167 54.639 54.840 -0.056 0.000 0.807 247 L CB 1.545 43.613 42.059 0.016 0.000 1.209 247 L HN 0.394 nan 8.230 nan 0.000 0.423 248 V N 6.627 126.564 119.914 0.039 0.000 2.409 248 V HA 0.473 4.522 4.120 -0.118 0.000 0.291 248 V C -0.118 176.032 176.094 0.094 0.000 1.020 248 V CA -0.621 61.716 62.300 0.063 0.000 0.848 248 V CB 1.467 33.351 31.823 0.102 0.000 0.990 248 V HN 0.524 nan 8.190 nan 0.000 0.430 249 I N 4.803 125.419 120.570 0.077 0.000 2.359 249 I HA 0.602 4.701 4.170 -0.118 0.000 0.294 249 I C 0.527 176.773 176.117 0.217 0.000 0.987 249 I CA 0.089 61.478 61.300 0.149 0.000 1.225 249 I CB 1.834 39.855 38.000 0.035 0.000 1.366 249 I HN 0.806 nan 8.210 nan 0.000 0.466 250 T N 2.193 116.936 114.554 0.314 0.000 2.901 250 T HA 0.890 5.169 4.350 -0.118 0.000 0.293 250 T C -0.544 174.377 174.700 0.369 0.000 1.084 250 T CA -0.892 61.405 62.100 0.327 0.000 1.008 250 T CB 2.332 71.321 68.868 0.202 0.000 1.170 250 T HN 0.671 nan 8.240 nan 0.000 0.509 251 A N 0.429 123.427 122.820 0.296 0.000 2.337 251 A HA 0.615 4.864 4.320 -0.118 0.000 0.329 251 A C 1.048 178.582 177.584 -0.083 0.000 1.146 251 A CA -0.674 51.428 52.037 0.107 0.000 0.800 251 A CB 1.147 20.236 19.000 0.149 0.000 1.220 251 A HN 1.114 nan 8.150 nan 0.000 0.472 252 E N 1.016 121.076 120.200 -0.233 0.000 2.058 252 E HA -0.191 4.088 4.350 -0.118 0.000 0.194 252 E C -0.431 175.668 176.600 -0.834 0.000 0.997 252 E CA 1.604 57.709 56.400 -0.491 0.000 0.801 252 E CB -0.139 29.160 29.700 -0.668 0.000 0.746 252 E HN 0.734 nan 8.360 nan 0.000 0.450 253 Y N 0.709 120.674 120.300 -0.558 0.000 2.783 253 Y HA 0.291 4.770 4.550 -0.118 0.000 0.382 253 Y C -0.665 174.784 175.900 -0.752 0.000 1.076 253 Y CA -0.639 56.823 58.100 -1.063 0.000 1.530 253 Y CB 0.395 38.530 38.460 -0.542 0.000 1.546 253 Y HN -0.088 nan 8.280 nan 0.000 0.537 254 D N 0.079 120.222 120.400 -0.428 0.000 2.649 254 D HA 0.307 4.876 4.640 -0.118 0.000 0.249 254 D C -2.314 174.035 176.300 0.081 0.000 1.112 254 D CA -2.708 51.247 54.000 -0.075 0.000 0.850 254 D CB 2.772 43.602 40.800 0.050 0.000 1.399 254 D HN -0.044 nan 8.370 nan 0.000 0.503 255 P HA -0.034 nan 4.420 nan 0.000 0.219 255 P C 1.154 178.495 177.300 0.068 0.000 1.146 255 P CA 0.969 64.123 63.100 0.090 0.000 0.808 255 P CB 0.267 31.974 31.700 0.011 0.000 0.779 256 L N -1.618 119.626 121.223 0.034 0.000 2.591 256 L HA 0.143 4.412 4.340 -0.118 0.000 0.228 256 L C 2.506 179.441 176.870 0.109 0.000 1.133 256 L CA 0.104 54.980 54.840 0.060 0.000 0.880 256 L CB -0.477 41.616 42.059 0.056 0.000 1.033 256 L HN -0.064 nan 8.230 nan 0.000 0.450 257 R N 0.954 121.524 120.500 0.117 0.000 2.080 257 R HA -0.202 4.067 4.340 -0.118 0.000 0.236 257 R C 1.603 177.963 176.300 0.099 0.000 1.137 257 R CA 2.189 58.356 56.100 0.113 0.000 0.943 257 R CB 0.016 30.364 30.300 0.080 0.000 0.846 257 R HN 0.283 nan 8.270 nan 0.000 0.431 258 D N 0.205 120.660 120.400 0.091 0.000 2.097 258 D HA -0.197 4.372 4.640 -0.118 0.000 0.195 258 D C 1.853 178.195 176.300 0.071 0.000 0.989 258 D CA 1.789 55.832 54.000 0.072 0.000 0.827 258 D CB -0.306 40.530 40.800 0.060 0.000 0.966 258 D HN 0.589 nan 8.370 nan 0.000 0.456 259 E N 0.293 120.533 120.200 0.066 0.000 2.150 259 E HA -0.090 4.189 4.350 -0.118 0.000 0.193 259 E C 2.159 178.810 176.600 0.085 0.000 0.985 259 E CA 1.251 57.685 56.400 0.057 0.000 0.814 259 E CB -0.539 29.174 29.700 0.021 0.000 0.752 259 E HN 0.224 nan 8.360 nan 0.000 0.466 260 G N 1.551 110.409 108.800 0.095 0.000 2.402 260 G HA2 -0.260 3.629 3.960 -0.118 0.000 0.216 260 G HA3 -0.260 3.629 3.960 -0.118 0.000 0.216 260 G C 1.404 176.394 174.900 0.151 0.000 1.162 260 G CA 0.739 45.912 45.100 0.121 0.000 0.777 260 G HN 0.310 nan 8.290 nan 0.000 0.539 261 E N 0.165 120.439 120.200 0.123 0.000 2.110 261 E HA -0.036 4.242 4.350 -0.118 0.000 0.193 261 E C 2.534 179.209 176.600 0.126 0.000 0.988 261 E CA 0.453 56.921 56.400 0.113 0.000 0.804 261 E CB -0.186 29.564 29.700 0.082 0.000 0.745 261 E HN 0.379 nan 8.360 nan 0.000 0.458 262 L N 0.000 121.295 121.223 0.120 0.000 2.083 262 L HA -0.199 4.069 4.340 -0.118 0.000 0.209 262 L C 2.472 179.447 176.870 0.174 0.000 1.083 262 L CA 1.047 55.965 54.840 0.131 0.000 0.752 262 L CB -0.406 41.709 42.059 0.094 0.000 0.899 262 L HN 0.153 nan 8.230 nan 0.000 0.433 263 Y N 0.579 120.901 120.300 0.036 0.000 2.181 263 Y HA -0.269 4.211 4.550 -0.117 0.000 0.288 263 Y C 2.495 178.405 175.900 0.018 0.000 1.146 263 Y CA 1.125 59.232 58.100 0.012 0.000 1.164 263 Y CB -0.350 38.106 38.460 -0.006 0.000 0.982 263 Y HN 0.115 nan 8.280 nan 0.000 0.515 264 A N -0.611 122.277 122.820 0.113 0.000 1.883 264 A HA -0.311 3.938 4.320 -0.118 0.000 0.217 264 A C 2.089 179.662 177.584 -0.018 0.000 1.186 264 A CA 2.194 54.247 52.037 0.027 0.000 0.624 264 A CB -1.387 17.662 19.000 0.083 0.000 0.822 264 A HN 0.748 nan 8.150 nan 0.000 0.444 265 H N -0.381 118.672 119.070 -0.029 0.000 2.321 265 H HA 0.003 4.487 4.556 -0.119 0.000 0.300 265 H C 1.742 177.031 175.328 -0.066 0.000 1.087 265 H CA 1.896 57.924 56.048 -0.034 0.000 1.319 265 H CB -0.269 29.488 29.762 -0.008 0.000 1.379 265 H HN 0.354 nan 8.280 nan 0.000 0.501 266 L N -0.114 121.029 121.223 -0.134 0.000 2.046 266 L HA -0.159 4.110 4.340 -0.118 0.000 0.208 266 L C 2.586 179.285 176.870 -0.285 0.000 1.077 266 L CA 0.924 55.643 54.840 -0.202 0.000 0.747 