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 3nnb_1_A DATA FIRST_RESID 20 DATA SEQUENCE QVANTRIYAA EKLAKVKEKA DSPLYAPAVK TLLRDADKAL KXTPPSVXDK DATA SEQUENCE TXTADSGDKH DYXSXGPYWW PDPSKPDGLP YIRKDGQRNP ELDKLDRNKL DATA SEQUENCE GDXSKAVTTL GLAYYFSGDE KYAQKAVDFL NVWFLDAKTK XNPHLTYGQT DATA SEQUENCE IPGKNKGXGR GAGXIDIYSF TEXIDAXTLX ENSKAFTPKV KKGXKEWFTQ DATA SEQUENCE LVEWXQTSPV AAEEQRAKNN HGLAYDVQLT AYALYTGNQD LAXKTIQEFP DATA SEQUENCE EKRLFAQIEP DGKQPLELAR TTALGYTIFN LGHXLDXCSI ASTLGQDIYN DATA SEQUENCE ATSQDGRSIT AALKFLIPYI GKPQSEWPYQ QIKEWDKKQE EACWILRRAS DATA SEQUENCE FFDPKAGYEA IGAQFRETPA NKRIHLIYSL E 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.011 176.000 0.018 0.000 1.003 20 Q CA 0.000 nan 55.803 nan 0.000 1.022 20 Q CB 0.000 nan 28.738 nan 0.000 1.108 21 V N 1.445 121.362 119.914 0.005 0.000 2.407 21 V HA 0.779 4.901 4.120 0.004 0.000 0.278 21 V C 0.706 176.791 176.094 -0.015 0.000 1.037 21 V CA -0.012 62.287 62.300 -0.001 0.000 0.900 21 V CB 0.728 32.543 31.823 -0.014 0.000 0.983 21 V HN 1.497 nan 8.190 nan 0.000 0.459 22 A N 3.817 126.611 122.820 -0.042 0.000 2.304 22 A HA 0.403 4.726 4.320 0.004 0.000 0.271 22 A C 0.604 178.144 177.584 -0.073 0.000 1.091 22 A CA -0.418 51.571 52.037 -0.081 0.000 0.812 22 A CB 0.068 18.955 19.000 -0.188 0.000 1.056 22 A HN 0.787 nan 8.150 nan 0.000 0.489 23 N N 1.163 119.822 118.700 -0.068 0.000 3.254 23 N HA 0.103 4.845 4.740 0.004 0.000 0.308 23 N C 0.086 175.555 175.510 -0.069 0.000 1.281 23 N CA 0.412 53.430 53.050 -0.054 0.000 1.212 23 N CB -0.492 37.971 38.487 -0.040 0.000 1.478 23 N HN 0.698 nan 8.380 nan 0.000 0.548 24 T N -1.577 112.931 114.554 -0.076 0.000 2.909 24 T HA 0.394 4.746 4.350 0.004 0.000 0.289 24 T C 1.140 175.802 174.700 -0.063 0.000 1.005 24 T CA -0.599 61.447 62.100 -0.089 0.000 1.084 24 T CB 1.871 70.704 68.868 -0.057 0.000 0.975 24 T HN 0.111 nan 8.240 nan 0.000 0.509 25 R N 1.190 121.630 120.500 -0.100 0.000 2.194 25 R HA 0.324 4.666 4.340 0.004 0.000 0.194 25 R C 2.049 178.322 176.300 -0.046 0.000 0.985 25 R CA 0.073 56.132 56.100 -0.069 0.000 1.104 25 R CB -0.398 29.845 30.300 -0.096 0.000 1.092 25 R HN 0.574 nan 8.270 nan 0.000 0.555 26 I N 0.509 121.006 120.570 -0.123 0.000 2.339 26 I HA -0.047 4.126 4.170 0.004 0.000 0.245 26 I C 0.366 176.547 176.117 0.107 0.000 1.096 26 I CA 0.635 61.898 61.300 -0.061 0.000 1.408 26 I CB -0.477 37.389 38.000 -0.224 0.000 1.092 26 I HN -0.087 nan 8.210 nan 0.000 0.423 27 Y N 1.511 121.818 120.300 0.012 0.000 2.346 27 Y HA 0.368 4.921 4.550 0.004 0.000 0.330 27 Y C 0.891 176.801 175.900 0.017 0.000 1.178 27 Y CA -1.869 56.226 58.100 -0.008 0.000 1.331 27 Y CB 0.093 38.488 38.460 -0.108 0.000 1.253 27 Y HN 0.029 nan 8.280 nan 0.000 0.529 28 A N 2.558 125.510 122.820 0.219 0.000 2.410 28 A HA 0.487 4.810 4.320 0.004 0.000 0.292 28 A C 1.266 178.862 177.584 0.020 0.000 1.232 28 A CA 0.170 52.264 52.037 0.095 0.000 0.893 28 A CB -0.436 18.589 19.000 0.041 0.000 1.131 28 A HN 0.981 nan 8.150 nan 0.000 0.530 29 A N 2.494 125.316 122.820 0.004 0.000 1.877 29 A HA -0.060 4.262 4.320 0.004 0.000 0.216 29 A C 2.021 179.581 177.584 -0.040 0.000 1.186 29 A CA 1.907 53.926 52.037 -0.028 0.000 0.620 29 A CB -0.433 18.546 19.000 -0.034 0.000 0.822 29 A HN 0.696 nan 8.150 nan 0.000 0.443 30 E N -0.151 120.021 120.200 -0.047 0.000 2.072 30 E HA -0.159 4.194 4.350 0.004 0.000 0.191 30 E C 2.090 178.652 176.600 -0.064 0.000 0.985 30 E CA 1.399 57.769 56.400 -0.051 0.000 0.801 30 E CB -0.440 29.226 29.700 -0.058 0.000 0.750 30 E HN 0.753 nan 8.360 nan 0.000 0.452 31 K N -0.137 120.207 120.400 -0.094 0.000 2.044 31 K HA -0.141 4.181 4.320 0.004 0.000 0.210 31 K C 2.286 178.840 176.600 -0.076 0.000 1.049 31 K CA 1.514 57.737 56.287 -0.106 0.000 0.927 31 K CB -0.405 31.995 32.500 -0.166 0.000 0.713 31 K HN 0.090 nan 8.250 nan 0.000 0.443 32 L N 0.851 122.035 121.223 -0.064 0.000 2.046 32 L HA -0.153 4.189 4.340 0.004 0.000 0.208 32 L C 2.199 179.063 176.870 -0.009 0.000 1.077 32 L CA 1.726 56.538 54.840 -0.047 0.000 0.747 32 L CB -0.565 41.438 42.059 -0.092 0.000 0.896 32 L HN 0.155 nan 8.230 nan 0.000 0.432 33 A N -0.872 121.951 122.820 0.004 0.000 1.933 33 A HA -0.232 4.090 4.320 0.004 0.000 0.218 33 A C 2.306 179.853 177.584 -0.060 0.000 1.175 33 A CA 1.912 53.950 52.037 0.002 0.000 0.628 33 A CB -0.442 18.564 19.000 0.010 0.000 0.814 33 A HN 0.495 nan 8.150 nan 0.000 0.444 34 K N -0.508 119.863 120.400 -0.049 0.000 2.103 34 K HA -0.005 4.318 4.320 0.004 0.000 0.204 34 K C 1.808 178.382 176.600 -0.044 0.000 1.052 34 K CA 1.190 57.456 56.287 -0.034 0.000 0.945 34 K CB -0.282 32.210 32.500 -0.014 0.000 0.722 34 K HN 0.296 nan 8.250 nan 0.000 0.443 35 V N 2.203 122.046 119.914 -0.119 0.000 2.407 35 V HA -0.268 3.855 4.120 0.004 0.000 0.248 35 V C 2.379 178.451 176.094 -0.037 0.000 1.055 35 V CA 1.694 63.818 62.300 -0.293 0.000 1.049 35 V CB -0.427 31.139 31.823 -0.429 0.000 0.662 35 V HN 0.334 nan 8.190 nan 0.000 0.455 36 K N 0.254 120.613 120.400 -0.069 0.000 2.026 36 K HA -0.234 4.089 4.320 0.004 0.000 0.208 36 K C 2.125 178.655 176.600 -0.116 0.000 1.048 36 K CA 1.934 58.086 56.287 -0.226 0.000 0.929 36 K CB -0.162 31.878 32.500 -0.768 0.000 0.713 36 K HN 0.569 nan 8.250 nan 0.000 0.439 37 E N 0.346 120.485 120.200 -0.100 0.000 2.118 37 E HA -0.176 4.176 4.350 0.004 0.000 0.195 37 E C 1.076 177.684 176.600 0.014 0.000 0.992 37 E CA 1.280 57.649 56.400 -0.052 0.000 0.804 37 E CB 0.090 29.769 29.700 -0.035 0.000 0.741 37 E HN 0.265 nan 8.360 nan 0.000 0.458 38 K N 0.064 120.508 120.400 0.074 0.000 2.500 38 K HA 0.235 4.557 4.320 0.004 0.000 0.206 38 K C 1.316 178.059 176.600 0.238 0.000 1.034 38 K CA 0.050 56.438 56.287 0.168 0.000 1.179 38 K CB 0.732 33.402 32.500 0.283 0.000 0.884 38 K HN 0.030 nan 8.250 nan 0.000 0.493 39 A N 1.475 124.389 122.820 0.157 0.000 1.940 39 A HA -0.195 4.127 4.320 0.004 0.000 0.219 39 A C 1.320 178.975 177.584 0.117 0.000 1.176 39 A CA 1.669 53.802 52.037 0.159 0.000 0.631 39 A CB -0.100 18.996 19.000 0.159 0.000 0.814 39 A HN 0.211 nan 8.150 nan 0.000 0.446 40 D N -0.080 120.368 120.400 0.081 0.000 2.340 40 D HA 0.067 4.709 4.640 0.004 0.000 0.220 40 D C 0.996 177.317 176.300 0.034 0.000 1.039 40 D CA 0.733 54.760 54.000 0.045 0.000 0.866 40 D CB -0.080 40.734 40.800 0.024 0.000 0.913 40 D HN 0.534 nan 8.370 nan 0.000 0.523 41 S N 0.514 116.247 115.700 0.055 0.000 2.589 41 S HA 0.159 4.631 4.470 0.004 0.000 0.265 41 S C -1.737 172.832 174.600 -0.052 0.000 1.342 41 S CA -0.925 57.276 58.200 0.001 0.000 1.005 41 S CB 1.746 64.948 63.200 0.002 0.000 0.909 41 S HN -0.225 nan 8.310 nan 0.000 0.555 42 P HA 0.024 nan 4.420 nan 0.000 0.220 42 P C 1.379 178.575 177.300 -0.172 0.000 1.148 42 P CA 0.753 63.791 63.100 -0.102 0.000 0.803 42 P CB -0.072 31.575 31.700 -0.089 0.000 0.782 43 L N -2.581 118.464 121.223 -0.296 0.000 2.046 43 L HA -0.192 4.150 4.340 0.004 0.000 0.208 43 L C 1.882 178.439 176.870 -0.522 0.000 1.077 43 L CA 1.714 56.235 54.840 -0.530 0.000 0.747 43 L CB -0.632 40.860 42.059 -0.946 0.000 0.896 43 L HN 0.042 nan 8.230 nan 0.000 0.432 44 Y N -2.204 118.066 120.300 -0.049 0.000 2.483 44 Y HA 0.296 4.849 4.550 0.004 0.000 0.258 44 Y C 2.249 178.094 175.900 -0.091 0.000 1.083 44 Y CA -0.153 57.906 58.100 -0.068 0.000 1.283 44 Y CB -0.668 37.766 38.460 -0.045 0.000 1.178 44 Y HN -0.026 nan 8.280 nan 0.000 0.515 45 A N 1.240 124.084 122.820 0.041 0.000 1.917 45 A HA -0.145 4.178 4.320 0.004 0.000 0.219 45 A C -0.208 177.362 177.584 -0.022 0.000 1.182 45 A CA 1.808 53.847 52.037 0.005 0.000 0.633 45 A CB -1.686 17.310 19.000 -0.006 0.000 0.819 45 A HN 0.258 nan 8.150 nan 0.000 0.448 46 P HA -0.119 nan 4.420 nan 0.000 0.215 46 P C 1.722 178.998 177.300 -0.040 0.000 1.153 46 P CA 1.971 65.050 63.100 -0.036 0.000 0.853 46 P CB -0.125 31.548 31.700 -0.045 0.000 0.788 47 A N -0.738 122.059 122.820 -0.039 0.000 1.930 47 A HA -0.113 4.210 4.320 0.004 0.000 0.217 47 A C 2.313 179.811 177.584 -0.143 0.000 1.175 47 A CA 1.515 53.516 52.037 -0.061 0.000 0.627 47 A CB -1.617 17.374 19.000 -0.015 0.000 0.815 47 A HN 0.022 nan 8.150 nan 0.000 0.443 48 V N 0.406 120.220 119.914 -0.166 0.000 2.343 48 V HA -0.263 3.859 4.120 0.004 0.000 0.247 48 V C 2.523 178.536 176.094 -0.134 0.000 1.051 48 V CA 2.336 64.496 62.300 -0.234 0.000 1.036 48 V CB -0.649 31.055 31.823 -0.199 0.000 0.654 48 V HN 0.699 nan 8.190 nan 0.000 0.451 49 K N -0.096 120.257 120.400 -0.078 0.000 2.026 49 K HA -0.201 4.122 4.320 0.004 0.000 0.208 49 K C 2.181 178.751 176.600 -0.051 0.000 1.048 49 K CA 2.049 58.308 56.287 -0.046 0.000 0.929 49 K CB -0.322 32.162 32.500 -0.027 0.000 0.713 49 K HN 0.469 nan 8.250 nan 0.000 0.439 50 T N 1.927 116.445 114.554 -0.059 0.000 2.788 50 T HA -0.147 4.205 4.350 0.004 0.000 0.268 50 T C 1.669 176.320 174.700 -0.081 0.000 1.044 50 T CA 1.245 63.311 62.100 -0.056 0.000 1.139 50 T CB -0.186 68.654 68.868 -0.047 0.000 0.867 50 T HN 0.200 nan 8.240 nan 0.000 0.454 51 L N 1.131 122.281 121.223 -0.122 0.000 2.017 51 L HA 0.015 4.357 4.340 0.004 0.000 0.208 51 L C 2.100 178.876 176.870 -0.156 0.000 1.073 51 L CA 1.679 56.427 54.840 -0.154 0.000 0.745 51 L CB -0.677 41.248 42.059 -0.224 0.000 0.894 51 L HN 0.249 nan 8.230 nan 0.000 0.432 52 L N -1.007 120.135 121.223 -0.135 0.000 2.141 52 L HA -0.159 4.183 4.340 0.004 0.000 0.209 52 L C 2.754 179.590 176.870 -0.056 0.000 1.094 52 L CA 1.060 55.824 54.840 -0.127 0.000 0.763 52 L CB -0.608 41.441 42.059 -0.017 0.000 0.908 52 L HN 0.265 nan 8.230 nan 0.000 0.437 53 R N 0.138 120.619 120.500 -0.030 0.000 2.081 53 R HA -0.154 4.188 4.340 0.004 0.000 0.235 53 R C 1.918 178.211 176.300 -0.011 0.000 1.131 53 R CA 1.575 57.674 56.100 -0.002 0.000 0.960 53 R CB -0.329 29.969 30.300 -0.003 0.000 0.856 53 R HN 0.335 nan 8.270 nan 0.000 0.436 54 D N 0.486 120.860 120.400 -0.044 0.000 2.117 54 D HA -0.130 4.512 4.640 0.004 0.000 0.197 54 D C 1.774 178.047 176.300 -0.045 0.000 0.987 54 D CA 1.527 55.501 54.000 -0.043 0.000 0.829 54 D CB -0.233 40.528 40.800 -0.066 0.000 0.961 54 D HN 0.250 nan 8.370 nan 0.000 0.460 55 A N 1.029 123.783 122.820 -0.111 0.000 1.898 55 A HA -0.174 4.149 4.320 0.004 0.000 0.216 55 A C 1.799 179.423 177.584 0.068 0.000 1.181 55 A CA 1.571 53.521 52.037 -0.145 0.000 0.620 55 A CB -0.357 18.261 19.000 -0.637 0.000 0.819 55 A HN 0.019 nan 8.150 nan 0.000 0.442 56 D N -0.113 120.357 120.400 0.116 0.000 2.144 56 D HA -0.119 4.523 4.640 0.004 0.000 0.199 56 D C 1.879 178.257 176.300 0.129 0.000 0.984 56 D CA 1.281 55.395 54.000 0.190 0.000 0.834 56 D CB -0.212 40.679 40.800 0.152 0.000 0.955 56 D HN 0.508 nan 8.370 nan 0.000 0.465 57 K N 0.474 120.925 120.400 0.084 0.000 2.097 57 K HA 0.014 4.336 4.320 0.004 0.000 0.205 57 K C 2.104 178.767 176.600 0.105 0.000 1.050 57 K CA 0.968 57.301 56.287 0.076 0.000 0.938 57 K CB -0.011 32.518 32.500 0.047 0.000 0.718 57 K HN 0.010 nan 8.250 nan 0.000 0.442 58 A N 1.416 124.304 122.820 0.113 0.000 1.972 58 A HA -0.108 4.215 4.320 0.004 0.000 0.219 58 A C 2.035 179.781 177.584 0.270 0.000 1.169 58 A CA 1.098 53.240 52.037 0.175 0.000 0.635 58 A CB -0.589 18.471 19.000 0.101 0.000 0.810 58 A HN 0.164 nan 8.150 nan 0.000 0.446 59 L N -0.680 120.679 121.223 0.226 0.000 2.191 59 L HA -0.143 4.200 4.340 0.004 0.000 0.212 59 L C 1.233 178.182 176.870 0.132 0.000 1.103 59 L CA 0.926 55.886 54.840 0.199 0.000 0.769 59 L CB -0.446 41.722 42.059 0.182 0.000 0.908 59 L HN 0.329 nan 8.230 nan 0.000 0.438 63 P HA 0.242 nan 4.420 nan 0.000 