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 3dby_1_A DATA FIRST_RESID 5 DATA SEQUENCE NYEESALFEH QFWLKVLTDH AQFLLDALAP KEKEDIKKAT YFVETFTNLL DATA SEQUENCE NKVRNVNLMA FSKEAEQAAK EIRAFKLNII QKQLEGKITI HFTPTFINHM DATA SEQUENCE VNEVEEYIAV LEFLKKGEVP PVFHELHYHL VWLTDAAGHA GSISGGLDLV DATA SEQUENCE EKRLKEKSEE FTKHFEQFYL KAVEMTGYLR TELHHFPALK KFTKDVSLEL DATA SEQUENCE KLFSHFLHEV EELELSNEVL SVLSARMADH MAREEcYYLL KLAQSSGLEM DATA SEQUENCE PKcNPLE 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.562 175.510 0.086 0.000 1.280 5 N CA 0.000 53.081 53.050 0.052 0.000 0.885 5 N CB 0.000 38.503 38.487 0.027 0.000 1.341 6 Y N 3.575 123.892 120.300 0.028 0.000 2.224 6 Y HA -0.097 4.454 4.550 0.001 0.000 0.289 6 Y C 1.972 177.918 175.900 0.076 0.000 1.146 6 Y CA 2.151 60.284 58.100 0.055 0.000 1.182 6 Y CB 0.274 38.773 38.460 0.065 0.000 0.983 6 Y HN 0.736 nan 8.280 nan 0.000 0.524 7 E N 0.396 120.655 120.200 0.098 0.000 2.047 7 E HA -0.166 4.185 4.350 0.001 0.000 0.191 7 E C 2.117 178.689 176.600 -0.046 0.000 0.987 7 E CA 1.815 58.231 56.400 0.027 0.000 0.799 7 E CB -0.137 29.626 29.700 0.105 0.000 0.752 7 E HN 0.612 nan 8.360 nan 0.000 0.449 8 E N -0.402 119.789 120.200 -0.014 0.000 2.051 8 E HA -0.188 4.162 4.350 0.001 0.000 0.192 8 E C 2.089 178.690 176.600 0.001 0.000 0.991 8 E CA 1.275 57.673 56.400 -0.003 0.000 0.799 8 E CB -0.192 29.497 29.700 -0.019 0.000 0.748 8 E HN 0.212 nan 8.360 nan 0.000 0.449 9 S N 0.972 116.640 115.700 -0.052 0.000 2.348 9 S HA -0.196 4.274 4.470 0.001 0.000 0.221 9 S C 2.249 176.853 174.600 0.006 0.000 1.033 9 S CA 1.359 59.539 58.200 -0.033 0.000 1.010 9 S CB -0.290 62.867 63.200 -0.070 0.000 0.891 9 S HN 0.279 nan 8.310 nan 0.000 0.442 10 A N 1.647 124.352 122.820 -0.192 0.000 1.892 10 A HA -0.033 4.288 4.320 0.001 0.000 0.218 10 A C 2.298 179.943 177.584 0.103 0.000 1.188 10 A CA 1.868 53.815 52.037 -0.150 0.000 0.631 10 A CB -1.134 17.622 19.000 -0.407 0.000 0.822 10 A HN 0.554 nan 8.150 nan 0.000 0.447 11 L N -1.701 119.582 121.223 0.100 0.000 2.017 11 L HA -0.101 4.239 4.340 0.001 0.000 0.208 11 L C 2.286 179.270 176.870 0.189 0.000 1.073 11 L CA 2.157 57.084 54.840 0.145 0.000 0.745 11 L CB -1.025 41.085 42.059 0.085 0.000 0.894 11 L HN 0.532 nan 8.230 nan 0.000 0.432 12 F N 0.102 120.082 119.950 0.050 0.000 2.102 12 F HA -0.187 4.340 4.527 0.001 0.000 0.298 12 F C 2.383 178.260 175.800 0.130 0.000 1.105 12 F CA 1.593 59.628 58.000 0.059 0.000 1.239 12 F CB -0.113 38.890 39.000 0.004 0.000 0.991 12 F HN 0.104 nan 8.300 nan 0.000 0.474 13 E N -0.141 120.205 120.200 0.244 0.000 2.051 13 E HA -0.213 4.138 4.350 0.001 0.000 0.192 13 E C 2.267 179.027 176.600 0.266 0.000 0.991 13 E CA 1.482 58.045 56.400 0.271 0.000 0.799 13 E CB -0.888 29.045 29.700 0.388 0.000 0.748 13 E HN 0.558 nan 8.360 nan 0.000 0.449 14 H N 1.049 120.335 119.070 0.359 0.000 2.319 14 H HA -0.071 4.485 4.556 0.001 0.000 0.299 14 H C 2.249 177.662 175.328 0.143 0.000 1.092 14 H CA 1.383 57.654 56.048 0.371 0.000 1.302 14 H CB -0.087 29.926 29.762 0.418 0.000 1.373 14 H HN 0.290 nan 8.280 nan 0.000 0.497 15 Q N -0.604 119.290 119.800 0.156 0.000 2.050 15 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 15 Q C 2.275 178.191 176.000 -0.140 0.000 0.980 15 Q CA 1.316 57.124 55.803 0.007 0.000 0.840 15 Q CB -0.250 28.476 28.738 -0.020 0.000 0.898 15 Q HN 0.309 nan 8.270 nan 0.000 0.424 16 F N -0.281 119.405 119.950 -0.441 0.000 2.046 16 F HA -0.248 4.280 4.527 0.001 0.000 0.297 16 F C 1.563 176.990 175.800 -0.622 0.000 1.123 16 F CA 1.738 59.347 58.000 -0.653 0.000 1.199 16 F CB -0.454 37.933 39.000 -1.021 0.000 0.972 16 F HN 0.096 nan 8.300 nan 0.000 0.474 17 W N 0.370 121.379 121.300 -0.485 0.000 2.388 17 W HA -0.068 4.593 4.660 0.001 0.000 0.294 17 W C 2.235 178.320 176.519 -0.723 0.000 1.212 17 W CA 0.799 57.656 57.345 -0.815 0.000 1.271 17 W CB -0.418 28.239 29.460 -1.338 0.000 1.126 17 W HN 0.027 nan 8.180 nan 0.000 0.535 18 L N 0.194 121.305 121.223 -0.187 0.000 2.156 18 L HA -0.123 4.217 4.340 0.001 0.000 0.208 18 L C 2.416 179.194 176.870 -0.154 0.000 1.095 18 L CA 1.115 55.928 54.840 -0.044 0.000 0.770 18 L CB -0.747 41.449 42.059 0.230 0.000 0.914 18 L HN -0.074 nan 8.230 nan 0.000 0.439 19 K N 0.254 120.513 120.400 -0.235 0.000 2.057 19 K HA -0.142 4.179 4.320 0.001 0.000 0.207 19 K C 2.079 178.462 176.600 -0.363 0.000 1.049 19 K CA 1.176 57.306 56.287 -0.262 0.000 0.931 19 K CB 0.018 32.359 32.500 -0.265 0.000 0.714 19 K HN 0.037 nan 8.250 nan 0.000 0.440 20 V N 1.717 121.297 119.914 -0.558 0.000 2.332 20 V HA -0.270 3.851 4.120 0.001 0.000 0.248 20 V C 2.245 177.934 176.094 -0.675 0.000 1.055 20 V CA 1.657 63.617 62.300 -0.567 0.000 1.038 20 V CB -0.300 31.044 31.823 -0.799 0.000 0.651 20 V HN 0.350 nan 8.190 nan 0.000 0.450 21 L N -0.724 120.117 121.223 -0.636 0.000 2.156 21 L HA -0.126 4.215 4.340 0.001 0.000 0.208 21 L C 2.585 179.096 176.870 -0.599 0.000 1.095 21 L CA 1.660 56.032 54.840 -0.780 0.000 0.770 21 L CB -0.915 40.421 42.059 -1.206 0.000 0.914 21 L HN 0.367 nan 8.230 nan 0.000 0.439 22 T N -0.792 113.541 114.554 -0.370 0.000 2.708 22 T HA -0.183 4.168 4.350 0.001 0.000 0.266 22 T C 1.407 175.950 174.700 -0.262 0.000 1.037 22 T CA 1.520 63.537 62.100 -0.140 0.000 1.146 22 T CB -0.239 68.594 68.868 -0.059 0.000 0.865 22 T HN 0.300 nan 8.240 nan 0.000 0.435 23 D N 0.627 120.770 120.400 -0.429 0.000 2.092 23 D HA -0.101 4.539 4.640 0.001 0.000 0.193 23 D C 1.983 177.691 176.300 -0.987 0.000 0.994 23 D CA 1.295 54.787 54.000 -0.846 0.000 0.828 23 D CB -0.580 39.779 40.800 -0.736 0.000 0.963 23 D HN 0.607 nan 8.370 nan 0.000 0.450 24 H N 0.243 118.989 119.070 -0.539 0.000 2.319 24 H HA -0.095 4.462 4.556 0.001 0.000 0.299 24 H C 2.086 177.380 175.328 -0.057 0.000 1.092 24 H CA 0.980 56.894 56.048 -0.223 0.000 1.302 24 H CB 0.075 29.765 29.762 -0.119 0.000 1.373 24 H HN 0.124 nan 8.280 nan 0.000 0.497 25 A N 0.835 123.708 122.820 0.088 0.000 1.902 25 A HA -0.269 4.051 4.320 0.001 0.000 0.217 25 A C 2.271 179.965 177.584 0.184 0.000 1.181 25 A CA 1.891 54.062 52.037 0.224 0.000 0.623 25 A CB -0.519 18.665 19.000 0.307 0.000 0.818 25 A HN 0.344 nan 8.150 nan 0.000 0.443 26 Q N -1.131 118.680 119.800 0.017 0.000 2.079 26 Q HA -0.114 4.227 4.340 0.001 0.000 0.200 26 Q C 1.590 177.712 176.000 0.203 0.000 0.974 26 Q CA 1.778 57.602 55.803 0.035 0.000 0.840 26 Q CB -0.454 28.224 28.738 -0.100 0.000 0.898 26 Q HN 0.569 nan 8.270 nan 0.000 0.430 27 F N -0.097 119.986 119.950 0.220 0.000 2.146 27 F HA -0.087 4.441 4.527 0.001 0.000 0.298 27 F C 1.956 177.999 175.800 0.404 0.000 1.096 27 F CA 0.722 58.922 58.000 0.332 0.000 1.275 27 F CB -0.940 38.300 39.000 0.399 0.000 1.008 27 F HN 0.080 nan 8.300 nan 0.000 0.480 28 L N -0.805 120.776 121.223 0.597 0.000 2.046 28 L HA -0.223 4.117 4.340 0.001 0.000 0.208 28 L C 2.493 179.544 176.870 0.301 0.000 1.077 28 L CA 0.679 55.791 54.840 0.453 0.000 0.747 28 L CB -0.805 41.504 42.059 0.417 0.000 0.896 28 L HN 0.139 nan 8.230 nan 0.000 0.432 29 L N 0.105 121.505 121.223 0.294 0.000 1.990 29 L HA -0.275 4.066 4.340 0.001 0.000 0.213 29 L C 2.054 179.019 176.870 0.158 0.000 1.072 29 L CA 2.024 56.996 54.840 0.221 0.000 0.755 29 L CB -0.819 41.352 42.059 0.188 0.000 0.889 29 L HN 0.242 nan 8.230 nan 0.000 0.432 30 D N -0.439 120.056 120.400 0.158 0.000 2.264 30 D HA -0.069 4.572 4.640 0.001 0.000 0.208 30 D C 2.014 178.329 176.300 0.025 0.000 0.966 30 D CA 1.260 55.319 54.000 0.099 0.000 0.864 30 D CB 0.009 40.885 40.800 0.127 0.000 0.933 30 D HN 0.547 nan 8.370 nan 0.000 0.499 31 A N 0.104 122.899 122.820 -0.042 0.000 2.132 31 A HA 0.105 4.425 4.320 0.001 0.000 0.213 31 A C 1.175 178.742 177.584 -0.028 0.000 1.154 31 A CA -0.077 51.841 52.037 -0.199 0.000 0.753 31 A CB -0.150 18.374 19.000 -0.794 0.000 0.826 31 A HN 0.124 nan 8.150 nan 0.000 0.469 32 L N 0.826 122.061 121.223 0.021 0.000 2.416 32 L HA 0.349 4.690 4.340 0.001 0.000 0.272 32 L C 0.921 177.827 176.870 0.059 0.000 1.161 32 L CA -0.483 54.372 54.840 0.024 0.000 0.845 32 L CB 0.795 42.903 42.059 0.080 0.000 1.119 32 L HN 0.291 nan 8.230 nan 0.000 0.464 33 A N 5.110 127.944 122.820 0.022 0.000 2.511 33 A HA 0.204 4.524 4.320 0.001 0.000 0.242 33 A C -1.422 176.196 177.584 0.056 0.000 1.069 33 A CA -0.943 51.137 52.037 0.071 0.000 0.763 33 A CB -0.171 18.848 19.000 0.032 0.000 1.001 33 A HN 0.664 nan 8.150 nan 0.000 0.498 34 P HA -0.256 nan 4.420 nan 0.000 0.217 34 P C 1.108 178.431 177.300 0.038 0.000 1.148 34 P CA 2.093 65.220 63.100 0.045 0.000 0.834 34 P CB -0.001 31.721 31.700 0.036 0.000 0.783 35 K N -0.658 119.762 120.400 0.033 0.000 2.442 35 K HA -0.079 4.241 4.320 0.001 0.000 0.198 35 K C 0.651 177.269 176.600 0.030 0.000 1.042 35 K CA 0.992 57.295 56.287 0.027 0.000 0.958 35 K CB -0.389 32.123 32.500 0.020 0.000 0.766 35 K HN 0.027 nan 8.250 nan 0.000 0.474 36 E N 1.867 122.090 120.200 0.038 0.000 2.392 36 E HA 0.045 4.396 4.350 0.001 0.000 0.307 36 E C 0.230 176.867 176.600 0.062 0.000 1.505 36 E CA -0.060 56.368 