266 L CB -0.445 41.566 42.059 -0.080 0.000 0.896 266 L HN 0.338 nan 8.230 nan 0.000 0.432 267 L N -0.111 120.906 121.223 -0.342 0.000 1.997 267 L HA -0.317 3.952 4.340 -0.118 0.000 0.216 267 L C 2.695 179.431 176.870 -0.224 0.000 1.074 267 L CA 1.720 56.376 54.840 -0.307 0.000 0.763 267 L CB -0.538 41.324 42.059 -0.327 0.000 0.890 267 L HN 0.252 nan 8.230 nan 0.000 0.434 268 K N -0.598 119.665 120.400 -0.229 0.000 2.103 268 K HA -0.194 4.055 4.320 -0.118 0.000 0.207 268 K C 1.988 178.461 176.600 -0.210 0.000 1.048 268 K CA 1.960 58.127 56.287 -0.199 0.000 0.930 268 K CB -0.518 31.866 32.500 -0.192 0.000 0.716 268 K HN 0.536 nan 8.250 nan 0.000 0.444 269 T N -0.764 113.613 114.554 -0.294 0.000 2.962 269 T HA -0.051 4.228 4.350 -0.118 0.000 0.270 269 T C 1.511 176.132 174.700 -0.131 0.000 1.088 269 T CA 0.665 62.633 62.100 -0.220 0.000 1.127 269 T CB 0.054 68.779 68.868 -0.239 0.000 0.883 269 T HN 0.004 nan 8.240 nan 0.000 0.493 270 R N 0.660 121.082 120.500 -0.130 0.000 2.507 270 R HA 0.414 4.683 4.340 -0.118 0.000 0.298 270 R C 1.682 177.935 176.300 -0.079 0.000 0.999 270 R CA 0.356 56.402 56.100 -0.090 0.000 1.082 270 R CB -0.088 30.158 30.300 -0.090 0.000 1.246 270 R HN 0.603 nan 8.270 nan 0.000 0.553 271 G N 0.448 109.196 108.800 -0.086 0.000 2.175 271 G HA2 -0.267 3.622 3.960 -0.118 0.000 0.244 271 G HA3 -0.267 3.622 3.960 -0.118 0.000 0.244 271 G C 0.209 175.071 174.900 -0.064 0.000 0.982 271 G CA 0.121 45.182 45.100 -0.065 0.000 0.641 271 G HN 0.144 nan 8.290 nan 0.000 0.527 272 V N 1.410 121.274 119.914 -0.084 0.000 2.637 272 V HA 0.328 4.377 4.120 -0.118 0.000 0.296 272 V C 1.301 177.351 176.094 -0.074 0.000 1.046 272 V CA -0.203 62.049 62.300 -0.081 0.000 1.066 272 V CB 0.993 32.750 31.823 -0.109 0.000 0.968 272 V HN 0.415 nan 8.190 nan 0.000 0.483 273 R N 3.121 123.589 120.500 -0.054 0.000 2.401 273 R HA 0.580 4.848 4.340 -0.118 0.000 0.299 273 R C -0.113 176.150 176.300 -0.061 0.000 1.064 273 R CA 0.259 56.334 56.100 -0.041 0.000 1.000 273 R CB 0.548 30.840 30.300 -0.012 0.000 0.973 273 R HN 0.895 nan 8.270 nan 0.000 0.438 274 A N 2.567 125.356 122.820 -0.052 0.000 2.513 274 A HA 0.489 4.738 4.320 -0.118 0.000 0.296 274 A C -1.296 176.275 177.584 -0.022 0.000 1.052 274 A CA -0.665 51.337 52.037 -0.058 0.000 0.714 274 A CB 1.555 20.507 19.000 -0.080 0.000 1.279 274 A HN 0.400 nan 8.150 nan 0.000 0.397 275 V N 1.138 121.049 119.914 -0.006 0.000 2.604 275 V HA 0.837 4.886 4.120 -0.118 0.000 0.305 275 V C 0.287 176.408 176.094 0.044 0.000 1.043 275 V CA -0.119 62.196 62.300 0.025 0.000 0.888 275 V CB 1.834 33.678 31.823 0.037 0.000 0.995 275 V HN 1.580 nan 8.190 nan 0.000 0.429 