0.262 63 P C -2.120 175.187 177.300 0.012 0.000 1.199 63 P CA -0.733 62.158 63.100 -0.348 0.000 0.763 63 P CB 0.079 31.474 31.700 -0.508 0.000 0.790 64 P HA 0.267 nan 4.420 nan 0.000 0.282 64 P C -0.773 176.711 177.300 0.306 0.000 1.287 64 P CA -0.313 62.924 63.100 0.228 0.000 0.792 64 P CB 1.074 32.949 31.700 0.292 0.000 1.163 65 S N -1.895 113.901 115.700 0.159 0.000 2.615 65 S HA 0.484 4.956 4.470 0.004 0.000 0.269 65 S C 0.040 174.444 174.600 -0.326 0.000 1.161 65 S CA -0.589 57.491 58.200 -0.201 0.000 0.817 65 S CB 0.544 63.592 63.200 -0.253 0.000 1.131 65 S HN 0.449 nan 8.310 nan 0.000 0.467 69 K N 2.238 122.593 120.400 -0.075 0.000 2.380 69 K HA 0.340 4.662 4.320 0.004 0.000 0.267 69 K C 0.533 177.088 176.600 -0.075 0.000 0.990 69 K CA 0.176 56.419 56.287 -0.072 0.000 0.946 69 K CB 0.256 32.698 32.500 -0.096 0.000 0.937 69 K HN -0.047 nan 8.250 nan 0.000 0.491 73 A N 0.989 123.648 122.820 -0.270 0.000 2.409 73 A HA 0.378 4.701 4.320 0.004 0.000 0.246 73 A C 0.992 178.292 177.584 -0.473 0.000 1.099 73 A CA 0.054 51.815 52.037 -0.459 0.000 0.789 73 A CB -0.044 18.491 19.000 -0.775 0.000 1.053 73 A HN 0.848 nan 8.150 nan 0.000 0.503 74 D N 0.060 120.124 120.400 -0.560 0.000 2.378 74 D HA -0.047 4.595 4.640 0.004 0.000 0.227 74 D C 1.987 178.145 176.300 -0.237 0.000 1.012 74 D CA 1.343 55.173 54.000 -0.283 0.000 0.905 74 D CB -0.105 40.646 40.800 -0.082 0.000 0.895 74 D HN 0.572 nan 8.370 nan 0.000 0.532 75 S N -1.091 114.359 115.700 -0.416 0.000 2.489 75 S HA 0.075 4.548 4.470 0.004 0.000 0.228 75 S C 1.937 176.482 174.600 -0.093 0.000 0.995 75 S CA 0.691 58.811 58.200 -0.134 0.000 0.934 75 S CB -0.048 63.115 63.200 -0.062 0.000 0.771 75 S HN 0.269 nan 8.310 nan 0.000 0.522 76 G N 0.969 109.686 108.800 -0.138 0.000 2.162 76 G HA2 -0.247 3.716 3.960 0.004 0.000 0.260 76 G HA3 -0.247 3.716 3.960 0.004 0.000 0.260 76 G C -0.284 174.579 174.900 -0.062 0.000 0.976 76 G CA 0.287 45.334 45.100 -0.088 0.000 0.655 76 G HN 0.676 nan 8.290 nan 0.000 0.533 77 D N -0.116 120.249 120.400 -0.058 0.000 2.414 77 D HA 0.413 5.055 4.640 0.004 0.000 0.232 77 D C 1.147 177.430 176.300 -0.028 0.000 1.070 77 D CA -0.666 53.335 54.000 0.002 0.000 0.839 77 D CB 0.960 41.792 40.800 0.054 0.000 1.079 77 D HN 0.116 nan 8.370 nan 0.000 0.521 78 K N 2.504 122.870 120.400 -0.056 0.000 2.362 78 K HA -0.088 4.235 4.320 0.004 0.000 0.200 78 K C 1.074 177.560 176.600 -0.189 0.000 1.046 78 K CA 0.651 56.850 56.287 -0.148 0.000 0.952 78 K CB 0.147 32.531 32.500 -0.193 0.000 0.753 78 K HN 0.546 nan 8.250 nan 0.000 0.466 79 H N 0.350 119.361 119.070 -0.099 0.000 2.546 79 H HA -0.021 4.538 4.556 0.004 0.000 0.277 79 H C -0.254 175.012 175.328 -0.103 0.000 1.004 79 H CA 0.482 56.462 56.048 -0.114 0.000 1.231 79 H CB 0.169 29.883 29.762 -0.080 0.000 1.382 79 H HN 0.167 nan 8.280 nan 0.000 0.580 80 D N 0.879 121.301 120.400 0.037 0.000 2.348 80 D HA -0.026 4.616 4.640 0.004 0.000 0.253 80 D C 0.369 176.659 176.300 -0.018 0.000 1.161 80 D CA -0.010 53.993 54.000 0.005 0.000 0.876 80 D CB 0.507 41.387 40.800 0.132 0.000 1.160 80 D HN 0.192 nan 8.370 nan 0.000 0.459 86 P HA -0.036 nan 4.420 nan 0.000 0.221 86 P C 0.695 178.047 177.300 0.086 0.000 1.150 86 P CA 0.873 63.950 63.100 -0.037 0.000 0.800 86 P CB 0.162 31.715 31.700 -0.245 0.000 0.787 87 Y N -3.215 117.237 120.300 0.252 0.000 2.470 87 Y HA 0.195 4.747 4.550 0.004 0.000 0.284 87 Y C 0.194 176.130 175.900 0.061 0.000 1.188 87 Y CA -1.234 56.962 58.100 0.160 0.000 1.269 87 Y CB -1.196 37.293 38.460 0.047 0.000 1.094 87 Y HN -0.059 nan 8.280 nan 0.000 0.518 88 W N -0.317 121.160 121.300 0.294 0.000 2.429 88 W HA 0.484 5.146 4.660 0.004 0.000 0.314 88 W C -0.991 175.627 176.519 0.166 0.000 1.062 88 W CA -0.973 56.573 57.345 0.335 0.000 1.211 88 W CB 0.703 30.348 29.460 0.309 0.000 1.305 88 W HN -0.091 nan 8.180 nan 0.000 0.476 89 W N 3.691 125.054 121.300 0.104 0.000 2.950 89 W HA 0.473 5.135 4.660 0.003 0.000 0.340 89 W C -2.132 173.871 176.519 -0.861 0.000 1.139 89 W CA -2.526 54.614 57.345 -0.341 0.000 1.188 89 W CB 0.432 29.786 29.460 -0.175 0.000 1.426 89 W HN 0.005 nan 8.180 nan 0.000 0.531 90 P HA -0.067 nan 4.420 nan 0.000 0.265 90 P C -0.252 176.981 177.300 -0.113 0.000 1.193 90 P CA 0.339 63.086 63.100 -0.588 0.000 0.765 90 P CB 0.645 32.192 31.700 -0.255 0.000 0.823 91 D N 4.682 125.091 120.400 0.015 0.000 2.339 91 D HA 0.088 4.731 4.640 0.004 0.000 0.241 91 D C -1.290 175.034 176.300 0.039 0.000 1.183 91 D CA -2.296 51.735 54.000 0.051 0.000 0.859 91 D CB 0.637 41.498 40.800 0.102 0.000 1.067 91 D HN 0.183 nan 8.370 nan 0.000 0.484 92 P HA -0.132 nan 4.420 nan 0.000 0.225 92 P C 1.026 178.340 177.300 0.023 0.000 1.148 92 P CA 0.642 63.753 63.100 0.017 0.000 0.779 92 P CB 0.128 31.827 31.700 -0.002 0.000 0.780 93 S N -2.109 113.606 115.700 0.025 0.000 2.561 93 S HA 0.035 4.508 4.470 0.004 0.000 0.225 93 S C 0.909 175.531 174.600 0.038 0.000 0.977 93 S CA 0.129 58.345 58.200 0.026 0.000 0.926 93 S CB -0.481 62.732 63.200 0.023 0.000 0.769 93 S HN -0.031 nan 8.310 nan 0.000 0.533 94 K N 1.520 121.951 120.400 0.051 0.000 2.207 94 K HA 0.411 4.734 4.320 0.004 0.000 0.255 94 K C -2.306 174.330 176.600 0.060 0.000 0.941 94 K CA -2.549 53.775 56.287 0.061 0.000 0.825 94 K CB 1.107 33.657 32.500 0.084 0.000 1.119 94 K HN -0.139 nan 8.250 nan 0.000 0.430 95 P HA -0.145 nan 4.420 nan 0.000 0.216 95 P C 0.038 177.373 177.300 0.057 0.000 1.153 95 P CA 1.434 64.563 63.100 0.048 0.000 0.858 95 P CB 0.355 32.080 31.700 0.041 0.000 0.789 96 D N -2.769 117.674 120.400 0.072 0.000 2.462 96 D HA 0.208 4.851 4.640 0.004 0.000 0.221 96 D C 1.183 177.562 176.300 0.131 0.000 1.173 96 D CA 0.391 54.444 54.000 0.087 0.000 0.831 96 D CB 0.226 41.073 40.800 0.078 0.000 1.001 96 D HN 0.109 nan 8.370 nan 0.000 0.499 97 G N 1.201 110.077 108.800 0.127 0.000 2.162 97 G HA2 -0.286 3.676 3.960 0.004 0.000 0.260 97 G HA3 -0.286 3.676 3.960 0.004 0.000 0.260 97 G C 0.254 175.309 174.900 0.259 0.000 0.976 97 G CA 0.144 45.339 45.100 0.159 0.000 0.655 97 G HN 0.340 nan 8.290 nan 0.000 0.533 98 L N 1.423 122.775 121.223 0.216 0.000 2.334 98 L HA 0.562 4.904 4.340 0.004 0.000 0.276 98 L C -1.788 175.180 176.870 0.164 0.000 1.014 98 L CA -2.425 52.550 54.840 0.225 0.000 0.815 98 L CB 2.021 44.163 42.059 0.139 0.000 1.268 98 L HN -0.089 nan 8.230 nan 0.000 0.428 99 P HA 0.136 nan 4.420 nan 0.000 0.276 99 P C -0.962 176.573 177.300 0.392 0.000 1.244 99 P CA -0.452 62.780 63.100 0.219 0.000 0.801 99 P CB 0.505 32.297 31.700 0.154 0.000 1.006 100 Y N 0.854 121.277 120.300 0.205 0.000 2.607 100 Y HA 0.070 4.622 4.550 0.004 0.000 0.348 100 Y C 1.316 177.514 175.900 0.498 0.000 1.261 100 Y CA -0.111 58.191 58.100 0.336 0.000 1.480 100 Y CB -0.346 38.343 38.460 0.383 0.000 1.358 100 Y HN 0.221 nan 8.280 nan 0.000 0.630 101 I N -0.242 120.647 120.570 0.532 0.000 2.892 101 I HA 0.653 4.826 4.170 0.004 0.000 0.306 101 I C -0.538 175.546 176.117 -0.055 0.000 1.078 101 I CA -1.488 59.984 61.300 0.287 0.000 1.032 101 I CB 2.314 40.389 38.000 0.124 0.000 1.229 101 I HN 0.395 nan 8.210 nan 0.000 0.435 102 R N 2.848 123.006 120.500 -0.571 0.000 2.297 102 R HA 0.420 4.763 4.340 0.004 0.000 0.308 102 R C -1.059 175.020 176.300 -0.367 0.000 1.029 102 R CA -0.673 54.898 56.100 -0.883 0.000 0.929 102 R CB 0.880 30.408 30.300 -1.288 0.000 1.046 102 R HN 0.552 nan 8.270 nan 0.000 0.461 103 K N 3.565 123.835 120.400 -0.215 0.000 2.540 103 K HA 0.107 4.429 4.320 0.004 0.000 0.218 103 K C -1.150 175.316 176.600 -0.222 0.000 1.017 103 K CA -0.728 55.430 56.287 -0.215 0.000 1.029 103 K CB 1.152 33.441 32.500 -0.351 0.000 1.348 103 K HN 0.624 nan 8.250 nan 0.000 0.508 104 D N 0.655 120.878 120.400 -0.295 0.000 2.531 104 D HA 0.079 4.721 4.640 0.004 0.000 0.239 104 D C 1.267 177.202 176.300 -0.609 0.000 1.144 104 D CA 2.067 55.780 54.000 -0.479 0.000 0.869 104 D CB 0.458 41.099 40.800 -0.265 0.000 1.160 104 D HN 0.769 nan 8.370 nan 0.000 0.484 105 G N 3.357 111.372 108.800 -1.309 0.000 2.199 105 G HA2 -0.268 3.695 3.960 0.004 0.000 0.254 105 G HA3 -0.268 3.695 3.960 0.004 0.000 0.254 105 G C 0.123 174.894 174.900 -0.215 0.000 0.982 105 G CA 0.209 44.894 45.100 -0.692 0.000 0.632 105 G HN 0.586 nan 8.290 nan 0.000 0.529 106 Q N 0.615 120.368 119.800 -0.079 0.000 2.368 106 Q HA 0.470 4.812 4.340 0.004 0.000 0.263 106 Q C 0.012 176.428 176.000 0.693 0.000 1.009 106 Q CA -0.618 55.351 55.803 0.278 0.000 0.818 106 Q CB 1.234 30.032 28.738 0.100 0.000 1.239 106 Q HN 0.362 nan 8.270 nan 0.000 0.464 107 R N 2.159 122.988 120.500 0.547 0.000 2.234 107 R HA 0.154 4.496 4.340 0.004 0.000 0.324 107 R C -0.059 176.306 176.300 0.108 0.000 1.054 107 R CA -0.562 55.757 56.100 0.364 0.000 0.912 107 R CB 0.409 30.842 30.300 0.222 0.000 1.030 107 R HN 0.413 nan 8.270 nan 0.000 0.455 108 N N 5.074 123.545 118.700 -0.382 0.000 2.431 108 N HA 0.033 4.775 4.740 0.004 0.000 0.265 108 N C -1.590 173.654 175.510 -0.443 0.000 1.184 108 N CA -1.933 50.459 53.050 -1.097 0.000 0.943 108 N CB 1.000 38.691 38.487 -1.326 0.000 1.080 108 N HN 0.323 nan 8.380 nan 0.000 0.477 109 P HA -0.114 nan 4.420 nan 0.000 0.225 109 P C 0.453 177.695 177.300 -0.097 0.000 1.148 109 P CA 0.995 64.028 63.100 -0.111 0.000 0.779 109 P CB 0.370 32.051 31.700 -0.032 0.000 0.780 110 E N 0.191 120.308 120.200 -0.137 0.000 2.219 110 E HA -0.172 4.181 4.350 0.004 0.000 0.198 110 E C 1.918 178.489 176.600 -0.048 0.000 0.998 110 E CA 0.898 57.259 56.400 -0.064 0.000 0.818 110 E CB -0.650 29.032 29.700 -0.029 0.000 0.741 110 E HN 0.297 nan 8.360 nan 0.000 0.477 111 L N -0.077 121.106 121.223 -0.066 0.000 2.261 111 L HA -0.144 4.198 4.340 0.004 0.000 0.216 111 L C 1.683 178.539 176.870 -0.023 0.000 1.114 111 L CA 1.988 56.805 54.840 -0.038 0.000 0.777 111 L CB -0.486 41.553 42.059 -0.033 0.000 0.910 111 L HN -0.129 nan 8.230 nan 0.000 0.440 112 D N 0.097 120.486 120.400 -0.018 0.000 2.310 112 D HA -0.154 4.489 4.640 0.004 0.000 0.212 112 D C 1.935 178.233 176.300 -0.005 0.000 0.965 112 D CA 0.971 54.969 54.000 -0.002 0.000 0.879 112 D CB -0.019 40.784 40.800 0.004 0.000 0.921 112 D HN 0.486 nan 8.370 nan 0.000 0.510 113 K N -0.744 119.647 120.400 -0.016 0.000 2.288 113 K HA 0.038 4.360 4.320 0.004 0.000 0.201 113 K C 0.858 177.435 176.600 -0.038 0.000 1.048 113 K CA 0.390 56.664 56.287 -0.022 0.000 0.956 113 K CB 0.413 32.898 32.500 -0.024 0.000 0.746 113 K HN 0.236 nan 8.250 nan 0.000 0.461 114 L N -0.073 121.120 121.223 -0.050 0.000 2.935 114 L HA 0.123 4.466 4.340 0.004 0.000 0.214 114 L C 0.883 177.708 176.870 -0.075 0.000 1.574 114 L CA -0.631 54.154 54.840 -0.091 0.000 1.628 114 L CB 0.242 42.226 42.059 -0.125 0.000 2.455 114 L HN -0.094 nan 8.230 nan 0.000 0.578 115 D N -0.803 119.503 120.400 -0.155 0.000 2.333 115 D HA -0.031 4.612 4.640 0.004 0.000 0.208 115 D C 1.851 178.246 176.300 0.159 0.000 0.984 115 D CA 0.368 54.347 54.000 -0.035 0.000 0.873 115 D CB 0.157 40.818 40.800 -0.232 0.000 0.935 115 D HN 0.241 nan 8.370 nan 0.000 0.521 116 R N 1.561 122.115 120.500 0.089 0.000 2.083 116 R HA -0.072 4.270 4.340 0.004 0.000 0.237 116 R C 1.478 177.863 176.300 0.142 0.000 1.137 116 R CA 1.433 57.655 56.100 0.202 0.000 0.951 116 R CB -0.402 29.978 30.300 0.133 0.000 0.851 116 R HN 0.003 nan 8.270 nan 0.000 0.434 117 N N 0.255 119.010 118.700 0.093 0.000 2.270 117 N HA -0.086 4.656 4.740 0.004 0.000 0.181 117 N C 1.237 176.788 175.510 0.068 0.000 1.016 117 N CA 0.893 53.983 53.050 0.065 0.000 0.870 117 N CB -0.039 38.477 38.487 0.049 