56.400 0.047 0.000 1.716 36 E CB 0.611 30.341 29.700 0.050 0.000 1.450 36 E HN 0.221 nan 8.360 nan 0.000 0.484 37 K N 0.612 121.041 120.400 0.048 0.000 2.044 37 K HA -0.182 4.138 4.320 0.001 0.000 0.210 37 K C 1.489 178.122 176.600 0.055 0.000 1.049 37 K CA 1.106 57.420 56.287 0.046 0.000 0.927 37 K CB 0.154 32.672 32.500 0.031 0.000 0.713 37 K HN 0.199 nan 8.250 nan 0.000 0.443 38 E N 1.084 121.318 120.200 0.057 0.000 2.072 38 E HA -0.136 4.215 4.350 0.001 0.000 0.191 38 E C 1.698 178.361 176.600 0.104 0.000 0.985 38 E CA 0.971 57.407 56.400 0.059 0.000 0.801 38 E CB -0.221 29.510 29.700 0.052 0.000 0.750 38 E HN 0.304 nan 8.360 nan 0.000 0.452 39 D N 0.314 120.815 120.400 0.168 0.000 2.224 39 D HA -0.044 4.597 4.640 0.001 0.000 0.205 39 D C 2.109 178.577 176.300 0.279 0.000 0.965 39 D CA 0.346 54.538 54.000 0.321 0.000 0.852 39 D CB -0.044 40.965 40.800 0.349 0.000 0.947 39 D HN 0.203 nan 8.370 nan 0.000 0.494 40 I N 1.202 121.876 120.570 0.174 0.000 2.226 40 I HA -0.232 3.938 4.170 0.001 0.000 0.245 40 I C 2.532 178.709 176.117 0.099 0.000 1.100 40 I CA 0.964 62.351 61.300 0.144 0.000 1.374 40 I CB -0.125 37.935 38.000 0.101 0.000 1.057 40 I HN -0.078 nan 8.210 nan 0.000 0.413 41 K N 1.920 122.355 120.400 0.058 0.000 2.057 41 K HA -0.194 4.127 4.320 0.001 0.000 0.206 41 K C 1.916 178.495 176.600 -0.035 0.000 1.050 41 K CA 1.584 57.878 56.287 0.012 0.000 0.935 41 K CB -0.108 32.386 32.500 -0.009 0.000 0.715 41 K HN 0.281 nan 8.250 nan 0.000 0.439 42 K N 0.354 120.708 120.400 -0.077 0.000 2.032 42 K HA -0.105 4.216 4.320 0.001 0.000 0.209 42 K C 2.309 178.781 176.600 -0.213 0.000 1.048 42 K CA 1.432 57.559 56.287 -0.267 0.000 0.927 42 K CB -0.230 32.029 32.500 -0.400 0.000 0.712 42 K HN 0.243 nan 8.250 nan 0.000 0.441 43 A N 1.118 123.923 122.820 -0.025 0.000 1.902 43 A HA -0.145 4.176 4.320 0.001 0.000 0.217 43 A C 2.251 179.945 177.584 0.184 0.000 1.181 43 A CA 1.987 54.157 52.037 0.222 0.000 0.623 43 A CB -0.938 18.290 19.000 0.379 0.000 0.818 43 A HN 0.266 nan 8.150 nan 0.000 0.443 44 T N -1.342 113.276 114.554 0.107 0.000 2.708 44 T HA -0.204 4.146 4.350 0.001 0.000 0.266 44 T C 1.772 176.487 174.700 0.025 0.000 1.037 44 T CA 1.683 63.825 62.100 0.071 0.000 1.146 44 T CB -0.518 68.381 68.868 0.052 0.000 0.865 44 T HN 0.602 nan 8.240 nan 0.000 0.435 45 Y N 1.330 121.531 120.300 -0.164 0.000 2.114 45 Y HA -0.243 4.307 4.550 0.001 0.000 0.282 45 Y C 1.857 177.573 175.900 -0.306 0.000 1.165 45 Y CA 1.358 59.280 58.100 -0.298 0.000 1.148 45 Y CB -0.661 37.512 38.460 -0.479 0.000 0.972 45 Y HN 0.155 nan 8.280 nan 0.000 0.504 46 F N -0.798 119.108 119.950 -0.073 0.000 2.171 46 F HA -0.202 4.325 4.527 0.001 0.000 0.300 46 F C 2.452 178.265 175.800 0.021 0.000 1.090 46 F CA 1.419 59.382 58.000 -0.061 0.000 1.293 46 F CB -1.184 37.936 39.000 0.201 0.000 1.013 46 F HN -0.061 nan 8.300 nan 0.000 0.486 47 V N 0.535 120.559 119.914 0.182 0.000 2.261 47 V HA -0.267 3.854 4.120 0.001 0.000 0.246 47 V C 2.320 178.428 176.094 0.023 0.000 1.047 47 V CA 2.162 64.536 62.300 0.123 0.000 1.015 47 V CB -0.612 31.261 31.823 0.084 0.000 0.642 47 V HN 0.328 nan 8.190 nan 0.000 0.446 48 E N -0.161 119.995 120.200 -0.072 0.000 2.058 48 E HA -0.223 4.128 4.350 0.001 0.000 0.194 48 E C 2.183 178.667 176.600 -0.193 0.000 0.997 48 E CA 1.969 58.298 56.400 -0.119 0.000 0.801 48 E CB -0.803 28.811 29.700 -0.145 0.000 0.746 48 E HN 0.572 nan 8.360 nan 0.000 0.450 49 T N 1.164 115.481 114.554 -0.395 0.000 2.684 49 T HA -0.138 4.212 4.350 0.001 0.000 0.267 49 T C 1.662 176.135 174.700 -0.378 0.000 1.036 49 T CA 1.471 63.253 62.100 -0.529 0.000 1.148 49 T CB -0.351 67.958 68.868 -0.932 0.000 0.863 49 T HN 0.088 nan 8.240 nan 0.000 0.436 50 F N 1.241 121.160 119.950 -0.052 0.000 2.293 50 F HA 0.040 4.567 4.527 0.001 0.000 0.297 50 F C 2.802 178.602 175.800 -0.000 0.000 1.089 50 F CA 0.594 58.596 58.000 0.004 0.000 1.377 50 F CB -1.199 37.814 39.000 0.021 0.000 1.051 50 F HN 0.056 nan 8.300 nan 0.000 0.511 51 T N 0.074 114.698 114.554 0.118 0.000 2.665 51 T HA -0.232 4.119 4.350 0.001 0.000 0.268 51 T C 1.696 176.423 174.700 0.045 0.000 1.035 51 T CA 2.014 64.150 62.100 0.060 0.000 1.151 51 T CB -0.596 68.285 68.868 0.022 0.000 0.862 51 T HN 0.354 nan 8.240 nan 0.000 0.438 52 N N 0.533 119.239 118.700 0.009 0.000 2.080 52 N HA -0.039 4.702 4.740 0.001 0.000 0.189 52 N C 1.642 177.199 175.510 0.078 0.000 1.036 52 N CA 0.603 53.661 53.050 0.013 0.000 0.846 52 N CB -0.228 38.238 38.487 -0.035 0.000 1.015 52 N HN 0.068 nan 8.380 nan 0.000 0.423 53 L N 1.027 122.307 121.223 0.095 0.000 2.051 53 L HA -0.160 4.181 4.340 0.001 0.000 0.214 53 L C 2.110 179.201 176.870 0.368 0.000 1.076 53 L CA 1.344 56.345 54.840 0.268 0.000 0.758 53 L CB -1.052 41.099 42.059 0.154 0.000 0.890 53 L HN 0.297 nan 8.230 nan 0.000 0.433 54 L N -0.690 120.669 121.223 0.227 0.000 2.109 54 L HA -0.115 4.226 4.340 0.001 0.000 0.207 54 L C 2.161 179.067 176.870 0.060 0.000 1.086 54 L CA 1.486 56.416 54.840 0.151 0.000 0.760 54 L CB -0.775 41.345 42.059 0.103 0.000 0.910 54 L HN 0.272 nan 8.230 nan 0.000 0.437 55 N N 0.864 119.595 118.700 0.051 0.000 2.166 55 N HA -0.182 4.558 4.740 0.001 0.000 0.186 55 N C 1.386 176.891 175.510 -0.008 0.000 1.019 55 N CA 1.679 54.738 53.050 0.016 0.000 0.856 55 N CB -0.194 38.303 38.487 0.017 0.000 0.993 55 N HN 0.618 nan 8.380 nan 0.000 0.426 56 K N -0.075 120.327 120.400 0.002 0.000 2.410 56 K HA 0.223 4.543 4.320 0.001 0.000 0.200 56 K C 1.365 177.838 176.600 -0.212 0.000 1.023 56 K CA -0.006 56.257 56.287 -0.040 0.000 1.149 56 K CB 0.285 32.808 32.500 0.038 0.000 0.859 56 K HN -0.162 nan 8.250 nan 0.000 0.514 57 V N 1.357 121.076 119.914 -0.325 0.000 2.427 57 V HA -0.161 3.960 4.120 0.001 0.000 0.248 57 V C 1.987 177.839 176.094 -0.405 0.000 1.051 57 V CA 1.571 63.453 62.300 -0.698 0.000 1.048 57 V CB -0.235 31.295 31.823 -0.489 0.000 0.666 57 V HN 0.422 nan 8.190 nan 0.000 0.456 58 R N 0.383 120.761 120.500 -0.203 0.000 2.189 58 R HA 0.031 4.371 4.340 0.001 0.000 0.223 58 R C 1.261 177.501 176.300 -0.101 0.000 1.092 58 R CA 1.485 57.514 56.100 -0.119 0.000 0.989 58 R CB -0.245 30.016 30.300 -0.064 0.000 0.876 58 R HN 0.676 nan 8.270 nan 0.000 0.457 59 N N 0.173 118.806 118.700 -0.113 0.000 2.380 59 N HA 0.081 4.822 4.740 0.001 0.000 0.255 59 N C -0.874 174.606 175.510 -0.049 0.000 1.158 59 N CA -0.281 52.732 53.050 -0.062 0.000 0.878 59 N CB 1.170 39.632 38.487 -0.040 0.000 1.138 59 N HN -0.051 nan 8.380 nan 0.000 0.509 60 V N -2.811 117.061 119.914 -0.070 0.000 3.202 60 V HA 0.428 4.549 4.120 0.001 0.000 0.306 60 V C -0.879 175.227 176.094 0.020 0.000 1.283 60 V CA -1.356 60.933 62.300 -0.018 0.000 1.065 60 V CB 1.648 33.466 31.823 -0.008 0.000 1.079 60 V HN -0.043 nan 8.190 nan 0.000 0.448 61 N N 0.582 119.327 118.700 0.075 0.000 2.405 61 N HA 0.332 5.073 4.740 0.001 0.000 0.260 61 N C 0.662 176.279 175.510 0.178 0.000 1.152 61 N CA -0.069 53.047 53.050 0.110 0.000 0.948 61 N CB 0.530 39.077 38.487 0.099 0.000 1.111 61 N HN 0.777 nan 8.380 nan 0.000 0.485 62 L N 3.075 124.424 121.223 0.210 0.000 2.083 62 L HA -0.170 4.170 4.340 0.001 0.000 0.209 62 L C 2.143 179.258 176.870 0.408 0.000 1.083 62 L CA 1.153 56.183 54.840 0.317 0.000 0.752 62 L CB -0.253 42.014 42.059 0.345 0.000 0.899 62 L HN 0.690 nan 8.230 nan 0.000 0.433 63 M N -0.858 118.945 119.600 0.339 0.000 2.117 63 M HA -0.198 4.282 4.480 0.001 0.000 0.262 63 M C 2.497 178.921 176.300 0.207 0.000 1.065 63 M CA 1.911 57.373 55.300 0.269 0.000 1.114 63 M CB -0.408 32.266 32.600 0.124 0.000 1.361 63 M HN 0.342 nan 8.290 nan 0.000 0.408 64 A N -0.157 122.768 122.820 0.175 0.000 1.898 64 A HA -0.184 4.136 4.320 0.001 0.000 0.216 64 A C 1.959 179.628 177.584 0.142 0.000 1.181 64 A CA 1.193 53.308 52.037 0.130 0.000 0.620 64 A CB -1.007 18.058 19.000 0.108 0.000 0.819 64 A HN 0.513 nan 8.150 nan 0.000 0.442 65 F N 1.639 121.613 119.950 0.041 0.000 2.120 65 F HA -0.214 4.313 4.527 0.001 0.000 0.300 65 F C 2.504 178.296 175.800 -0.013 0.000 1.095 65 F CA 1.929 59.919 58.000 -0.016 0.000 1.249 65 F CB -0.384 38.574 39.000 -0.069 0.000 0.995 65 F HN 0.205 nan 8.300 nan 0.000 0.480 66 S N 0.236 116.042 115.700 0.178 0.000 2.387 66 S HA -0.257 4.213 4.470 0.001 0.000 0.230 66 S C 1.871 176.482 174.600 0.019 0.000 1.035 66 S CA 1.762 60.082 58.200 0.199 0.000 1.014 66 S CB -0.376 63.043 63.200 0.365 0.000 0.836 66 S HN 0.458 nan 8.310 nan 0.000 0.466 67 K N 0.701 121.101 120.400 -0.000 0.000 2.155 67 K HA -0.023 4.297 4.320 0.001 0.000 0.203 67 K C 2.263 178.806 176.600 -0.095 0.000 1.052 67 K CA 0.830 57.097 56.287 -0.034 0.000 0.948 67 K CB -0.068 32.429 32.500 -0.005 0.000 0.728 67 K HN 0.425 nan 8.250 nan 0.000 0.448 68 E N 1.125 121.223 120.200 -0.170 0.000 2.017 68 E HA -0.200 4.150 4.350 0.001 0.000 0.193 68 E C 2.040 178.489 176.600 -0.250 0.000 0.997 68 E CA 1.083 57.349 56.400 -0.223 0.000 0.804 68 E CB -0.074 29.448 29.700 -0.297 0.000 0.757 68 E HN 0.268 nan 8.360 nan 0.000 0.448 69 A N 1.416 123.998 