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 3fco_1_B DATA FIRST_RESID 21 DATA SEQUENCE QPLNEEFRPE MLQGKKVIVT GASKGIGREM AYHLAKMGAH VVVTARSKET DATA SEQUENCE LQKVVSHCLE LGAASAHYIA GTMEDMTFAE QFVAQAGKLM GGLDMLILNH DATA SEQUENCE ITNTSLNLFH DDIHHVRKSM EVNFLSYVVL TVAALPMLKQ SNGSIVVVSS DATA SEQUENCE LAGKVAYPMV AAYSASKFAL DGFFSSIRKE YSVSRVNVSI TLCVLGLIDT DATA SEQUENCE ETAMKAVSGX XXMQAAPKEE CALEIIKGGA LRQEEVYYDS SLWTTLLIRN DATA SEQUENCE PSRKILEFLY STSYNMDRF 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.028 176.000 0.047 0.000 1.003 21 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 21 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 22 P HA 0.077 nan 4.420 nan 0.000 0.268 22 P C -0.498 176.829 177.300 0.044 0.000 1.204 22 P CA -0.226 62.901 63.100 0.046 0.000 0.768 22 P CB 0.573 32.300 31.700 0.045 0.000 0.842 23 L N 2.784 124.036 121.223 0.047 0.000 2.601 23 L HA -0.038 4.303 4.340 0.000 0.000 0.277 23 L C 1.325 178.222 176.870 0.045 0.000 1.219 23 L CA 0.466 55.332 54.840 0.045 0.000 0.915 23 L CB -0.182 41.907 42.059 0.050 0.000 1.160 23 L HN 0.442 nan 8.230 nan 0.000 0.494 24 N N 3.397 122.119 118.700 0.037 0.000 3.052 24 N HA 0.115 4.855 4.740 0.000 0.000 0.302 24 N C -0.179 175.351 175.510 0.033 0.000 1.332 24 N CA 0.055 53.125 53.050 0.035 0.000 1.129 24 N CB 0.258 38.762 38.487 0.028 0.000 1.436 24 N HN 0.689 nan 8.380 nan 0.000 0.536 25 E N -0.399 119.825 120.200 0.040 0.000 2.390 25 E HA 0.305 4.655 4.350 0.000 0.000 0.249 25 E C -0.482 176.151 176.600 0.055 0.000 0.981 25 E CA -0.687 55.735 56.400 0.037 0.000 0.860 25 E CB 1.804 31.521 29.700 0.028 0.000 1.278 25 E HN 0.134 nan 8.360 nan 0.000 0.416 26 E N 0.317 120.548 120.200 0.052 0.000 2.232 26 E HA 0.204 4.554 4.350 0.000 0.000 0.264 26 E C -1.152 175.512 176.600 0.107 0.000 0.973 26 E CA -0.664 55.786 56.400 0.084 0.000 0.849 26 E CB 0.982 30.722 29.700 0.066 0.000 1.198 26 E HN 0.238 nan 8.360 nan 0.000 0.407 27 F N 2.441 122.398 119.950 0.012 0.000 2.484 27 F HA 0.169 4.698 4.527 0.004 0.000 0.360 27 F C -0.029 175.776 175.800 0.010 0.000 1.101 27 F CA 0.187 58.192 58.000 0.009 0.000 1.251 27 F CB 0.371 39.373 39.000 0.004 0.000 1.132 27 F HN 0.321 nan 8.300 nan 0.000 0.570 28 R N 5.013 124.922 120.500 -0.985 0.000 2.548 28 R HA 0.408 4.749 4.340 0.000 0.000 0.280 28 R C -2.839 172.906 176.300 -0.925 0.000 1.061 28 R CA -1.860 53.795 56.100 -0.741 0.000 0.915 28 R CB 1.039 31.153 30.300 -0.309 0.000 1.210 28 R HN 0.227 nan 8.270 nan 0.000 0.442 29 P HA -0.225 nan 4.420 nan 0.000 0.218 29 P C 0.421 177.610 177.300 -0.186 0.000 1.146 29 P CA 1.245 64.182 63.100 -0.272 0.000 0.820 29 P CB 0.267 31.925 31.700 -0.070 0.000 0.778 30 E N -1.377 118.706 120.200 -0.195 0.000 2.160 30 E HA -0.167 4.183 4.350 0.000 0.000 0.195 30 E C 1.882 178.429 176.600 -0.089 0.000 0.991 30 E CA 1.214 57.549 56.400 -0.109 0.000 0.810 30 E CB -0.934 28.707 29.700 -0.098 0.000 0.742 30 E HN 0.290 nan 8.360 nan 0.000 0.466 31 M N -0.586 118.926 119.600 -0.148 0.000 2.202 31 M HA -0.168 4.312 4.480 0.000 0.000 0.262 31 M C 1.271 177.580 176.300 0.016 0.000 1.063 31 M CA 0.924 56.186 55.300 -0.063 0.000 1.097 31 M CB 0.027 32.587 32.600 -0.067 0.000 1.382 31 M HN 0.102 nan 8.290 nan 0.000 0.413 32 L N -0.577 120.666 121.223 0.034 0.000 2.249 32 L HA 0.063 4.403 4.340 0.000 0.000 0.207 32 L C 1.217 178.128 176.870 0.069 0.000 1.090 32 L CA 0.832 55.721 54.840 0.082 0.000 0.802 32 L CB -1.054 41.083 42.059 0.130 0.000 0.947 32 L HN 0.367 nan 8.230 nan 0.000 0.453 33 Q N 0.439 120.266 119.800 0.046 0.000 2.264 33 Q HA 0.141 4.482 4.340 0.000 0.000 0.296 33 Q C 1.065 177.107 176.000 0.070 0.000 1.103 33 Q CA 1.015 56.848 55.803 0.049 0.000 0.967 33 Q CB 0.167 28.920 28.738 0.025 0.000 1.090 33 Q HN 0.535 nan 8.270 nan 0.000 0.379 34 G N 3.368 112.239 108.800 0.118 0.000 2.199 34 G HA2 -0.212 3.749 3.960 0.000 0.000 0.254 34 G HA3 -0.212 3.749 3.960 0.000 0.000 0.254 34 G C -0.117 174.877 174.900 0.157 0.000 0.982 34 G CA 0.042 45.248 45.100 0.177 0.000 0.632 34 G HN 0.533 nan 8.290 nan 0.000 0.529 35 K N 0.820 121.291 120.400 0.119 0.000 2.202 35 K HA 0.366 4.686 4.320 0.000 0.000 0.264 35 K C 0.535 177.191 176.600 0.093 0.000 1.010 35 K CA -0.085 56.249 56.287 0.077 0.000 0.940 35 K CB 0.664 33.206 32.500 0.069 0.000 0.983 35 K HN 0.399 nan 8.250 nan 0.000 0.475 36 K N 2.035 122.458 120.400 0.037 0.000 2.385 36 K HA 0.211 4.531 4.320 0.000 0.000 0.229 36 K C 0.028 176.650 176.600 0.038 0.000 1.089 36 K CA -0.390 55.918 56.287 0.034 0.000 1.060 36 K CB 0.435 32.902 32.500 -0.055 0.000 1.698 36 K HN 0.165 nan 8.250 nan 0.000 0.469 37 V N 1.929 121.885 119.914 0.070 0.000 3.546 37 V HA 0.313 4.433 4.120 0.000 0.000 0.296 37 V C 0.580 176.710 176.094 0.059 0.000 1.082 37 V CA -0.398 61.937 62.300 0.058 0.000 1.086 37 V CB 0.615 32.480 31.823 0.070 0.000 1.174 37 V HN 0.532 nan 8.190 nan 0.000 0.464 38 I N 0.402 121.009 120.570 0.061 0.000 2.649 38 I HA 0.356 4.527 4.170 0.000 0.000 0.289 38 I C -1.297 174.875 176.117 0.092 0.000 1.222 38 I CA -0.427 60.934 61.300 0.101 0.000 1.046 38 I CB 2.234 40.300 38.000 0.110 0.000 1.272 38 I HN 0.269 nan 8.210 nan 0.000 0.425 39 V N 4.001 123.978 119.914 0.104 0.000 2.513 39 V HA 0.557 4.678 4.120 0.000 0.000 0.299 39 V C 0.361 176.501 176.094 0.076 0.000 1.035 39 V CA -0.546 61.791 62.300 0.062 0.000 0.889 39 V CB 1.761 33.604 31.823 0.035 0.000 0.988 39 V HN 0.846 nan 8.190 nan 0.000 0.440 40 T N 0.094 114.681 114.554 0.055 0.000 2.936 40 T HA 0.623 4.974 4.350 0.000 0.000 0.282 40 T C 0.944 175.689 174.700 0.074 0.000 1.003 40 T CA 0.154 62.285 62.100 0.052 0.000 1.005 40 T CB 1.427 70.392 68.868 0.162 0.000 1.097 40 T HN 2.055 nan 8.240 nan 0.000 0.532 41 G N 0.046 108.889 108.800 0.070 0.000 2.341 41 G HA2 -0.055 3.905 3.960 0.000 0.000 0.292 41 G HA3 -0.055 3.905 3.960 0.000 0.000 0.292 41 G C 0.719 175.623 174.900 0.007 0.000 1.021 41 G CA 0.200 45.343 45.100 0.072 0.000 0.905 41 G HN 1.515 nan 8.290 nan 0.000 0.508 42 A N -0.284 122.525 122.820 -0.019 0.000 2.275 42 A HA 0.516 4.837 4.320 0.000 0.000 0.212 42 A C 2.340 179.875 177.584 -0.081 0.000 1.201 42 A CA 1.595 53.602 52.037 -0.050 0.000 0.843 42 A CB -0.203 18.784 19.000 -0.021 0.000 0.873 42 A HN 1.633 nan 8.150 nan 0.000 0.492 43 S N 0.447 116.107 115.700 -0.067 0.000 2.406 43 S HA -0.039 4.431 4.470 0.000 0.000 0.228 43 S C 0.971 175.528 174.600 -0.071 0.000 1.020 43 S CA 1.091 59.246 58.200 -0.075 0.000 0.965 43 S CB -0.165 62.989 63.200 -0.076 0.000 0.798 43 S HN 0.703 nan 8.310 nan 0.000 0.488 44 K N -1.457 118.904 120.400 -0.065 0.000 2.092 44 K HA 0.703 5.023 4.320 0.000 0.000 0.252 44 K C 1.034 177.594 176.600 -0.067 0.000 0.988 44 K CA -0.768 55.482 56.287 -0.061 0.000 0.837 44 K CB -0.517 31.963 32.500 -0.033 0.000 1.493 44 K HN 0.177 nan 8.250 nan 0.000 0.449 45 G N 0.994 109.766 108.800 -0.047 0.000 2.596 45 G HA2 -0.354 3.606 3.960 0.000 0.000 0.334 45 G HA3 -0.354 3.606 3.960 0.000 0.000 0.334 45 G C 0.941 175.806 174.900 -0.057 0.000 1.351 45 G CA 0.956 46.033 45.100 -0.038 0.000 0.965 45 G HN 0.651 nan 8.290 nan 0.000 0.533 46 I N 1.282 121.828 120.570 -0.041 0.000 2.151 46 I HA -0.186 3.984 4.170 0.000 0.000 0.243 46 I C 3.137 179.215 176.117 -0.066 0.000 1.080 46 I CA 2.086 63.356 61.300 -0.050 0.000 1.339 46 I CB -0.822 37.153 38.000 -0.041 0.000 1.039 46 I HN 0.640 nan 8.210 nan 0.000 0.409 47 G N 0.404 109.169 108.800 -0.058 0.000 2.440 47 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 47 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 47 G C 1.750 176.570 174.900 -0.133 0.000 1.154 47 G CA 0.963 46.023 45.100 -0.066 0.000 0.767 47 G HN 0.313 nan 8.290 nan 0.000 0.552 48 R N 0.229 120.614 120.500 -0.191 0.000 2.070 48 R HA -0.082 4.258 4.340 0.000 0.000 0.232 48 R C 2.531 178.503 176.300 -0.547 0.000 1.138 48 R CA 1.586 57.452 56.100 -0.390 0.000 0.936 48 R CB -0.262 29.806 30.300 -0.387 0.000 0.839 48 R HN 0.205 nan 8.270 nan 0.000 0.429 49 E N 0.578 120.573 120.200 -0.343 0.000 2.114 49 E HA -0.283 4.068 4.350 0.000 0.000 0.199 49 E C 2.011 178.569 176.600 -0.070 0.000 1.008 49 E CA 1.753 58.032 56.400 -0.202 0.000 0.810 49 E CB -0.317 29.362 29.700 -0.035 0.000 0.739 49 E HN 0.519 nan 8.360 nan 0.000 0.456 50 M N 0.059 119.631 119.600 -0.046 0.000 2.086 50 M HA -0.141 4.339 4.480 0.000 0.000 0.261 50 M C 2.424 178.741 176.300 0.028 0.000 1.067 50 M CA 1.600 56.919 55.300 0.032 0.000 1.116 50 M CB -0.359 32.232 32.600 -0.015 0.000 1.348 50 M HN 0.100 nan 8.290 nan 0.000 0.407 51 A N -0.235 122.545 122.820 -0.066 0.000 1.940 51 A HA -0.191 4.129 4.320 0.000 0.000 0.219 51 A C 1.789 179.438 177.584 0.109 0.000 1.176 51 A CA 1.522 53.558 52.037 -0.001 0.000 0.631 51 A CB -0.872 18.103 19.000 -0.043 0.000 0.814 51 A HN 0.428 nan 8.150 nan 0.000 0.446 52 Y N -0.440 119.828 120.300 -0.053 0.000 2.092 52 Y HA -0.162 4.388 4.550 0.000 0.000 0.282 52 Y C 2.633 178.477 175.900 -0.093 0.000 1.126 52 Y CA 0.872 58.887 58.100 -0.143 0.000 1.111 52 Y CB -1.477 36.829 38.460 -0.257 0.000 0.987 52 Y HN 0.444 nan 8.280 nan 0.000 0.489 53 H N 0.034 119.184 119.070 0.134 0.000 2.330 53 H HA -0.227 4.329 4.556 0.000 0.000 0.290 53 H C 2.441 177.815 175.328 0.076 0.000 1.111 53 H CA 2.138 58.233 56.048 0.078 0.000 1.226 53 H CB -0.760 29.029 29.762 0.045 0.000 1.355 53 H HN 0.288 nan 8.280 nan 0.000 0.485 54 L N 0.028 121.374 121.223 0.205 0.000 2.042 54 L HA -0.212 4.128 4.340 0.000 0.000 0.210 54 L C 2.959 179.896 176.870 0.112 0.000 1.076 54 L CA 1.142 56.068 54.840 0.142 0.000 0.749 54 L CB -0.493 41.634 42.059 0.113 0.000 0.893 54 L HN 0.243 nan 8.230 nan 0.000 0.432 55 A N 0.131 123.013 122.820 0.103 0.000 1.851 55 A HA -0.267 4.053 4.320 0.000 0.000 0.216 55 A C 2.252 179.860 177.584 0.039 0.000 1.195 55 A CA 1.993 54.066 52.037 0.060 0.000 0.622 55 A CB -0.529 18.499 19.000 0.047 0.000 0.831 55 A HN 0.300 nan 8.150 nan 0.000 0.444 56 K N -1.119 119.304 120.400 0.038 0.000 2.362 56 K HA -0.080 4.241 4.320 0.000 0.000 0.202 56 K C 1.508 178.142 176.600 0.056 0.000 1.045 56 K CA 1.579 57.886 56.287 0.034 0.000 0.936 56 K CB -0.243 32.280 32.500 0.039 0.000 0.747 56 K HN 0.561 nan 8.250 nan 0.000 0.467 57 M N -1.271 118.375 119.600 0.076 0.000 2.371 57 M HA 0.148 4.628 4.480 0.000 0.000 0.246 57 M C 0.559 176.888 176.300 0.047 0.000 1.103 57 M CA 0.236 55.578 55.300 0.070 0.000 1.010 57 M CB 1.261 33.923 32.600 0.104 0.000 1.457 57 M HN 0.263 nan 8.290 nan 0.000 0.486 58 G N 1.585 110.406 108.800 0.035 0.000 2.212 58 G HA2 -0.155 3.805 3.960 0.000 0.000 0.255 58 G HA3 -0.155 3.805 3.960 0.000 0.000 0.255 58 G C 0.024 174.936 174.900 0.020 0.000 1.062 58 G CA 0.057 45.163 45.100 0.011 0.000 0.815 58 G HN 0.657 nan 8.290 nan 0.000 0.497 59 A N 0.106 122.953 122.820 0.045 0.000 2.304 59 A HA 0.625 4.945 4.320 0.000 0.000 0.271 59 A C 0.549 178.159 177.584 0.042 0.000 1.091 59 A CA -0.437 51.650 52.037 0.082 0.000 0.812 59 A CB 0.274 19.335 19.000 0.102 0.000 1.056 59 A HN 0.519 nan 8.150 nan 0.000 0.489 60 H N 1.436 120.539 119.070 0.054 0.000 3.205 60 H HA 0.200 4.756 4.556 -0.000 0.000 0.262 60 H C -0.307 175.065 175.328 0.073 0.000 1.333 60 H CA 0.058 56.144 56.048 0.064 0.000 1.499 60 H CB -0.094 29.691 29.762 0.038 0.000 1.609 60 H HN 0.305 nan 8.280 nan 0.000 0.498 61 V N 4.041 124.051 119.914 0.159 0.000 2.732 61 V HA 0.047 4.168 4.120 0.000 0.000 0.297 61 V C 0.595 176.802 176.094 0.189 0.000 1.060 61 V CA -0.369 62.023 62.300 0.153 0.000 1.038 61 V CB 1.950 33.854 31.823 0.134 0.000 1.003 61 V HN 0.399 nan 8.190 nan 0.000 0.481 62 V N 5.338 125.357 119.914 0.175 0.000 2.454 62 V HA 0.234 4.355 4.120 0.000 0.000 0.267 62 V C 0.067 176.320 176.094 0.264 0.000 0.993 62 V CA -0.302 62.127 62.300 0.214 0.000 0.836 62 V CB 1.453 33.357 31.823 0.136 0.000 1.055 62 V HN 0.625 nan 8.190 nan 0.000 0.452 63 V N 3.251 123.318 119.914 0.255 0.000 3.376 63 V HA 0.465 4.586 4.120 0.000 0.000 0.303 63 V C 0.626 176.860 176.094 0.234 0.000 1.100 63 V CA 0.804 63.233 62.300 0.216 0.000 1.126 63 V CB 1.807 33.736 31.823 0.176 0.000 1.085 63 V HN 0.881 nan 8.190 nan 0.000 0.480 64 T N 1.153 115.764 114.554 0.095 0.000 2.886 64 T HA 0.715 5.065 4.350 0.000 0.000 0.330 64 T C -1.162 173.494 174.700 -0.073 0.000 1.488 64 T CA 0.325 62.411 62.100 -0.022 0.000 1.054 64 T CB 1.449 70.117 68.868 -0.334 0.000 1.348 64 T HN 1.684 nan 8.240 nan 0.000 0.489 65 A N 2.676 125.441 122.820 -0.093 0.000 2.481 65 A HA 0.579 4.900 4.320 0.000 0.000 0.295 65 A C 0.280 177.783 177.584 -0.136 0.000 0.986 65 A CA -0.475 51.498 52.037 -0.106 0.000 0.617 65 A CB 0.435 19.384 19.000 -0.084 0.000 1.364 65 A HN 0.800 nan 8.150 nan 0.000 0.452 66 R N 0.305 120.725 120.500 -0.134 0.000 2.115 66 R HA 0.063 4.403 4.340 0.000 0.000 0.226 66 R C 0.309 176.527 176.300 -0.136 0.000 1.100 66 R CA 1.353 57.361 56.100 -0.154 0.000 0.980 66 R CB -0.052 30.171 30.300 -0.129 0.000 0.875 66 R HN 0.574 nan 8.270 nan 0.000 0.445 67 S N 2.188 117.814 115.700 -0.124 0.000 3.065 67 S HA 0.034 4.504 4.470 0.000 0.000 0.311 67 S C 0.910 175.397 174.600 -0.189 0.000 1.204 67 S CA -0.128 57.996 58.200 -0.126 0.000 1.040 67 S CB 0.612 63.752 63.200 -0.099 0.000 1.436 67 S HN 0.300 nan 8.310 nan 0.000 0.532 68 K N 2.209 122.499 120.400 -0.183 0.000 2.057 68 K HA -0.088 4.232 4.320 0.000 0.000 0.206 68 K C 0.951 177.371 176.600 -0.300 0.000 1.050 68 K CA 0.934 57.057 56.287 -0.272 0.000 0.935 68 K CB -0.089 32.355 32.500 -0.093 0.000 0.715 68 K HN 0.260 nan 8.250 nan 0.000 0.439 69 E N 1.068 121.178 120.200 -0.150 0.000 2.153 69 E HA -0.103 4.247 4.350 0.000 0.000 0.194 69 E C 2.023 178.547 176.600 -0.126 0.000 0.988 69 E CA 1.521 57.860 56.400 -0.101 0.000 0.811 69 E CB -0.505 29.165 29.700 -0.050 0.000 0.746 69 E HN 0.436 nan 8.360 nan 0.000 0.466 70 T N 1.580 116.046 114.554 -0.145 0.000 2.942 70 T HA 0.058 4.408 4.350 0.000 0.000 0.265 70 T C 2.119 176.732 174.700 -0.145 0.000 1.062 70 T CA 0.267 62.303 62.100 -0.106 0.000 1.139 70 T CB -0.064 68.755 68.868 -0.082 0.000 0.883 70 T HN 0.063 nan 8.240 nan 0.000 0.468 71 L N 0.825 121.862 121.223 -0.309 0.000 2.012 71 L HA -0.196 4.144 4.340 0.000 0.000 0.210 71 L C 2.880 179.601 176.870 -0.248 0.000 1.073 71 L CA 1.537 56.143 54.840 -0.391 0.000 0.748 71 L CB -0.618 40.971 42.059 -0.784 0.000 0.891 71 L HN 0.266 nan 8.230 nan 0.000 0.431 72 Q N 0.290 119.902 119.800 -0.312 0.000 2.061 72 Q HA -0.269 4.072 4.340 0.000 0.000 0.204 72 Q C 2.196 178.266 176.000 0.117 0.000 0.984 72 Q CA 1.888 57.770 55.803 0.131 0.000 0.846 72 Q CB 0.061 28.906 28.738 0.179 0.000 0.902 72 Q HN 0.141 nan 8.270 nan 0.000 0.421 73 K N -0.757 119.677 120.400 0.056 0.000 2.059 73 K HA -0.171 4.149 4.320 0.000 0.000 0.212 73 K C 1.821 178.518 176.600 0.162 0.000 1.050 73 K CA 1.510 57.848 56.287 0.085 0.000 0.927 73 K CB -0.514 32.023 32.500 0.062 0.000 0.714 73 K HN 0.085 nan 8.250 nan 0.000 0.447 74 V N -0.384 119.632 119.914 0.169 0.000 2.270 74 V HA -0.231 3.890 4.120 0.000 0.000 0.245 74 V C 2.176 178.432 176.094 0.270 0.000 1.043 74 V CA 1.655 64.122 62.300 0.278 0.000 1.014 74 V CB -0.395 31.514 31.823 0.143 0.000 0.645 74 V HN 0.093 nan 8.190 nan 0.000 0.447 75 V N 0.215 120.259 119.914 0.216 0.000 2.252 75 V HA -0.329 3.791 4.120 0.000 0.000 0.249 75 V C 2.805 178.986 176.094 0.144 0.000 1.056 75 V CA 2.683 65.100 62.300 0.194 0.000 1.022 75 V CB -0.827 31.131 31.823 0.225 0.000 0.641 75 V HN 0.710 nan 8.190 nan 0.000 0.445 76 S N -0.804 114.979 115.700 0.139 0.000 2.359 76 S HA -0.355 4.115 4.470 0.000 0.000 0.223 76 S C 2.031 176.701 174.600 0.116 0.000 1.039 76 S CA 2.257 60.515 58.200 0.096 0.000 1.042 76 S CB -0.761 62.486 63.200 0.079 0.000 0.915 76 S HN 0.823 nan 8.310 nan 0.000 0.439 77 H N -1.161 117.912 119.070 0.005 0.000 2.559 77 H HA 0.037 4.593 4.556 0.000 0.000 0.273 77 H C 1.710 176.965 175.328 -0.122 0.000 1.000 77 H CA 0.776 56.766 56.048 -0.098 0.000 1.195 77 H CB -0.088 29.560 29.762 -0.189 0.000 1.368 77 H HN 0.512 nan 8.280 nan 0.000 0.592 78 C N -0.128 119.210 119.300 0.064 0.000 2.519 78 C HA 0.017 4.478 4.460 0.000 0.000 0.281 78 C C 2.647 177.645 174.990 0.014 0.000 1.331 78 C CA -0.035 59.000 59.018 0.028 0.000 1.725 78 C CB -0.624 27.191 27.740 0.124 0.000 2.079 78 C HN 0.568 nan 8.230 nan 0.000 0.496 79 L N 0.721 121.960 121.223 0.027 0.000 2.079 79 L HA -0.190 4.150 4.340 0.000 0.000 0.210 79 L C 2.569 179.443 176.870 0.008 0.000 1.081 79 L CA 1.601 56.444 54.840 0.005 0.000 0.752 79 L CB -0.769 41.288 42.059 -0.004 0.000 0.896 79 L HN 0.484 nan 8.230 nan 0.000 0.433 80 E N 0.032 120.252 120.200 0.033 0.000 2.106 80 E HA -0.183 4.168 4.350 0.000 0.000 0.192 80 E C 2.264 178.879 176.600 0.024 0.000 0.984 80 E CA 0.931 57.356 56.400 0.042 0.000 0.806 80 E CB -0.000 29.761 29.700 0.101 0.000 0.750 80 E HN 0.502 nan 8.360 nan 0.000 0.458 81 L N -0.973 120.243 121.223 -0.011 0.000 2.418 81 L HA 0.058 4.398 4.340 0.000 0.000 0.218 81 L C 1.366 178.219 176.870 -0.028 0.000 1.125 81 L CA 0.709 55.518 54.840 -0.052 0.000 0.835 81 L CB 0.366 42.327 42.059 -0.164 0.000 0.953 81 L HN 0.326 nan 8.230 nan 0.000 0.454 82 G N -0.966 107.823 108.800 -0.019 0.000 2.276 82 G HA2 -0.095 3.866 3.960 0.000 0.000 0.177 82 G HA3 -0.095 3.866 3.960 0.000 0.000 0.177 82 G C 0.333 175.218 174.900 -0.024 0.000 1.017 82 G CA -0.256 44.835 45.100 -0.016 0.000 0.750 82 G HN 0.325 nan 8.290 nan 0.000 0.506 83 A N 0.567 123.372 122.820 -0.024 0.000 2.587 83 A HA 0.599 4.919 4.320 0.000 0.000 0.233 83 A C 1.944 179.459 177.584 -0.114 0.000 1.049 83 A CA 1.236 53.247 52.037 -0.044 0.000 0.754 83 A CB 0.258 19.247 19.000 -0.018 0.000 0.977 83 A HN 1.823 nan 8.150 nan 0.000 0.509 84 A N 1.814 124.509 122.820 -0.209 0.000 1.986 84 A HA 0.247 4.567 4.320 0.000 0.000 0.220 84 A C 1.298 178.610 177.584 -0.453 0.000 1.171 84 A CA 2.159 53.950 52.037 -0.409 0.000 0.640 84 A CB -0.390 18.126 19.000 -0.807 0.000 0.811 84 A HN 2.270 nan 8.150 nan 0.000 0.451 85 S N -3.807 111.685 115.700 -0.348 0.000 2.622 85 S HA 0.551 5.021 4.470 0.000 0.000 0.275 85 S C -1.472 173.164 174.600 0.061 0.000 1.112 85 S CA 0.256 58.397 58.200 -0.098 0.000 0.837 85 S CB 0.632 63.843 63.200 0.018 0.000 1.082 85 S HN 1.857 nan 8.310 nan 0.000 0.456 86 A N 3.208 126.112 122.820 0.140 0.000 2.518 86 A HA 0.715 5.036 4.320 0.000 0.000 0.295 86 A C -1.215 176.334 177.584 -0.057 0.000 