0.000 0.979 117 N HN 0.141 nan 8.380 nan 0.000 0.431 118 K N 1.310 121.782 120.400 0.120 0.000 2.057 118 K HA -0.033 4.290 4.320 0.004 0.000 0.206 118 K C 2.104 178.688 176.600 -0.026 0.000 1.050 118 K CA 0.371 56.753 56.287 0.158 0.000 0.935 118 K CB -0.873 31.822 32.500 0.326 0.000 0.715 118 K HN 0.215 nan 8.250 nan 0.000 0.439 119 L N 0.658 121.851 121.223 -0.050 0.000 2.012 119 L HA -0.137 4.205 4.340 0.004 0.000 0.210 119 L C 2.204 178.887 176.870 -0.311 0.000 1.073 119 L CA 2.036 56.582 54.840 -0.491 0.000 0.748 119 L CB -0.845 41.194 42.059 -0.034 0.000 0.891 119 L HN 0.268 nan 8.230 nan 0.000 0.431 120 G N -0.686 108.052 108.800 -0.103 0.000 2.446 120 G HA2 -0.223 3.739 3.960 0.004 0.000 0.217 120 G HA3 -0.223 3.739 3.960 0.004 0.000 0.217 120 G C 0.583 175.428 174.900 -0.093 0.000 1.168 120 G CA 0.658 45.719 45.100 -0.064 0.000 0.771 120 G HN 0.376 nan 8.290 nan 0.000 0.551 124 K N 1.640 121.957 120.400 -0.138 0.000 2.057 124 K HA 0.091 4.414 4.320 0.004 0.000 0.207 124 K C 2.225 178.711 176.600 -0.190 0.000 1.049 124 K CA 1.391 57.606 56.287 -0.120 0.000 0.931 124 K CB -0.315 32.134 32.500 -0.086 0.000 0.714 124 K HN 0.436 nan 8.250 nan 0.000 0.440 125 A N 1.015 123.632 122.820 -0.340 0.000 1.902 125 A HA -0.113 4.210 4.320 0.004 0.000 0.217 125 A C 2.372 179.702 177.584 -0.423 0.000 1.181 125 A CA 1.341 53.077 52.037 -0.501 0.000 0.623 125 A CB -0.601 17.713 19.000 -1.144 0.000 0.818 125 A HN 0.070 nan 8.150 nan 0.000 0.443 126 V N -0.343 119.329 119.914 -0.403 0.000 2.358 126 V HA -0.204 3.918 4.120 0.004 0.000 0.246 126 V C 2.740 178.772 176.094 -0.103 0.000 1.047 126 V CA 2.416 64.598 62.300 -0.196 0.000 1.035 126 V CB -1.131 30.609 31.823 -0.138 0.000 0.658 126 V HN 0.606 nan 8.190 nan 0.000 0.452 127 T N -0.434 114.058 114.554 -0.103 0.000 2.674 127 T HA -0.200 4.153 4.350 0.004 0.000 0.265 127 T C 1.989 176.676 174.700 -0.021 0.000 1.039 127 T CA 2.157 64.234 62.100 -0.038 0.000 1.150 127 T CB -0.407 68.453 68.868 -0.013 0.000 0.864 127 T HN 0.534 nan 8.240 nan 0.000 0.427 128 T N 2.502 117.018 114.554 -0.063 0.000 2.635 128 T HA -0.040 4.313 4.350 0.004 0.000 0.267 128 T C 1.991 176.653 174.700 -0.064 0.000 1.040 128 T CA 1.115 63.172 62.100 -0.071 0.000 1.156 128 T CB -0.542 68.268 68.868 -0.097 0.000 0.863 128 T HN 0.230 nan 8.240 nan 0.000 0.430 129 L N 0.468 121.665 121.223 -0.043 0.000 2.056 129 L HA 0.032 4.374 4.340 0.004 0.000 0.207 129 L C 3.016 179.952 176.870 0.111 0.000 1.078 129 L CA 1.319 56.176 54.840 0.028 0.000 0.749 129 L CB -0.898 41.227 42.059 0.112 0.000 0.901 129 L HN 0.355 nan 8.230 nan 0.000 0.433 130 G N -0.061 108.793 108.800 0.091 0.000 2.402 130 G HA2 -0.189 3.773 3.960 0.004 0.000 0.216 130 G HA3 -0.189 3.773 3.960 0.004 0.000 0.216 130 G C 1.642 176.653 174.900 0.186 0.000 1.162 130 G CA 0.463 45.641 45.100 0.130 0.000 0.777 130 G HN 0.193 nan 8.290 nan 0.000 0.539 131 L N 0.681 121.987 121.223 0.138 0.000 2.046 131 L HA -0.093 4.250 4.340 0.004 0.000 0.208 131 L C 3.436 180.476 176.870 0.283 0.000 1.077 131 L CA 1.100 56.070 54.840 0.218 0.000 0.747 131 L CB -0.396 41.748 42.059 0.142 0.000 0.896 131 L HN 0.316 nan 8.230 nan 0.000 0.432 132 A N -0.695 122.181 122.820 0.093 0.000 1.902 132 A HA -0.305 4.017 4.320 0.004 0.000 0.217 132 A C 2.192 179.864 177.584 0.146 0.000 1.181 132 A CA 1.767 53.779 52.037 -0.041 0.000 0.623 132 A CB -0.971 17.691 19.000 -0.563 0.000 0.818 132 A HN 0.503 nan 8.150 nan 0.000 0.443 133 Y N -1.234 119.170 120.300 0.173 0.000 2.165 133 Y HA -0.287 4.266 4.550 0.004 0.000 0.286 133 Y C 2.220 178.222 175.900 0.171 0.000 1.155 133 Y CA 2.093 60.335 58.100 0.236 0.000 1.164 133 Y CB -0.677 37.904 38.460 0.202 0.000 0.978 133 Y HN 0.422 nan 8.280 nan 0.000 0.513 134 Y N -0.340 119.896 120.300 -0.106 0.000 2.128 134 Y HA -0.278 4.275 4.550 0.004 0.000 0.284 134 Y C 1.877 177.546 175.900 -0.385 0.000 1.154 134 Y CA 2.016 59.937 58.100 -0.299 0.000 1.149 134 Y CB -0.984 37.317 38.460 -0.264 0.000 0.976 134 Y HN 0.176 nan 8.280 nan 0.000 0.505 135 F N -0.681 119.148 119.950 -0.201 0.000 2.293 135 F HA -0.089 4.441 4.527 0.005 0.000 0.297 135 F C 2.711 178.376 175.800 -0.226 0.000 1.089 135 F CA 1.411 59.251 58.000 -0.266 0.000 1.377 135 F CB -0.467 38.449 39.000 -0.141 0.000 1.051 135 F HN 0.170 nan 8.300 nan 0.000 0.511 136 S N -1.431 114.266 115.700 -0.005 0.000 2.497 136 S HA 0.310 4.782 4.470 0.004 0.000 0.221 136 S C 1.888 176.436 174.600 -0.086 0.000 1.037 136 S CA 0.459 58.667 58.200 0.014 0.000 0.920 136 S CB 0.131 63.433 63.200 0.169 0.000 0.800 136 S HN 0.463 nan 8.310 nan 0.000 0.505 137 G N 1.653 110.287 108.800 -0.276 0.000 2.175 137 G HA2 -0.265 3.697 3.960 0.004 0.000 0.265 137 G HA3 -0.265 3.697 3.960 0.004 0.000 0.265 137 G C -0.210 174.645 174.900 -0.075 0.000 0.979 137 G CA 0.416 45.301 45.100 -0.359 0.000 0.663 137 G HN 0.642 nan 8.290 nan 0.000 0.533 138 D N 0.713 121.158 120.400 0.076 0.000 2.338 138 D HA 0.288 4.930 4.640 0.004 0.000 0.255 138 D C 1.594 178.041 176.300 0.244 0.000 1.237 138 D CA -0.401 53.662 54.000 0.104 0.000 0.883 138 D CB 0.504 41.293 40.800 -0.018 0.000 1.087 138 D HN 0.293 nan 8.370 nan 0.000 0.485 139 E N 3.389 123.716 120.200 0.210 0.000 2.209 139 E HA -0.217 4.135 4.350 0.004 0.000 0.196 139 E C 1.753 178.396 176.600 0.071 0.000 0.993 139 E CA 0.712 57.230 56.400 0.197 0.000 0.819 139 E CB 0.005 29.771 29.700 0.110 0.000 0.745 139 E HN 0.694 nan 8.360 nan 0.000 0.477 140 K N 0.134 120.500 120.400 -0.058 0.000 2.152 140 K HA -0.175 4.147 4.320 0.004 0.000 0.206 140 K C 1.692 178.274 176.600 -0.031 0.000 1.048 140 K CA 1.287 57.505 56.287 -0.116 0.000 0.933 140 K CB -0.413 31.941 32.500 -0.244 0.000 0.721 140 K HN 0.081 nan 8.250 nan 0.000 0.447 141 Y N 1.383 121.774 120.300 0.152 0.000 2.263 141 Y HA 0.075 4.627 4.550 0.004 0.000 0.292 141 Y C 2.832 178.814 175.900 0.137 0.000 1.130 141 Y CA 0.551 58.747 58.100 0.159 0.000 1.179 141 Y CB -0.702 37.876 38.460 0.197 0.000 0.998 141 Y HN 0.202 nan 8.280 nan 0.000 0.532 142 A N -0.253 122.704 122.820 0.228 0.000 1.930 142 A HA -0.194 4.128 4.320 0.004 0.000 0.217 142 A C 2.251 179.881 177.584 0.076 0.000 1.175 142 A CA 1.537 53.598 52.037 0.040 0.000 0.627 142 A CB -0.576 18.216 19.000 -0.347 0.000 0.815 142 A HN 0.367 nan 8.150 nan 0.000 0.443 143 Q N 0.169 120.007 119.800 0.064 0.000 2.084 143 Q HA -0.221 4.121 4.340 0.004 0.000 0.202 143 Q C 1.998 178.054 176.000 0.092 0.000 0.978 143 Q CA 2.217 58.053 55.803 0.054 0.000 0.844 143 Q CB -0.175 28.580 28.738 0.028 0.000 0.898 143 Q HN 0.599 nan 8.270 nan 0.000 0.426 144 K N 0.080 120.567 120.400 0.145 0.000 2.103 144 K HA 0.016 4.338 4.320 0.004 0.000 0.204 144 K C 1.880 178.673 176.600 0.321 0.000 1.052 144 K CA 1.245 57.652 56.287 0.199 0.000 0.945 144 K CB -0.438 32.216 32.500 0.256 0.000 0.722 144 K HN 0.187 nan 8.250 nan 0.000 0.443 145 A N 0.175 123.174 122.820 0.300 0.000 1.902 145 A HA -0.115 4.207 4.320 0.004 0.000 0.217 145 A C 2.254 179.999 177.584 0.270 0.000 1.181 145 A CA 1.859 54.076 52.037 0.301 0.000 0.623 145 A CB -0.811 18.306 19.000 0.194 0.000 0.818 145 A HN 0.130 nan 8.150 nan 0.000 0.443 146 V N 0.594 120.617 119.914 0.181 0.000 2.490 146 V HA -0.230 3.892 4.120 0.004 0.000 0.250 146 V C 2.357 178.503 176.094 0.087 0.000 1.061 146 V CA 2.334 64.689 62.300 0.092 0.000 1.064 146 V CB -0.746 31.084 31.823 0.011 0.000 0.670 146 V HN 0.669 nan 8.190 nan 0.000 0.461 147 D N -0.018 120.435 120.400 0.089 0.000 2.097 147 D HA -0.182 4.461 4.640 0.004 0.000 0.195 147 D C 1.961 178.285 176.300 0.040 0.000 0.989 147 D CA 1.526 55.536 54.000 0.018 0.000 0.827 147 D CB -0.227 40.543 40.800 -0.050 0.000 0.966 147 D HN 0.373 nan 8.370 nan 0.000 0.456 148 F N 0.462 120.454 119.950 0.070 0.000 2.091 148 F HA -0.127 4.402 4.527 0.004 0.000 0.299 148 F C 2.491 178.374 175.800 0.138 0.000 1.103 148 F CA 0.952 59.007 58.000 0.092 0.000 1.228 148 F CB -0.426 38.616 39.000 0.070 0.000 0.984 148 F HN 0.013 nan 8.300 nan 0.000 0.477 149 L N -0.545 120.883 121.223 0.342 0.000 2.056 149 L HA -0.234 4.108 4.340 0.004 0.000 0.207 149 L C 2.270 179.302 176.870 0.269 0.000 1.078 149 L CA 0.963 56.008 54.840 0.341 0.000 0.749 149 L CB -0.717 41.451 42.059 0.181 0.000 0.901 149 L HN 0.135 nan 8.230 nan 0.000 0.433 150 N N -0.068 118.713 118.700 0.135 0.000 2.043 150 N HA -0.165 4.578 4.740 0.004 0.000 0.193 150 N C 1.876 177.431 175.510 0.074 0.000 1.037 150 N CA 1.409 54.503 53.050 0.073 0.000 0.851 150 N CB -0.529 37.971 38.487 0.021 0.000 1.027 150 N HN 0.100 nan 8.380 nan 0.000 0.422 151 V N 0.383 120.342 119.914 0.075 0.000 2.343 151 V HA -0.181 3.942 4.120 0.004 0.000 0.247 151 V C 2.087 178.191 176.094 0.017 0.000 1.051 151 V CA 1.232 63.553 62.300 0.036 0.000 1.036 151 V CB -0.401 31.435 31.823 0.021 0.000 0.654 151 V HN 0.491 nan 8.190 nan 0.000 0.451 152 W N -0.459 120.775 121.300 -0.111 0.000 2.443 152 W HA -0.076 4.586 4.660 0.004 0.000 0.296 152 W C 2.031 178.231 176.519 -0.532 0.000 1.202 152 W CA 1.400 58.535 57.345 -0.350 0.000 1.312 152 W CB -0.056 29.079 29.460 -0.541 0.000 1.120 152 W HN 0.333 nan 8.180 nan 0.000 0.536 153 F N -0.822 119.091 119.950 -0.062 0.000 2.637 153 F HA 0.155 4.684 4.527 0.004 0.000 0.284 153 F C 2.061 177.806 175.800 -0.092 0.000 1.105 153 F CA 0.690 58.545 58.000 -0.242 0.000 1.356 153 F CB -0.580 38.169 39.000 -0.419 0.000 1.096 153 F HN -0.319 nan 8.300 nan 0.000 0.616 154 L N -1.537 119.764 121.223 0.129 0.000 2.577 154 L HA 0.215 4.558 4.340 0.004 0.000 0.225 154 L C -0.337 176.563 176.870 0.049 0.000 1.053 154 L CA -0.028 54.868 54.840 0.093 0.000 0.866 154 L CB -0.037 42.059 42.059 0.061 0.000 1.132 154 L HN -0.238 nan 8.230 nan 0.000 0.486 155 D N 1.328 121.745 120.400 0.030 0.000 2.390 155 D HA 0.179 4.822 4.640 0.004 0.000 0.249 155 D C 0.976 177.288 176.300 0.020 0.000 1.144 155 D CA 0.366 54.375 54.000 0.014 0.000 0.880 155 D CB 1.990 42.792 40.800 0.003 0.000 1.182 155 D HN 0.075 nan 8.370 nan 0.000 0.451 156 A N 3.914 126.740 122.820 0.010 0.000 1.940 156 A HA -0.233 4.090 4.320 0.004 0.000 0.219 156 A C 1.834 179.451 177.584 0.054 0.000 1.176 156 A CA 1.345 53.378 52.037 -0.006 0.000 0.631 156 A CB -0.211 18.776 19.000 -0.022 0.000 0.814 156 A HN 0.502 nan 8.150 nan 0.000 0.446 157 K N -1.085 119.355 120.400 0.067 0.000 2.211 157 K HA -0.070 4.252 4.320 0.004 0.000 0.203 157 K C 1.419 178.101 176.600 0.136 0.000 1.050 157 K CA 1.599 57.944 56.287 0.098 0.000 0.945 157 K CB -0.046 32.469 32.500 0.025 0.000 0.732 157 K HN 0.739 nan 8.250 nan 0.000 0.451 158 T N -2.105 112.503 114.554 0.090 0.000 3.087 158 T HA 0.094 4.447 4.350 0.004 0.000 0.283 158 T C 0.388 175.021 174.700 -0.113 0.000 0.956 158 T CA -0.675 61.381 62.100 -0.074 0.000 0.894 158 T CB 0.128 68.930 68.868 -0.109 0.000 1.160 158 T HN 0.094 nan 8.240 nan 0.000 0.532 162 P HA 0.201 nan 4.420 nan 0.000 0.219 162 P C -1.179 175.732 177.300 -0.649 0.000 1.832 162 P CA 0.400 62.914 63.100 -0.977 0.000 1.014 162 P CB -0.755 30.094 31.700 -1.419 0.000 1.939 163 H N -0.976 117.681 119.070 -0.689 0.000 3.003 163 H HA 0.528 5.087 4.556 0.004 0.000 0.327 163 H C -1.341 173.418 175.328 -0.949 0.000 1.353 163 H CA -1.002 54.257 56.048 -1.315 0.000 1.142 163 H CB 0.243 29.069 29.762 -1.560 0.000 1.864 163 H HN -0.156 nan 8.280 nan 0.000 0.529 164 L N 1.829 122.309 121.223 -1.239 0.000 3.186 164 L HA 0.294 4.636 4.340 0.004 0.000 0.292 164 L C 1.133 178.043 176.870 0.065 0.000 1.303 164 L CA 0.045 54.688 54.840 -0.328 0.000 0.940 