122.820 -0.398 0.000 1.915 69 A HA -0.354 3.966 4.320 0.001 0.000 0.220 69 A C 2.096 179.645 177.584 -0.059 0.000 1.198 69 A CA 2.276 54.201 52.037 -0.187 0.000 0.647 69 A CB -0.922 18.007 19.000 -0.118 0.000 0.825 69 A HN 0.550 nan 8.150 nan 0.000 0.456 70 E N -1.076 119.053 120.200 -0.118 0.000 2.077 70 E HA -0.311 4.040 4.350 0.001 0.000 0.193 70 E C 2.197 178.778 176.600 -0.032 0.000 0.989 70 E CA 1.554 57.888 56.400 -0.110 0.000 0.800 70 E CB -0.181 29.456 29.700 -0.105 0.000 0.746 70 E HN 0.634 nan 8.360 nan 0.000 0.452 71 Q N 0.793 120.577 119.800 -0.027 0.000 2.061 71 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 71 Q C 1.865 177.904 176.000 0.066 0.000 0.984 71 Q CA 2.316 58.124 55.803 0.009 0.000 0.846 71 Q CB -0.584 28.148 28.738 -0.010 0.000 0.902 71 Q HN 0.333 nan 8.270 nan 0.000 0.421 72 A N 0.481 123.333 122.820 0.054 0.000 1.877 72 A HA -0.001 4.319 4.320 0.001 0.000 0.216 72 A C 2.365 180.167 177.584 0.362 0.000 1.186 72 A CA 2.021 54.123 52.037 0.108 0.000 0.620 72 A CB -1.375 17.515 19.000 -0.182 0.000 0.822 72 A HN 0.574 nan 8.150 nan 0.000 0.443 73 A N -0.080 122.974 122.820 0.389 0.000 1.892 73 A HA -0.253 4.067 4.320 0.001 0.000 0.218 73 A C 2.120 179.813 177.584 0.181 0.000 1.188 73 A CA 2.112 54.351 52.037 0.336 0.000 0.631 73 A CB -0.531 18.596 19.000 0.211 0.000 0.822 73 A HN 0.562 nan 8.150 nan 0.000 0.447 74 K N -0.662 119.809 120.400 0.119 0.000 2.097 74 K HA -0.141 4.180 4.320 0.001 0.000 0.206 74 K C 2.015 178.691 176.600 0.127 0.000 1.049 74 K CA 1.522 57.859 56.287 0.085 0.000 0.933 74 K CB -0.150 32.380 32.500 0.050 0.000 0.717 74 K HN 0.650 nan 8.250 nan 0.000 0.442 75 E N 0.773 121.095 120.200 0.204 0.000 2.072 75 E HA -0.137 4.214 4.350 0.001 0.000 0.191 75 E C 2.040 178.785 176.600 0.241 0.000 0.985 75 E CA 0.727 57.307 56.400 0.301 0.000 0.801 75 E CB -0.000 29.972 29.700 0.454 0.000 0.750 75 E HN 0.258 nan 8.360 nan 0.000 0.452 76 I N 1.072 121.654 120.570 0.021 0.000 2.394 76 I HA -0.258 3.912 4.170 0.001 0.000 0.251 76 I C 2.657 178.731 176.117 -0.071 0.000 1.136 76 I CA 0.784 61.827 61.300 -0.429 0.000 1.425 76 I CB -0.027 37.712 38.000 -0.436 0.000 1.079 76 I HN 0.042 nan 8.210 nan 0.000 0.425 77 R N 1.068 121.577 120.500 0.014 0.000 2.094 77 R HA -0.237 4.104 4.340 0.001 0.000 0.239 77 R C 2.250 178.573 176.300 0.039 0.000 1.137 77 R CA 2.013 58.122 56.100 0.015 0.000 0.943 77 R CB -0.408 29.902 30.300 0.016 0.000 0.850 77 R HN 0.426 nan 8.270 nan 0.000 0.433 78 A N 0.219 123.090 122.820 0.086 0.000 1.972 78 A HA -0.179 4.142 4.320 0.001 0.000 0.219 78 A C 1.937 179.620 177.584 0.165 0.000 1.169 78 A CA 1.236 53.337 52.037 0.107 0.000 0.635 78 A CB -0.717 18.356 19.000 0.123 0.000 0.810 78 A HN 0.576 nan 8.150 nan 0.000 0.446 79 F N 0.830 120.795 119.950 0.025 0.000 2.113 79 F HA -0.068 4.460 4.527 0.001 0.000 0.297 79 F C 2.005 177.817 175.800 0.020 0.000 1.103 79 F CA 1.884 59.920 58.000 0.060 0.000 1.248 79 F CB -0.412 38.629 39.000 0.068 0.000 0.999 79 F HN 0.128 nan 8.300 nan 0.000 0.475 80 K N 0.416 120.742 120.400 -0.123 0.000 2.044 80 K HA -0.190 4.130 4.320 0.001 0.000 0.210 80 K C 2.144 178.654 176.600 -0.150 0.000 1.049 80 K CA 2.133 58.289 56.287 -0.218 0.000 0.927 80 K CB -0.551 31.871 32.500 -0.130 0.000 0.713 80 K HN 0.345 nan 8.250 nan 0.000 0.443 81 L N 0.726 121.907 121.223 -0.071 0.000 2.093 81 L HA -0.172 4.169 4.340 0.001 0.000 0.208 81 L C 2.241 179.085 176.870 -0.044 0.000 1.085 81 L CA 0.929 55.739 54.840 -0.049 0.000 0.755 81 L CB -0.412 41.634 42.059 -0.021 0.000 0.904 81 L HN 0.245 nan 8.230 nan 0.000 0.435 82 N N 0.590 119.275 118.700 -0.025 0.000 2.166 82 N HA -0.173 4.567 4.740 0.001 0.000 0.186 82 N C 1.781 177.257 175.510 -0.057 0.000 1.019 82 N CA 1.216 54.259 53.050 -0.012 0.000 0.856 82 N CB -0.062 38.458 38.487 0.055 0.000 0.993 82 N HN 0.211 nan 8.380 nan 0.000 0.426 83 I N 0.175 120.658 120.570 -0.146 0.000 2.142 83 I HA -0.273 3.898 4.170 0.001 0.000 0.240 83 I C 1.925 177.985 176.117 -0.095 0.000 1.078 83 I CA 0.989 62.192 61.300 -0.162 0.000 1.343 83 I CB -0.283 37.546 38.000 -0.286 0.000 1.046 83 I HN 0.186 nan 8.210 nan 0.000 0.405 84 I N 0.266 120.782 120.570 -0.089 0.000 2.151 84 I HA -0.387 3.783 4.170 0.001 0.000 0.243 84 I C 2.718 178.809 176.117 -0.043 0.000 1.080 84 I CA 1.632 62.897 61.300 -0.060 0.000 1.339 84 I CB -0.526 37.437 38.000 -0.062 0.000 1.039 84 I HN 0.382 nan 8.210 nan 0.000 0.409 85 Q N 1.464 121.242 119.800 -0.038 0.000 2.061 85 Q HA -0.262 4.078 4.340 0.001 0.000 0.204 85 Q C 2.167 178.154 176.000 -0.021 0.000 0.984 85 Q CA 1.831 57.619 55.803 -0.024 0.000 0.846 85 Q CB 0.023 28.752 28.738 -0.015 0.000 0.902 85 Q HN 0.446 nan 8.270 nan 0.000 0.421 86 K N -0.128 120.258 120.400 -0.024 0.000 2.148 86 K HA -0.155 4.165 4.320 0.001 0.000 0.204 86 K C 2.221 178.806 176.600 -0.025 0.000 1.050 86 K CA 1.265 57.541 56.287 -0.020 0.000 0.942 86 K CB -0.011 32.479 32.500 -0.017 0.000 0.724 86 K HN 0.364 nan 8.250 nan 0.000 0.446 87 Q N 0.748 120.529 119.800 -0.032 0.000 2.050 87 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 87 Q C 2.078 178.064 176.000 -0.024 0.000 0.980 87 Q CA 1.242 57.027 55.803 -0.030 0.000 0.840 87 Q CB -0.131 28.588 28.738 -0.031 0.000 0.898 87 Q HN 0.301 nan 8.270 nan 0.000 0.424 88 L N 0.365 121.575 121.223 -0.022 0.000 2.362 88 L HA -0.149 4.191 4.340 0.001 0.000 0.219 88 L C 1.253 178.115 176.870 -0.014 0.000 1.134 88 L CA 0.898 55.728 54.840 -0.018 0.000 0.807 88 L CB -0.117 41.931 42.059 -0.018 0.000 0.927 88 L HN 0.226 nan 8.230 nan 0.000 0.447 89 E N -0.498 119.694 120.200 -0.014 0.000 2.501 89 E HA 0.151 4.501 4.350 0.001 0.000 0.201 89 E C 1.027 177.620 176.600 -0.011 0.000 1.016 89 E CA 0.318 56.711 56.400 -0.011 0.000 0.920 89 E CB 0.681 30.376 29.700 -0.008 0.000 1.023 89 E HN 0.383 nan 8.360 nan 0.000 0.474 90 G N 2.465 111.256 108.800 -0.015 0.000 2.221 90 G HA2 -0.334 3.626 3.960 0.001 0.000 0.265 90 G HA3 -0.334 3.626 3.960 0.001 0.000 0.265 90 G C 0.481 175.371 174.900 -0.016 0.000 1.041 90 G CA 0.523 45.613 45.100 -0.016 0.000 0.807 90 G HN 0.235 nan 8.290 nan 0.000 0.502 91 K N -0.764 119.626 120.400 -0.017 0.000 2.478 91 K HA 0.570 4.891 4.320 0.001 0.000 0.205 91 K C 0.299 176.890 176.600 -0.015 0.000 1.033 91 K CA -0.095 56.185 56.287 -0.013 0.000 1.091 91 K CB 0.968 33.464 32.500 -0.006 0.000 0.844 91 K HN 0.521 nan 8.250 nan 0.000 0.507 92 I N -0.165 120.388 120.570 -0.028 0.000 2.841 92 I HA 0.200 4.370 4.170 0.001 0.000 0.298 92 I C -1.555 174.523 176.117 -0.066 0.000 1.304 92 I CA -0.485 60.794 61.300 -0.036 0.000 1.019 92 I CB 2.597 40.575 38.000 -0.037 0.000 1.282 92 I HN -0.144 nan 8.210 nan 0.000 0.432 93 T N 7.617 122.121 114.554 -0.084 0.000 2.770 93 T HA 0.582 4.932 4.350 0.001 0.000 0.297 93 T C -0.532 174.020 174.700 -0.247 0.000 0.997 93 T CA -0.193 61.811 62.100 -0.159 0.000 0.949 93 T CB 0.570 69.361 68.868 -0.128 0.000 0.941 93 T HN 0.440 nan 8.240 nan 0.000 0.457 94 I N 1.972 122.338 120.570 -0.340 0.000 2.802 94 I HA 0.336 4.507 4.170 0.001 0.000 0.298 94 I C -0.367 175.438 176.117 -0.520 0.000 1.176 94 I CA -0.890 60.181 61.300 -0.382 0.000 1.025 94 I CB 1.988 39.894 38.000 -0.156 0.000 1.243 94 I HN 0.643 nan 8.210 nan 0.000 0.424 95 H N 6.970 125.899 119.070 -0.234 0.000 2.640 95 H HA 0.307 4.864 4.556 0.001 0.000 0.312 95 H C -1.191 173.931 175.328 -0.344 0.000 1.110 95 H CA 0.159 56.047 56.048 -0.267 0.000 1.098 95 H CB -0.473 29.129 29.762 -0.266 0.000 1.485 95 H HN 0.275 nan 8.280 nan 0.000 0.526 96 F N 1.074 121.020 119.950 -0.008 0.000 2.540 96 F HA 0.174 4.701 4.527 0.001 0.000 0.317 96 F C 0.829 176.623 175.800 -0.011 0.000 1.104 96 F CA -1.290 56.698 58.000 -0.020 0.000 0.913 96 F CB 1.762 40.815 39.000 0.089 0.000 1.170 96 F HN -0.050 nan 8.300 nan 0.000 0.450 97 T N -0.159 114.514 114.554 0.198 0.000 2.813 97 T HA 0.154 4.505 4.350 0.001 0.000 0.297 97 T C -2.063 172.689 174.700 0.087 0.000 1.036 97 T CA -1.501 60.658 62.100 0.098 0.000 1.044 97 T CB 1.161 70.062 68.868 0.056 0.000 0.993 97 T HN 0.260 nan 8.240 nan 0.000 0.535 98 P HA -0.063 nan 4.420 nan 0.000 0.216 98 P C 1.648 178.907 177.300 -0.069 0.000 1.150 98 P CA 1.110 64.198 63.100 -0.018 0.000 0.837 98 P CB -0.253 31.430 31.700 -0.029 0.000 0.786 99 T N -1.216 113.280 114.554 -0.097 0.000 2.821 99 T HA -0.133 4.217 4.350 0.001 0.000 0.267 99 T C 1.428 175.884 174.700 -0.408 0.000 1.046 99 T CA 0.891 62.839 62.100 -0.253 0.000 1.139 99 T CB -0.952 67.765 68.868 -0.252 0.000 0.871 99 T HN -0.011 nan 8.240 nan 0.000 0.454 100 F N 1.633 121.380 119.950 -0.338 0.000 2.126 100 F HA -0.039 4.488 4.527 0.001 0.000 0.299 100 F C 1.928 177.558 175.800 -0.282 0.000 1.096 100 F CA 1.014 58.827 58.000 -0.313 0.000 1.255 100 F CB -0.360 38.498 39.000 -0.237 0.000 0.997 100 F HN 0.118 nan 8.300 nan 0.000 0.479 101 I N -0.307 120.187 120.570 -0.127 0.000 2.439 101 I HA -0.268 3.903 4.170 0.001 0.000 0.251 101 I C 2.079 178.071 176.117 -0.209 0.000 1.139 101 I CA 1.316 62.503 61.300 -0.189 0.000 