1.052 86 A CA -0.582 51.537 52.037 0.136 0.000 0.824 86 A CB 0.644 19.678 19.000 0.057 0.000 1.325 86 A HN 0.855 nan 8.150 nan 0.000 0.394 87 H N 0.408 119.526 119.070 0.080 0.000 2.941 87 H HA 0.741 5.297 4.556 0.000 0.000 0.344 87 H C -1.348 174.068 175.328 0.147 0.000 1.235 87 H CA -0.451 55.621 56.048 0.039 0.000 1.149 87 H CB 2.357 32.118 29.762 -0.001 0.000 1.885 87 H HN 0.903 nan 8.280 nan 0.000 0.558 88 Y N -0.862 119.580 120.300 0.237 0.000 2.597 88 Y HA 0.712 5.262 4.550 0.000 0.000 0.340 88 Y C -1.865 174.165 175.900 0.217 0.000 1.097 88 Y CA -1.299 56.919 58.100 0.197 0.000 1.037 88 Y CB 1.261 39.794 38.460 0.122 0.000 1.305 88 Y HN 0.469 nan 8.280 nan 0.000 0.463 89 I N 2.106 123.026 120.570 0.584 0.000 2.722 89 I HA 0.780 4.950 4.170 0.000 0.000 0.295 89 I C -1.100 175.278 176.117 0.434 0.000 1.161 89 I CA -1.413 60.188 61.300 0.502 0.000 1.032 89 I CB 2.383 40.718 38.000 0.559 0.000 1.244 89 I HN 0.971 nan 8.210 nan 0.000 0.421 90 A N 3.564 126.572 122.820 0.314 0.000 2.356 90 A HA 0.973 5.293 4.320 0.000 0.000 0.310 90 A C -0.406 177.008 177.584 -0.282 0.000 1.075 90 A CA -0.410 51.654 52.037 0.044 0.000 0.746 90 A CB 1.731 20.732 19.000 0.002 0.000 1.221 90 A HN 0.946 nan 8.150 nan 0.000 0.443 91 G N -0.486 107.909 108.800 -0.675 0.000 2.559 91 G HA2 0.562 4.522 3.960 0.000 0.000 0.291 91 G HA3 0.562 4.522 3.960 0.000 0.000 0.291 91 G C -1.098 173.239 174.900 -0.938 0.000 1.424 91 G CA -0.019 44.054 45.100 -1.711 0.000 0.786 91 G HN 0.872 nan 8.290 nan 0.000 0.485 92 T N 0.924 115.037 114.554 -0.735 0.000 2.794 92 T HA 0.408 4.758 4.350 0.000 0.000 0.280 92 T C 1.254 175.911 174.700 -0.072 0.000 0.987 92 T CA -0.643 61.286 62.100 -0.284 0.000 0.993 92 T CB 0.785 69.549 68.868 -0.172 0.000 0.939 92 T HN 0.302 nan 8.240 nan 0.000 0.449 93 M N 3.327 122.907 119.600 -0.035 0.000 2.682 93 M HA 0.101 4.582 4.480 0.000 0.000 0.235 93 M C 1.426 177.780 176.300 0.088 0.000 1.114 93 M CA 0.671 55.999 55.300 0.048 0.000 1.053 93 M CB -0.903 31.626 32.600 -0.118 0.000 1.599 93 M HN 0.721 nan 8.290 nan 0.000 0.520 94 E N 0.352 120.583 120.200 0.053 0.000 2.338 94 E HA -0.115 4.235 4.350 0.000 0.000 0.197 94 E C 0.350 176.988 176.600 0.063 0.000 1.007 94 E CA 0.500 56.934 56.400 0.056 0.000 0.849 94 E CB 0.112 29.831 29.700 0.031 0.000 0.774 94 E HN 0.308 nan 8.360 nan 0.000 0.506 95 D N -0.195 120.258 120.400 0.087 0.000 2.392 95 D HA 0.054 4.694 4.640 0.000 0.000 0.228 95 D C 0.913 177.297 176.300 0.141 0.000 1.074 95 D CA -0.289 53.773 54.000 0.103 0.000 0.838 95 D CB 0.883 41.745 40.800 0.104 0.000 1.067 95 D HN -0.224 nan 8.370 nan 0.000 0.511 96 M N 2.183 121.837 119.600 0.091 0.000 2.108 96 M HA -0.114 4.366 4.480 0.000 0.000 0.261 96 M C 1.686 178.032 176.300 0.076 0.000 1.066 96 M CA 1.298 56.640 55.300 0.070 0.000 1.107 96 M CB -1.353 31.268 32.600 0.036 0.000 1.356 96 M HN 0.388 nan 8.290 nan 0.000 0.406 97 T N 0.776 115.383 114.554 0.088 0.000 2.674 97 T HA -0.161 4.190 4.350 0.000 0.000 0.265 97 T C 1.592 176.364 174.700 0.120 0.000 1.039 97 T CA 1.451 63.602 62.100 0.085 0.000 1.150 97 T CB -0.676 68.243 68.868 0.085 0.000 0.864 97 T HN 0.316 nan 8.240 nan 0.000 0.427 98 F N 2.676 122.648 119.950 0.036 0.000 2.087 98 F HA -0.168 4.360 4.527 0.001 0.000 0.299 98 F C 2.449 178.306 175.800 0.096 0.000 1.100 98 F CA 1.161 59.192 58.000 0.052 0.000 1.226 98 F CB -0.863 38.144 39.000 0.011 0.000 0.983 98 F HN 0.156 nan 8.300 nan 0.000 0.479 99 A N -0.228 122.561 122.820 -0.052 0.000 1.902 99 A HA -0.237 4.084 4.320 0.000 0.000 0.217 99 A C 2.266 179.812 177.584 -0.065 0.000 1.181 99 A CA 1.790 53.750 52.037 -0.127 0.000 0.623 99 A CB -1.077 17.945 19.000 0.038 0.000 0.818 99 A HN 0.618 nan 8.150 nan 0.000 0.443 100 E N -0.502 119.679 120.200 -0.032 0.000 2.031 100 E HA -0.263 4.088 4.350 0.000 0.000 0.193 100 E C 2.204 178.767 176.600 -0.063 0.000 0.994 100 E CA 1.529 57.913 56.400 -0.028 0.000 0.800 100 E CB -0.167 29.528 29.700 -0.009 0.000 0.752 100 E HN 0.736 nan 8.360 nan 0.000 0.447 101 Q N -0.467 119.295 119.800 -0.063 0.000 2.119 101 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 101 Q C 1.961 177.885 176.000 -0.127 0.000 0.972 101 Q CA 1.321 57.084 55.803 -0.067 0.000 0.847 101 Q CB -0.257 28.477 28.738 -0.007 0.000 0.903 101 Q HN 0.348 nan 8.270 nan 0.000 0.433 102 F N 0.565 120.281 119.950 -0.389 0.000 2.087 102 F HA -0.278 4.249 4.527 0.000 0.000 0.299 102 F C 1.807 177.461 175.800 -0.243 0.000 1.100 102 F CA 1.331 59.055 58.000 -0.460 0.000 1.226 102 F CB -0.535 37.940 39.000 -0.876 0.000 0.983 102 F HN -0.161 nan 8.300 nan 0.000 0.479 103 V N 0.714 120.310 119.914 -0.529 0.000 2.358 103 V HA -0.269 3.851 4.120 0.000 0.000 0.246 103 V C 2.833 178.679 176.094 -0.413 0.000 1.047 103 V CA 1.748 63.705 62.300 -0.572 0.000 1.035 103 V CB -1.516 30.175 31.823 -0.220 0.000 0.658 103 V HN 0.558 nan 8.190 nan 0.000 0.452 104 A N -0.871 121.792 122.820 -0.260 0.000 1.873 104 A HA -0.362 3.958 4.320 0.000 0.000 0.218 104 A C 2.148 179.605 177.584 -0.211 0.000 1.193 104 A CA 2.421 54.346 52.037 -0.186 0.000 0.629 104 A CB -0.615 18.313 19.000 -0.119 0.000 0.826 104 A HN 0.608 nan 8.150 nan 0.000 0.447 105 Q N -1.016 118.644 119.800 -0.234 0.000 2.084 105 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 105 Q C 2.279 178.123 176.000 -0.259 0.000 0.978 105 Q CA 1.524 57.210 55.803 -0.195 0.000 0.844 105 Q CB -0.368 28.299 28.738 -0.118 0.000 0.898 105 Q HN 0.698 nan 8.270 nan 0.000 0.426 106 A N 0.174 122.728 122.820 -0.442 0.000 2.172 106 A HA -0.018 4.302 4.320 0.000 0.000 0.216 106 A C 1.953 179.373 177.584 -0.274 0.000 1.154 106 A CA 1.244 53.044 52.037 -0.394 0.000 0.701 106 A CB -0.677 17.949 19.000 -0.623 0.000 0.789 106 A HN 0.479 nan 8.150 nan 0.000 0.465 107 G N 0.149 108.796 108.800 -0.255 0.000 2.496 107 G HA2 -0.128 3.832 3.960 0.000 0.000 0.214 107 G HA3 -0.128 3.832 3.960 0.000 0.000 0.214 107 G C 1.543 176.351 174.900 -0.153 0.000 1.234 107 G CA 0.728 45.719 45.100 -0.182 0.000 0.807 107 G HN 0.358 nan 8.290 nan 0.000 0.543 108 K N 0.190 120.506 120.400 -0.140 0.000 2.089 108 K HA -0.099 4.221 