164 L CB 0.636 42.643 42.059 -0.088 0.000 1.358 164 L HN 0.937 nan 8.230 nan 0.000 0.581 165 T N -1.093 113.588 114.554 0.211 0.000 2.803 165 T HA -0.182 4.170 4.350 0.004 0.000 0.269 165 T C 0.784 175.309 174.700 -0.291 0.000 1.052 165 T CA 1.848 63.999 62.100 0.084 0.000 1.136 165 T CB -0.254 68.558 68.868 -0.094 0.000 0.864 165 T HN 0.281 nan 8.240 nan 0.000 0.467 166 Y N 0.691 121.111 120.300 0.200 0.000 2.681 166 Y HA 0.472 5.025 4.550 0.004 0.000 0.267 166 Y C 1.351 177.319 175.900 0.113 0.000 1.166 166 Y CA -1.291 56.878 58.100 0.114 0.000 1.209 166 Y CB 0.028 38.523 38.460 0.059 0.000 1.161 166 Y HN 0.082 nan 8.280 nan 0.000 0.534 167 G N 0.190 109.149 108.800 0.265 0.000 2.378 167 G HA2 0.214 4.176 3.960 0.004 0.000 0.255 167 G HA3 0.214 4.176 3.960 0.004 0.000 0.255 167 G C 0.083 175.090 174.900 0.178 0.000 1.270 167 G CA -0.221 45.064 45.100 0.308 0.000 0.876 167 G HN 0.510 nan 8.290 nan 0.000 0.521 168 Q N 0.173 120.058 119.800 0.143 0.000 2.439 168 Q HA -0.211 4.131 4.340 0.004 0.000 0.325 168 Q C 1.028 177.022 176.000 -0.011 0.000 1.372 168 Q CA 0.690 56.532 55.803 0.064 0.000 0.909 168 Q CB -1.879 26.911 28.738 0.087 0.000 1.167 168 Q HN 1.008 nan 8.270 nan 0.000 0.418 169 T N -2.011 112.540 114.554 -0.005 0.000 2.906 169 T HA 0.424 4.777 4.350 0.004 0.000 0.320 169 T C 0.377 174.991 174.700 -0.145 0.000 1.088 169 T CA -0.125 61.942 62.100 -0.055 0.000 1.120 169 T CB 0.834 69.696 68.868 -0.011 0.000 1.000 169 T HN 0.318 nan 8.240 nan 0.000 0.550 170 I N 2.664 123.101 120.570 -0.221 0.000 2.512 170 I HA 0.337 4.509 4.170 0.004 0.000 0.287 170 I C -2.562 173.369 176.117 -0.310 0.000 1.069 170 I CA -2.880 58.232 61.300 -0.313 0.000 1.056 170 I CB 2.472 40.127 38.000 -0.576 0.000 1.229 170 I HN 0.446 nan 8.210 nan 0.000 0.429 171 P HA 0.062 nan 4.420 nan 0.000 0.261 171 P C 0.888 178.005 177.300 -0.306 0.000 1.183 171 P CA 0.875 63.665 63.100 -0.517 0.000 0.761 171 P CB 0.498 31.512 31.700 -1.143 0.000 0.785 172 G N 2.107 110.809 108.800 -0.163 0.000 2.179 172 G HA2 -0.254 3.708 3.960 0.004 0.000 0.260 172 G HA3 -0.254 3.708 3.960 0.004 0.000 0.260 172 G C 0.070 174.937 174.900 -0.054 0.000 0.977 172 G CA 0.031 45.093 45.100 -0.062 0.000 0.641 172 G HN 0.544 nan 8.290 nan 0.000 0.533 173 K N -0.593 119.741 120.400 -0.110 0.000 2.395 173 K HA 0.554 4.877 4.320 0.004 0.000 0.247 173 K C 0.505 177.035 176.600 -0.118 0.000 0.973 173 K CA -0.709 55.506 56.287 -0.120 0.000 0.828 173 K CB 1.049 33.416 32.500 -0.222 0.000 1.272 173 K HN -0.000 nan 8.250 nan 0.000 0.439 174 N N 1.569 120.213 118.700 -0.095 0.000 2.708 174 N HA -0.196 4.546 4.740 0.004 0.000 0.251 174 N C -1.150 174.334 175.510 -0.043 0.000 1.123 174 N CA 1.225 54.229 53.050 -0.075 0.000 0.739 174 N CB -1.097 37.328 38.487 -0.105 0.000 1.113 174 N HN 0.795 nan 8.380 nan 0.000 0.561 175 K N -1.166 119.214 120.400 -0.032 0.000 3.077 175 K HA -0.166 4.157 4.320 0.004 0.000 0.264 175 K C 0.880 177.487 176.600 0.011 0.000 1.008 175 K CA 0.917 57.198 56.287 -0.010 0.000 0.740 175 K CB -1.804 30.694 32.500 -0.002 0.000 1.273 175 K HN 0.907 nan 8.250 nan 0.000 0.477 179 R N -1.819 118.692 120.500 0.018 0.000 2.752 179 R HA 0.662 5.004 4.340 0.004 0.000 0.271 179 R C 1.079 177.409 176.300 0.050 0.000 1.026 179 R CA -0.182 55.919 56.100 0.002 0.000 0.901 179 R CB 1.028 31.300 30.300 -0.047 0.000 1.243 179 R HN 1.150 nan 8.270 nan 0.000 0.463 180 G N 0.680 109.490 108.800 0.016 0.000 2.469 180 G HA2 -0.346 3.616 3.960 0.004 0.000 0.219 180 G HA3 -0.346 3.616 3.960 0.004 0.000 0.219 180 G C 1.395 176.336 174.900 0.069 0.000 1.150 180 G CA 1.171 46.297 45.100 0.044 0.000 0.763 180 G HN 0.762 nan 8.290 nan 0.000 0.561 181 A N 0.780 123.565 122.820 -0.059 0.000 2.042 181 A HA 0.204 4.526 4.320 0.004 0.000 0.222 181 A C 1.949 179.653 177.584 0.199 0.000 1.167 181 A CA 1.629 53.595 52.037 -0.118 0.000 0.649 181 A CB -1.028 17.854 19.000 -0.197 0.000 0.809 181 A HN 0.787 nan 8.150 nan 0.000 0.457 185 D N 1.585 122.084 120.400 0.166 0.000 2.190 185 D HA -0.056 4.587 4.640 0.004 0.000 0.200 185 D C 1.853 178.104 176.300 -0.081 0.000 0.992 185 D CA 2.309 56.359 54.000 0.083 0.000 0.854 185 D CB -0.142 40.727 40.800 0.115 0.000 0.936 185 D HN 0.677 nan 8.370 nan 0.000 0.462 186 I N -3.029 117.437 120.570 -0.173 0.000 3.904 186 I HA 0.168 4.340 4.170 0.004 0.000 0.333 186 I C 1.580 177.549 176.117 -0.248 0.000 1.361 186 I CA -0.448 60.528 61.300 -0.541 0.000 1.116 186 I CB -0.251 37.284 38.000 -0.775 0.000 1.028 186 I HN -0.205 nan 8.210 nan 0.000 0.398 187 Y N 2.916 123.160 120.300 -0.094 0.000 2.193 187 Y HA -0.321 4.231 4.550 0.004 0.000 0.285 187 Y C 2.759 178.668 175.900 0.014 0.000 1.166 187 Y CA 2.063 60.140 58.100 -0.038 0.000 1.181 187 Y CB -0.065 38.333 38.460 -0.103 0.000 0.976 187 Y HN 0.495 nan 8.280 nan 0.000 0.520 188 S N -0.642 115.129 115.700 0.119 0.000 2.500 188 S HA -0.188 4.284 4.470 0.004 0.000 0.239 188 S C 1.712 176.427 174.600 0.192 0.000 0.989 188 S CA 0.834 59.109 58.200 0.125 0.000 0.951 188 S CB -1.114 62.163 63.200 0.129 0.000 0.759 188 S HN 0.362 nan 8.310 nan 0.000 0.523 189 F N 3.491 123.452 119.950 0.019 0.000 2.333 189 F HA -0.025 4.504 4.527 0.004 0.000 0.300 189 F C 2.854 178.628 175.800 -0.043 0.000 1.083 189 F CA 0.604 58.627 58.000 0.038 0.000 1.395 189 F CB -1.857 37.262 39.000 0.198 0.000 1.056 189 F HN 0.489 nan 8.300 nan 0.000 0.529 190 T N -2.078 112.517 114.554 0.069 0.000 2.684 190 T HA -0.216 4.136 4.350 0.004 0.000 0.267 190 T C 1.128 175.678 174.700 -0.250 0.000 1.036 190 T CA 0.903 62.898 62.100 -0.175 0.000 1.148 190 T CB -0.391 68.179 68.868 -0.496 0.000 0.863 190 T HN 0.351 nan 8.240 nan 0.000 0.436 194 D N 2.663 122.805 120.400 -0.430 0.000 2.144 194 D HA 0.011 4.654 4.640 0.004 0.000 0.199 194 D C 1.248 177.393 176.300 -0.258 0.000 0.984 194 D CA 1.392 55.167 54.000 -0.375 0.000 0.834 194 D CB -0.144 40.297 40.800 -0.599 0.000 0.955 194 D HN 0.393 nan 8.370 nan 0.000 0.465 201 N N 1.724 120.446 118.700 0.037 0.000 2.398 201 N HA 0.000 4.742 4.740 0.004 0.000 0.188 201 N C 0.448 176.021 175.510 0.105 0.000 1.122 201 N CA 0.582 53.688 53.050 0.093 0.000 0.866 201 N CB 0.324 38.886 38.487 0.125 0.000 0.970 201 N HN 0.158 nan 8.380 nan 0.000 0.462 202 S N 0.155 115.829 115.700 -0.044 0.000 2.584 202 S HA 0.149 4.621 4.470 0.004 0.000 0.270 202 S C 1.242 175.822 174.600 -0.035 0.000 1.346 202 S CA -0.298 57.779 58.200 -0.204 0.000 1.018 202 S CB 1.454 64.226 63.200 -0.712 0.000 0.899 202 S HN 0.050 nan 8.310 nan 0.000 0.542 203 K N 1.308 121.700 120.400 -0.013 0.000 2.097 203 K HA -0.020 4.303 4.320 0.004 0.000 0.205 203 K C 2.398 179.002 176.600 0.007 0.000 1.050 203 K CA 1.210 57.504 56.287 0.013 0.000 0.938 203 K CB -0.567 31.945 32.500 0.020 0.000 0.718 203 K HN 0.737 nan 8.250 nan 0.000 0.442 204 A N 1.088 123.902 122.820 -0.010 0.000 1.930 204 A HA -0.096 4.227 4.320 0.004 0.000 0.217 204 A C 0.864 178.454 177.584 0.009 0.000 1.175 204 A CA 0.641 52.676 52.037 -0.003 0.000 0.627 204 A CB -0.346 18.653 19.000 -0.002 0.000 0.815 204 A HN 0.271 nan 8.150 nan 0.000 0.443 205 F N 2.874 122.774 119.950 -0.084 0.000 2.515 205 F HA 0.286 4.815 4.527 0.004 0.000 0.353 205 F C 1.095 176.872 175.800 -0.039 0.000 1.213 205 F CA -0.135 57.829 58.000 -0.061 0.000 1.194 205 F CB -0.111 38.839 39.000 -0.083 0.000 1.488 205 F HN 0.189 nan 8.300 nan 0.000 0.619 206 T N 2.429 116.957 114.554 -0.042 0.000 2.824 206 T HA 0.318 4.671 4.350 0.004 0.000 0.277 206 T C -1.702 173.001 174.700 0.005 0.000 0.975 206 T CA -1.703 60.395 62.100 -0.004 0.000 0.966 206 T CB 1.231 70.073 68.868 -0.043 0.000 1.054 206 T HN 0.182 nan 8.240 nan 0.000 0.533 207 P HA -0.036 nan 4.420 nan 0.000 0.218 207 P C 1.465 178.754 177.300 -0.018 0.000 1.148 207 P CA 1.027 64.138 63.100 0.018 0.000 0.822 207 P CB 0.076 31.784 31.700 0.015 0.000 0.784 208 K N -0.161 120.214 120.400 -0.042 0.000 2.057 208 K HA -0.091 4.231 4.320 0.004 0.000 0.206 208 K C 1.792 178.334 176.600 -0.097 0.000 1.050 208 K CA 1.168 57.424 56.287 -0.053 0.000 0.935 208 K CB -0.492 31.980 32.500 -0.047 0.000 0.715 208 K HN -0.114 nan 8.250 nan 0.000 0.439 209 V N 1.704 121.506 119.914 -0.188 0.000 2.343 209 V HA -0.242 3.880 4.120 0.004 0.000 0.247 209 V C 2.419 178.318 176.094 -0.324 0.000 1.051 209 V CA 2.017 64.109 62.300 -0.348 0.000 1.036 209 V CB -0.465 30.971 31.823 -0.645 0.000 0.654 209 V HN 0.407 nan 8.190 nan 0.000 0.451 210 K N 0.437 120.715 120.400 -0.204 0.000 2.026 210 K HA -0.254 4.068 4.320 0.004 0.000 0.208 210 K C 2.311 178.936 176.600 0.041 0.000 1.048 210 K CA 1.948 58.291 56.287 0.093 0.000 0.929 210 K CB -0.190 32.453 32.500 0.238 0.000 0.713 210 K HN 0.380 nan 8.250 nan 0.000 0.439 211 K N 0.184 120.583 120.400 -0.000 0.000 2.057 211 K HA -0.079 4.243 4.320 0.004 0.000 0.207 211 K C 0.999 177.614 176.600 0.024 0.000 1.049 211 K CA 1.270 57.558 56.287 0.002 0.000 0.931 211 K CB -0.462 32.035 32.500 -0.005 0.000 0.714 211 K HN 0.276 nan 8.250 nan 0.000 0.440 215 E N 1.150 121.437 120.200 0.146 0.000 2.072 215 E HA -0.138 4.215 4.350 0.004 0.000 0.191 215 E C 1.374 178.070 176.600 0.161 0.000 0.985 215 E CA 1.621 58.094 56.400 0.123 0.000 0.801 215 E CB -0.097 29.657 29.700 0.090 0.000 0.750 215 E HN 0.354 nan 8.360 nan 0.000 0.452 216 W N -0.434 120.880 121.300 0.023 0.000 2.355 216 W HA -0.184 4.478 4.660 0.004 0.000 0.309 216 W C 1.733 178.187 176.519 -0.109 0.000 1.206 216 W CA 1.804 59.118 57.345 -0.052 0.000 1.284 216 W CB -0.463 28.927 29.460 -0.116 0.000 1.145 216 W HN 0.086 nan 8.180 nan 0.000 0.502 217 F N 0.009 120.170 119.950 0.352 0.000 2.234 217 F HA -0.173 4.357 4.527 0.004 0.000 0.299 217 F C 2.502 178.356 175.800 0.090 0.000 1.087 217 F CA 1.890 60.021 58.000 0.218 0.000 1.340 217 F CB -1.057 38.104 39.000 0.267 0.000 1.031 217 F HN -0.280 nan 8.300 nan 0.000 0.500 218 T N -0.675 114.008 114.554 0.215 0.000 2.746 218 T HA -0.214 4.139 4.350 0.004 0.000 0.267 218 T C 1.929 176.662 174.700 0.055 0.000 1.039 218 T CA 1.426 63.601 62.100 0.124 0.000 1.142 218 T CB -0.264 68.655 68.868 0.084 0.000 0.866 218 T HN 0.316 nan 8.240 nan 0.000 0.444 219 Q N 0.111 119.891 119.800 -0.033 0.000 2.084 219 Q HA -0.037 4.305 4.340 0.004 0.000 0.202 219 Q C 2.355 178.295 176.000 -0.101 0.000 0.978 219 Q CA 0.981 56.730 55.803 -0.090 0.000 0.844 219 Q CB -0.343 28.285 28.738 -0.183 0.000 0.898 219 Q HN 0.314 nan 8.270 nan 0.000 0.426 220 L N 0.292 121.358 121.223 -0.261 0.000 2.012 220 L HA -0.177 4.166 4.340 0.004 0.000 0.210 220 L C 2.125 179.099 176.870 0.174 0.000 1.073 220 L CA 1.512 56.261 54.840 -0.153 0.000 0.748 220 L CB -0.519 41.313 42.059 -0.378 0.000 0.891 220 L HN -0.009 nan 8.230 nan 0.000 0.431 221 V N -0.223 119.799 119.914 0.181 0.000 2.332 221 V HA -0.305 3.817 4.120 0.004 0.000 0.248 221 V C 2.514 178.703 176.094 0.158 0.000 1.055 221 V CA 2.060 64.484 62.300 0.208 0.000 1.038 221 V CB -0.701 31.246 31.823 0.206 0.000 0.651 221 V HN 0.519 nan 8.190 nan 0.000 0.450 222 E N -1.262 119.015 120.200 0.130 0.000 2.085 222 E HA -0.226 4.127 4.350 0.004 0.000 0.194 222 E C 1.139 177.818 176.600 0.132 0.000 0.994 222 E CA 1.264 57.727 56.400 0.105 0.000 0.801 222 E CB -0.088 29.660 29.700 0.081 0.000 0.743 222 E HN 0.688 nan 8.360 nan 0.000 0.453 226 T N -2.732 111.733 114.554 -0.148 0.000 2.987 226 T HA 0.179 4.532 4.350 0.004 0.000 0.248 226 T C 0.970 175.513 174.700 -0.261 0.000 0.997 226 T CA 0.468 62.471 62.100 -0.161 0.000 1.013 226 T CB 0.605 69.415 68.868 -0.096 0.000 