276 A N 4.080 126.935 122.820 0.059 0.000 2.330 276 A HA 0.902 5.151 4.320 -0.118 0.000 0.313 276 A C -0.746 176.888 177.584 0.083 0.000 1.124 276 A CA -0.585 51.502 52.037 0.082 0.000 0.774 276 A CB 1.699 20.751 19.000 0.087 0.000 1.198 276 A HN 1.587 nan 8.150 nan 0.000 0.465 277 V N 0.620 120.605 119.914 0.118 0.000 2.623 277 V HA 0.769 4.818 4.120 -0.118 0.000 0.304 277 V C -0.501 175.702 176.094 0.182 0.000 1.054 277 V CA -0.847 61.521 62.300 0.113 0.000 0.882 277 V CB 1.508 33.407 31.823 0.126 0.000 1.002 277 V HN 0.996 nan 8.190 nan 0.000 0.424 278 R N 4.137 124.691 120.500 0.090 0.000 2.255 278 R HA 0.484 4.753 4.340 -0.118 0.000 0.326 278 R C -1.654 174.659 176.300 0.022 0.000 0.986 278 R CA -0.619 55.541 56.100 0.101 0.000 0.847 278 R CB 1.055 31.364 30.300 0.014 0.000 1.111 278 R HN 0.837 nan 8.270 nan 0.000 0.452 279 Y N 3.507 123.782 120.300 -0.041 0.000 2.436 279 Y HA 0.156 4.635 4.550 -0.118 0.000 0.343 279 Y C 0.351 176.116 175.900 -0.226 0.000 1.008 279 Y CA -0.088 57.922 58.100 -0.150 0.000 1.241 279 Y CB 0.651 38.927 38.460 -0.306 0.000 1.153 279 Y HN 0.534 nan 8.280 nan 0.000 0.521 280 N N 1.400 120.020 118.700 -0.133 0.000 2.467 280 N HA 0.267 4.936 4.740 -0.118 0.000 0.262 280 N C 1.071 176.529 175.510 -0.087 0.000 1.234 280 N CA 0.813 53.784 53.050 -0.132 0.000 0.952 280 N CB 1.073 39.495 38.487 -0.108 0.000 1.158 280 N HN 0.869 nan 8.380 nan 0.000 0.463 281 G N -1.552 107.242 108.800 -0.010 0.000 2.148 281 G HA2 -0.216 3.673 3.960 -0.118 0.000 0.254 281 G HA3 -0.216 3.673 3.960 -0.118 0.000 0.254 281 G C -0.014 174.961 174.900 0.125 0.000 0.981 281 G CA 0.856 46.048 45.100 0.153 0.000 0.670 281 G HN 0.758 nan 8.290 nan 0.000 0.528 282 V N -2.241 117.701 119.914 0.046 0.000 3.167 282 V HA 0.912 4.961 4.120 -0.118 0.000 0.310 282 V C 0.448 176.554 176.094 0.020 0.000 1.207 282 V CA -1.111 61.153 62.300 -0.061 0.000 1.059 282 V CB 1.943 33.522 31.823 -0.406 0.000 1.079 282 V HN 1.017 nan 8.190 nan 0.000 0.446 283 I N -1.551 119.041 120.570 0.037 0.000 3.076 283 I HA 0.663 4.762 4.170 -0.118 0.000 0.313 283 I C 0.340 176.521 176.117 0.106 0.000 1.053 283 I CA -0.918 60.430 61.300 0.080 0.000 1.048 283 I CB 1.147 39.204 38.000 0.096 0.000 1.264 283 I HN 0.909 nan 8.210 nan 0.000 0.498 284 H N 1.418 120.445 119.070 -0.073 0.000 3.038 284 H HA 0.308 4.793 4.556 -0.119 0.000 0.338 284 H C 1.145 176.313 175.328 -0.267 0.000 1.041 284 H CA 1.593 57.465 56.048 -0.294 0.000 1.394 284 H CB 0.600 30.256 29.762 -0.176 0.000 1.357 284 H HN 0.980 nan 8.280 nan 0.000 0.600 285 G N 3.680 111.780 108.800 -1.166 0.000 2.184 285 G HA2 -0.388 3.501 3.960 -0.118 0.000 0.264 285 G HA3 -0.388 3.501 3.960 -0.118 0.000 0.264 285 G C 1.043 176.022 174.900 0.133 0.000 0.975 285 G CA 0.681 45.608 45.100 -0.289 0.000 0.642 285 G HN 0.808 nan 8.290 nan 0.000 0.536 286 F N 0.475 120.450 119.950 0.042 0.000 2.250 286 F HA 0.104 4.559 4.527 -0.120 0.000 0.301 286 F C 2.123 178.120 175.800 0.328 0.000 1.077 286 F CA 1.449 59.579 58.000 0.216 0.000 1.348 286 F CB -0.778 38.270 39.000 0.080 0.000 1.040 286 F HN 0.100 nan 8.300 nan 0.000 0.509 287 V N 1.660 121.245 119.914 -0.548 0.000 2.392 287 V HA -0.335 3.714 4.120 -0.118 0.000 0.249 287 V C 1.942 178.022 176.094 -0.024 0.000 1.059 287 V CA 2.329 64.409 62.300 -0.367 0.000 1.051 287 V CB -1.053 30.475 31.823 -0.491 0.000 0.658 287 V HN 0.368 nan 8.190 nan 0.000 0.455 288 N N -0.254 118.419 118.700 -0.046 0.000 2.443 288 N HA -0.085 4.584 4.740 -0.118 0.000 0.184 288 N C 1.105 176.469 175.510 -0.243 0.000 1.037 288 N CA 1.041 53.982 53.050 -0.181 0.000 0.896 288 N CB -0.319 37.978 38.487 -0.316 0.000 0.959 288 N HN 0.529 nan 8.380 nan 0.000 0.442 289 F N -0.454 119.489 119.950 -0.011 0.000 2.732 289 F HA 0.126 4.580 4.527 -0.122 0.000 0.303 289 F C 1.241 177.029 175.800 -0.019 0.000 1.110 289 F CA -0.642 57.343 58.000 -0.024 0.000 1.355 289 F CB -0.679 38.350 39.000 0.050 0.000 1.081 289 F HN 0.097 nan 8.300 nan 0.000 0.565 290 Y N 0.277 120.673 120.300 0.159 0.000 2.283 290 Y HA -0.112 4.367 4.550 -0.118 0.000 0.285 290 Y C -1.272 174.690 175.900 0.104 0.000 1.176 290 Y CA 0.586 58.756 58.100 0.116 0.000 1.229 290 Y CB -2.654 35.819 38.460 0.022 0.000 0.975 290 Y HN 0.003 nan 8.280 nan 0.000 0.537 291 P HA -0.114 nan 4.420 nan 0.000 0.222 291 P C 1.155 178.484 177.300 0.049 0.000 1.147 291 P CA 2.131 65.193 63.100 -0.063 0.000 0.790 291 P CB -0.221 31.361 31.700 -0.197 0.000 0.780 292 I N -6.905 113.713 120.570 0.080 0.000 4.154 292 I HA 0.276 4.375 4.170 -0.118 0.000 0.334 292 I C 0.133 176.324 176.117 0.125 0.000 1.371 292 I CA 0.048 61.408 61.300 0.099 0.000 1.110 292 I CB 0.322 38.378 38.000 0.093 0.000 1.085 292 I HN -0.266 nan 8.210 nan 0.000 0.398 293 L N 3.336 124.664 121.223 0.175 0.000 2.372 293 L HA 0.340 4.609 4.340 -0.118 0.000 0.274 293 L C 1.349 178.344 176.870 0.209 0.000 0.988 293 L CA -0.422 54.528 54.840 0.182 0.000 0.833 293 L CB 2.058 44.263 42.059 0.242 0.000 1.236 293 L HN 0.198 nan 8.230 nan 0.000 0.410 294 E N 1.749 122.045 120.200 0.160 0.000 2.209 294 E HA -0.261 4.018 4.350 -0.118 0.000 0.196 294 E C 0.683 177.411 176.600 0.213 0.000 0.993 294 E CA 1.491 57.987 56.400 0.161 0.000 0.819 294 E CB 0.242 30.010 29.700 0.113 0.000 0.745 294 E HN 0.651 nan 8.360 nan 0.000 0.477 295 E N 0.991 121.340 120.200 