4.320 0.000 0.000 0.210 108 K C 2.428 178.946 176.600 -0.137 0.000 1.048 108 K CA 0.821 57.038 56.287 -0.117 0.000 0.926 108 K CB -0.797 31.645 32.500 -0.098 0.000 0.714 108 K HN 0.240 nan 8.250 nan 0.000 0.448 109 L N -0.119 120.997 121.223 -0.179 0.000 2.265 109 L HA -0.012 4.328 4.340 0.000 0.000 0.215 109 L C 2.242 178.960 176.870 -0.253 0.000 1.117 109 L CA 1.296 55.982 54.840 -0.257 0.000 0.782 109 L CB -0.137 41.710 42.059 -0.353 0.000 0.914 109 L HN 0.177 nan 8.230 nan 0.000 0.441 110 M N -2.197 117.293 119.600 -0.184 0.000 2.279 110 M HA 0.290 4.770 4.480 0.000 0.000 0.306 110 M C 0.717 176.913 176.300 -0.174 0.000 0.965 110 M CA 0.368 55.577 55.300 -0.150 0.000 1.038 110 M CB 0.992 33.525 32.600 -0.111 0.000 1.636 110 M HN 0.163 nan 8.290 nan 0.000 0.574 111 G N 1.903 110.617 108.800 -0.143 0.000 2.326 111 G HA2 0.050 4.010 3.960 0.000 0.000 0.286 111 G HA3 0.050 4.010 3.960 0.000 0.000 0.286 111 G C 0.305 175.133 174.900 -0.119 0.000 1.096 111 G CA 0.219 45.245 45.100 -0.124 0.000 1.003 111 G HN 1.032 nan 8.290 nan 0.000 0.503 112 G N -1.611 107.122 108.800 -0.112 0.000 2.655 112 G HA2 0.383 4.343 3.960 0.000 0.000 0.680 112 G HA3 0.383 4.343 3.960 0.000 0.000 0.680 112 G C -0.689 174.152 174.900 -0.098 0.000 1.302 112 G CA -0.100 44.942 45.100 -0.098 0.000 0.872 112 G HN 2.028 nan 8.290 nan 0.000 0.540 113 L N -0.857 120.320 121.223 -0.076 0.000 2.526 113 L HA 0.769 5.110 4.340 0.000 0.000 0.263 113 L C -0.150 176.699 176.870 -0.035 0.000 0.943 113 L CA -0.451 54.354 54.840 -0.059 0.000 0.859 113 L CB 2.034 44.053 42.059 -0.066 0.000 1.313 113 L HN 0.539 nan 8.230 nan 0.000 0.406 114 D N 4.138 124.527 120.400 -0.018 0.000 2.388 114 D HA 0.241 4.881 4.640 0.000 0.000 0.208 114 D C -0.092 176.214 176.300 0.010 0.000 1.035 114 D CA 0.815 54.813 54.000 -0.002 0.000 0.875 114 D CB 0.714 41.518 40.800 0.007 0.000 0.984 114 D HN 0.389 nan 8.370 nan 0.000 0.508 115 M N 1.296 120.902 119.600 0.011 0.000 2.265 115 M HA 0.133 4.614 4.480 0.000 0.000 0.251 115 M C -2.012 174.295 176.300 0.011 0.000 1.005 115 M CA -0.666 54.644 55.300 0.016 0.000 0.998 115 M CB 2.515 35.130 32.600 0.024 0.000 2.070 115 M HN -0.203 nan 8.290 nan 0.000 0.476 116 L N 6.606 127.832 121.223 0.006 0.000 2.270 116 L HA 0.533 4.873 4.340 0.000 0.000 0.286 116 L C -1.066 175.783 176.870 -0.035 0.000 1.059 116 L CA 0.179 55.018 54.840 -0.001 0.000 0.839 116 L CB 0.314 42.379 42.059 0.009 0.000 1.221 116 L HN 0.569 nan 8.230 nan 0.000 0.431 117 I N 6.313 126.863 120.570 -0.032 0.000 2.304 117 I HA 0.218 4.388 4.170 0.000 0.000 0.291 117 I C -0.526 175.522 176.117 -0.115 0.000 1.018 117 I CA -0.292 60.966 61.300 -0.070 0.000 1.260 117 I CB 0.794 38.769 38.000 -0.041 0.000 1.390 117 I HN 0.426 nan 8.210 nan 0.000 0.475 118 L N 7.377 128.461 121.223 -0.232 0.000 2.295 118 L HA 0.365 4.706 4.340 0.000 0.000 0.281 118 L C 0.814 177.434 176.870 -0.417 0.000 1.018 118 L CA -0.072 54.476 54.840 -0.487 0.000 0.841 118 L CB 0.862 42.401 42.059 -0.867 0.000 1.218 118 L HN 0.667 nan 8.230 nan 0.000 0.424 119 N N 1.685 120.252 118.700 -0.223 0.000 2.325 119 N HA -0.035 4.705 4.740 0.000 0.000 0.220 119 N C 0.399 175.949 175.510 0.068 0.000 1.176 119 N CA -0.331 52.702 53.050 -0.029 0.000 0.861 119 N CB 0.625 39.104 38.487 -0.014 0.000 1.230 119 N HN 0.691 nan 8.380 nan 0.000 0.479 120 H N 1.609 120.746 119.070 0.111 0.000 2.771 120 H HA 0.317 4.873 4.556 0.000 0.000 0.364 120 H C 0.225 175.686 175.328 0.222 0.000 1.133 120 H CA 0.194 56.326 56.048 0.139 0.000 1.423 120 H CB 0.904 30.723 29.762 0.095 0.000 1.425 120 H HN 0.225 nan 8.280 nan 0.000 0.606 121 I N -1.652 119.074 120.570 0.260 0.000 3.095 121 I HA 0.371 4.541 4.170 0.000 0.000 0.310 121 I C -0.098 176.144 176.117 0.208 0.000 1.196 121 I CA -1.215 60.207 61.300 0.204 0.000 0.985 121 I CB 2.323 40.428 38.000 0.175 0.000 1.250 121 I HN 0.546 nan 8.210 nan 0.000 0.446 122 T N 1.301 115.964 114.554 0.183 0.000 2.788 122 T HA 0.248 4.598 4.350 0.000 0.000 0.287 122 T C 0.196 174.993 174.700 0.162 0.000 1.007 122 T CA -0.208 61.988 62.100 0.161 0.000 1.005 122 T CB 0.165 69.124 68.868 0.152 0.000 1.012 122 T HN 0.647 nan 8.240 nan 0.000 0.530 123 N N 1.654 120.437 118.700 0.138 0.000 2.508 123 N HA 0.368 5.108 4.740 0.000 0.000 0.264 123 N C -0.201 175.411 175.510 0.171 0.000 1.216 123 N CA 0.118 53.234 53.050 0.110 0.000 0.943 123 N CB 1.169 39.691 38.487 0.058 0.000 1.113 123 N HN 0.644 nan 8.380 nan 0.000 0.447 124 T N -1.400 113.219 114.554 0.108 0.000 2.792 124 T HA 0.636 4.986 4.350 0.000 0.000 0.303 124 T C -1.016 173.680 174.700 -0.006 0.000 1.310 124 T CA -0.624 61.541 62.100 0.109 0.000 1.007 124 T CB 0.511 69.534 68.868 0.258 0.000 1.335 124 T HN 0.527 nan 8.240 nan 0.000 0.504 125 S N 1.177 116.856 115.700 -0.035 0.000 2.745 125 S HA 0.771 5.242 4.470 0.000 0.000 0.306 125 S C -0.983 173.589 174.600 -0.046 0.000 1.137 125 S CA -1.034 57.134 58.200 -0.053 0.000 0.900 125 S CB 0.786 63.952 63.200 -0.057 0.000 1.176 125 S HN 0.722 nan 8.310 nan 0.000 0.520 126 L N 2.098 123.291 121.223 -0.049 0.000 2.261 126 L HA 0.554 4.895 4.340 0.000 0.000 0.289 126 L C -0.220 176.639 176.870 -0.019 0.000 1.059 126 L CA -0.327 54.490 54.840 -0.037 0.000 0.816 126 L CB -0.300 41.733 42.059 -0.044 0.000 1.191 126 L HN 0.583 nan 8.230 nan 0.000 0.431 127 N N 3.304 122.000 118.700 -0.007 0.000 2.598 127 N HA 0.435 5.176 4.740 0.000 0.000 0.263 127 N C -0.882 174.606 175.510 -0.035 0.000 1.254 127 N CA -0.726 52.313 53.050 -0.018 0.000 0.863 127 N CB 2.552 41.022 38.487 -0.029 0.000 1.586 127 N HN 0.335 nan 8.380 nan 0.000 0.491 128 L N 1.073 122.237 121.223 -0.098 0.000 2.483 128 L HA 0.184 4.524 4.340 0.000 0.000 0.276 128 L C 0.377 177.031 176.870 -0.359 0.000 1.213 128 L CA -0.001 54.721 54.840 -0.197 0.000 0.843 128 L CB 0.051 41.940 42.059 -0.283 0.000 1.107 128 L HN 0.486 nan 8.230 nan 0.000 0.487 129 F N 2.253 122.001 119.950 -0.337 0.000 2.410 129 F HA 0.224 4.752 4.527 0.000 0.000 0.348 129 F C 0.988 176.573 175.800 -0.358 0.000 1.106 129 F CA 0.056 57.911 58.000 -0.243 0.000 1.163 129 F CB 0.377 39.324 39.000 -0.090 