1.438 101 I CB -0.672 37.283 38.000 -0.074 0.000 1.085 101 I HN 0.168 nan 8.210 nan 0.000 0.427 102 N N 0.872 119.461 118.700 -0.186 0.000 2.166 102 N HA -0.213 4.528 4.740 0.001 0.000 0.186 102 N C 1.877 177.328 175.510 -0.098 0.000 1.019 102 N CA 1.654 54.620 53.050 -0.140 0.000 0.856 102 N CB -0.198 38.208 38.487 -0.135 0.000 0.993 102 N HN 0.433 nan 8.380 nan 0.000 0.426 103 H N -0.829 118.081 119.070 -0.266 0.000 2.353 103 H HA -0.033 4.524 4.556 0.001 0.000 0.300 103 H C 2.022 177.150 175.328 -0.333 0.000 1.090 103 H CA 1.266 57.119 56.048 -0.325 0.000 1.327 103 H CB 0.001 29.532 29.762 -0.384 0.000 1.383 103 H HN 0.259 nan 8.280 nan 0.000 0.508 104 M N 0.221 119.635 119.600 -0.309 0.000 2.106 104 M HA -0.206 4.275 4.480 0.001 0.000 0.259 104 M C 2.434 178.647 176.300 -0.146 0.000 1.068 104 M CA 1.242 56.322 55.300 -0.367 0.000 1.100 104 M CB -0.196 32.035 32.600 -0.616 0.000 1.351 104 M HN 0.117 nan 8.290 nan 0.000 0.404 105 V N 1.036 120.866 119.914 -0.141 0.000 2.287 105 V HA -0.287 3.833 4.120 0.001 0.000 0.248 105 V C 1.971 178.004 176.094 -0.101 0.000 1.053 105 V CA 1.908 64.150 62.300 -0.097 0.000 1.027 105 V CB -0.989 30.781 31.823 -0.090 0.000 0.646 105 V HN 0.485 nan 8.190 nan 0.000 0.447 106 N N 0.266 118.888 118.700 -0.131 0.000 2.149 106 N HA -0.195 4.546 4.740 0.001 0.000 0.188 106 N C 1.793 177.181 175.510 -0.203 0.000 1.019 106 N CA 1.623 54.561 53.050 -0.187 0.000 0.857 106 N CB -0.308 38.016 38.487 -0.272 0.000 0.997 106 N HN 0.635 nan 8.380 nan 0.000 0.426 107 E N 0.287 120.400 120.200 -0.145 0.000 2.047 107 E HA -0.086 4.265 4.350 0.001 0.000 0.191 107 E C 1.905 178.427 176.600 -0.129 0.000 0.987 107 E CA 0.735 57.128 56.400 -0.012 0.000 0.799 107 E CB -0.174 29.700 29.700 0.289 0.000 0.752 107 E HN 0.043 nan 8.360 nan 0.000 0.449 108 V N 1.580 121.455 119.914 -0.065 0.000 2.515 108 V HA -0.228 3.893 4.120 0.001 0.000 0.250 108 V C 1.706 177.711 176.094 -0.149 0.000 1.058 108 V CA 1.778 64.014 62.300 -0.108 0.000 1.064 108 V CB -0.243 31.572 31.823 -0.014 0.000 0.675 108 V HN 0.236 nan 8.190 nan 0.000 0.461 109 E N -0.718 119.406 120.200 -0.126 0.000 2.204 109 E HA -0.197 4.154 4.350 0.001 0.000 0.195 109 E C 2.156 178.694 176.600 -0.104 0.000 0.990 109 E CA 1.110 57.448 56.400 -0.103 0.000 0.821 109 E CB -0.018 29.632 29.700 -0.083 0.000 0.750 109 E HN 0.579 nan 8.360 nan 0.000 0.477 110 E N 0.208 120.314 120.200 -0.157 0.000 2.072 110 E HA -0.155 4.195 4.350 0.001 0.000 0.190 110 E C 1.821 178.290 176.600 -0.218 0.000 0.982 110 E CA 0.696 57.071 56.400 -0.042 0.000 0.803 110 E CB -0.382 29.409 29.700 0.151 0.000 0.755 110 E HN 0.296 nan 8.360 nan 0.000 0.453 111 Y N 1.573 121.270 120.300 -1.005 0.000 2.097 111 Y HA -0.187 4.364 4.550 0.001 0.000 0.282 111 Y C 2.256 177.956 175.900 -0.333 0.000 1.152 111 Y CA 1.142 58.639 58.100 -1.004 0.000 1.136 111 Y CB -0.684 37.170 38.460 -1.010 0.000 0.975 111 Y HN -0.050 nan 8.280 nan 0.000 0.498 112 I N -0.152 120.292 120.570 -0.212 0.000 2.208 112 I HA -0.370 3.800 4.170 0.001 0.000 0.245 112 I C 2.644 178.710 176.117 -0.085 0.000 1.097 112 I CA 1.266 62.454 61.300 -0.186 0.000 1.363 112 I CB -0.773 37.157 38.000 -0.116 0.000 1.051 112 I HN 0.261 nan 8.210 nan 0.000 0.413 113 A N 0.698 123.520 122.820 0.003 0.000 1.908 113 A HA -0.206 4.115 4.320 0.001 0.000 0.218 113 A C 2.440 180.178 177.584 0.256 0.000 1.181 113 A CA 2.357 54.470 52.037 0.126 0.000 0.627 113 A CB -1.127 18.003 19.000 0.217 0.000 0.818 113 A HN 0.392 nan 8.150 nan 0.000 0.445 114 V N -2.004 118.081 119.914 0.284 0.000 2.453 114 V HA -0.141 3.980 4.120 0.001 0.000 0.247 114 V C 2.237 178.487 176.094 0.260 0.000 1.048 114 V CA 1.785 64.321 62.300 0.393 0.000 1.049 114 V CB -1.047 31.019 31.823 0.406 0.000 0.672 114 V HN 0.431 nan 8.190 nan 0.000 0.457 115 L N 0.521 121.761 121.223 0.029 0.000 2.263 115 L HA -0.199 4.141 4.340 0.001 0.000 0.216 115 L C 2.816 179.689 176.870 0.005 0.000 1.111 115 L CA 2.239 57.052 54.840 -0.044 0.000 0.773 115 L CB -0.669 41.241 42.059 -0.249 0.000 0.906 115 L HN 0.553 nan 8.230 nan 0.000 0.439 116 E N 0.362 120.532 120.200 -0.050 0.000 2.051 116 E HA -0.224 4.126 4.350 0.001 0.000 0.192 116 E C 2.135 178.618 176.600 -0.195 0.000 0.991 116 E CA 1.497 57.781 56.400 -0.194 0.000 0.799 116 E CB -0.060 29.410 29.700 -0.383 0.000 0.748 116 E HN 0.407 nan 8.360 nan 0.000 0.449 117 F N 0.930 120.936 119.950 0.093 0.000 2.128 117 F HA -0.099 4.429 4.527 0.001 0.000 0.295 117 F C 2.328 178.233 175.800 0.176 0.000 1.100 117 F CA 0.769 58.839 58.000 0.118 0.000 1.260 117 F CB -0.498 38.570 39.000 0.114 0.000 1.009 117 F HN 0.030 nan 8.300 nan 0.000 0.476 118 L N 0.793 122.244 121.223 0.380 0.000 2.043 118 L HA -0.265 4.075 4.340 0.001 0.000 0.212 118 L C 2.505 179.609 176.870 0.389 0.000 1.075 118 L CA 1.973 57.053 54.840 0.401 0.000 0.752 118 L CB -0.880 41.333 42.059 0.256 0.000 0.891 118 L HN 0.277 nan 8.230 nan 0.000 0.432 119 K N 0.329 120.867 120.400 0.230 0.000 2.432 119 K HA -0.135 4.186 4.320 0.001 0.000 0.196 119 K C 1.574 178.243 176.600 0.116 0.000 1.038 119 K CA 0.952 57.340 56.287 0.170 0.000 0.986 119 K CB 0.004 32.559 32.500 0.091 0.000 0.782 119 K HN 0.197 nan 8.250 nan 0.000 0.485 120 K N 0.225 120.693 120.400 0.114 0.000 2.404 120 K HA 0.081 4.402 4.320 0.001 0.000 0.194 120 K C 0.585 177.194 176.600 0.015 0.000 1.023 120 K CA 0.490 56.814 56.287 0.062 0.000 1.094 120 K CB 0.447 32.982 32.500 0.059 0.000 0.841 120 K HN 0.475 nan 8.250 nan 0.000 0.523 121 G N 1.621 110.411 108.800 -0.018 0.000 2.148 121 G HA2 -0.286 3.674 3.960 0.001 0.000 0.254 121 G HA3 -0.286 3.674 3.960 0.001 0.000 0.254 121 G C -0.431 174.367 174.900 -0.170 0.000 0.981 121 G CA 0.128 44.977 45.100 -0.418 0.000 0.670 121 G HN 0.381 nan 8.290 nan 0.000 0.528 122 E N -0.611 119.710 120.200 0.203 0.000 2.242 122 E HA 0.534 4.885 4.350 0.001 0.000 0.275 122 E C 0.349 177.185 176.600 0.394 0.000 1.002 122 E CA -0.934 55.634 56.400 0.281 0.000 0.841 122 E CB 2.139 32.025 29.700 0.309 0.000 1.109 122 E HN 0.078 nan 8.360 nan 0.000 0.394 123 V N 4.315 124.373 119.914 0.239 0.000 2.521 123 V HA 0.093 4.213 4.120 0.001 0.000 0.286 123 V C -2.040 173.985 176.094 -0.116 0.000 1.034 123 V CA -1.398 60.957 62.300 0.091 0.000 1.045 123 V CB 0.163 32.000 31.823 0.023 0.000 0.974 123 V HN 0.593 nan 8.190 nan 0.000 0.480 124 P HA 0.158 nan 4.420 nan 0.000 0.266 124 P C -2.360 174.548 177.300 -0.652 0.000 1.195 124 P CA -0.851 61.878 63.100 -0.618 0.000 0.768 124 P CB -0.212 31.345 31.700 -0.237 0.000 0.838 125 P HA 0.006 nan 4.420 nan 0.000 0.270 125 P C -0.658 176.257 177.300 -0.641 0.000 1.223 125 P CA 0.070 62.795 63.100 -0.624 0.000 0.785 125 P CB 0.442 31.831 31.700 -0.519 0.000 0.923 126 V N 3.337 123.038 119.914 -0.354 0.000 2.389 126 V HA 0.074 4.194 4.120 0.001 0.000 0.264 126 V C 0.565 176.594 176.094 -0.107 0.000 1.049 126 V CA -0.025 62.150 62.300 -0.209 0.000 0.932 126 V CB -1.204 30.562 31.823 -0.094 0.000 1.011 126 V HN 0.302 nan 8.190 nan 0.000 0.475 127 F N 3.157 123.141 119.950 0.057 0.000 2.485 127 F HA 0.209 4.736 4.527 0.001 0.000 0.327 127 F C 1.126 176.935 175.800 0.015 0.000 1.203 127 F CA -0.518 57.394 58.000 -0.146 0.000 1.295 127 F CB -0.049 38.541 39.000 -0.684 0.000 1.191 127 F HN 0.471 nan 8.300 nan 0.000 0.588 128 H N 2.867 122.040 119.070 0.172 0.000 3.001 128 H HA -0.038 4.518 4.556 0.001 0.000 0.334 128 H C 1.309 176.729 175.328 0.153 0.000 1.034 128 H CA 0.604 56.740 56.048 0.145 0.000 1.420 128 H CB 0.784 30.578 29.762 0.053 0.000 1.405 128 H HN 0.822 nan 8.280 nan 0.000 0.593 129 E N 4.813 125.020 120.200 0.010 0.000 2.147 129 E HA -0.217 4.134 4.350 0.001 0.000 0.199 129 E C 1.921 178.667 176.600 0.242 0.000 1.005 129 E CA 1.261 57.763 56.400 0.169 0.000 0.810 129 E CB -0.250 29.455 29.700 0.008 0.000 0.736 129 E HN 0.667 nan 8.360 nan 0.000 0.460 130 L N 0.604 122.146 121.223 0.532 0.000 2.127 130 L HA -0.219 4.121 4.340 0.001 0.000 0.211 130 L C 2.819 179.842 176.870 0.254 0.000 1.089 130 L CA 1.799 56.915 54.840 0.459 0.000 0.757 130 L CB -0.704 41.534 42.059 0.298 0.000 0.899 130 L HN 0.331 nan 8.230 nan 0.000 0.434 131 H N -0.846 118.262 119.070 0.063 0.000 2.319 131 H HA -0.253 4.304 4.556 0.001 0.000 0.299 131 H C 2.102 177.394 175.328 -0.061 0.000 1.092 131 H CA 2.224 58.194 56.048 -0.129 0.000 1.302 131 H CB -0.117 29.422 29.762 -0.372 0.000 1.373 131 H HN 0.239 nan 8.280 nan 0.000 0.497 132 Y N -0.252 120.265 120.300 0.362 0.000 2.200 132 Y HA -0.194 4.356 4.550 0.001 0.000 0.290 132 Y C 2.857 178.881 175.900 0.208 0.000 1.137 132 Y CA 1.415 59.739 58.100 0.373 0.000 1.163 132 Y CB -0.682 38.011 38.460 0.388 0.000 0.988 132 Y HN 0.415 nan 8.280 nan 0.000 0.518 133 H N -0.194 119.151 119.070 0.458 0.000 2.319 133 H HA -0.125 4.432 4.556 0.001 0.000 0.299 133 H C 2.293 177.774 175.328 0.254 0.000 1.092 133 H CA 1.626 57.915 56.048 0.402 0.000 1.302 133 H CB -0.701 29.328 29.762 0.445 0.000 1.373 133 H HN 0.313 nan 8.280 nan 0.000 0.497 134 L N 0.068 121.460 