0.249 0.000 2.107 295 E HA -0.015 4.264 4.350 -0.118 0.000 0.191 295 E C 2.128 179.019 176.600 0.485 0.000 0.982 295 E CA 1.275 57.889 56.400 0.357 0.000 0.809 295 E CB -0.626 29.188 29.700 0.190 0.000 0.756 295 E HN 0.499 nan 8.360 nan 0.000 0.459 296 G N 0.625 109.711 108.800 0.475 0.000 2.408 296 G HA2 -0.269 3.620 3.960 -0.118 0.000 0.217 296 G HA3 -0.269 3.620 3.960 -0.118 0.000 0.217 296 G C 1.502 176.521 174.900 0.197 0.000 1.150 296 G CA 0.521 45.845 45.100 0.374 0.000 0.776 296 G HN 0.118 nan 8.290 nan 0.000 0.542 297 R N 0.023 120.646 120.500 0.205 0.000 2.075 297 R HA -0.020 4.249 4.340 -0.118 0.000 0.232 297 R C 2.432 178.765 176.300 0.054 0.000 1.126 297 R CA 1.292 57.424 56.100 0.053 0.000 0.963 297 R CB -0.263 30.095 30.300 0.096 0.000 0.858 297 R HN 0.351 nan 8.270 nan 0.000 0.435 298 E N 1.254 121.553 120.200 0.165 0.000 2.058 298 E HA -0.173 4.106 4.350 -0.118 0.000 0.194 298 E C 1.837 178.578 176.600 0.234 0.000 0.997 298 E CA 1.748 58.279 56.400 0.218 0.000 0.801 298 E CB -0.208 29.680 29.700 0.313 0.000 0.746 298 E HN 0.309 nan 8.360 nan 0.000 0.450 299 A N 0.025 122.956 122.820 0.186 0.000 1.883 299 A HA -0.174 4.075 4.320 -0.118 0.000 0.217 299 A C 2.529 180.070 177.584 -0.072 0.000 1.186 299 A CA 1.894 53.900 52.037 -0.051 0.000 0.624 299 A CB -0.852 17.928 19.000 -0.366 0.000 0.822 299 A HN 0.211 nan 8.150 nan 0.000 0.444 300 V N -0.476 119.360 119.914 -0.130 0.000 2.358 300 V HA -0.191 3.858 4.120 -0.118 0.000 0.246 300 V C 2.785 178.808 176.094 -0.119 0.000 1.047 300 V CA 2.179 64.364 62.300 -0.193 0.000 1.035 300 V CB -0.781 30.822 31.823 -0.366 0.000 0.658 300 V HN 0.682 nan 8.190 nan 0.000 0.452 301 S N -0.552 115.103 115.700 -0.074 0.000 2.359 301 S HA -0.344 4.055 4.470 -0.118 0.000 0.224 301 S C 2.129 176.734 174.600 0.008 0.000 1.035 301 S CA 2.436 60.618 58.200 -0.031 0.000 1.018 301 S CB -0.268 62.933 63.200 0.001 0.000 0.876 301 S HN 0.719 nan 8.310 nan 0.000 0.448 302 Q N 0.033 119.866 119.800 0.056 0.000 2.016 302 Q HA -0.085 4.184 4.340 -0.118 0.000 0.200 302 Q C 2.161 178.198 176.000 0.062 0.000 0.978 302 Q CA 1.896 57.751 55.803 0.087 0.000 0.833 302 Q CB -0.303 28.541 28.738 0.176 0.000 0.895 302 Q HN 0.682 nan 8.270 nan 0.000 0.427 303 I N 1.046 121.636 120.570 0.035 0.000 2.127 303 I HA -0.304 3.794 4.170 -0.118 0.000 0.241 303 I C 2.556 178.687 176.117 0.024 0.000 1.075 303 I CA 1.126 62.444 61.300 0.031 0.000 1.334 303 I CB -0.535 37.455 38.000 -0.017 0.000 1.040 303 I HN 0.349 nan 8.210 nan 0.000 0.405 304 A N 0.715 123.523 122.820 -0.020 0.000 1.903 304 A HA -0.288 3.961 4.320 -0.118 0.000 0.219 304 A C 2.501 180.072 177.584 -0.023 