0.000 1.129 129 F HN 0.404 nan 8.300 nan 0.000 0.516 130 H N 3.193 121.736 119.070 -0.878 0.000 2.326 130 H HA 0.149 4.705 4.556 0.001 0.000 0.272 130 H C 0.227 175.071 175.328 -0.808 0.000 0.949 130 H CA 0.948 56.632 56.048 -0.606 0.000 1.175 130 H CB 0.601 30.189 29.762 -0.289 0.000 1.462 130 H HN 0.717 nan 8.280 nan 0.000 0.514 131 D N -0.578 119.372 120.400 -0.750 0.000 2.912 131 D HA -0.063 4.577 4.640 0.000 0.000 0.297 131 D C -0.485 175.662 176.300 -0.254 0.000 1.636 131 D CA -0.175 53.571 54.000 -0.423 0.000 0.868 131 D CB -0.926 39.782 40.800 -0.153 0.000 1.484 131 D HN -0.070 nan 8.370 nan 0.000 0.423 132 D N 1.519 121.732 120.400 -0.312 0.000 2.551 132 D HA 0.193 4.834 4.640 0.000 0.000 0.223 132 D C 1.595 177.986 176.300 0.153 0.000 1.144 132 D CA -0.251 53.738 54.000 -0.018 0.000 1.025 132 D CB -0.066 40.761 40.800 0.045 0.000 1.085 132 D HN 0.295 nan 8.370 nan 0.000 0.506 133 I N 1.098 121.682 120.570 0.023 0.000 2.264 133 I HA -0.318 3.852 4.170 0.000 0.000 0.248 133 I C 1.605 177.726 176.117 0.007 0.000 1.111 133 I CA 1.097 62.402 61.300 0.008 0.000 1.382 133 I CB -0.277 37.621 38.000 -0.170 0.000 1.060 133 I HN 0.426 nan 8.210 nan 0.000 0.418 134 H N -1.309 117.842 119.070 0.135 0.000 2.423 134 H HA -0.173 4.384 4.556 0.000 0.000 0.297 134 H C 2.261 177.686 175.328 0.162 0.000 1.075 134 H CA 1.396 57.514 56.048 0.118 0.000 1.342 134 H CB -0.147 29.672 29.762 0.094 0.000 1.395 134 H HN 0.407 nan 8.280 nan 0.000 0.530 135 H N 0.284 119.470 119.070 0.194 0.000 2.428 135 H HA -0.072 4.484 4.556 0.000 0.000 0.296 135 H C 1.951 177.364 175.328 0.142 0.000 1.062 135 H CA 1.026 57.168 56.048 0.156 0.000 1.350 135 H CB 0.358 30.207 29.762 0.145 0.000 1.403 135 H HN 0.166 nan 8.280 nan 0.000 0.533 136 V N 1.250 121.214 119.914 0.083 0.000 2.244 136 V HA -0.249 3.871 4.120 0.000 0.000 0.244 136 V C 2.734 178.808 176.094 -0.033 0.000 1.042 136 V CA 2.089 64.370 62.300 -0.032 0.000 1.006 136 V CB -0.724 31.101 31.823 0.003 0.000 0.641 136 V HN 0.363 nan 8.190 nan 0.000 0.446 137 R N 0.544 121.064 120.500 0.034 0.000 2.096 137 R HA -0.284 4.056 4.340 0.000 0.000 0.240 137 R C 2.416 178.743 176.300 0.046 0.000 1.139 137 R CA 2.494 58.623 56.100 0.048 0.000 0.952 137 R CB -0.314 30.038 30.300 0.087 0.000 0.854 137 R HN 0.527 nan 8.270 nan 0.000 0.436 138 K N -0.291 120.146 120.400 0.062 0.000 2.057 138 K HA -0.055 4.265 4.320 0.000 0.000 0.206 138 K C 2.009 178.623 176.600 0.023 0.000 1.050 138 K CA 1.724 58.049 56.287 0.065 0.000 0.935 138 K CB 0.014 32.584 32.500 0.116 0.000 0.715 138 K HN 0.101 nan 8.250 nan 0.000 0.439 139 S N 0.787 116.447 115.700 -0.066 0.000 2.359 139 S HA -0.152 4.318 4.470 0.000 0.000 0.224 139 S C 1.865 176.445 174.600 -0.034 0.000 1.035 139 S CA 1.417 59.564 58.200 -0.088 0.000 1.018 139 S CB -0.157 62.911 63.200 -0.221 0.000 0.876 139 S HN 0.297 nan 8.310 nan 0.000 0.448 140 M N 1.307 120.898 119.600 -0.016 0.000 2.086 140 M HA -0.048 4.433 4.480 0.000 0.000 0.261 140 M C 2.135 178.485 176.300 0.084 0.000 1.067 140 M CA 1.339 56.673 55.300 0.056 0.000 1.116 140 M CB -1.325 31.317 32.600 0.071 0.000 1.348 140 M HN 0.279 nan 8.290 nan 0.000 0.407 141 E N 0.012 120.244 120.200 0.054 0.000 2.031 141 E HA -0.132 4.218 4.350 0.000 0.000 0.193 141 E C 2.269 178.905 176.600 0.060 0.000 0.994 141 E CA 1.357 57.784 56.400 0.045 0.000 0.800 141 E CB -0.425 29.304 29.700 0.048 0.000 0.752 141 E HN 0.325 nan 8.360 nan 0.000 0.447 142 V N 2.284 122.247 119.914 0.081 0.000 2.346 142 V HA -0.180 3.941 4.120 0.000 0.000 0.244 142 V C 1.730 177.908 176.094 0.139 0.000 1.037 142 V CA 1.622 64.014 62.300 0.154 0.000 1.029 142 V CB -0.483 31.439 31.823 0.166 0.000 0.663 142 V HN 0.161 nan 8.190 nan 0.000 0.454 143 N N -0.870 117.820 118.700 -0.016 0.000 2.409 143 N HA -0.028 4.713 4.740 0.000 0.000 0.179 143 N C 1.288 176.508 175.510 -0.484 0.000 1.032 143 N CA 1.081 53.971 53.050 -0.266 0.000 0.898 143 N CB -0.028 38.328 38.487 -0.218 0.000 0.971 143 N HN 0.572 nan 8.380 nan 0.000 0.441 144 F N 0.137 119.889 119.950 -0.331 0.000 2.362 144 F HA 0.335 4.862 4.527 0.000 0.000 0.264 144 F C 1.639 177.368 175.800 -0.118 0.000 0.905 144 F CA -0.096 57.732 58.000 -0.286 0.000 1.142 144 F CB -0.588 38.286 39.000 -0.209 0.000 1.250 144 F HN -0.221 nan 8.300 nan 0.000 0.771 145 L N 1.078 122.002 121.223 -0.498 0.000 2.043 145 L HA -0.234 4.106 4.340 0.000 0.000 0.212 145 L C 2.758 179.468 176.870 -0.266 0.000 1.075 145 L CA 1.972 56.471 54.840 -0.568 0.000 0.752 145 L CB -0.953 40.936 42.059 -0.284 0.000 0.891 145 L HN 0.476 nan 8.230 nan 0.000 0.432 146 S N -1.278 114.410 115.700 -0.019 0.000 2.399 146 S HA -0.219 4.251 4.470 0.000 0.000 0.231 146 S C 2.045 176.789 174.600 0.240 0.000 1.022 146 S CA 0.847 59.136 58.200 0.149 0.000 0.983 146 S CB -0.638 62.748 63.200 0.311 0.000 0.803 146 S HN 0.345 nan 8.310 nan 0.000 0.480 147 Y N 1.879 122.172 120.300 -0.010 0.000 2.224 147 Y HA 0.009 4.560 4.550 0.001 0.000 0.289 147 Y C 2.769 178.734 175.900 0.108 0.000 1.146 147 Y CA 0.203 58.353 58.100 0.082 0.000 1.182 147 Y CB -1.026 37.523 38.460 0.148 0.000 0.983 147 Y HN 0.156 nan 8.280 nan 0.000 0.524 148 V N -1.259 118.648 119.914 -0.012 0.000 2.270 148 V HA -0.245 3.875 4.120 0.000 0.000 0.245 148 V C 2.358 178.423 176.094 -0.049 0.000 1.043 148 V CA 1.556 63.737 62.300 -0.198 0.000 1.014 148 V CB -1.003 30.397 31.823 -0.705 0.000 0.645 148 V HN 0.177 nan 8.190 nan 0.000 0.447 149 V N 0.053 119.924 119.914 -0.071 0.000 2.324 149 V HA -0.299 3.821 4.120 0.000 0.000 0.250 149 V C 2.349 178.468 176.094 0.042 0.000 1.060 149 V CA 2.133 64.424 62.300 -0.015 0.000 1.042 149 V CB -0.633 31.183 31.823 -0.012 0.000 0.650 149 V HN 0.453 nan 8.190 nan 0.000 0.450 150 L N -0.591 120.681 121.223 0.082 0.000 2.042 150 L HA -0.217 4.124 4.340 0.000 0.000 0.210 150 L C 2.626 179.555 176.870 0.098 0.000 1.076 150 L CA 2.107 57.004 54.840 0.094 0.000 0.749 150 L CB -1.099 41.024 42.059 0.107 0.000 0.893 150 L HN 0.333 nan 8.230 nan 0.000 0.432 151 T N -0.570 114.075 114.554 0.152 0.000 2.674 151 T HA -0.159 4.192 4.350 0.000 0.000 0.265 151 T C 1.991 