121.223 0.281 0.000 2.265 134 L HA -0.110 4.230 4.340 0.001 0.000 0.215 134 L C 2.376 179.269 176.870 0.039 0.000 1.117 134 L CA 0.354 55.321 54.840 0.212 0.000 0.782 134 L CB -0.069 42.022 42.059 0.052 0.000 0.914 134 L HN 0.063 nan 8.230 nan 0.000 0.441 135 V N -2.433 117.382 119.914 -0.165 0.000 2.575 135 V HA -0.122 3.999 4.120 0.001 0.000 0.242 135 V C 1.571 177.348 176.094 -0.529 0.000 1.045 135 V CA 1.185 63.232 62.300 -0.422 0.000 1.065 135 V CB -0.192 31.265 31.823 -0.610 0.000 0.717 135 V HN 0.473 nan 8.190 nan 0.000 0.467 136 W N -0.760 120.311 121.300 -0.381 0.000 3.114 136 W HA 0.294 4.955 4.660 0.001 0.000 0.279 136 W C 1.974 178.182 176.519 -0.518 0.000 1.277 136 W CA -0.110 56.847 57.345 -0.648 0.000 1.630 136 W CB 0.080 28.692 29.460 -1.412 0.000 1.087 136 W HN 0.111 nan 8.180 nan 0.000 0.637 137 L N 0.066 121.266 121.223 -0.039 0.000 2.072 137 L HA -0.162 4.179 4.340 0.001 0.000 0.205 137 L C 2.629 179.457 176.870 -0.070 0.000 1.079 137 L CA 1.897 56.826 54.840 0.148 0.000 0.752 137 L CB -1.078 41.275 42.059 0.489 0.000 0.906 137 L HN 0.027 nan 8.230 nan 0.000 0.436 138 T N -3.945 110.426 114.554 -0.306 0.000 2.904 138 T HA -0.200 4.151 4.350 0.001 0.000 0.267 138 T C 1.416 175.769 174.700 -0.578 0.000 1.059 138 T CA 1.256 63.085 62.100 -0.452 0.000 1.137 138 T CB -0.360 68.123 68.868 -0.641 0.000 0.879 138 T HN 0.268 nan 8.240 nan 0.000 0.467 139 D N 2.177 122.157 120.400 -0.700 0.000 2.097 139 D HA -0.029 4.611 4.640 0.001 0.000 0.195 139 D C 2.328 178.285 176.300 -0.571 0.000 0.989 139 D CA 1.386 54.942 54.000 -0.741 0.000 0.827 139 D CB -0.535 39.976 40.800 -0.481 0.000 0.966 139 D HN 0.448 nan 8.370 nan 0.000 0.456 140 A N 0.317 122.878 122.820 -0.432 0.000 1.930 140 A HA 0.116 4.437 4.320 0.001 0.000 0.217 140 A C 2.364 179.719 177.584 -0.382 0.000 1.175 140 A CA 1.908 53.627 52.037 -0.530 0.000 0.627 140 A CB -1.017 17.340 19.000 -1.073 0.000 0.815 140 A HN 0.335 nan 8.150 nan 0.000 0.443 141 A N -0.356 122.369 122.820 -0.158 0.000 1.902 141 A HA 0.100 4.421 4.320 0.001 0.000 0.217 141 A C 2.379 180.070 177.584 0.178 0.000 1.181 141 A CA 1.895 54.017 52.037 0.141 0.000 0.623 141 A CB -1.340 17.769 19.000 0.181 0.000 0.818 141 A HN 0.730 nan 8.150 nan 0.000 0.443 142 G N -1.472 107.438 108.800 0.183 0.000 2.432 142 G HA2 -0.203 3.757 3.960 0.001 0.000 0.219 142 G HA3 -0.203 3.757 3.960 0.001 0.000 0.219 142 G C 1.372 176.546 174.900 0.456 0.000 1.135 142 G CA 1.109 46.419 45.100 0.350 0.000 0.767 142 G HN 0.792 nan 8.290 nan 0.000 0.550 143 H N 0.306 119.583 119.070 0.346 0.000 2.299 143 H HA 0.051 4.607 4.556 0.001 0.000 0.302 143 H C 3.033 178.631 175.328 0.451 0.000 1.078 143 H CA 0.623 56.927 56.048 0.427 0.000 1.323 143 H CB 0.123 30.163 29.762 0.464 0.000 1.381 143 H HN 0.415 nan 8.280 nan 0.000 0.498 144 A N 0.822 124.002 122.820 0.601 0.000 1.908 144 A HA -0.164 4.157 4.320 0.001 0.000 0.218 144 A C 2.645 180.443 177.584 0.358 0.000 1.181 144 A CA 1.675 54.021 52.037 0.516 0.000 0.627 144 A CB -1.283 17.916 19.000 0.332 0.000 0.818 144 A HN 0.529 nan 8.150 nan 0.000 0.445 145 G N -0.339 108.631 108.800 0.283 0.000 2.422 145 G HA2 -0.180 3.781 3.960 0.001 0.000 0.218 145 G HA3 -0.180 3.781 3.960 0.001 0.000 0.218 145 G C 1.967 176.968 174.900 0.168 0.000 1.146 145 G CA 1.788 47.008 45.100 0.199 0.000 0.769 145 G HN 0.887 nan 8.290 nan 0.000 0.547 146 S N 0.454 116.271 115.700 0.195 0.000 2.406 146 S HA 0.011 4.481 4.470 0.001 0.000 0.228 146 S C 2.307 176.950 174.600 0.071 0.000 1.020 146 S CA 0.673 58.910 58.200 0.063 0.000 0.965 146 S CB -0.222 62.914 63.200 -0.106 0.000 0.798 146 S HN 0.197 nan 8.310 nan 0.000 0.488 147 I N 2.074 122.745 120.570 0.168 0.000 2.127 147 I HA -0.142 4.029 4.170 0.001 0.000 0.241 147 I C 2.800 179.007 176.117 0.151 0.000 1.075 147 I CA 1.318 62.718 61.300 0.165 0.000 1.334 147 I CB -1.768 36.412 38.000 0.300 0.000 1.040 147 I HN 0.354 nan 8.210 nan 0.000 0.405 148 S N 0.902 116.709 115.700 0.179 0.000 2.368 148 S HA -0.186 4.284 4.470 0.001 0.000 0.226 148 S C 2.024 176.675 174.600 0.084 0.000 1.044 148 S CA 1.835 60.117 58.200 0.136 0.000 1.062 148 S CB -0.697 62.577 63.200 0.124 0.000 0.931 148 S HN 0.661 nan 8.310 nan 0.000 0.440 149 G N -0.130 108.709 108.800 0.064 0.000 2.511 149 G HA2 0.097 4.058 3.960 0.001 0.000 0.217 149 G HA3 0.097 4.058 3.960 0.001 0.000 0.217 149 G C 1.211 176.120 174.900 0.014 0.000 1.133 149 G CA 0.762 45.881 45.100 0.033 0.000 0.792 149 G HN 0.568 nan 8.290 nan 0.000 0.539 150 G N 0.013 108.820 108.800 0.012 0.000 2.683 150 G HA2 0.254 4.214 3.960 0.001 0.000 0.213 150 G HA3 0.254 4.214 3.960 0.001 0.000 0.213 150 G C 0.660 175.561 174.900 0.002 0.000 1.142 150 G CA -0.381 44.713 45.100 -0.010 0.000 0.793 150 G HN 0.352 nan 8.290 nan 0.000 0.534 151 L N 1.160 122.400 121.223 0.028 0.000 2.417 151 L HA 0.189 4.529 4.340 0.001 0.000 0.268 151 L C 0.558 177.441 176.870 0.021 0.000 1.158 151 L CA -0.681 54.178 54.840 0.033 0.000 0.819 151 L CB 0.844 42.942 42.059 0.064 0.000 1.112 151 L HN 0.099 nan 8.230 nan 0.000 0.458 152 D N 1.450 121.859 120.400 0.015 0.000 2.419 152 D HA -0.088 4.552 4.640 0.001 0.000 0.236 152 D C 1.042 177.353 176.300 0.017 0.000 1.165 152 D CA -0.210 53.796 54.000 0.010 0.000 0.882 152 D CB 1.094 41.899 40.800 0.008 0.000 1.201 152 D HN 0.470 nan 8.370 nan 0.000 0.443 153 L N 4.517 125.747 121.223 0.013 0.000 2.137 153 L HA -0.245 4.095 4.340 0.001 0.000 0.213 153 L C 2.010 178.890 176.870 0.018 0.000 1.085 153 L CA 1.948 56.797 54.840 0.014 0.000 0.760 153 L CB -0.324 41.740 42.059 0.009 0.000 0.893 153 L HN 0.506 nan 8.230 nan 0.000 0.434 154 V N -4.059 115.865 119.914 0.017 0.000 3.541 154 V HA 0.130 4.250 4.120 0.001 0.000 0.267 154 V C 1.103 177.213 176.094 0.026 0.000 1.213 154 V CA 0.284 62.595 62.300 0.019 0.000 1.149 154 V CB -0.762 31.069 31.823 0.015 0.000 0.822 154 V HN 0.333 nan 8.190 nan 0.000 0.462 155 E N 1.817 122.036 120.200 0.032 0.000 2.676 155 E HA 0.114 4.465 4.350 0.001 0.000 0.318 155 E C 0.925 177.558 176.600 0.054 0.000 1.514 155 E CA -0.166 56.261 56.400 0.046 0.000 1.667 155 E CB 0.252 29.983 29.700 0.052 0.000 1.336 155 E HN 0.588 nan 8.360 nan 0.000 0.492 156 K N 0.385 120.810 120.400 0.042 0.000 2.057 156 K HA -0.163 4.157 4.320 0.001 0.000 0.207 156 K C 1.970 178.597 176.600 0.046 0.000 1.049 156 K CA 0.826 57.135 56.287 0.038 0.000 0.931 156 K CB -0.004 32.511 32.500 0.025 0.000 0.714 156 K HN 0.064 nan 8.250 nan 0.000 0.440 157 R N 1.375 121.906 120.500 0.051 0.000 2.073 157 R HA -0.019 4.321 4.340 0.001 0.000 0.234 157 R C 2.382 178.740 176.300 0.097 0.000 1.134 157 R CA 1.068 57.203 56.100 0.059 0.000 0.952 157 R CB -0.582 29.753 30.300 0.059 0.000 0.850 157 R HN 0.109 nan 8.270 nan 0.000 0.433 158 L N 0.442 121.748 121.223 0.138 0.000 2.083 158 L HA -0.141 4.200 4.340 0.001 0.000 0.209 158 L C 2.586 179.589 176.870 0.221 0.000 1.083 158 L CA 1.530 56.513 54.840 0.239 0.000 0.752 158 L CB -0.495 41.708 42.059 0.238 0.000 0.899 158 L HN 0.227 nan 8.230 nan 0.000 0.433 159 K N 0.545 121.029 120.400 0.140 0.000 2.057 159 K HA -0.219 4.101 4.320 0.001 0.000 0.207 159 K C 1.923 178.561 176.600 0.063 0.000 1.049 159 K CA 1.559 57.913 56.287 0.112 0.000 0.931 159 K CB 0.019 32.565 32.500 0.076 0.000 0.714 159 K HN 0.353 nan 8.250 nan 0.000 0.440 160 E N 0.313 120.531 120.200 0.029 0.000 2.085 160 E HA -0.237 4.113 4.350 0.001 0.000 0.194 160 E C 1.980 178.526 176.600 -0.090 0.000 0.994 160 E CA 1.401 57.785 56.400 -0.026 0.000 0.801 160 E CB 0.029 29.712 29.700 -0.028 0.000 0.743 160 E HN 0.125 nan 8.360 nan 0.000 0.453 161 K N 0.726 121.073 120.400 -0.089 0.000 2.062 161 K HA -0.097 4.224 4.320 0.001 0.000 0.205 161 K C 2.095 178.530 176.600 -0.276 0.000 1.051 161 K CA 1.688 57.821 56.287 -0.258 0.000 0.941 161 K CB -0.139 32.218 32.500 -0.237 0.000 0.719 161 K HN 0.089 nan 8.250 nan 0.000 0.440 162 S N 0.162 115.849 115.700 -0.023 0.000 2.428 162 S HA -0.084 4.387 4.470 0.001 0.000 0.230 162 S C 1.614 176.285 174.600 0.118 0.000 1.014 162 S CA 0.806 59.123 58.200 0.194 0.000 0.957 162 S CB -0.344 63.113 63.200 0.428 0.000 0.784 162 S HN 0.415 nan 8.310 nan 0.000 0.499 163 E N 1.462 121.675 120.200 0.022 0.000 2.153 163 E HA -0.193 4.157 4.350 0.001 0.000 0.194 163 E C 2.049 178.559 176.600 -0.150 0.000 0.988 163 E CA 1.292 57.676 56.400 -0.028 0.000 0.811 163 E CB -0.186 29.496 29.700 -0.030 0.000 0.746 163 E HN 0.771 nan 8.360 nan 0.000 0.466 164 E N 0.370 120.397 120.200 -0.288 0.000 2.047 164 E HA -0.173 4.177 4.350 0.001 0.000 0.191 164 E C 1.670 177.818 176.600 -0.753 0.000 0.987 164 E CA 0.875 56.935 56.400 -0.567 0.000 0.799 164 E CB -0.059 29.248 29.700 -0.655 0.000 0.752 164 E HN 0.119 nan 8.360 nan 0.000 0.449 165 F N 1.018 120.694 119.950 -0.457 0.000 2.095 165 F HA -0.211 4.316 4.527 0.001 0.000 0.298 165 F C 2.569 178.184 175.800 -0.309 0.000 1.104 165 F CA 1.683 59.405 58.000 -0.465 0.000 1.232 165 F CB -1.017 37.795 39.000 -0.313 0.000 0.987 165 F HN 0.068 nan 8.300 nan 