1.077 226 T HN 0.046 nan 8.240 nan 0.000 0.483 227 S N 3.218 118.613 115.700 -0.509 0.000 2.564 227 S HA 0.290 4.762 4.470 0.004 0.000 0.278 227 S C -1.251 173.115 174.600 -0.389 0.000 1.333 227 S CA -1.287 56.573 58.200 -0.567 0.000 1.048 227 S CB 1.101 63.510 63.200 -1.319 0.000 0.900 227 S HN 0.159 nan 8.310 nan 0.000 0.505 228 P HA -0.035 nan 4.420 nan 0.000 0.221 228 P C 1.465 178.669 177.300 -0.161 0.000 1.150 228 P CA 0.621 63.620 63.100 -0.169 0.000 0.800 228 P CB -0.083 31.553 31.700 -0.107 0.000 0.787 229 V N 1.011 120.834 119.914 -0.153 0.000 2.323 229 V HA -0.175 3.947 4.120 0.004 0.000 0.244 229 V C 2.817 178.848 176.094 -0.105 0.000 1.041 229 V CA 2.155 64.420 62.300 -0.058 0.000 1.025 229 V CB -1.683 30.209 31.823 0.114 0.000 0.656 229 V HN 0.093 nan 8.190 nan 0.000 0.451 230 A N 0.120 122.732 122.820 -0.346 0.000 1.933 230 A HA -0.105 4.218 4.320 0.004 0.000 0.218 230 A C 2.418 179.863 177.584 -0.231 0.000 1.175 230 A CA 1.983 53.855 52.037 -0.274 0.000 0.628 230 A CB -0.772 17.873 19.000 -0.592 0.000 0.814 230 A HN 0.570 nan 8.150 nan 0.000 0.444 231 A N -0.229 122.433 122.820 -0.265 0.000 1.940 231 A HA -0.217 4.105 4.320 0.004 0.000 0.219 231 A C 1.999 179.449 177.584 -0.223 0.000 1.176 231 A CA 1.876 53.764 52.037 -0.249 0.000 0.631 231 A CB -0.546 18.341 19.000 -0.189 0.000 0.814 231 A HN 0.708 nan 8.150 nan 0.000 0.446 232 E N -0.471 119.633 120.200 -0.161 0.000 2.085 232 E HA -0.273 4.080 4.350 0.004 0.000 0.194 232 E C 1.937 178.460 176.600 -0.129 0.000 0.994 232 E CA 1.540 57.867 56.400 -0.121 0.000 0.801 232 E CB -0.109 29.541 29.700 -0.082 0.000 0.743 232 E HN 0.641 nan 8.360 nan 0.000 0.453 233 E N 0.646 120.769 120.200 -0.128 0.000 2.072 233 E HA -0.216 4.136 4.350 0.004 0.000 0.191 233 E C 2.022 178.465 176.600 -0.263 0.000 0.985 233 E CA 1.368 57.719 56.400 -0.081 0.000 0.801 233 E CB -0.124 29.646 29.700 0.116 0.000 0.750 233 E HN 0.301 nan 8.360 nan 0.000 0.452 234 Q N 0.246 119.652 119.800 -0.656 0.000 2.135 234 Q HA -0.220 4.122 4.340 0.004 0.000 0.204 234 Q C 1.917 177.717 176.000 -0.334 0.000 0.981 234 Q CA 1.909 57.195 55.803 -0.862 0.000 0.856 234 Q CB -0.116 28.046 28.738 -0.960 0.000 0.902 234 Q HN 0.295 nan 8.270 nan 0.000 0.425 235 R N -0.533 119.831 120.500 -0.227 0.000 2.310 235 R HA 0.330 4.672 4.340 0.004 0.000 0.202 235 R C 0.269 176.523 176.300 -0.076 0.000 0.933 235 R CA 0.350 56.374 56.100 -0.128 0.000 1.054 235 R CB 0.001 30.236 30.300 -0.108 0.000 0.985 235 R HN 0.031 nan 8.270 nan 0.000 0.489 236 A N 1.958 124.742 122.820 -0.060 0.000 2.540 236 A HA 0.063 4.386 4.320 0.004 0.000 0.239 236 A C 0.314 177.906 177.584 0.014 0.000 1.061 236 A CA -0.129 51.907 52.037 -0.002 0.000 0.758 236 A CB 0.402 19.437 19.000 0.059 0.000 0.991 236 A HN 0.438 nan 8.150 nan 0.000 0.502 237 K N 0.940 121.349 120.400 0.016 0.000 2.426 237 K HA -0.022 4.301 4.320 0.004 0.000 0.193 237 K C 0.546 177.156 176.600 0.017 0.000 1.028 237 K CA 0.566 56.856 56.287 0.005 0.000 1.047 237 K CB 0.021 32.518 32.500 -0.004 0.000 0.821 237 K HN 0.902 nan 8.250 nan 0.000 0.513 238 N N 0.216 118.950 118.700 0.058 0.000 2.992 238 N HA -0.066 4.676 4.740 0.004 0.000 0.338 238 N C 0.599 176.175 175.510 0.111 0.000 1.376 238 N CA -0.244 52.846 53.050 0.068 0.000 0.778 238 N CB -0.578 37.949 38.487 0.066 0.000 1.232 238 N HN -0.127 nan 8.380 nan 0.000 0.581 239 N N -1.034 117.745 118.700 0.132 0.000 2.258 239 N HA -0.265 4.478 4.740 0.004 0.000 0.187 239 N C 1.220 176.828 175.510 0.164 0.000 1.012 239 N CA 1.560 54.710 53.050 0.167 0.000 0.870 239 N CB -0.579 38.087 38.487 0.297 0.000 0.977 239 N HN 0.458 nan 8.380 nan 0.000 0.434 240 H N -0.584 118.600 119.070 0.190 0.000 2.353 240 H HA 0.002 4.561 4.556 0.004 0.000 0.300 240 H C 2.193 177.626 175.328 0.175 0.000 1.090 240 H CA 1.699 57.862 56.048 0.193 0.000 1.327 240 H CB -0.511 29.349 29.762 0.162 0.000 1.383 240 H HN 0.558 nan 8.280 nan 0.000 0.508 241 G N 0.632 109.578 108.800 0.243 0.000 2.403 241 G HA2 -0.164 3.799 3.960 0.004 0.000 0.216 241 G HA3 -0.164 3.799 3.960 0.004 0.000 0.216 241 G C 1.926 176.942 174.900 0.194 0.000 1.154 241 G CA 0.356 45.555 45.100 0.166 0.000 0.784 241 G HN 0.304 nan 8.290 nan 0.000 0.538 242 L N 0.680 121.994 121.223 0.152 0.000 2.046 242 L HA 0.032 4.374 4.340 0.004 0.000 0.208 242 L C 3.150 180.185 176.870 0.276 0.000 1.077 242 L CA 1.694 56.643 54.840 0.182 0.000 0.747 242 L CB -0.207 41.914 42.059 0.102 0.000 0.896 242 L HN 0.256 nan 8.230 nan 0.000 0.432 243 A N -1.124 121.811 122.820 0.192 0.000 1.972 243 A HA -0.295 4.027 4.320 0.004 0.000 0.219 243 A C 2.135 179.851 177.584 0.221 0.000 1.169 243 A CA 1.606 53.721 52.037 0.130 0.000 0.635 243 A CB -1.048 17.884 19.000 -0.113 0.000 0.810 243 A HN 0.664 nan 8.150 nan 0.000 0.446 244 Y N 1.250 121.635 120.300 0.140 0.000 2.128 244 Y HA -0.273 4.280 4.550 0.004 0.000 0.284 244 Y C 1.834 177.778 175.900 0.072 0.000 1.154 244 Y CA 2.233 60.404 58.100 0.119 0.000 1.149 244 Y CB -0.231 38.300 38.460 0.119 0.000 0.976 244 Y HN 0.354 nan 8.280 nan 0.000 0.505 245 D N -0.487 120.090 120.400 0.295 0.000 2.117 245 D HA -0.176 4.466 4.640 0.004 0.000 0.197 245 D C 2.412 178.686 176.300 -0.044 0.000 0.987 245 D CA 1.736 55.846 54.000 0.182 0.000 0.829 245 D CB -0.501 40.532 40.800 0.388 0.000 0.961 245 D HN 0.318 nan 8.370 nan 0.000 0.460 246 V N 0.932 120.827 119.914 -0.032 0.000 2.287 246 V HA -0.276 3.846 4.120 0.004 0.000 0.248 246 V C 2.447 178.318 176.094 -0.371 0.000 1.053 246 V CA 1.685 63.876 62.300 -0.182 0.000 1.027 246 V CB -0.580 31.209 31.823 -0.055 0.000 0.646 246 V HN 0.245 nan 8.190 nan 0.000 0.447 247 Q N -0.773 118.765 119.800 -0.436 0.000 2.046 247 Q HA -0.189 4.153 4.340 0.004 0.000 0.200 247 Q C 2.332 177.764 176.000 -0.947 0.000 0.975 247 Q CA 1.610 56.899 55.803 -0.857 0.000 0.836 247 Q CB -0.342 28.064 28.738 -0.552 0.000 0.896 247 Q HN 0.523 nan 8.270 nan 0.000 0.428 248 L N 0.691 121.568 121.223 -0.578 0.000 2.042 248 L HA -0.196 4.147 4.340 0.004 0.000 0.210 248 L C 2.156 178.877 176.870 -0.248 0.000 1.076 248 L CA 1.909 56.524 54.840 -0.375 0.000 0.749 248 L CB -0.692 41.151 42.059 -0.360 0.000 0.893 248 L HN 0.143 nan 8.230 nan 0.000 0.432 249 T N -0.378 114.022 114.554 -0.257 0.000 2.674 249 T HA -0.147 4.205 4.350 0.004 0.000 0.265 249 T C 1.895 176.485 174.700 -0.184 0.000 1.039 249 T CA 1.378 63.370 62.100 -0.180 0.000 1.150 249 T CB -0.568 68.187 68.868 -0.188 0.000 0.864 249 T HN 0.522 nan 8.240 nan 0.000 0.427 250 A N 0.797 123.434 122.820 -0.305 0.000 1.902 250 A HA -0.090 4.233 4.320 0.004 0.000 0.217 250 A C 2.078 179.628 177.584 -0.056 0.000 1.181 250 A CA 1.433 53.325 52.037 -0.243 0.000 0.623 250 A CB -0.932 17.843 19.000 -0.375 0.000 0.818 250 A HN 0.542 nan 8.150 nan 0.000 0.443 251 Y N -0.276 119.992 120.300 -0.053 0.000 2.314 251 Y HA 0.092 4.644 4.550 0.004 0.000 0.293 251 Y C 2.893 178.839 175.900 0.076 0.000 1.129 251 Y CA -0.064 58.060 58.100 0.041 0.000 1.201 251 Y CB -1.352 37.239 38.460 0.219 0.000 0.999 251 Y HN 0.320 nan 8.280 nan 0.000 0.541 252 A N 0.417 123.326 122.820 0.149 0.000 1.883 252 A HA -0.151 4.171 4.320 0.004 0.000 0.217 252 A C 2.354 179.976 177.584 0.064 0.000 1.186 252 A CA 1.616 53.707 52.037 0.090 0.000 0.624 252 A CB -1.134 17.885 19.000 0.032 0.000 0.822 252 A HN 0.439 nan 8.150 nan 0.000 0.444 253 L N -2.329 118.917 121.223 0.040 0.000 2.056 253 L HA -0.177 4.165 4.340 0.004 0.000 0.207 253 L C 2.593 179.493 176.870 0.050 0.000 1.078 253 L CA 1.614 56.468 54.840 0.023 0.000 0.749 253 L CB -0.590 41.467 42.059 -0.004 0.000 0.901 253 L HN 0.567 nan 8.230 nan 0.000 0.433 254 Y N 1.191 121.455 120.300 -0.060 0.000 2.274 254 Y HA -0.242 4.310 4.550 0.004 0.000 0.290 254 Y C 2.662 178.540 175.900 -0.037 0.000 1.145 254 Y CA 1.740 59.782 58.100 -0.096 0.000 1.203 254 Y CB -0.403 37.926 38.460 -0.218 0.000 0.984 254 Y HN 0.258 nan 8.280 nan 0.000 0.533 255 T N -3.341 111.187 114.554 -0.043 0.000 3.144 255 T HA 0.343 4.695 4.350 0.004 0.000 0.249 255 T C 1.498 176.164 174.700 -0.058 0.000 1.089 255 T CA 0.413 62.470 62.100 -0.071 0.000 0.989 255 T CB -0.472 68.441 68.868 0.075 0.000 0.992 255 T HN 0.602 nan 8.240 nan 0.000 0.540 256 G N 1.701 110.467 108.800 -0.056 0.000 2.141 256 G HA2 -0.255 3.707 3.960 0.004 0.000 0.242 256 G HA3 -0.255 3.707 3.960 0.004 0.000 0.242 256 G C 0.111 175.004 174.900 -0.012 0.000 0.982 256 G CA -0.084 44.992 45.100 -0.040 0.000 0.662 256 G HN 0.633 nan 8.290 nan 0.000 0.527 257 N N 0.888 119.591 118.700 0.005 0.000 3.229 257 N HA 0.253 4.995 4.740 0.004 0.000 0.275 257 N C 1.335 176.850 175.510 0.010 0.000 1.225 257 N CA 0.174 53.232 53.050 0.014 0.000 1.119 257 N CB 0.324 38.830 38.487 0.030 0.000 1.392 257 N HN 0.623 nan 8.380 nan 0.000 0.520 258 Q N 0.384 120.185 119.800 0.002 0.000 2.167 258 Q HA -0.123 4.219 4.340 0.004 0.000 0.202 258 Q C 0.178 176.179 176.000 0.002 0.000 0.970 258 Q CA 1.332 57.135 55.803 -0.001 0.000 0.855 258 Q CB 0.362 29.098 28.738 -0.004 0.000 0.911 258 Q HN 0.404 nan 8.270 nan 0.000 0.438 259 D N 0.396 120.799 120.400 0.006 0.000 2.117 259 D HA -0.152 4.490 4.640 0.004 0.000 0.198 259 D C 1.795 178.102 176.300 0.012 0.000 0.982 259 D CA 0.644 54.649 54.000 0.009 0.000 0.828 259 D CB -0.161 40.645 40.800 0.011 0.000 0.967 259 D HN 0.224 nan 8.370 nan 0.000 0.464 260 L N 0.810 122.041 121.223 0.015 0.000 2.046 260 L HA 0.061 4.403 4.340 0.004 0.000 0.208 260 L C 1.082 177.957 176.870 0.009 0.000 1.077 260 L CA 0.876 55.727 54.840 0.019 0.000 0.747 260 L CB -0.920 41.155 42.059 0.027 0.000 0.896 260 L HN -0.088 nan 8.230 nan 0.000 0.432 264 T N 2.288 116.861 114.554 0.032 0.000 2.746 264 T HA -0.004 4.348 4.350 0.004 0.000 0.267 264 T C 1.799 176.534 174.700 0.058 0.000 1.039 264 T CA 1.651 63.782 62.100 0.053 0.000 1.142 264 T CB -0.143 68.743 68.868 0.030 0.000 0.866 264 T HN 0.210 nan 8.240 nan 0.000 0.444 265 I N 1.042 121.613 120.570 0.002 0.000 2.179 265 I HA -0.222 3.950 4.170 0.004 0.000 0.242 265 I C 2.803 178.949 176.117 0.047 0.000 1.088 265 I CA 1.437 62.724 61.300 -0.020 0.000 1.357 265 I CB -0.402 37.565 38.000 -0.054 0.000 1.051 265 I HN 0.269 nan 8.210 nan 0.000 0.409 266 Q N 0.339 120.163 119.800 0.040 0.000 2.170 266 Q HA -0.207 4.135 4.340 0.004 0.000 0.203 266 Q C 1.831 177.860 176.000 0.049 0.000 0.976 266 Q CA 1.273 57.102 55.803 0.044 0.000 0.858 266 Q CB -0.027 28.731 28.738 0.034 0.000 0.907 266 Q HN 0.553 nan 8.270 nan 0.000 0.433 267 E N -0.409 119.828 120.200 0.061 0.000 2.435 267 E HA -0.085 4.267 4.350 0.004 0.000 0.195 267 E C 1.298 177.921 176.600 0.039 0.000 1.029 267 E CA -0.027 56.399 56.400 0.044 0.000 0.865 267 E CB 0.040 29.768 29.700 0.046 0.000 0.833 267 E HN 0.268 nan 8.360 nan 0.000 0.510 268 F N 2.269 122.166 119.950 -0.089 0.000 2.134 268 F HA -0.070 4.460 4.527 0.004 0.000 0.299 268 F C -1.068 174.589 175.800 -0.239 0.000 1.097 268 F CA 1.039 58.968 58.000 -0.119 0.000 1.264 268 F CB -0.647 38.301 39.000 -0.087 0.000 1.001 268 F HN 0.001 nan 8.300 nan 0.000 0.479 269 P HA -0.162 nan 4.420 nan 0.000 0.215 269 P C 1.479 178.116 177.300 -1.105 0.000 1.157 269 P CA 1.784 64.423 63.100 -0.768 0.000 0.863 269 P CB -0.048 31.275 31.700 -0.628 0.000 0.787 270 E N -0.311 119.539 120.200 -0.582 0.000 2.072 270 E HA -0.174 4.178 4.350 0.004 0.000 0.191 270 E C 1.974 178.456 176.600 -0.196 0.000 0.985 270 E CA 1.104 57.353 56.400 -0.253 0.000 0.801 270 E CB -0.395 29.291 29.700 -0.022 0.000 0.750 270 E HN 0.295 nan 8.360 nan 0.000 0.452 