176.776 174.700 0.142 0.000 1.039 151 T CA 1.412 63.635 62.100 0.205 0.000 1.150 151 T CB -0.190 68.900 68.868 0.370 0.000 0.864 151 T HN 0.046 nan 8.240 nan 0.000 0.427 152 V N 1.518 121.496 119.914 0.106 0.000 2.469 152 V HA -0.174 3.946 4.120 0.000 0.000 0.251 152 V C 2.713 178.835 176.094 0.046 0.000 1.064 152 V CA 1.712 64.058 62.300 0.077 0.000 1.066 152 V CB -0.973 30.877 31.823 0.045 0.000 0.667 152 V HN 0.533 nan 8.190 nan 0.000 0.461 153 A N -0.677 122.163 122.820 0.032 0.000 2.016 153 A HA 0.181 4.502 4.320 0.000 0.000 0.217 153 A C 2.209 179.786 177.584 -0.011 0.000 1.162 153 A CA 1.478 53.515 52.037 0.000 0.000 0.662 153 A CB -0.321 18.669 19.000 -0.016 0.000 0.812 153 A HN 0.551 nan 8.150 nan 0.000 0.450 154 A N -1.195 121.631 122.820 0.009 0.000 2.220 154 A HA 0.356 4.676 4.320 0.000 0.000 0.211 154 A C 1.802 179.390 177.584 0.007 0.000 1.176 154 A CA 0.638 52.671 52.037 -0.006 0.000 0.834 154 A CB -0.337 18.668 19.000 0.008 0.000 0.868 154 A HN 0.403 nan 8.150 nan 0.000 0.488 155 L N 0.939 122.180 121.223 0.030 0.000 1.971 155 L HA -0.087 4.253 4.340 0.000 0.000 0.215 155 L C -0.731 176.125 176.870 -0.024 0.000 1.072 155 L CA 2.665 57.515 54.840 0.018 0.000 0.758 155 L CB -1.298 40.780 42.059 0.031 0.000 0.889 155 L HN 0.136 nan 8.230 nan 0.000 0.433 156 P HA -0.254 nan 4.420 nan 0.000 0.216 156 P C 2.110 179.384 177.300 -0.042 0.000 1.167 156 P CA 2.017 65.094 63.100 -0.038 0.000 0.914 156 P CB -0.133 31.547 31.700 -0.034 0.000 0.793 157 M N -1.704 117.870 119.600 -0.043 0.000 2.082 157 M HA -0.188 4.292 4.480 0.000 0.000 0.258 157 M C 2.133 178.409 176.300 -0.040 0.000 1.069 157 M CA 1.866 57.138 55.300 -0.048 0.000 1.102 157 M CB -0.916 31.649 32.600 -0.059 0.000 1.336 157 M HN -0.108 nan 8.290 nan 0.000 0.404 158 L N -0.531 120.673 121.223 -0.031 0.000 2.131 158 L HA -0.246 4.094 4.340 0.000 0.000 0.210 158 L C 2.331 179.181 176.870 -0.034 0.000 1.092 158 L CA 1.250 56.076 54.840 -0.023 0.000 0.759 158 L CB -0.627 41.432 42.059 -0.001 0.000 0.903 158 L HN 0.271 nan 8.230 nan 0.000 0.435 159 K N -0.105 120.264 120.400 -0.052 0.000 1.991 159 K HA -0.267 4.053 4.320 0.000 0.000 0.212 159 K C 2.147 178.720 176.600 -0.045 0.000 1.049 159 K CA 1.655 57.903 56.287 -0.064 0.000 0.932 159 K CB -0.210 32.242 32.500 -0.080 0.000 0.717 159 K HN 0.088 nan 8.250 nan 0.000 0.441 160 Q N 0.161 119.936 119.800 -0.042 0.000 2.315 160 Q HA -0.191 4.150 4.340 0.000 0.000 0.213 160 Q C 1.614 177.595 176.000 -0.030 0.000 0.994 160 Q CA 2.222 58.004 55.803 -0.036 0.000 0.906 160 Q CB -0.030 28.685 28.738 -0.038 0.000 0.918 160 Q HN 0.410 nan 8.270 nan 0.000 0.427 161 S N -2.184 113.499 115.700 -0.028 0.000 2.559 161 S HA 0.180 4.650 4.470 0.000 0.000 0.226 161 S C 0.089 174.682 174.600 -0.012 0.000 1.000 161 S CA -0.144 58.044 58.200 -0.021 0.000 0.948 161 S CB 0.110 63.297 63.200 -0.022 0.000 0.870 161 S HN 0.434 nan 8.310 nan 0.000 0.497 162 N N 1.876 120.567 118.700 -0.015 0.000 2.727 162 N HA -0.129 4.611 4.740 0.000 0.000 0.249 162 N C 0.604 176.118 175.510 0.008 0.000 1.048 162 N CA 0.269 53.315 53.050 -0.006 0.000 0.714 162 N CB -1.295 37.192 38.487 -0.001 0.000 0.959 162 N HN 0.685 nan 8.380 nan 0.000 0.544 163 G N -0.372 108.432 108.800 0.007 0.000 2.514 163 G HA2 0.532 4.492 3.960 0.000 0.000 0.245 163 G HA3 0.532 4.492 3.960 0.000 0.000 0.245 163 G C -0.208 174.713 174.900 0.035 0.000 1.488 163 G CA 0.032 45.143 45.100 0.018 0.000 1.063 163 G HN 0.209 nan 8.290 nan 0.000 0.557 164 S N -1.254 114.468 115.700 0.036 0.000 2.541 164 S HA 0.527 4.997 4.470 0.000 0.000 0.271 164 S C -0.885 173.737 174.600 0.037 0.000 1.133 164 S CA -0.391 57.835 58.200 0.043 0.000 0.876 164 S CB 1.741 64.960 63.200 0.032 0.000 1.105 164 S HN 0.455 nan 8.310 nan 0.000 0.470 165 I N 2.264 122.860 120.570 0.044 0.000 2.406 165 I HA 0.509 4.679 4.170 0.000 0.000 0.290 165 I C -0.928 175.157 176.117 -0.053 0.000 0.999 165 I CA -0.877 60.430 61.300 0.012 0.000 1.124 165 I CB 1.685 39.731 38.000 0.076 0.000 1.289 165 I HN 0.242 nan 8.210 nan 0.000 0.441 166 V N 6.995 126.852 119.914 -0.096 0.000 2.581 166 V HA 0.527 4.647 4.120 0.000 0.000 0.303 166 V C -0.217 175.761 176.094 -0.193 0.000 1.041 166 V CA -0.665 61.560 62.300 -0.124 0.000 0.907 166 V CB 2.518 34.286 31.823 -0.092 0.000 0.994 166 V HN 0.423 nan 8.190 nan 0.000 0.442 167 V N 4.549 124.340 119.914 -0.204 0.000 2.577 167 V HA 0.440 4.561 4.120 0.000 0.000 0.303 167 V C -0.510 175.517 176.094 -0.112 0.000 1.042 167 V CA -0.616 61.556 62.300 -0.213 0.000 0.872 167 V CB 2.194 33.783 31.823 -0.391 0.000 0.998 167 V HN 0.600 nan 8.190 nan 0.000 0.423 168 V N 3.857 123.756 119.914 -0.026 0.000 2.370 168 V HA 0.669 4.789 4.120 0.000 0.000 0.279 168 V C 0.311 176.384 176.094 -0.035 0.000 1.029 168 V CA 0.228 62.506 62.300 -0.037 0.000 0.870 168 V CB 1.279 33.088 31.823 -0.023 0.000 0.984 168 V HN 0.945 nan 8.190 nan 0.000 0.451 169 S N 3.290 118.939 115.700 -0.085 0.000 3.081 169 S HA 0.879 5.349 4.470 0.000 0.000 0.316 169 S C -0.422 174.125 174.600 -0.088 0.000 1.089 169 S CA 0.107 58.235 58.200 -0.120 0.000 0.897 169 S CB 2.046 65.151 63.200 -0.159 0.000 1.358 169 S HN 0.976 nan 8.310 nan 0.000 0.678 170 S N -0.553 115.090 115.700 -0.096 0.000 2.565 170 S HA 0.418 4.889 4.470 0.000 0.000 0.269 170 S C 0.772 175.367 174.600 -0.008 0.000 1.153 170 S CA -0.642 57.547 58.200 -0.019 0.000 0.835 170 S CB 0.379 63.632 63.200 0.088 0.000 1.122 170 S HN 0.651 nan 8.310 nan 0.000 0.462 171 L N 1.839 123.097 121.223 0.058 0.000 2.103 171 L HA -0.190 4.151 4.340 0.000 0.000 0.215 171 L C 2.678 179.721 176.870 0.287 0.000 1.080 171 L CA 2.173 57.120 54.840 0.179 0.000 0.764 171 L CB -0.939 41.293 42.059 0.288 0.000 0.890 171 L HN 0.861 nan 8.230 nan 0.000 0.435 172 A N -0.240 122.726 122.820 0.242 0.000 2.235 172 A HA 0.122 4.442 4.320 0.000 0.000 0.208 172 A C 1.925 179.657 177.584 0.247 0.000 1.172 172 A CA 0.982 53.258 52.037 0.398 0.000 0.786 172 A CB -0.584 18.592 19.000 0.293 0.000 0.804 172 A HN 0.452 nan 8.150 nan 0.000 0.479 173 G N -1.545 107.221 108.800 -0.057 0.000 3.337 173 G HA2 0.272 4.232 3.960 