0.000 0.475 166 T N -0.158 114.448 114.554 0.086 0.000 2.652 166 T HA -0.284 4.066 4.350 0.001 0.000 0.267 166 T C 2.036 176.771 174.700 0.059 0.000 1.039 166 T CA 1.773 63.956 62.100 0.138 0.000 1.153 166 T CB -0.352 68.584 68.868 0.114 0.000 0.863 166 T HN 0.179 nan 8.240 nan 0.000 0.428 167 K N 0.307 120.666 120.400 -0.068 0.000 2.020 167 K HA -0.213 4.107 4.320 0.001 0.000 0.212 167 K C 2.180 178.744 176.600 -0.060 0.000 1.050 167 K CA 1.838 58.077 56.287 -0.079 0.000 0.929 167 K CB -0.300 32.107 32.500 -0.155 0.000 0.714 167 K HN 0.605 nan 8.250 nan 0.000 0.443 168 H N -1.377 117.517 119.070 -0.293 0.000 2.319 168 H HA -0.155 4.401 4.556 0.001 0.000 0.299 168 H C 2.103 177.147 175.328 -0.473 0.000 1.092 168 H CA 1.584 57.314 56.048 -0.531 0.000 1.302 168 H CB -0.098 29.272 29.762 -0.654 0.000 1.373 168 H HN 0.195 nan 8.280 nan 0.000 0.497 169 F N 1.183 121.204 119.950 0.119 0.000 2.186 169 F HA -0.102 4.426 4.527 0.001 0.000 0.299 169 F C 2.364 178.310 175.800 0.242 0.000 1.090 169 F CA 0.950 59.098 58.000 0.246 0.000 1.307 169 F CB -0.495 38.606 39.000 0.168 0.000 1.019 169 F HN 0.157 nan 8.300 nan 0.000 0.489 170 E N -0.033 120.357 120.200 0.317 0.000 2.058 170 E HA -0.279 4.072 4.350 0.001 0.000 0.194 170 E C 2.157 178.910 176.600 0.255 0.000 0.997 170 E CA 1.644 58.196 56.400 0.254 0.000 0.801 170 E CB -0.331 29.462 29.700 0.155 0.000 0.746 170 E HN 0.540 nan 8.360 nan 0.000 0.450 171 Q N -0.414 119.463 119.800 0.128 0.000 2.079 171 Q HA -0.136 4.205 4.340 0.001 0.000 0.200 171 Q C 2.003 178.105 176.000 0.170 0.000 0.974 171 Q CA 1.002 56.844 55.803 0.064 0.000 0.840 171 Q CB -0.085 28.600 28.738 -0.088 0.000 0.898 171 Q HN 0.223 nan 8.270 nan 0.000 0.430 172 F N -0.569 119.534 119.950 0.255 0.000 2.126 172 F HA -0.236 4.291 4.527 0.001 0.000 0.299 172 F C 2.166 178.195 175.800 0.381 0.000 1.096 172 F CA 0.900 59.132 58.000 0.387 0.000 1.255 172 F CB -0.978 38.273 39.000 0.419 0.000 0.997 172 F HN 0.150 nan 8.300 nan 0.000 0.479 173 Y N 0.562 121.113 120.300 0.418 0.000 2.181 173 Y HA -0.208 4.342 4.550 0.001 0.000 0.288 173 Y C 2.153 178.134 175.900 0.136 0.000 1.146 173 Y CA 1.468 59.727 58.100 0.266 0.000 1.164 173 Y CB -0.617 37.960 38.460 0.196 0.000 0.982 173 Y HN -0.002 nan 8.280 nan 0.000 0.515 174 L N 0.245 121.523 121.223 0.092 0.000 2.042 174 L HA -0.276 4.064 4.340 0.001 0.000 0.210 174 L C 2.596 179.359 176.870 -0.179 0.000 1.076 174 L CA 2.058 56.856 54.840 -0.069 0.000 0.749 174 L CB -0.651 41.424 42.059 0.027 0.000 0.893 174 L HN 0.159 nan 8.230 nan 0.000 0.432 175 K N 0.355 120.672 120.400 -0.138 0.000 2.026 175 K HA -0.191 4.129 4.320 0.001 0.000 0.208 175 K C 2.201 178.458 176.600 -0.572 0.000 1.048 175 K CA 1.376 57.464 56.287 -0.332 0.000 0.929 175 K CB -0.147 32.170 32.500 -0.306 0.000 0.713 175 K HN 0.255 nan 8.250 nan 0.000 0.439 176 A N 0.615 123.153 122.820 -0.470 0.000 1.908 176 A HA -0.150 4.170 4.320 0.001 0.000 0.218 176 A C 2.244 179.622 177.584 -0.345 0.000 1.181 176 A CA 1.886 53.734 52.037 -0.314 0.000 0.627 176 A CB -0.789 18.252 19.000 0.069 0.000 0.818 176 A HN 0.189 nan 8.150 nan 0.000 0.445 177 V N 0.329 119.974 119.914 -0.448 0.000 2.255 177 V HA -0.251 3.870 4.120 0.001 0.000 0.247 177 V C 2.621 178.512 176.094 -0.339 0.000 1.051 177 V CA 2.235 64.290 62.300 -0.409 0.000 1.018 177 V CB -0.776 30.776 31.823 -0.453 0.000 0.641 177 V HN 0.543 nan 8.190 nan 0.000 0.445 178 E N -0.392 119.581 120.200 -0.379 0.000 2.051 178 E HA -0.220 4.130 4.350 0.001 0.000 0.192 178 E C 2.177 178.272 176.600 -0.842 0.000 0.991 178 E CA 1.489 57.607 56.400 -0.471 0.000 0.799 178 E CB -0.434 29.026 29.700 -0.400 0.000 0.748 178 E HN 0.542 nan 8.360 nan 0.000 0.449 179 M N 0.507 119.596 119.600 -0.850 0.000 2.202 179 M HA -0.141 4.339 4.480 0.001 0.000 0.262 179 M C 2.222 178.344 176.300 -0.298 0.000 1.063 179 M CA 1.429 56.292 55.300 -0.727 0.000 1.097 179 M CB -0.370 32.008 32.600 -0.370 0.000 1.382 179 M HN 0.049 nan 8.290 nan 0.000 0.413 180 T N 0.003 114.405 114.554 -0.253 0.000 2.720 180 T HA -0.119 4.232 4.350 0.001 0.000 0.268 180 T C 1.723 176.349 174.700 -0.123 0.000 1.037 180 T CA 1.591 63.591 62.100 -0.166 0.000 1.144 180 T CB -0.698 68.073 68.868 -0.161 0.000 0.864 180 T HN 0.650 nan 8.240 nan 0.000 0.444 181 G N 0.289 109.005 108.800 -0.141 0.000 2.408 181 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 181 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 181 G C 1.197 176.166 174.900 0.115 0.000 1.150 181 G CA 0.377 45.459 45.100 -0.030 0.000 0.776 181 G HN 0.446 nan 8.290 nan 0.000 0.542 182 Y N 0.932 121.216 120.300 -0.026 0.000 2.241 182 Y HA -0.036 4.514 4.550 0.001 0.000 0.286 182 Y C 2.710 178.624 175.900 0.023 0.000 1.166 182 Y CA -0.145 57.930 58.100 -0.043 0.000 1.203 182 Y CB -1.052 37.342 38.460 -0.110 0.000 0.977 182 Y HN 0.124 nan 8.280 nan 0.000 0.529 183 L N -0.386 120.960 121.223 0.205 0.000 2.349 183 L HA -0.227 4.113 4.340 0.001 0.000 0.220 183 L C 2.333 179.311 176.870 0.180 0.000 1.130 183 L CA 1.049 55.986 54.840 0.161 0.000 0.791 183 L CB -0.502 41.475 42.059 -0.136 0.000 0.918 183 L HN 0.147 nan 8.230 nan 0.000 0.444 184 R N -0.269 120.299 120.500 0.114 0.000 2.241 184 R HA -0.112 4.228 4.340 0.001 0.000 0.224 184 R C 2.189 178.543 176.300 0.091 0.000 1.101 184 R CA 1.595 57.750 56.100 0.091 0.000 0.995 184 R CB -0.358 29.974 30.300 0.054 0.000 0.870 184 R HN 0.496 nan 8.270 nan 0.000 0.463 185 T N -2.444 112.166 114.554 0.093 0.000 3.163 185 T HA -0.002 4.348 4.350 0.001 0.000 0.260 185 T C 0.556 175.297 174.700 0.069 0.000 1.156 185 T CA 0.606 62.738 62.100 0.053 0.000 1.072 185 T CB -0.066 68.810 68.868 0.012 0.000 0.937 185 T HN 0.328 nan 8.240 nan 0.000 0.528 186 E N -1.240 119.041 120.200 0.135 0.000 3.799 186 E HA -0.188 4.163 4.350 0.001 0.000 0.320 186 E C -0.283 176.282 176.600 -0.058 0.000 0.760 186 E CA 0.482 56.898 56.400 0.028 0.000 1.153 186 E CB -1.679 28.007 29.700 -0.023 0.000 1.589 186 E HN 0.487 nan 8.360 nan 0.000 0.448 187 L N 1.246 122.543 121.223 0.123 0.000 2.283 187 L HA 0.173 4.513 4.340 0.001 0.000 0.287 187 L C 0.697 177.868 176.870 0.502 0.000 1.073 187 L CA 0.132 55.100 54.840 0.214 0.000 0.822 187 L CB 0.520 42.687 42.059 0.180 0.000 1.186 187 L HN 0.020 nan 8.230 nan 0.000 0.436 188 H N 2.769 121.998 119.070 0.264 0.000 2.592 188 H HA 0.330 4.886 4.556 0.001 0.000 0.265 188 H C -0.505 174.712 175.328 -0.185 0.000 0.955 188 H CA -0.027 56.101 56.048 0.133 0.000 1.175 188 H CB 0.024 29.866 29.762 0.132 0.000 1.433 188 H HN 0.626 nan 8.280 nan 0.000 0.537 189 H N -0.597 118.678 119.070 0.342 0.000 2.966 189 H HA 0.409 4.965 4.556 0.001 0.000 0.347 189 H C -1.132 174.307 175.328 0.186 0.000 1.048 189 H CA -0.868 55.224 56.048 0.072 0.000 1.295 189 H CB 1.347 31.151 29.762 0.069 0.000 1.744 189 H HN 0.020 nan 8.280 nan 0.000 0.513 190 F N -0.112 119.971 119.950 0.222 0.000 2.713 190 F HA 0.491 5.019 4.527 0.001 0.000 0.311 190 F C -2.543 173.345 175.800 0.146 0.000 1.141 190 F CA -2.693 55.403 58.000 0.159 0.000 0.939 190 F CB 0.463 39.544 39.000 0.135 0.000 1.325 190 F HN 0.191 nan 8.300 nan 0.000 0.453 191 P HA -0.029 nan 4.420 nan 0.000 0.219 191 P C 1.478 178.916 177.300 0.229 0.000 1.150 191 P CA 2.475 65.699 63.100 0.207 0.000 0.814 191 P CB -0.001 31.802 31.700 0.171 0.000 0.787 192 A N -0.356 122.708 122.820 0.406 0.000 1.933 192 A HA -0.181 4.140 4.320 0.001 0.000 0.218 192 A C 2.088 179.843 177.584 0.284 0.000 1.175 192 A CA 1.497 53.760 52.037 0.377 0.000 0.628 192 A CB -1.548 17.744 19.000 0.487 0.000 0.814 192 A HN 0.188 nan 8.150 nan 0.000 0.444 193 L N -0.734 120.523 121.223 0.057 0.000 2.044 193 L HA -0.025 4.315 4.340 0.001 0.000 0.205 193 L C 2.076 178.978 176.870 0.052 0.000 1.075 193 L CA 2.356 57.135 54.840 -0.102 0.000 0.747 193 L CB -0.629 40.987 42.059 -0.739 0.000 0.903 193 L HN 0.140 nan 8.230 nan 0.000 0.435 194 K N 0.287 120.686 120.400 -0.002 0.000 2.032 194 K HA -0.221 4.099 4.320 0.001 0.000 0.209 194 K C 2.162 178.794 176.600 0.054 0.000 1.048 194 K CA 1.687 57.995 56.287 0.034 0.000 0.927 194 K CB -0.454 32.065 32.500 0.032 0.000 0.712 194 K HN 0.214 nan 8.250 nan 0.000 0.441 195 K N 0.163 120.617 120.400 0.090 0.000 2.032 195 K HA -0.132 4.189 4.320 0.001 0.000 0.209 195 K C 1.942 178.603 176.600 0.101 0.000 1.048 195 K CA 1.382 57.724 56.287 0.092 0.000 0.927 195 K CB -0.795 31.778 32.500 0.122 0.000 0.712 195 K HN 0.114 nan 8.250 nan 0.000 0.441 196 F N 1.345 121.285 119.950 -0.017 0.000 2.091 196 F HA -0.209 4.318 4.527 0.001 0.000 0.299 196 F C 1.816 177.514 175.800 -0.170 0.000 1.103 196 F CA 2.321 60.267 58.000 -0.090 0.000 1.228 196 F CB -0.949 38.001 39.000 -0.083 0.000 0.984 196 F HN 0.081 nan 8.300 nan 0.000 0.477 197 T N 0.226 114.646 114.554 -0.223 0.000 2.867 197 T HA -0.144 4.207 4.350 0.001 0.000 0.268 197 T C 1.985 176.538 174.700 -0.244 0.000 1.057 197 T CA 1.339 63.294 62.100 -0.240 0.000 1.136 197 T CB -0.193 68.719 68.868 0.073 0.000 0.874 197 T HN 0.225 nan 8.240 nan 0.000 