271 K N 0.049 120.321 120.400 -0.212 0.000 2.155 271 K HA -0.073 4.250 4.320 0.004 0.000 0.203 271 K C 1.863 178.325 176.600 -0.231 0.000 1.052 271 K CA 0.860 57.050 56.287 -0.161 0.000 0.948 271 K CB 0.358 32.796 32.500 -0.102 0.000 0.728 271 K HN -0.105 nan 8.250 nan 0.000 0.448 272 R N -0.418 119.823 120.500 -0.432 0.000 2.191 272 R HA 0.174 4.516 4.340 0.004 0.000 0.187 272 R C 2.336 178.360 176.300 -0.460 0.000 1.078 272 R CA 0.287 56.082 56.100 -0.510 0.000 1.139 272 R CB -0.784 28.967 30.300 -0.915 0.000 1.120 272 R HN 0.115 nan 8.270 nan 0.000 0.536 273 L N 0.599 121.451 121.223 -0.619 0.000 2.017 273 L HA -0.070 4.273 4.340 0.004 0.000 0.208 273 L C 2.075 178.901 176.870 -0.073 0.000 1.073 273 L CA 1.367 55.990 54.840 -0.361 0.000 0.745 273 L CB -0.396 41.429 42.059 -0.390 0.000 0.894 273 L HN 0.009 nan 8.230 nan 0.000 0.432 274 F N -0.107 119.762 119.950 -0.136 0.000 2.558 274 F HA 0.081 4.610 4.527 0.004 0.000 0.298 274 F C 2.415 178.164 175.800 -0.085 0.000 1.119 274 F CA 0.249 58.195 58.000 -0.090 0.000 1.451 274 F CB -1.328 37.632 39.000 -0.066 0.000 1.091 274 F HN -0.017 nan 8.300 nan 0.000 0.563 275 A N -0.276 122.568 122.820 0.040 0.000 1.898 275 A HA -0.106 4.217 4.320 0.004 0.000 0.214 275 A C 2.061 179.634 177.584 -0.020 0.000 1.183 275 A CA 1.027 53.062 52.037 -0.003 0.000 0.622 275 A CB -0.431 18.540 19.000 -0.048 0.000 0.824 275 A HN 0.381 nan 8.150 nan 0.000 0.444 276 Q N -1.021 118.752 119.800 -0.044 0.000 2.396 276 Q HA 0.314 4.656 4.340 0.004 0.000 0.209 276 Q C -0.499 175.472 176.000 -0.048 0.000 0.906 276 Q CA 0.109 55.882 55.803 -0.050 0.000 0.927 276 Q CB 0.520 29.219 28.738 -0.065 0.000 1.069 276 Q HN 0.599 nan 8.270 nan 0.000 0.523 277 I N 1.690 122.245 120.570 -0.026 0.000 2.378 277 I HA 0.178 4.350 4.170 0.004 0.000 0.291 277 I C 0.216 176.320 176.117 -0.022 0.000 0.992 277 I CA -0.687 60.596 61.300 -0.029 0.000 1.154 277 I CB 1.458 39.458 38.000 0.001 0.000 1.315 277 I HN -0.073 nan 8.210 nan 0.000 0.448 278 E N 6.857 127.024 120.200 -0.055 0.000 2.342 278 E HA 0.200 4.552 4.350 0.004 0.000 0.257 278 E C -1.748 174.833 176.600 -0.032 0.000 1.150 278 E CA -1.741 54.632 56.400 -0.045 0.000 0.926 278 E CB 0.493 30.155 29.700 -0.063 0.000 1.074 278 E HN 0.296 nan 8.360 nan 0.000 0.449 279 P HA -0.107 nan 4.420 nan 0.000 0.225 279 P C 0.314 177.616 177.300 0.004 0.000 1.148 279 P CA 1.072 64.159 63.100 -0.021 0.000 0.779 279 P CB 0.152 31.836 31.700 -0.027 0.000 0.780 280 D N -2.112 118.296 120.400 0.013 0.000 2.325 280 D HA 0.128 4.770 4.640 0.004 0.000 0.225 280 D C 1.436 177.784 176.300 0.080 0.000 1.096 280 D CA 0.293 54.326 54.000 0.055 0.000 0.844 280 D CB -0.867 39.976 40.800 0.072 0.000 0.925 280 D HN 0.176 nan 8.370 nan 0.000 0.513 281 G N 0.242 109.058 108.800 0.027 0.000 2.225 281 G HA2 -0.323 3.640 3.960 0.004 0.000 0.254 281 G HA3 -0.323 3.640 3.960 0.004 0.000 0.254 281 G C 0.284 175.091 174.900 -0.155 0.000 0.988 281 G CA 0.115 45.232 45.100 0.027 0.000 0.625 281 G HN 0.454 nan 8.290 nan 0.000 0.527 282 K N 0.632 120.840 120.400 -0.320 0.000 2.436 282 K HA 0.319 4.641 4.320 0.004 0.000 0.275 282 K C 0.327 176.703 176.600 -0.372 0.000 0.999 282 K CA 0.388 56.289 56.287 -0.643 0.000 0.980 282 K CB 0.327 32.527 32.500 -0.499 0.000 0.919 282 K HN 0.420 nan 8.250 nan 0.000 0.484 283 Q N 3.394 122.961 119.800 -0.389 0.000 2.560 283 Q HA 0.135 4.477 4.340 0.004 0.000 0.238 283 Q C -1.863 174.020 176.000 -0.195 0.000 1.079 283 Q CA -1.878 53.802 55.803 -0.205 0.000 0.866 283 Q CB 1.161 29.826 28.738 -0.121 0.000 1.153 283 Q HN 0.369 nan 8.270 nan 0.000 0.530 284 P HA -0.190 nan 4.420 nan 0.000 0.218 284 P C 0.928 178.169 177.300 -0.097 0.000 1.148 284 P CA 1.144 64.162 63.100 -0.137 0.000 0.822 284 P CB 0.327 31.973 31.700 -0.091 0.000 0.784 285 L N -0.618 120.562 121.223 -0.072 0.000 2.291 285 L HA -0.083 4.260 4.340 0.004 0.000 0.214 285 L C 2.433 179.266 176.870 -0.062 0.000 1.120 285 L CA 1.111 55.919 54.840 -0.053 0.000 0.799 285 L CB -0.735 41.305 42.059 -0.033 0.000 0.925 285 L HN -0.055 nan 8.230 nan 0.000 0.446 286 E N 0.287 120.456 120.200 -0.052 0.000 2.122 286 E HA -0.044 4.309 4.350 0.004 0.000 0.190 286 E C 2.308 178.903 176.600 -0.008 0.000 0.977 286 E CA 0.774 57.170 56.400 -0.006 0.000 0.820 286 E CB -0.149 29.593 29.700 0.071 0.000 0.770 286 E HN 0.460 nan 8.360 nan 0.000 0.462 287 L N 0.714 121.867 121.223 -0.116 0.000 2.362 287 L HA -0.006 4.336 4.340 0.004 0.000 0.219 287 L C 2.174 179.004 176.870 -0.065 0.000 1.134 287 L CA 0.713 55.417 54.840 -0.228 0.000 0.807 287 L CB -0.361 41.342 42.059 -0.594 0.000 0.927 287 L HN 0.024 nan 8.230 nan 0.000 0.447 288 A N -0.728 122.071 122.820 -0.036 0.000 2.206 288 A HA 0.026 4.348 4.320 0.004 0.000 0.211 288 A C 1.142 178.732 177.584 0.009 0.000 1.158 288 A CA 0.221 52.258 52.037 -0.001 0.000 0.761 288 A CB -0.156 18.832 19.000 -0.020 0.000 0.801 288 A HN 0.129 nan 8.150 nan 0.000 0.473 289 R N -0.255 120.256 120.500 0.018 0.000 2.637 289 R HA 0.221 4.564 4.340 0.004 0.000 0.269 289 R C 1.555 177.905 176.300 0.084 0.000 1.089 289 R CA 0.590 56.706 56.100 0.025 0.000 1.177 289 R CB -0.329 29.986 30.300 0.025 0.000 1.091 289 R HN 0.402 nan 8.270 nan 0.000 0.540 290 T N -3.161 111.420 114.554 0.044 0.000 2.962 290 T HA -0.100 4.252 4.350 0.004 0.000 0.270 290 T C 1.027 175.799 174.700 0.120 0.000 1.088 290 T CA 1.202 63.331 62.100 0.049 0.000 1.127 290 T CB -0.201 68.645 68.868 -0.036 0.000 0.883 290 T HN 0.631 nan 8.240 nan 0.000 0.493 291 T N -1.117 113.544 114.554 0.178 0.000 3.326 291 T HA 0.796 5.148 4.350 0.004 0.000 0.274 291 T C 1.406 176.282 174.700 0.294 0.000 1.608 291 T CA -0.188 62.032 62.100 0.200 0.000 1.433 291 T CB 0.562 69.478 68.868 0.080 0.000 1.034 291 T HN 0.269 nan 8.240 nan 0.000 0.694 292 A N 1.717 124.750 122.820 0.355 0.000 1.933 292 A HA 0.067 4.389 4.320 0.004 0.000 0.218 292 A C 2.008 179.853 177.584 0.435 0.000 1.175 292 A CA 1.099 53.374 52.037 0.397 0.000 0.628 292 A CB -0.526 18.710 19.000 0.394 0.000 0.814 292 A HN 0.622 nan 8.150 nan 0.000 0.444 293 L N -0.039 121.384 121.223 0.333 0.000 2.056 293 L HA 0.055 4.397 4.340 0.004 0.000 0.207 293 L C 2.395 179.196 176.870 -0.116 0.000 1.078 293 L CA 2.215 56.960 54.840 -0.158 0.000 0.749 293 L CB -1.100 40.522 42.059 -0.727 0.000 0.901 293 L HN 0.284 nan 8.230 nan 0.000 0.433 294 G N -1.501 107.241 108.800 -0.097 0.000 2.446 294 G HA2 -0.335 3.627 3.960 0.004 0.000 0.217 294 G HA3 -0.335 3.627 3.960 0.004 0.000 0.217 294 G C 1.384 176.168 174.900 -0.192 0.000 1.168 294 G CA 1.156 46.142 45.100 -0.190 0.000 0.771 294 G HN 0.460 nan 8.290 nan 0.000 0.551 295 Y N 1.081 121.385 120.300 0.006 0.000 2.263 295 Y HA -0.012 4.541 4.550 0.005 0.000 0.292 295 Y C 3.312 179.260 175.900 0.079 0.000 1.130 295 Y CA 1.411 59.539 58.100 0.047 0.000 1.179 295 Y CB -0.589 37.897 38.460 0.042 0.000 0.998 295 Y HN 0.123 nan 8.280 nan 0.000 0.532 296 T N 0.512 115.183 114.554 0.194 0.000 2.684 296 T HA -0.207 4.145 4.350 0.004 0.000 0.267 296 T C 2.001 176.742 174.700 0.067 0.000 1.036 296 T CA 1.854 64.035 62.100 0.136 0.000 1.148 296 T CB -0.471 68.516 68.868 0.199 0.000 0.863 296 T HN 0.242 nan 8.240 nan 0.000 0.436 297 I N -0.042 120.536 120.570 0.014 0.000 2.252 297 I HA -0.082 4.090 4.170 0.004 0.000 0.245 297 I C 2.088 178.171 176.117 -0.057 0.000 1.102 297 I CA 0.982 62.256 61.300 -0.043 0.000 1.385 297 I CB -0.361 37.583 38.000 -0.094 0.000 1.064 297 I HN 0.134 nan 8.210 nan 0.000 0.414 298 F N 2.182 121.988 119.950 -0.240 0.000 2.091 298 F HA -0.316 4.213 4.527 0.004 0.000 0.299 298 F C 2.306 177.768 175.800 -0.564 0.000 1.103 298 F CA 2.040 59.792 58.000 -0.413 0.000 1.228 298 F CB -0.479 38.339 39.000 -0.304 0.000 0.984 298 F HN 0.066 nan 8.300 nan 0.000 0.477 299 N N 0.300 118.923 118.700 -0.127 0.000 2.171 299 N HA -0.119 4.624 4.740 0.004 0.000 0.184 299 N C 1.980 177.412 175.510 -0.131 0.000 1.021 299 N CA 1.252 54.221 53.050 -0.135 0.000 0.854 299 N CB -0.416 38.098 38.487 0.045 0.000 0.994 299 N HN 0.381 nan 8.380 nan 0.000 0.426 300 L N -0.303 120.866 121.223 -0.090 0.000 2.042 300 L HA -0.090 4.252 4.340 0.004 0.000 0.210 300 L C 2.228 179.044 176.870 -0.091 0.000 1.076 300 L CA 1.440 56.241 54.840 -0.065 0.000 0.749 300 L CB -0.754 41.277 42.059 -0.046 0.000 0.893 300 L HN 0.277 nan 8.230 nan 0.000 0.432 301 G N -1.769 106.928 108.800 -0.172 0.000 2.422 301 G HA2 -0.167 3.795 3.960 0.004 0.000 0.218 301 G HA3 -0.167 3.795 3.960 0.004 0.000 0.218 301 G C 0.595 175.478 174.900 -0.028 0.000 1.146 301 G CA 0.279 45.297 45.100 -0.136 0.000 0.769 301 G HN 0.412 nan 8.290 nan 0.000 0.547 308 S N 1.641 117.486 115.700 0.242 0.000 2.348 308 S HA -0.063 4.409 4.470 0.004 0.000 0.221 308 S C 1.511 176.209 174.600 0.162 0.000 1.033 308 S CA 1.882 60.294 58.200 0.354 0.000 1.010 308 S CB -0.301 63.102 63.200 0.339 0.000 0.891 308 S HN 0.555 nan 8.310 nan 0.000 0.442 309 I N 1.921 122.521 120.570 0.050 0.000 2.163 309 I HA -0.256 3.916 4.170 0.004 0.000 0.243 309 I C 2.733 178.845 176.117 -0.007 0.000 1.085 309 I CA 1.250 62.540 61.300 -0.016 0.000 1.347 309 I CB -0.550 37.395 38.000 -0.093 0.000 1.044 309 I HN 0.272 nan 8.210 nan 0.000 0.408 310 A N 0.774 123.582 122.820 -0.021 0.000 1.933 310 A HA -0.240 4.082 4.320 0.004 0.000 0.218 310 A C 2.498 180.115 177.584 0.054 0.000 1.175 310 A CA 2.241 54.272 52.037 -0.009 0.000 0.628 310 A CB -0.893 18.082 19.000 -0.041 0.000 0.814 310 A HN 0.557 nan 8.150 nan 0.000 0.444 311 S N 0.029 115.801 115.700 0.120 0.000 2.399 311 S HA -0.192 4.280 4.470 0.004 0.000 0.231 311 S C 1.946 176.596 174.600 0.084 0.000 1.022 311 S CA 2.030 60.319 58.200 0.149 0.000 0.983 311 S CB -1.484 61.864 63.200 0.246 0.000 0.803 311 S HN 0.860 nan 8.310 nan 0.000 0.480 312 T N 0.088 114.680 114.554 0.062 0.000 3.007 312 T HA 0.165 4.518 4.350 0.004 0.000 0.270 312 T C 1.405 176.118 174.700 0.020 0.000 1.107 312 T CA 0.757 62.876 62.100 0.032 0.000 1.118 312 T CB -0.577 68.301 68.868 0.016 0.000 0.889 312 T HN 0.471 nan 8.240 nan 0.000 0.506 313 L N 0.390 121.626 121.223 0.021 0.000 2.769 313 L HA 0.443 4.786 4.340 0.004 0.000 0.240 313 L C 1.789 178.675 176.870 0.026 0.000 1.163 313 L CA 0.107 54.957 54.840 0.016 0.000 0.962 313 L CB -0.261 41.801 42.059 0.005 0.000 1.258 313 L HN 0.521 nan 8.230 nan 0.000 0.513 314 G N 0.262 109.086 108.800 0.039 0.000 2.179 314 G HA2 -0.236 3.726 3.960 0.004 0.000 0.257 314 G HA3 -0.236 3.726 3.960 0.004 0.000 0.257 314 G C 0.132 175.065 174.900 0.055 0.000 1.010 314 G CA -0.049 45.080 45.100 0.048 0.000 0.736 314 G HN 0.353 nan 8.290 nan 0.000 0.513 315 Q N 0.473 120.306 119.800 0.055 0.000 2.314 315 Q HA 0.364 4.707 4.340 0.004 0.000 0.259 315 Q C -0.735 175.312 176.000 0.079 0.000 0.951 315 Q CA -0.571 55.265 55.803 0.055 0.000 0.909 315 Q CB 1.807 30.563 28.738 0.030 0.000 1.236 315 Q HN 0.306 nan 8.270 nan 0.000 0.444 316 D N 3.925 124.382 120.400 0.094 0.000 2.522 316 D HA 0.102 4.745 4.640 0.004 0.000 0.218 316 D C 0.729 177.098 176.300 0.114 0.000 1.149 316 D CA -0.266 53.812 54.000 0.130 0.000 0.981 316 D CB 0.298 41.181 40.800 0.140 0.000 1.041 316 D HN 0.370 nan 8.370 nan 0.000 0.518 317 I N 2.440 123.060 120.570 0.084 0.000 2.406 317 I HA -0.197 3.975 4.170 0.004 0.000 0.249 317 I C 1.783 177.937 176.117 0.062 0.000 1.122 317 I CA 0.600 61.936 61.300 0.061 0.000 1.431 317 I CB -0.929 37.069 38.000 -0.003 0.000 1.087 317 I HN 0.436 nan 8.210 nan 0.000 0.424 318 Y N 2.537 122.789 120.300 -0.080 0.000 2.114 