0.000 1.191 304 A CA 2.431 54.447 52.037 -0.035 0.000 0.638 304 A CB -1.079 17.883 19.000 -0.064 0.000 0.823 304 A HN 0.475 nan 8.150 nan 0.000 0.451 305 A N -1.441 121.372 122.820 -0.010 0.000 1.930 305 A HA -0.018 4.231 4.320 -0.118 0.000 0.217 305 A C 2.451 180.028 177.584 -0.013 0.000 1.175 305 A CA 2.002 54.032 52.037 -0.012 0.000 0.627 305 A CB -0.810 18.191 19.000 0.002 0.000 0.815 305 A HN 0.550 nan 8.150 nan 0.000 0.443 306 S N -0.525 115.191 115.700 0.028 0.000 2.383 306 S HA -0.070 4.329 4.470 -0.118 0.000 0.227 306 S C 1.867 176.423 174.600 -0.074 0.000 1.026 306 S CA 1.264 59.504 58.200 0.065 0.000 0.981 306 S CB -0.453 62.866 63.200 0.198 0.000 0.818 306 S HN 0.496 nan 8.310 nan 0.000 0.472 307 I N 1.113 121.653 120.570 -0.051 0.000 2.252 307 I HA -0.130 3.969 4.170 -0.118 0.000 0.245 307 I C 2.574 178.549 176.117 -0.236 0.000 1.102 307 I CA 1.223 62.410 61.300 -0.189 0.000 1.385 307 I CB -0.273 37.717 38.000 -0.016 0.000 1.064 307 I HN 0.294 nan 8.210 nan 0.000 0.414 308 K N 0.820 121.142 120.400 -0.130 0.000 2.097 308 K HA -0.181 4.068 4.320 -0.118 0.000 0.206 308 K C 1.943 178.469 176.600 -0.123 0.000 1.049 308 K CA 1.913 58.139 56.287 -0.102 0.000 0.933 308 K CB 0.014 32.477 32.500 -0.063 0.000 0.717 308 K HN 0.378 nan 8.250 nan 0.000 0.442 309 S N -0.386 115.231 115.700 -0.138 0.000 2.539 309 S HA 0.159 4.557 4.470 -0.118 0.000 0.221 309 S C 0.543 175.030 174.600 -0.189 0.000 0.987 309 S CA -0.280 57.847 58.200 -0.122 0.000 0.929 309 S CB -0.180 62.980 63.200 -0.067 0.000 0.832 309 S HN 0.334 nan 8.310 nan 0.000 0.492 310 M N 0.892 120.257 119.600 -0.392 0.000 2.259 310 M HA -0.283 4.126 4.480 -0.118 0.000 0.188 310 M C 1.382 177.575 176.300 -0.178 0.000 0.665 310 M CA 0.459 55.334 55.300 -0.708 0.000 0.464 310 M CB -1.556 30.715 32.600 -0.548 0.000 1.063 310 M HN 0.614 nan 8.290 nan 0.000 0.912 311 A N -0.364 122.429 122.820 -0.045 0.000 1.940 311 A HA -0.068 4.180 4.320 -0.118 0.000 0.219 311 A C 1.769 179.440 177.584 0.146 0.000 1.176 311 A CA 2.028 54.104 52.037 0.064 0.000 0.631 311 A CB -0.160 18.883 19.000 0.072 0.000 0.814 311 A HN 0.569 nan 8.150 nan 0.000 0.446 312 V N -0.090 119.999 119.914 0.290 0.000 2.626 312 V HA -0.037 4.012 4.120 -0.118 0.000 0.252 312 V C 1.931 178.120 176.094 0.158 0.000 1.067 312 V CA 0.681 63.098 62.300 0.196 0.000 1.081 312 V CB -1.601 30.294 31.823 0.120 0.000 0.686 312 V HN 0.658 nan 8.190 nan 0.000 0.468 313 A N 0.000 122.959 122.820 0.231 0.000 2.254 313 A HA 0.000 4.249 4.320 -0.118 0.000 0.244 313 A CA 0.000 52.127 52.037 0.149 0.000 0.836 313 A CB 0.000 19.096 19.000 0.161 0.000 0.831 313 A HN 0.000 nan 8.150 nan 0.000 0.486