0.466 198 K N 0.711 121.016 120.400 -0.157 0.000 2.057 198 K HA -0.109 4.211 4.320 0.001 0.000 0.207 198 K C 1.996 178.503 176.600 -0.156 0.000 1.049 198 K CA 1.371 57.583 56.287 -0.125 0.000 0.931 198 K CB -0.041 32.426 32.500 -0.055 0.000 0.714 198 K HN 0.192 nan 8.250 nan 0.000 0.440 199 D N 0.135 120.420 120.400 -0.190 0.000 2.117 199 D HA -0.124 4.517 4.640 0.001 0.000 0.198 199 D C 1.908 178.004 176.300 -0.341 0.000 0.982 199 D CA 0.859 54.766 54.000 -0.155 0.000 0.828 199 D CB -0.216 40.551 40.800 -0.055 0.000 0.967 199 D HN -0.071 nan 8.370 nan 0.000 0.464 200 V N 0.903 120.366 119.914 -0.750 0.000 2.343 200 V HA -0.227 3.893 4.120 0.001 0.000 0.247 200 V C 2.464 178.375 176.094 -0.305 0.000 1.051 200 V CA 1.689 63.523 62.300 -0.776 0.000 1.036 200 V CB -0.547 30.719 31.823 -0.927 0.000 0.654 200 V HN 0.141 nan 8.190 nan 0.000 0.451 201 S N 0.229 115.764 115.700 -0.275 0.000 2.370 201 S HA -0.158 4.313 4.470 0.001 0.000 0.226 201 S C 1.900 176.449 174.600 -0.086 0.000 1.033 201 S CA 1.620 59.704 58.200 -0.193 0.000 1.011 201 S CB -0.413 62.676 63.200 -0.185 0.000 0.852 201 S HN 0.487 nan 8.310 nan 0.000 0.457 202 L N 0.889 122.083 121.223 -0.049 0.000 2.046 202 L HA -0.144 4.196 4.340 0.001 0.000 0.208 202 L C 2.692 179.623 176.870 0.102 0.000 1.077 202 L CA 1.437 56.292 54.840 0.026 0.000 0.747 202 L CB -0.500 41.581 42.059 0.037 0.000 0.896 202 L HN 0.266 nan 8.230 nan 0.000 0.432 203 E N 0.669 120.955 120.200 0.143 0.000 2.047 203 E HA -0.177 4.174 4.350 0.001 0.000 0.191 203 E C 2.240 179.062 176.600 0.370 0.000 0.987 203 E CA 1.037 57.611 56.400 0.289 0.000 0.799 203 E CB -0.187 29.741 29.700 0.380 0.000 0.752 203 E HN 0.329 nan 8.360 nan 0.000 0.449 204 L N 0.293 121.698 121.223 0.303 0.000 2.081 204 L HA -0.228 4.113 4.340 0.001 0.000 0.212 204 L C 2.508 179.448 176.870 0.117 0.000 1.080 204 L CA 1.513 56.510 54.840 0.263 0.000 0.754 204 L CB -0.406 41.661 42.059 0.012 0.000 0.893 204 L HN 0.096 nan 8.230 nan 0.000 0.433 205 K N 0.516 120.932 120.400 0.026 0.000 2.026 205 K HA -0.142 4.178 4.320 0.001 0.000 0.208 205 K C 2.026 178.522 176.600 -0.174 0.000 1.048 205 K CA 1.304 57.526 56.287 -0.109 0.000 0.929 205 K CB -0.200 32.271 32.500 -0.048 0.000 0.713 205 K HN 0.143 nan 8.250 nan 0.000 0.439 206 L N -0.327 120.968 121.223 0.119 0.000 2.083 206 L HA -0.153 4.187 4.340 0.001 0.000 0.209 206 L C 2.241 179.310 176.870 0.331 0.000 1.083 206 L CA 0.964 55.998 54.840 0.323 0.000 0.752 206 L CB -0.422 41.927 42.059 0.484 0.000 0.899 206 L HN 0.202 nan 8.230 nan 0.000 0.433 207 F N 0.446 120.376 119.950 -0.033 0.000 2.187 207 F HA -0.122 4.405 4.527 0.001 0.000 0.295 207 F C 2.609 178.294 175.800 -0.192 0.000 1.091 207 F CA 1.170 58.914 58.000 -0.428 0.000 1.308 207 F CB -0.378 38.432 39.000 -0.316 0.000 1.030 207 F HN -0.080 nan 8.300 nan 0.000 0.487 208 S N -0.138 115.393 115.700 -0.283 0.000 2.365 208 S HA -0.256 4.214 4.470 0.001 0.000 0.225 208 S C 1.889 176.218 174.600 -0.451 0.000 1.039 208 S CA 1.619 59.528 58.200 -0.485 0.000 1.033 208 S CB -0.694 62.290 63.200 -0.360 0.000 0.887 208 S HN 0.505 nan 8.310 nan 0.000 0.447 209 H N -0.077 118.966 119.070 -0.044 0.000 2.321 209 H HA -0.030 4.526 4.556 0.001 0.000 0.300 209 H C 1.981 177.358 175.328 0.080 0.000 1.087 209 H CA 1.276 57.376 56.048 0.087 0.000 1.319 209 H CB -0.906 28.958 29.762 0.170 0.000 1.379 209 H HN 0.446 nan 8.280 nan 0.000 0.501 210 F N 1.561 121.555 119.950 0.073 0.000 2.126 210 F HA -0.162 4.365 4.527 0.001 0.000 0.299 210 F C 2.307 178.045 175.800 -0.104 0.000 1.096 210 F CA 0.958 58.995 58.000 0.061 0.000 1.255 210 F CB -0.652 38.445 39.000 0.163 0.000 0.997 210 F HN -0.020 nan 8.300 nan 0.000 0.479 211 L N -0.724 120.256 121.223 -0.405 0.000 2.083 211 L HA -0.254 4.087 4.340 0.001 0.000 0.209 211 L C 2.419 179.086 176.870 -0.339 0.000 1.083 211 L CA 1.760 56.280 54.840 -0.533 0.000 0.752 211 L CB -1.021 40.632 42.059 -0.676 0.000 0.899 211 L HN 0.225 nan 8.230 nan 0.000 0.433 212 H N -0.701 118.282 119.070 -0.146 0.000 2.423 212 H HA -0.116 4.440 4.556 0.001 0.000 0.297 212 H C 2.136 177.412 175.328 -0.088 0.000 1.075 212 H CA 0.967 56.965 56.048 -0.083 0.000 1.342 212 H CB 0.208 29.964 29.762 -0.010 0.000 1.395 212 H HN 0.385 nan 8.280 nan 0.000 0.530 213 E N 0.341 120.543 120.200 0.003 0.000 2.072 213 E HA -0.123 4.228 4.350 0.001 0.000 0.191 213 E C 2.286 178.802 176.600 -0.141 0.000 0.985 213 E CA 1.056 57.431 56.400 -0.042 0.000 0.801 213 E CB 0.091 29.790 29.700 -0.002 0.000 0.750 213 E HN 0.192 nan 8.360 nan 0.000 0.452 214 V N 1.530 121.258 119.914 -0.311 0.000 2.407 214 V HA -0.272 3.848 4.120 0.001 0.000 0.248 214 V C 2.333 178.336 176.094 -0.151 0.000 1.055 214 V CA 1.932 64.050 62.300 -0.303 0.000 1.049 214 V CB -0.427 31.124 31.823 -0.454 0.000 0.662 214 V HN 0.295 nan 8.190 nan 0.000 0.455 215 E N -0.197 119.937 120.200 -0.110 0.000 2.085 215 E HA -0.243 4.107 4.350 0.001 0.000 0.194 215 E C 2.254 178.837 176.600 -0.028 0.000 0.994 215 E CA 1.345 57.718 56.400 -0.046 0.000 0.801 215 E CB 0.032 29.735 29.700 0.006 0.000 0.743 215 E HN 0.573 nan 8.360 nan 0.000 0.453 216 E N 0.540 120.726 120.200 -0.023 0.000 2.072 216 E HA -0.164 4.186 4.350 0.001 0.000 0.191 216 E C 2.368 178.956 176.600 -0.019 0.000 0.985 216 E CA 0.613 57.004 56.400 -0.015 0.000 0.801 216 E CB -0.300 29.396 29.700 -0.006 0.000 0.750 216 E HN 0.373 nan 8.360 nan 0.000 0.452 217 L N 1.227 122.431 121.223 -0.031 0.000 2.043 217 L HA -0.214 4.126 4.340 0.001 0.000 0.212 217 L C 2.448 179.303 176.870 -0.025 0.000 1.075 217 L CA 1.265 56.088 54.840 -0.028 0.000 0.752 217 L CB -0.428 41.608 42.059 -0.038 0.000 0.891 217 L HN 0.037 nan 8.230 nan 0.000 0.432 218 E N 0.151 120.332 120.200 -0.032 0.000 2.072 218 E HA -0.150 4.200 4.350 0.001 0.000 0.191 218 E C 2.385 178.978 176.600 -0.013 0.000 0.985 218 E CA 1.055 57.440 56.400 -0.024 0.000 0.801 218 E CB -0.249 29.433 29.700 -0.030 0.000 0.750 218 E HN 0.490 nan 8.360 nan 0.000 0.452 219 L N 1.197 122.414 121.223 -0.011 0.000 2.083 219 L HA -0.157 4.184 4.340 0.001 0.000 0.209 219 L C 2.337 179.204 176.870 -0.005 0.000 1.083 219 L CA 1.566 56.403 54.840 -0.005 0.000 0.752 219 L CB -0.348 41.709 42.059 -0.004 0.000 0.899 219 L HN 0.102 nan 8.230 nan 0.000 0.433 220 S N -1.989 113.707 115.700 -0.006 0.000 2.575 220 S HA 0.049 4.520 4.470 0.001 0.000 0.215 220 S C 0.698 175.296 174.600 -0.004 0.000 0.966 220 S CA -0.195 58.002 58.200 -0.004 0.000 0.911 220 S CB -0.043 63.155 63.200 -0.004 0.000 0.780 220 S HN 0.478 nan 8.310 nan 0.000 0.514 221 N N 1.263 119.959 118.700 -0.006 0.000 2.776 221 N HA -0.151 4.589 4.740 0.001 0.000 0.249 221 N C -0.005 175.503 175.510 -0.004 0.000 1.111 221 N CA 1.061 54.108 53.050 -0.005 0.000 0.711 221 N CB -1.602 36.883 38.487 -0.004 0.000 1.065 221 N HN 0.710 nan 8.380 nan 0.000 0.556 222 E N -0.330 119.867 120.200 -0.004 0.000 2.472 222 E HA 0.152 4.502 4.350 0.001 0.000 0.196 222 E C 0.352 176.953 176.600 0.002 0.000 1.033 222 E CA 0.120 56.520 56.400 0.000 0.000 0.886 222 E CB 0.886 30.587 29.700 0.001 0.000 0.944 222 E HN 0.170 nan 8.360 nan 0.000 0.492 223 V N 1.456 121.368 119.914 -0.003 0.000 2.628 223 V HA 0.351 4.472 4.120 0.001 0.000 0.306 223 V C -1.106 174.987 176.094 -0.002 0.000 1.045 223 V CA -0.770 61.530 62.300 0.000 0.000 0.905 223 V CB 1.428 33.246 31.823 -0.008 0.000 0.997 223 V HN 0.031 nan 8.190 nan 0.000 0.436 224 L N 6.999 128.225 121.223 0.004 0.000 2.264 224 L HA 0.806 5.147 4.340 0.001 0.000 0.289 224 L C 0.074 176.943 176.870 -0.002 0.000 1.044 224 L CA 0.200 55.039 54.840 -0.000 0.000 0.807 224 L CB 1.323 43.384 42.059 0.003 0.000 1.192 224 L HN 0.903 nan 8.230 nan 0.000 0.425 225 S N 1.473 117.166 115.700 -0.011 0.000 2.643 225 S HA 0.343 4.813 4.470 0.001 0.000 0.266 225 S C -0.304 174.278 174.600 -0.031 0.000 1.130 225 S CA -0.321 57.869 58.200 -0.016 0.000 0.817 225 S CB 1.510 64.702 63.200 -0.014 0.000 1.107 225 S HN 0.400 nan 8.310 nan 0.000 0.471 226 V N -0.083 119.807 119.914 -0.040 0.000 3.121 226 V HA 0.537 4.657 4.120 0.001 0.000 0.344 226 V C 0.009 176.066 176.094 -0.061 0.000 1.390 226 V CA -0.220 62.045 62.300 -0.058 0.000 1.177 226 V CB -1.154 30.622 31.823 -0.079 0.000 1.163 226 V HN 0.639 nan 8.190 nan 0.000 0.484 227 L N 1.262 122.453 121.223 -0.053 0.000 2.440 227 L HA 0.825 5.165 4.340 0.001 0.000 0.262 227 L C 0.573 177.409 176.870 -0.057 0.000 1.072 227 L CA -0.065 54.735 54.840 -0.067 0.000 0.798 227 L CB 1.622 43.644 42.059 -0.061 0.000 1.307 227 L HN 0.444 nan 8.230 nan 0.000 0.475 228 S N -1.308 114.353 115.700 -0.066 0.000 2.595 228 S HA 0.620 5.090 4.470 0.001 0.000 0.281 228 S C 0.238 174.826 174.600 -0.021 0.000 1.117 228 S CA -0.180 58.002 58.200 -0.028 0.000 0.873 228 S CB 1.682 64.883 63.200 0.002 0.000 1.108 228 S HN 0.670 nan 8.310 nan 0.000 0.477 229 A N 1.557 124.379 122.820 0.002 0.000 1.933 229 A HA -0.028 4.292 4.320 0.001 0.000 0.218 229 A C 2.141 179.750 177.584 0.041 0.000 1.175 229 A CA 1.582 53.623 52.037 0.007 