318 Y HA -0.277 4.275 4.550 0.004 0.000 0.282 318 Y C 1.961 177.877 175.900 0.027 0.000 1.165 318 Y CA 2.186 60.214 58.100 -0.120 0.000 1.148 318 Y CB -0.426 37.894 38.460 -0.235 0.000 0.972 318 Y HN 0.256 nan 8.280 nan 0.000 0.504 319 N N 0.211 119.041 118.700 0.217 0.000 2.398 319 N HA 0.191 4.934 4.740 0.004 0.000 0.188 319 N C -0.194 175.391 175.510 0.125 0.000 1.122 319 N CA 0.227 53.383 53.050 0.177 0.000 0.866 319 N CB 0.079 38.706 38.487 0.233 0.000 0.970 319 N HN 0.268 nan 8.380 nan 0.000 0.462 320 A N 0.852 123.747 122.820 0.125 0.000 2.522 320 A HA 0.264 4.586 4.320 0.004 0.000 0.256 320 A C 0.046 177.818 177.584 0.314 0.000 1.086 320 A CA 0.412 52.574 52.037 0.209 0.000 0.763 320 A CB 0.076 19.171 19.000 0.158 0.000 1.024 320 A HN 0.088 nan 8.150 nan 0.000 0.502 321 T N 2.173 116.895 114.554 0.280 0.000 2.921 321 T HA 0.513 4.866 4.350 0.004 0.000 0.297 321 T C 0.283 174.813 174.700 -0.284 0.000 1.013 321 T CA -0.121 62.013 62.100 0.056 0.000 0.990 321 T CB 1.427 70.303 68.868 0.014 0.000 1.023 321 T HN 0.990 nan 8.240 nan 0.000 0.447 322 S N 2.176 117.356 115.700 -0.867 0.000 2.624 322 S HA 0.467 4.940 4.470 0.004 0.000 0.263 322 S C 1.905 176.252 174.600 -0.422 0.000 1.287 322 S CA 0.102 57.669 58.200 -1.055 0.000 0.990 322 S CB 0.564 62.969 63.200 -1.325 0.000 0.950 322 S HN 0.877 nan 8.310 nan 0.000 0.561 323 Q N 0.655 120.273 119.800 -0.303 0.000 2.181 323 Q HA -0.138 4.204 4.340 0.004 0.000 0.205 323 Q C 1.351 177.268 176.000 -0.138 0.000 0.980 323 Q CA 1.983 57.691 55.803 -0.159 0.000 0.862 323 Q CB -1.337 27.335 28.738 -0.110 0.000 0.905 323 Q HN 1.003 nan 8.270 nan 0.000 0.429 324 D N -2.939 117.360 120.400 -0.167 0.000 2.342 324 D HA 0.341 4.983 4.640 0.004 0.000 0.221 324 D C 1.040 177.274 176.300 -0.110 0.000 1.101 324 D CA 0.487 54.417 54.000 -0.116 0.000 0.837 324 D CB -0.143 40.601 40.800 -0.093 0.000 0.938 324 D HN 0.835 nan 8.370 nan 0.000 0.508 325 G N 0.809 109.525 108.800 -0.140 0.000 2.141 325 G HA2 -0.300 3.663 3.960 0.004 0.000 0.231 325 G HA3 -0.300 3.663 3.960 0.004 0.000 0.231 325 G C 0.052 174.900 174.900 -0.086 0.000 0.984 325 G CA -0.385 44.659 45.100 -0.093 0.000 0.660 325 G HN 0.431 nan 8.290 nan 0.000 0.525 326 R N 0.797 121.210 120.500 -0.145 0.000 2.442 326 R HA 0.556 4.898 4.340 0.004 0.000 0.291 326 R C 0.520 176.835 176.300 0.025 0.000 1.069 326 R CA 0.792 56.859 56.100 -0.056 0.000 1.022 326 R CB 0.989 31.265 30.300 -0.039 0.000 0.976 326 R HN 0.751 nan 8.270 nan 0.000 0.443 327 S N 0.936 116.676 115.700 0.066 0.000 2.615 327 S HA 0.244 4.716 4.470 0.004 0.000 0.268 327 S C 0.636 175.227 174.600 -0.016 0.000 1.146 327 S CA -0.971 57.271 58.200 0.070 0.000 0.818 327 S CB 0.544 63.758 63.200 0.022 0.000 1.111 327 S HN 0.492 nan 8.310 nan 0.000 0.465 328 I N 1.095 121.594 120.570 -0.117 0.000 2.264 328 I HA -0.174 3.999 4.170 0.004 0.000 0.248 328 I C 2.560 178.568 176.117 -0.182 0.000 1.111 328 I CA 1.750 62.926 61.300 -0.206 0.000 1.382 328 I CB -0.740 37.014 38.000 -0.410 0.000 1.060 328 I HN 0.805 nan 8.210 nan 0.000 0.418 329 T N 0.760 115.205 114.554 -0.182 0.000 2.720 329 T HA -0.180 4.173 4.350 0.004 0.000 0.268 329 T C 2.069 176.801 174.700 0.053 0.000 1.037 329 T CA 1.501 63.600 62.100 -0.002 0.000 1.144 329 T CB -0.295 68.619 68.868 0.077 0.000 0.864 329 T HN 0.503 nan 8.240 nan 0.000 0.444 330 A N 1.359 124.202 122.820 0.038 0.000 1.902 330 A HA 0.166 4.488 4.320 0.004 0.000 0.217 330 A C 2.638 180.281 177.584 0.098 0.000 1.181 330 A CA 1.798 53.876 52.037 0.069 0.000 0.623 330 A CB -1.053 17.975 19.000 0.046 0.000 0.818 330 A HN 0.508 nan 8.150 nan 0.000 0.443 331 A N -0.305 122.550 122.820 0.058 0.000 1.902 331 A HA -0.017 4.306 4.320 0.004 0.000 0.217 331 A C 2.163 179.830 177.584 0.138 0.000 1.181 331 A CA 1.457 53.545 52.037 0.085 0.000 0.623 331 A CB -0.569 18.444 19.000 0.021 0.000 0.818 331 A HN 0.468 nan 8.150 nan 0.000 0.443 332 L N -0.687 120.567 121.223 0.051 0.000 2.046 332 L HA -0.171 4.171 4.340 0.004 0.000 0.208 332 L C 2.428 179.328 176.870 0.050 0.000 1.077 332 L CA 1.222 56.059 54.840 -0.006 0.000 0.747 332 L CB -0.366 41.603 42.059 -0.151 0.000 0.896 332 L HN 0.185 nan 8.230 nan 0.000 0.432 333 K N -0.270 120.196 120.400 0.110 0.000 2.147 333 K HA -0.172 4.150 4.320 0.004 0.000 0.205 333 K C 1.960 178.648 176.600 0.146 0.000 1.049 333 K CA 1.281 57.647 56.287 0.130 0.000 0.936 333 K CB -0.634 31.951 32.500 0.143 0.000 0.722 333 K HN 0.217 nan 8.250 nan 0.000 0.446 334 F N 1.574 121.579 119.950 0.093 0.000 2.134 334 F HA -0.185 4.345 4.527 0.004 0.000 0.299 334 F C 1.949 177.899 175.800 0.251 0.000 1.097 334 F CA 0.971 59.068 58.000 0.160 0.000 1.264 334 F CB -0.288 38.802 39.000 0.150 0.000 1.001 334 F HN -0.043 nan 8.300 nan 0.000 0.479 335 L N 0.528 121.795 121.223 0.072 0.000 2.072 335 L HA -0.046 4.296 4.340 0.004 0.000 0.205 335 L C 2.182 179.039 176.870 -0.022 0.000 1.079 335 L CA 1.580 56.430 54.840 0.016 0.000 0.752 335 L CB -0.831 41.278 42.059 0.083 0.000 0.906 335 L HN 0.255 nan 8.230 nan 0.000 0.436 336 I N 0.268 120.813 120.570 -0.041 0.000 2.151 336 I HA -0.258 3.914 4.170 0.004 0.000 0.243 336 I C -0.396 175.660 176.117 -0.103 0.000 1.080 336 I CA 1.487 62.757 61.300 -0.049 0.000 1.339 336 I CB -1.425 36.581 38.000 0.010 0.000 1.039 336 I HN 0.280 nan 8.210 nan 0.000 0.409 337 P HA -0.166 nan 4.420 nan 0.000 0.222 337 P C 0.953 178.046 177.300 -0.345 0.000 1.147 337 P CA 1.437 64.359 63.100 -0.298 0.000 0.790 337 P CB -0.119 31.321 31.700 -0.433 0.000 0.780 338 Y N -1.296 118.945 120.300 -0.098 0.000 2.523 338 Y HA 0.133 4.685 4.550 0.004 0.000 0.279 338 Y C 1.282 177.069 175.900 -0.188 0.000 1.139 338 Y CA -0.321 57.743 58.100 -0.061 0.000 1.296 338 Y CB -0.704 37.767 38.460 0.019 0.000 1.045 338 Y HN -0.106 nan 8.280 nan 0.000 0.538 339 I N 0.438 120.907 120.570 -0.169 0.000 2.452 339 I HA 0.167 4.340 4.170 0.004 0.000 0.287 339 I C 1.332 176.985 176.117 -0.773 0.000 1.079 339 I CA 0.666 61.748 61.300 -0.363 0.000 1.387 339 I CB 0.296 38.135 38.000 -0.268 0.000 1.404 339 I HN 0.452 nan 8.210 nan 0.000 0.522 340 G N 4.623 112.973 108.800 -0.749 0.000 2.179 340 G HA2 -0.282 3.680 3.960 0.004 0.000 0.260 340 G HA3 -0.282 3.680 3.960 0.004 0.000 0.260 340 G C 0.238 174.946 174.900 -0.320 0.000 0.977 340 G CA -0.151 44.405 45.100 -0.907 0.000 0.641 340 G HN 0.588 nan 8.290 nan 0.000 0.533 341 K N 1.053 121.379 120.400 -0.123 0.000 2.123 341 K HA 0.587 4.909 4.320 0.004 0.000 0.259 341 K C -2.163 174.557 176.600 0.201 0.000 0.960 341 K CA -2.176 54.143 56.287 0.052 0.000 0.872 341 K CB 1.674 34.226 32.500 0.087 0.000 1.079 341 K HN -0.002 nan 8.250 nan 0.000 0.440 342 P HA -0.011 nan 4.420 nan 0.000 0.272 342 P C -0.125 177.136 177.300 -0.066 0.000 1.240 342 P CA -0.120 63.015 63.100 0.059 0.000 0.791 342 P CB 0.648 32.340 31.700 -0.015 0.000 0.978 343 Q N 1.293 120.740 119.800 -0.588 0.000 2.234 343 Q HA -0.181 4.162 4.340 0.004 0.000 0.206 343 Q C 1.744 177.536 176.000 -0.346 0.000 0.980 343 Q CA 2.088 57.256 55.803 -1.059 0.000 0.869 343 Q CB -0.410 27.346 28.738 -1.637 0.000 0.912 343 Q HN 0.553 nan 8.270 nan 0.000 0.436 344 S N -0.022 115.551 115.700 -0.212 0.000 2.420 344 S HA -0.177 4.296 4.470 0.004 0.000 0.237 344 S C 1.304 175.900 174.600 -0.007 0.000 1.023 344 S CA 1.306 59.450 58.200 -0.093 0.000 0.991 344 S CB -0.170 62.988 63.200 -0.069 0.000 0.792 344 S HN 0.406 nan 8.310 nan 0.000 0.488 345 E N -0.221 120.024 120.200 0.076 0.000 2.447 345 E HA 0.111 4.463 4.350 0.004 0.000 0.195 345 E C 0.207 177.009 176.600 0.337 0.000 1.028 345 E CA -0.222 56.284 56.400 0.177 0.000 0.876 345 E CB -0.171 29.646 29.700 0.196 0.000 0.885 345 E HN 0.782 nan 8.360 nan 0.000 0.500 346 W N 4.971 126.311 121.300 0.067 0.000 2.437 346 W HA 0.164 4.827 4.660 0.005 0.000 0.312 346 W C -2.087 174.362 176.519 -0.116 0.000 1.242 346 W CA -1.940 55.376 57.345 -0.048 0.000 1.340 346 W CB 0.992 30.487 29.460 0.057 0.000 1.327 346 W HN -0.130 nan 8.180 nan 0.000 0.476 347 P HA 0.090 nan 4.420 nan 0.000 0.244 347 P C -1.356 175.189 177.300 -1.258 0.000 1.632 347 P CA 0.439 63.070 63.100 -0.782 0.000 0.944 347 P CB -0.096 31.210 31.700 -0.656 0.000 1.569 348 Y N -1.504 118.275 120.300 -0.869 0.000 2.705 348 Y HA 0.408 4.960 4.550 0.004 0.000 0.332 348 Y C 0.907 176.675 175.900 -0.220 0.000 1.157 348 Y CA -1.140 56.599 58.100 -0.601 0.000 1.091 348 Y CB 0.871 38.847 38.460 -0.807 0.000 1.301 348 Y HN -0.235 nan 8.280 nan 0.000 0.488 349 Q N 0.740 120.654 119.800 0.189 0.000 2.306 349 Q HA 0.411 4.753 4.340 0.004 0.000 0.241 349 Q C -1.031 175.251 176.000 0.471 0.000 0.948 349 Q CA -0.510 55.440 55.803 0.244 0.000 0.886 349 Q CB 1.042 29.864 28.738 0.141 0.000 1.227 349 Q HN 0.412 nan 8.270 nan 0.000 0.457 350 Q N 1.628 121.648 119.800 0.367 0.000 3.345 350 Q HA 0.156 4.499 4.340 0.004 0.000 0.204 350 Q C -0.475 175.646 176.000 0.202 0.000 0.847 350 Q CA 0.011 56.012 55.803 0.330 0.000 0.780 350 Q CB 0.261 29.265 28.738 0.443 0.000 1.426 350 Q HN 0.836 nan 8.270 nan 0.000 0.460 351 I N -0.525 120.121 120.570 0.126 0.000 3.111 351 I HA 0.142 4.314 4.170 0.004 0.000 0.272 351 I C 0.379 176.534 176.117 0.063 0.000 1.268 351 I CA 0.484 61.825 61.300 0.068 0.000 1.467 351 I CB -0.152 37.861 38.000 0.023 0.000 1.087 351 I HN 0.368 nan 8.210 nan 0.000 0.467 352 K N 0.276 120.727 120.400 0.084 0.000 2.533 352 K HA 0.402 4.724 4.320 0.004 0.000 0.284 352 K C -0.439 176.218 176.600 0.095 0.000 1.025 352 K CA -0.751 55.583 56.287 0.078 0.000 0.900 352 K CB 0.868 33.399 32.500 0.052 0.000 1.519 352 K HN 0.006 nan 8.250 nan 0.000 0.432 353 E N -0.096 120.151 120.200 0.079 0.000 2.722 353 E HA -0.260 4.092 4.350 0.004 0.000 0.265 353 E C 0.262 176.887 176.600 0.042 0.000 1.081 353 E CA 0.868 57.294 56.400 0.043 0.000 0.781 353 E CB -0.960 28.735 29.700 -0.008 0.000 1.372 353 E HN 0.668 nan 8.360 nan 0.000 0.423 354 W N 1.305 122.571 121.300 -0.056 0.000 2.315 354 W HA -0.250 4.412 4.660 0.003 0.000 0.323 354 W C 1.454 177.926 176.519 -0.078 0.000 1.233 354 W CA 2.249 59.543 57.345 -0.085 0.000 1.267 354 W CB -0.178 29.242 29.460 -0.067 0.000 1.160 354 W HN 0.161 nan 8.180 nan 0.000 0.474 355 D N 0.102 120.523 120.400 0.036 0.000 2.117 355 D HA -0.211 4.431 4.640 0.004 0.000 0.197 355 D C 2.032 178.260 176.300 -0.119 0.000 0.987 355 D CA 1.752 55.722 54.000 -0.051 0.000 0.829 355 D CB -0.581 40.263 40.800 0.073 0.000 0.961 355 D HN 0.227 nan 8.370 nan 0.000 0.460 356 K N 0.764 121.117 120.400 -0.077 0.000 2.032 356 K HA -0.182 4.140 4.320 0.004 0.000 0.209 356 K C 1.737 178.253 176.600 -0.139 0.000 1.048 356 K CA 1.159 57.401 56.287 -0.076 0.000 0.927 356 K CB 0.221 32.693 32.500 -0.046 0.000 0.712 356 K HN -0.120 nan 8.250 nan 0.000 0.441 357 K N 0.617 120.875 120.400 -0.236 0.000 2.155 357 K HA -0.078 4.245 4.320 0.004 0.000 0.203 357 K C 2.187 178.547 176.600 -0.399 0.000 1.052 357 K CA 0.960 57.060 56.287 -0.312 0.000 0.948 357 K CB -0.186 32.090 32.500 -0.374 0.000 0.728 357 K HN 0.300 nan 8.250 nan 0.000 0.448 358 Q N 0.885 120.357 119.800 -0.547 0.000 2.061 358 Q HA -0.209 4.134 4.340 0.004 0.000 0.204 358 Q C 2.096 177.970 176.000 -0.211 0.000 0.984 358 Q CA 1.475 57.000 55.803 -0.463 0.000 0.846 358 Q CB -0.155 28.291 28.738 -0.487 0.000 0.902 358 Q HN 0.514 nan 8.270 nan 0.000 0.421 359 E N 0.785 120.916 120.200 -0.114 0.000 2.051 359 E HA -0.202 4.150 4.350 0.004 0.000 0.192 359 E C 1.751 178.417 176.600 0.109 0.000 0.991 359 E CA 1.065 57.484 56.400 0.030 0.000 0.799 