0.000 0.628 229 A CB -0.792 18.215 19.000 0.011 0.000 0.814 229 A HN 0.920 nan 8.150 nan 0.000 0.444 230 R N -1.342 119.211 120.500 0.088 0.000 2.092 230 R HA -0.142 4.198 4.340 0.001 0.000 0.231 230 R C 2.077 178.522 176.300 0.242 0.000 1.119 230 R CA 1.835 58.039 56.100 0.174 0.000 0.970 230 R CB -0.300 30.149 30.300 0.247 0.000 0.864 230 R HN 0.465 nan 8.270 nan 0.000 0.440 231 M N 0.434 120.082 119.600 0.080 0.000 2.086 231 M HA -0.042 4.439 4.480 0.001 0.000 0.261 231 M C 2.013 178.305 176.300 -0.014 0.000 1.067 231 M CA 2.071 57.300 55.300 -0.119 0.000 1.116 231 M CB -0.339 32.021 32.600 -0.400 0.000 1.348 231 M HN 0.200 nan 8.290 nan 0.000 0.407 232 A N -0.535 122.258 122.820 -0.045 0.000 1.933 232 A HA -0.203 4.118 4.320 0.001 0.000 0.218 232 A C 1.899 179.455 177.584 -0.047 0.000 1.175 232 A CA 2.221 54.206 52.037 -0.087 0.000 0.628 232 A CB -1.339 17.593 19.000 -0.114 0.000 0.814 232 A HN 0.681 nan 8.150 nan 0.000 0.444 233 D N -1.258 119.164 120.400 0.037 0.000 2.084 233 D HA -0.249 4.391 4.640 0.001 0.000 0.194 233 D C 1.736 178.076 176.300 0.066 0.000 0.990 233 D CA 1.845 55.885 54.000 0.066 0.000 0.826 233 D CB -0.380 40.468 40.800 0.080 0.000 0.971 233 D HN 0.652 nan 8.370 nan 0.000 0.453 234 H N -0.461 118.630 119.070 0.036 0.000 2.289 234 H HA -0.168 4.388 4.556 0.001 0.000 0.294 234 H C 2.164 177.477 175.328 -0.026 0.000 1.095 234 H CA 2.484 58.557 56.048 0.042 0.000 1.256 234 H CB -0.234 29.675 29.762 0.245 0.000 1.359 234 H HN 0.171 nan 8.280 nan 0.000 0.487 235 M N -0.240 119.330 119.600 -0.049 0.000 2.080 235 M HA -0.202 4.279 4.480 0.001 0.000 0.260 235 M C 2.696 178.886 176.300 -0.183 0.000 1.068 235 M CA 1.699 56.821 55.300 -0.296 0.000 1.109 235 M CB -0.261 32.061 32.600 -0.463 0.000 1.342 235 M HN 0.520 nan 8.290 nan 0.000 0.405 236 A N 0.132 122.835 122.820 -0.195 0.000 1.933 236 A HA -0.156 4.164 4.320 0.001 0.000 0.218 236 A C 2.137 179.670 177.584 -0.084 0.000 1.175 236 A CA 1.552 53.471 52.037 -0.196 0.000 0.628 236 A CB -0.593 18.264 19.000 -0.238 0.000 0.814 236 A HN 0.435 nan 8.150 nan 0.000 0.444 237 R N -0.382 120.077 120.500 -0.068 0.000 2.092 237 R HA -0.109 4.231 4.340 0.001 0.000 0.231 237 R C 2.093 178.412 176.300 0.032 0.000 1.119 237 R CA 1.537 57.623 56.100 -0.023 0.000 0.970 237 R CB -0.254 29.997 30.300 -0.081 0.000 0.864 237 R HN 0.689 nan 8.270 nan 0.000 0.440 238 E N 0.244 120.410 120.200 -0.057 0.000 2.072 238 E HA -0.169 4.181 4.350 0.001 0.000 0.191 238 E C 1.839 178.356 176.600 -0.139 0.000 0.985 238 E CA 0.802 57.181 56.400 -0.035 0.000 0.801 238 E CB 0.073 29.854 29.700 0.134 0.000 0.750 238 E HN 0.267 nan 8.360 nan 0.000 0.452 239 E N 0.609 120.806 120.200 -0.005 0.000 2.110 239 E HA -0.196 4.154 4.350 0.001 0.000 0.193 239 E C 2.197 178.735 176.600 -0.103 0.000 0.988 239 E CA 0.642 57.048 56.400 0.010 0.000 0.804 239 E CB -0.911 28.819 29.700 0.049 0.000 0.745 239 E HN 0.274 nan 8.360 nan 0.000 0.458 240 c N 0.532 119.068 118.600 -0.106 0.000 2.413 240 c HA -0.196 4.375 4.570 0.001 0.000 0.276 240 c C 2.666 176.632 174.090 -0.206 0.000 1.236 240 c CA 0.992 57.245 56.329 -0.126 0.000 1.735 240 c CB -1.284 41.191 42.510 -0.059 0.000 2.031 240 c HN 0.521 nan 8.230 nan 0.000 0.474 241 Y N -0.476 119.551 120.300 -0.455 0.000 2.181 241 Y HA -0.177 4.373 4.550 0.001 0.000 0.288 241 Y C 2.351 177.870 175.900 -0.635 0.000 1.146 241 Y CA 2.347 60.029 58.100 -0.698 0.000 1.164 241 Y CB -0.875 36.767 38.460 -1.363 0.000 0.982 241 Y HN 0.525 nan 8.280 nan 0.000 0.515 242 Y N 0.516 120.381 120.300 -0.726 0.000 2.128 242 Y HA -0.282 4.268 4.550 0.001 0.000 0.284 242 Y C 2.124 177.729 175.900 -0.492 0.000 1.154 242 Y CA 1.710 59.359 58.100 -0.752 0.000 1.149 242 Y CB -0.970 37.063 38.460 -0.711 0.000 0.976 242 Y HN 0.230 nan 8.280 nan 0.000 0.505 243 L N -0.573 120.386 121.223 -0.441 0.000 2.012 243 L HA -0.262 4.078 4.340 0.001 0.000 0.210 243 L C 2.674 179.309 176.870 -0.392 0.000 1.073 243 L CA 1.322 55.902 54.840 -0.433 0.000 0.748 243 L CB -0.781 41.101 42.059 -0.295 0.000 0.891 243 L HN 0.311 nan 8.230 nan 0.000 0.431 244 L N -0.035 120.952 121.223 -0.393 0.000 2.012 244 L HA -0.237 4.104 4.340 0.001 0.000 0.210 244 L C 2.590 179.159 176.870 -0.502 0.000 1.073 244 L CA 1.956 56.549 54.840 -0.410 0.000 0.748 244 L CB -0.831 40.980 42.059 -0.413 0.000 0.891 244 L HN 0.300 nan 8.230 nan 0.000 0.431 245 K N -0.021 119.971 120.400 -0.679 0.000 2.147 245 K HA -0.114 4.207 4.320 0.001 0.000 0.205 245 K C 2.201 178.415 176.600 -0.644 0.000 1.049 245 K CA 0.991 56.762 56.287 -0.860 0.000 0.936 245 K CB -0.380 31.267 32.500 -1.420 0.000 0.722 245 K HN 0.411 nan 8.250 nan 0.000 0.446 246 L N 0.191 121.135 121.223 -0.465 0.000 2.072 246 L HA -0.072 4.268 4.340 0.001 0.000 0.205 246 L C 2.531 179.260 176.870 -0.236 0.000 1.079 246 L CA 0.912 55.572 54.840 -0.299 0.000 0.752 246 L CB -0.594 41.262 42.059 -0.339 0.000 0.906 246 L HN 0.063 nan 8.230 nan 0.000 0.436 247 A N -0.160 122.501 122.820 -0.264 0.000 1.883 247 A HA -0.269 4.052 4.320 0.001 0.000 0.217 247 A C 2.217 179.688 177.584 -0.189 0.000 1.186 247 A CA 1.703 53.615 52.037 -0.209 0.000 0.624 247 A CB -0.515 18.356 19.000 -0.215 0.000 0.822 247 A HN 0.461 nan 8.150 nan 0.000 0.444 248 Q N -0.086 119.575 119.800 -0.231 0.000 2.020 248 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 248 Q C 2.534 178.454 176.000 -0.134 0.000 0.982 248 Q CA 2.143 57.826 55.803 -0.200 0.000 0.838 248 Q CB -0.320 28.265 28.738 -0.255 0.000 0.899 248 Q HN 0.849 nan 8.270 nan 0.000 0.423 249 S N -0.536 115.104 115.700 -0.100 0.000 2.428 249 S HA -0.042 4.428 4.470 0.001 0.000 0.230 249 S C 1.973 176.551 174.600 -0.036 0.000 1.014 249 S CA 1.173 59.370 58.200 -0.005 0.000 0.957 249 S CB 0.082 63.384 63.200 0.169 0.000 0.784 249 S HN 0.139 nan 8.310 nan 0.000 0.499 250 S N 0.169 115.831 115.700 -0.064 0.000 2.497 250 S HA 0.443 4.914 4.470 0.001 0.000 0.218 250 S C 1.171 175.732 174.600 -0.066 0.000 1.023 250 S CA 0.593 58.762 58.200 -0.052 0.000 0.913 250 S CB -0.245 62.926 63.200 -0.048 0.000 0.800 250 S HN 1.323 nan 8.310 nan 0.000 0.505 251 G N 1.332 110.081 108.800 -0.085 0.000 2.207 251 G HA2 -0.141 3.820 3.960 0.001 0.000 0.216 251 G HA3 -0.141 3.820 3.960 0.001 0.000 0.216 251 G C -0.304 174.549 174.900 -0.079 0.000 1.053 251 G CA 0.070 45.121 45.100 -0.082 0.000 0.764 251 G HN 0.443 nan 8.290 nan 0.000 0.495 252 L N -0.461 120.705 121.223 -0.095 0.000 2.358 252 L HA 0.587 4.927 4.340 0.001 0.000 0.268 252 L C 0.895 177.704 176.870 -0.101 0.000 1.032 252 L CA -1.174 53.610 54.840 -0.093 0.000 0.805 252 L CB 0.927 42.922 42.059 -0.108 0.000 1.253 252 L HN 0.203 nan 8.230 nan 0.000 0.452 253 E N 1.221 121.368 120.200 -0.088 0.000 2.392 253 E HA 0.110 4.460 4.350 0.001 0.000 0.264 253 E C -0.479 176.054 176.600 -0.112 0.000 1.024 253 E CA -0.363 55.983 56.400 -0.090 0.000 0.903 253 E CB 0.522 30.180 29.700 -0.069 0.000 0.963 253 E HN 0.256 nan 8.360 nan 0.000 0.432 254 M N 4.017 123.545 119.600 -0.120 0.000 2.248 254 M HA 0.100 4.580 4.480 0.001 0.000 0.345 254 M C -1.897 174.331 176.300 -0.120 0.000 1.243 254 M CA -1.616 53.599 55.300 -0.142 0.000 1.090 254 M CB -0.681 31.831 32.600 -0.147 0.000 1.683 254 M HN 0.352 nan 8.290 nan 0.000 0.450 255 P HA 0.240 nan 4.420 nan 0.000 0.276 255 P C -0.898 176.357 177.300 -0.076 0.000 1.244 255 P CA -0.399 62.639 63.100 -0.103 0.000 0.801 255 P CB 0.627 32.251 31.700 -0.127 0.000 1.006 256 K N 1.052 121.425 120.400 -0.046 0.000 2.363 256 K HA 0.324 4.644 4.320 0.001 0.000 0.240 256 K C -0.412 176.180 176.600 -0.013 0.000 1.169 256 K CA -0.102 56.168 56.287 -0.028 0.000 1.131 256 K CB -0.976 31.517 32.500 -0.012 0.000 1.771 256 K HN 0.546 nan 8.250 nan 0.000 0.380 257 c N -1.219 117.368 118.600 -0.022 0.000 3.241 257 c HA 0.632 5.202 4.570 0.001 0.000 0.312 257 c C -1.017 173.072 174.090 -0.002 0.000 1.350 257 c CA -1.359 54.970 56.329 -0.000 0.000 1.415 257 c CB 1.517 44.029 42.510 0.003 0.000 1.770 257 c HN 0.483 nan 8.230 nan 0.000 0.466 258 N N 1.690 120.398 118.700 0.014 0.000 2.518 258 N HA 0.515 5.256 4.740 0.001 0.000 0.254 258 N C -1.657 173.876 175.510 0.037 0.000 0.979 258 N CA -2.180 50.886 53.050 0.026 0.000 0.930 258 N CB 1.645 40.141 38.487 0.013 0.000 1.152 258 N HN 0.587 nan 8.380 nan 0.000 0.505 259 P HA 0.003 nan 4.420 nan 0.000 0.237 259 P C 0.773 178.133 177.300 0.100 0.000 1.178 259 P CA 0.727 63.879 63.100 0.086 0.000 0.766 259 P CB 0.509 32.218 31.700 0.017 0.000 0.876 260 L N -2.036 119.202 121.223 0.024 0.000 2.515 260 L HA 0.283 4.623 4.340 0.001 0.000 0.223 260 L C 1.244 178.090 176.870 -0.039 0.000 1.079 260 L CA 0.464 55.284 54.840 -0.034 0.000 0.857 260 L CB -0.048 41.989 42.059 -0.037 0.000 1.050 260 L HN -0.078 nan 8.230 nan 0.000 0.476 261 E N 0.000 120.190 120.200 -0.016 0.000 2.725 261 E HA 0.000 4.350 4.350 0.001 0.000 0.291 261 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 261 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 261 E HN 0.000 nan 8.360 nan 0.000 0.440