359 E CB 0.105 29.848 29.700 0.072 0.000 0.748 359 E HN 0.382 nan 8.360 nan 0.000 0.449 360 E N 0.094 120.314 120.200 0.033 0.000 2.085 360 E HA -0.233 4.120 4.350 0.004 0.000 0.194 360 E C 2.062 178.675 176.600 0.022 0.000 0.994 360 E CA 0.899 57.333 56.400 0.057 0.000 0.801 360 E CB -0.184 29.497 29.700 -0.031 0.000 0.743 360 E HN 0.377 nan 8.360 nan 0.000 0.453 361 A N 0.867 123.635 122.820 -0.086 0.000 1.908 361 A HA -0.226 4.096 4.320 0.004 0.000 0.218 361 A C 2.430 179.954 177.584 -0.101 0.000 1.181 361 A CA 1.368 53.334 52.037 -0.120 0.000 0.627 361 A CB -0.896 17.985 19.000 -0.198 0.000 0.818 361 A HN 0.381 nan 8.150 nan 0.000 0.445 362 C N -2.951 116.290 119.300 -0.098 0.000 2.422 362 C HA -0.143 4.320 4.460 0.004 0.000 0.279 362 C C 2.319 177.095 174.990 -0.357 0.000 1.305 362 C CA 0.540 59.441 59.018 -0.195 0.000 1.757 362 C CB -1.780 25.834 27.740 -0.210 0.000 1.962 362 C HN 0.842 nan 8.230 nan 0.000 0.499 363 W N 0.121 121.364 121.300 -0.094 0.000 2.576 363 W HA 0.114 4.776 4.660 0.003 0.000 0.270 363 W C 2.230 178.623 176.519 -0.210 0.000 1.255 363 W CA -0.078 57.189 57.345 -0.130 0.000 1.314 363 W CB -0.383 29.017 29.460 -0.099 0.000 1.101 363 W HN 0.105 nan 8.180 nan 0.000 0.595 364 I N 0.507 121.063 120.570 -0.023 0.000 2.194 364 I HA -0.305 3.867 4.170 0.004 0.000 0.246 364 I C 2.074 178.089 176.117 -0.169 0.000 1.093 364 I CA 1.727 62.958 61.300 -0.114 0.000 1.355 364 I CB -1.497 36.440 38.000 -0.105 0.000 1.046 364 I HN 0.083 nan 8.210 nan 0.000 0.413 365 L N -0.119 120.998 121.223 -0.176 0.000 2.056 365 L HA -0.217 4.126 4.340 0.004 0.000 0.207 365 L C 2.742 179.528 176.870 -0.140 0.000 1.078 365 L CA 1.016 55.752 54.840 -0.175 0.000 0.749 365 L CB -0.627 41.358 42.059 -0.122 0.000 0.901 365 L HN 0.193 nan 8.230 nan 0.000 0.433 366 R N 0.894 121.262 120.500 -0.220 0.000 2.096 366 R HA -0.194 4.148 4.340 0.004 0.000 0.240 366 R C 2.283 178.287 176.300 -0.493 0.000 1.139 366 R CA 1.762 57.719 56.100 -0.238 0.000 0.952 366 R CB -0.357 29.814 30.300 -0.216 0.000 0.854 366 R HN 0.157 nan 8.270 nan 0.000 0.436 367 R N -0.536 119.630 120.500 -0.558 0.000 2.075 367 R HA 0.030 4.372 4.340 0.004 0.000 0.232 367 R C 2.292 178.343 176.300 -0.414 0.000 1.126 367 R CA 1.516 57.122 56.100 -0.825 0.000 0.963 367 R CB -0.461 29.496 30.300 -0.570 0.000 0.858 367 R HN 0.364 nan 8.270 nan 0.000 0.435 368 A N 0.614 123.365 122.820 -0.114 0.000 1.972 368 A HA -0.190 4.132 4.320 0.004 0.000 0.219 368 A C 2.095 179.819 177.584 0.233 0.000 1.169 368 A CA 1.862 54.000 52.037 0.168 0.000 0.635 368 A CB -0.666 18.362 19.000 0.047 0.000 0.810 368 A HN 0.457 nan 8.150 nan 0.000 0.446 369 S N -0.804 114.993 115.700 0.162 0.000 2.442 369 S HA -0.122 4.350 4.470 0.004 0.000 0.236 369 S C 1.573 176.300 174.600 0.211 0.000 1.007 369 S CA 1.249 59.577 58.200 0.212 0.000 0.965 369 S CB -0.719 62.587 63.200 0.176 0.000 0.773 369 S HN 0.349 nan 8.310 nan 0.000 0.504 370 F N 0.965 120.872 119.950 -0.072 0.000 2.234 370 F HA 0.217 4.746 4.527 0.004 0.000 0.299 370 F C 1.691 177.189 175.800 -0.502 0.000 1.087 370 F CA -0.301 57.519 58.000 -0.300 0.000 1.340 370 F CB -1.253 37.469 39.000 -0.464 0.000 1.031 370 F HN 0.253 nan 8.300 nan 0.000 0.500 371 F N -0.943 118.961 119.950 -0.076 0.000 2.582 371 F HA 0.094 4.623 4.527 0.004 0.000 0.290 371 F C 0.674 176.271 175.800 -0.338 0.000 1.115 371 F CA 0.387 58.158 58.000 -0.382 0.000 1.445 371 F CB 0.132 38.458 39.000 -1.124 0.000 1.126 371 F HN -0.224 nan 8.300 nan 0.000 0.574 372 D N 0.053 120.424 120.400 -0.048 0.000 2.552 372 D HA 0.204 4.847 4.640 0.004 0.000 0.285 372 D C -2.006 174.287 176.300 -0.011 0.000 1.206 372 D CA -2.098 51.920 54.000 0.030 0.000 0.826 372 D CB 0.696 41.605 40.800 0.182 0.000 1.179 372 D HN -0.095 nan 8.370 nan 0.000 0.508 373 P HA -0.128 nan 4.420 nan 0.000 0.220 373 P C 1.040 178.307 177.300 -0.056 0.000 1.148 373 P CA 0.657 63.752 63.100 -0.009 0.000 0.803 373 P CB 0.458 32.160 31.700 0.004 0.000 0.782 374 K N -0.094 120.269 120.400 -0.062 0.000 2.439 374 K HA 0.125 4.447 4.320 0.004 0.000 0.197 374 K C 1.950 178.468 176.600 -0.137 0.000 1.041 374 K CA 0.734 56.978 56.287 -0.072 0.000 0.970 374 K CB -1.015 31.463 32.500 -0.038 0.000 0.773 374 K HN 0.106 nan 8.250 nan 0.000 0.479 375 A N 0.606 123.264 122.820 -0.271 0.000 2.119 375 A HA 0.155 4.478 4.320 0.004 0.000 0.217 375 A C 1.450 178.776 177.584 -0.428 0.000 1.153 375 A CA 1.149 52.899 52.037 -0.477 0.000 0.692 375 A CB -0.450 17.904 19.000 -1.077 0.000 0.799 375 A HN 0.362 nan 8.150 nan 0.000 0.458 376 G N -2.420 106.213 108.800 -0.278 0.000 2.147 376 G HA2 -0.317 3.645 3.960 0.004 0.000 0.244 376 G HA3 -0.317 3.645 3.960 0.004 0.000 0.244 376 G C 0.458 175.351 174.900 -0.012 0.000 1.005 376 G CA 0.574 45.605 45.100 -0.115 0.000 0.713 376 G HN 0.418 nan 8.290 nan 0.000 0.515 377 Y N 0.169 120.483 120.300 0.023 0.000 2.242 377 Y HA 0.068 4.620 4.550 0.004 0.000 0.291 377 Y C 2.509 178.395 175.900 -0.024 0.000 1.137 377 Y CA 1.482 59.589 58.100 0.012 0.000 1.181 377 Y CB -0.414 38.059 38.460 0.022 0.000 0.989 377 Y HN 0.494 nan 8.280 nan 0.000 0.527 378 E N 0.592 120.867 120.200 0.125 0.000 2.106 378 E HA -0.137 4.215 4.350 0.004 0.000 0.192 378 E C 2.259 178.851 176.600 -0.013 0.000 0.984 378 E CA 1.294 57.708 56.400 0.024 0.000 0.806 378 E CB -0.408 29.311 29.700 0.032 0.000 0.750 378 E HN 0.263 nan 8.360 nan 0.000 0.458 379 A N 0.723 123.544 122.820 0.002 0.000 1.908 379 A HA -0.152 4.171 4.320 0.004 0.000 0.218 379 A C 2.366 179.924 177.584 -0.043 0.000 1.181 379 A CA 1.643 53.663 52.037 -0.028 0.000 0.627 379 A CB -0.735 18.252 19.000 -0.021 0.000 0.818 379 A HN 0.378 nan 8.150 nan 0.000 0.445 380 I N -0.496 120.085 120.570 0.019 0.000 2.142 380 I HA -0.189 3.983 4.170 0.004 0.000 0.240 380 I C 2.765 178.913 176.117 0.052 0.000 1.078 380 I CA 1.167 62.505 61.300 0.064 0.000 1.343 380 I CB -0.805 37.291 38.000 0.160 0.000 1.046 380 I HN 0.393 nan 8.210 nan 0.000 0.405 381 G N 0.573 109.376 108.800 0.005 0.000 2.440 381 G HA2 -0.266 3.697 3.960 0.004 0.000 0.218 381 G HA3 -0.266 3.697 3.960 0.004 0.000 0.218 381 G C 1.824 176.646 174.900 -0.130 0.000 1.154 381 G CA 0.893 45.946 45.100 -0.077 0.000 0.767 381 G HN 0.505 nan 8.290 nan 0.000 0.552 382 A N -0.039 122.693 122.820 -0.146 0.000 2.015 382 A HA -0.015 4.307 4.320 0.004 0.000 0.219 382 A C 2.236 179.713 177.584 -0.179 0.000 1.163 382 A CA 1.863 53.811 52.037 -0.148 0.000 0.646 382 A CB -0.388 18.546 19.000 -0.111 0.000 0.806 382 A HN 0.478 nan 8.150 nan 0.000 0.448 383 Q N -1.666 117.960 119.800 -0.289 0.000 2.124 383 Q HA -0.154 4.189 4.340 0.004 0.000 0.202 383 Q C 0.956 176.568 176.000 -0.646 0.000 0.977 383 Q CA 1.766 57.237 55.803 -0.554 0.000 0.850 383 Q CB -0.086 28.136 28.738 -0.860 0.000 0.901 383 Q HN 0.683 nan 8.270 nan 0.000 0.429 384 F N -0.667 119.255 119.950 -0.046 0.000 2.724 384 F HA 0.294 4.823 4.527 0.003 0.000 0.306 384 F C 0.814 176.591 175.800 -0.038 0.000 1.100 384 F CA -0.376 57.603 58.000 -0.036 0.000 1.255 384 F CB 0.282 39.257 39.000 -0.042 0.000 1.072 384 F HN -0.147 nan 8.300 nan 0.000 0.589 385 R N 1.972 122.507 120.500 0.057 0.000 2.491 385 R HA 0.110 4.452 4.340 0.004 0.000 0.283 385 R C 0.163 176.508 176.300 0.075 0.000 1.072 385 R CA 0.328 56.447 56.100 0.032 0.000 1.048 385 R CB 0.394 30.633 30.300 -0.102 0.000 0.983 385 R HN 0.279 nan 8.270 nan 0.000 0.450 386 E N 1.748 122.018 120.200 0.117 0.000 2.651 386 E HA 0.080 4.433 4.350 0.004 0.000 0.208 386 E C -0.786 175.911 176.600 0.162 0.000 0.997 386 E CA -0.121 56.349 56.400 0.117 0.000 1.020 386 E CB 1.209 30.965 29.700 0.095 0.000 1.052 386 E HN 0.587 nan 8.360 nan 0.000 0.465 387 T N 3.744 118.446 114.554 0.246 0.000 2.793 387 T HA 0.069 4.421 4.350 0.004 0.000 0.289 387 T C -2.230 172.670 174.700 0.333 0.000 0.956 387 T CA -0.912 61.375 62.100 0.311 0.000 1.177 387 T CB 0.201 69.369 68.868 0.500 0.000 0.897 387 T HN -0.012 nan 8.240 nan 0.000 0.533 388 P HA 0.157 nan 4.420 nan 0.000 0.267 388 P C 0.556 177.988 177.300 0.219 0.000 1.200 388 P CA -0.265 62.937 63.100 0.169 0.000 0.772 388 P CB 0.430 32.189 31.700 0.099 0.000 0.855 389 A N 3.123 125.974 122.820 0.052 0.000 2.070 389 A HA -0.175 4.148 4.320 0.004 0.000 0.220 389 A C 1.589 179.132 177.584 -0.068 0.000 1.159 389 A CA 1.513 53.455 52.037 -0.158 0.000 0.656 389 A CB -1.023 17.882 19.000 -0.157 0.000 0.800 389 A HN 0.721 nan 8.150 nan 0.000 0.453 390 N N -0.631 118.087 118.700 0.030 0.000 2.398 390 N HA -0.025 4.717 4.740 0.004 0.000 0.188 390 N C -0.296 175.249 175.510 0.058 0.000 1.122 390 N CA 0.159 53.224 53.050 0.026 0.000 0.866 390 N CB -0.028 38.461 38.487 0.002 0.000 0.970 390 N HN 0.038 nan 8.380 nan 0.000 0.462 391 K N 1.613 122.100 120.400 0.145 0.000 2.350 391 K HA 0.052 4.375 4.320 0.004 0.000 0.279 391 K C 1.085 177.678 176.600 -0.013 0.000 1.027 391 K CA -0.207 56.104 56.287 0.040 0.000 0.969 391 K CB 1.410 33.899 32.500 -0.018 0.000 0.954 391 K HN 0.144 nan 8.250 nan 0.000 0.474 392 R N 2.357 122.789 120.500 -0.113 0.000 2.139 392 R HA -0.128 4.215 4.340 0.004 0.000 0.243 392 R C 1.927 178.088 176.300 -0.232 0.000 1.145 392 R CA 1.167 57.167 56.100 -0.167 0.000 0.976 392 R CB -0.100 30.098 30.300 -0.171 0.000 0.866 392 R HN 0.654 nan 8.270 nan 0.000 0.449 393 I N 0.497 120.846 120.570 -0.368 0.000 2.454 393 I HA -0.288 3.885 4.170 0.004 0.000 0.254 393 I C 1.500 177.350 176.117 -0.444 0.000 1.156 393 I CA 1.265 62.237 61.300 -0.547 0.000 1.433 393 I CB -0.104 37.294 38.000 -1.002 0.000 1.082 393 I HN 0.326 nan 8.210 nan 0.000 0.432 394 H N 0.373 119.330 119.070 -0.189 0.000 2.456 394 H HA -0.098 4.460 4.556 0.004 0.000 0.296 394 H C 2.194 177.589 175.328 0.111 0.000 1.079 394 H CA 1.399 57.516 56.048 0.116 0.000 1.322 394 H CB -0.014 29.859 29.762 0.185 0.000 1.388 394 H HN 0.417 nan 8.280 nan 0.000 0.538 395 L N -0.276 120.965 121.223 0.029 0.000 2.162 395 L HA -0.025 4.317 4.340 0.004 0.000 0.205 395 L C 2.305 179.080 176.870 -0.158 0.000 1.086 395 L CA 0.619 55.376 54.840 -0.138 0.000 0.778 395 L CB -0.056 41.811 42.059 -0.319 0.000 0.928 395 L HN 0.131 nan 8.230 nan 0.000 0.446 396 I N -1.757 118.658 120.570 -0.259 0.000 2.585 396 I HA -0.160 4.012 4.170 0.004 0.000 0.254 396 I C 0.288 176.142 176.117 -0.438 0.000 1.129 396 I CA 0.753 61.746 61.300 -0.510 0.000 1.455 396 I CB 0.333 37.871 38.000 -0.770 0.000 1.111 396 I HN 0.106 nan 8.210 nan 0.000 0.433 397 Y N 1.290 121.691 120.300 0.168 0.000 2.553 397 Y HA 0.285 4.837 4.550 0.003 0.000 0.369 397 Y C 0.910 177.143 175.900 0.555 0.000 0.964 397 Y CA -1.294 57.075 58.100 0.447 0.000 1.156 397 Y CB -0.039 38.654 38.460 0.388 0.000 1.218 397 Y HN -0.053 nan 8.280 nan 0.000 0.630 398 S N -0.649 115.325 115.700 0.458 0.000 2.634 398 S HA 0.350 4.823 4.470 0.004 0.000 0.261 398 S C 0.601 175.402 174.600 0.335 0.000 1.271 398 S CA -0.604 57.831 58.200 0.393 0.000 0.985 398 S CB 0.842 64.178 63.200 0.227 0.000 0.968 398 S HN 0.539 nan 8.310 nan 0.000 0.568 399 L N 0.521 121.914 121.223 0.283 0.000 2.685 399 L HA 0.258 4.600 4.340 0.004 0.000 0.233 399 L C 0.796 177.710 176.870 0.074 0.000 1.173 399 L CA -0.147 54.796 54.840 0.172 0.000 0.961 399 L CB -0.429 41.737 42.059 0.179 0.000 1.217 399 L HN 0.638 nan 8.230 nan 0.000 0.478 400 E N 0.000 120.237 120.200 0.062 0.000 2.725 400 E HA 0.000 4.352 4.350 0.004 0.000 0.291 400 E CA 0.000 56.411 56.400 0.018 0.000 0.976 400 E CB 0.000 29.709 29.700 0.015 0.000 0.812 400 E HN 0.000 nan 8.360 nan 0.000 0.440