0.000 0.000 0.246 173 G HA3 0.272 4.232 3.960 0.000 0.000 0.246 173 G C 1.051 175.394 174.900 -0.929 0.000 1.131 173 G CA -0.006 44.831 45.100 -0.438 0.000 0.773 173 G HN 0.237 nan 8.290 nan 0.000 0.544 174 K N -0.551 119.513 120.400 -0.561 0.000 2.556 174 K HA 0.224 4.545 4.320 0.000 0.000 0.201 174 K C 0.516 177.070 176.600 -0.076 0.000 1.423 174 K CA 0.485 56.526 56.287 -0.409 0.000 1.010 174 K CB 1.090 33.526 32.500 -0.107 0.000 1.409 174 K HN 0.322 nan 8.250 nan 0.000 0.538 175 V N -1.949 118.046 119.914 0.135 0.000 3.160 175 V HA 0.876 4.996 4.120 0.000 0.000 0.310 175 V C -0.943 175.313 176.094 0.271 0.000 1.181 175 V CA -1.321 61.098 62.300 0.199 0.000 1.047 175 V CB 1.696 33.539 31.823 0.034 0.000 1.068 175 V HN 0.040 nan 8.190 nan 0.000 0.441 176 A N 1.099 123.980 122.820 0.101 0.000 2.310 176 A HA 0.852 5.172 4.320 0.000 0.000 0.299 176 A C -1.209 176.328 177.584 -0.078 0.000 1.147 176 A CA -0.316 51.773 52.037 0.086 0.000 0.818 176 A CB 0.216 19.220 19.000 0.007 0.000 1.096 176 A HN 0.993 nan 8.150 nan 0.000 0.495 177 Y N 1.847 122.201 120.300 0.089 0.000 2.457 177 Y HA 0.491 5.041 4.550 0.000 0.000 0.343 177 Y C -1.903 174.025 175.900 0.046 0.000 0.994 177 Y CA -1.729 56.410 58.100 0.065 0.000 1.031 177 Y CB 1.925 40.431 38.460 0.077 0.000 1.246 177 Y HN 0.600 nan 8.280 nan 0.000 0.449 178 P HA 0.139 nan 4.420 nan 0.000 0.274 178 P C 0.007 177.375 177.300 0.112 0.000 1.256 178 P CA -0.110 63.059 63.100 0.114 0.000 0.795 178 P CB 0.787 32.534 31.700 0.077 0.000 1.038 179 M N -2.751 116.894 119.600 0.074 0.000 2.961 179 M HA -0.147 4.333 4.480 0.000 0.000 0.198 179 M C 0.363 176.697 176.300 0.056 0.000 0.610 179 M CA 1.199 56.529 55.300 0.050 0.000 0.755 179 M CB -3.119 29.499 32.600 0.030 0.000 2.707 179 M HN 0.383 nan 8.290 nan 0.000 0.299 180 V N -3.364 116.605 119.914 0.091 0.000 2.947 180 V HA 0.789 4.909 4.120 0.000 0.000 0.381 180 V C 1.565 177.760 176.094 0.168 0.000 1.376 180 V CA 0.352 62.722 62.300 0.118 0.000 1.292 180 V CB -0.233 31.639 31.823 0.081 0.000 1.295 180 V HN 0.354 nan 8.190 nan 0.000 0.617 181 A N 2.015 124.899 122.820 0.106 0.000 1.852 181 A HA -0.081 4.239 4.320 0.000 0.000 0.217 181 A C 2.543 180.120 177.584 -0.012 0.000 1.215 181 A CA 3.287 55.327 52.037 0.005 0.000 0.641 181 A CB -1.198 17.738 19.000 -0.106 0.000 0.838 181 A HN 1.483 nan 8.150 nan 0.000 0.450 182 A N -1.711 121.110 122.820 0.003 0.000 1.915 182 A HA -0.262 4.058 4.320 0.000 0.000 0.220 182 A C 2.216 179.795 177.584 -0.009 0.000 1.198 182 A CA 2.312 54.319 52.037 -0.051 0.000 0.647 182 A CB -1.007 17.924 19.000 -0.115 0.000 0.825 182 A HN 1.021 nan 8.150 nan 0.000 0.456 183 Y N 0.246 120.517 120.300 -0.049 0.000 2.184 183 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 183 Y C 2.786 178.684 175.900 -0.004 0.000 1.129 183 Y CA 1.654 59.735 58.100 -0.033 0.000 1.144 183 Y CB -0.448 38.015 38.460 0.006 0.000 0.995 183 Y HN 0.266 nan 8.280 nan 0.000 0.513 184 S N 0.493 116.284 115.700 0.152 0.000 2.359 184 S HA -0.270 4.200 4.470 0.000 0.000 0.224 184 S C 2.271 176.907 174.600 0.060 0.000 1.035 184 S CA 1.333 59.616 58.200 0.139 0.000 1.018 184 S CB -0.936 62.390 63.200 0.210 0.000 0.876 184 S HN 0.691 nan 8.310 nan 0.000 0.448 185 A N 1.362 124.144 122.820 -0.063 0.000 1.903 185 A HA -0.197 4.123 4.320 0.000 0.000 0.219 185 A C 2.373 179.882 177.584 -0.125 0.000 1.191 185 A CA 2.550 54.507 52.037 -0.133 0.000 0.638 185 A CB -1.123 17.776 19.000 -0.168 0.000 0.823 185 A HN 0.694 nan 8.150 nan 0.000 0.451 186 S N -1.270 114.332 115.700 -0.163 0.000 2.436 186 S HA -0.063 4.407 4.470 0.000 0.000 0.228 186 S C 1.838 176.291 174.600 -0.246 0.000 1.014 186 S CA 1.139 59.209 58.200 -0.216 0.000 0.950 186 S CB -0.111 62.970 63.200 -0.198 0.000 0.784 186 S HN 0.425 nan 8.310 nan 0.000 0.504 187 K N 0.980 121.232 120.400 -0.247 0.000 2.062 187 K HA 0.172 4.492 4.320 0.000 0.000 0.205 187 K C 1.640 178.151 176.600 -0.148 0.000 1.051 187 K CA 0.875 57.008 56.287 -0.256 0.000 0.941 187 K CB -0.967 31.327 32.500 -0.344 0.000 0.719 187 K HN 0.475 nan 8.250 nan 0.000 0.440 188 F N 1.728 121.564 119.950 -0.190 0.000 2.065 188 F HA -0.300 4.228 4.527 0.001 0.000 0.298 188 F C 2.491 178.176 175.800 -0.192 0.000 1.112 188 F CA 1.694 59.605 58.000 -0.148 0.000 1.212 188 F CB -0.633 38.286 39.000 -0.135 0.000 0.975 188 F HN 0.057 nan 8.300 nan 0.000 0.476 189 A N 0.094 122.841 122.820 -0.122 0.000 1.948 189 A HA -0.216 4.104 4.320 0.000 0.000 0.220 189 A C 2.221 179.620 177.584 -0.308 0.000 1.177 189 A CA 1.815 53.587 52.037 -0.442 0.000 0.636 189 A CB -1.171 17.247 19.000 -0.969 0.000 0.815 189 A HN 0.444 nan 8.150 nan 0.000 0.449 190 L N -0.842 120.314 121.223 -0.112 0.000 2.046 190 L HA -0.191 4.149 4.340 0.000 0.000 0.208 190 L C 2.487 179.547 176.870 0.316 0.000 1.077 190 L CA 1.584 56.578 54.840 0.258 0.000 0.747 190 L CB -0.567 41.582 42.059 0.150 0.000 0.896 190 L HN 0.414 nan 8.230 nan 0.000 0.432 191 D N 0.171 120.619 120.400 0.080 0.000 2.087 191 D HA -0.170 4.471 4.640 0.000 0.000 0.192 191 D C 2.064 178.409 176.300 0.075 0.000 0.993 191 D CA 1.702 55.726 54.000 0.041 0.000 0.828 191 D CB -0.296 40.448 40.800 -0.094 0.000 0.968 191 D HN 0.215 nan 8.370 nan 0.000 0.448 192 G N -0.393 108.433 108.800 0.044 0.000 2.514 192 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 192 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 192 G C 1.741 176.668 174.900 0.045 0.000 1.198 192 G CA 0.936 46.053 45.100 0.027 0.000 0.780 192 G HN 0.397 nan 8.290 nan 0.000 0.565 193 F N 0.333 120.267 119.950 -0.027 0.000 2.075 193 F HA 0.052 4.579 4.527 0.000 0.000 0.297 193 F C 2.402 178.111 175.800 -0.152 0.000 1.113 193 F CA 1.604 59.561 58.000 -0.072 0.000 1.218 193 F CB -0.128 38.892 39.000 0.034 0.000 0.984 193 F HN 0.116 nan 8.300 nan 0.000 0.472 194 F N -0.035 119.973 119.950 0.095 0.000 2.206 194 F HA -0.126 4.402 4.527 0.001 0.000 0.298 194 F C 2.617 178.320 175.800 -0.161 0.000 1.090 194 F CA 1.361 59.332 58.000 -0.048 0.000 1.323 194 F CB -0.881 38.185 39.000 0.111 0.000 1.028 194 F HN -0.139 nan 8.300 nan 0.000 0.492 195 S N -0.741 114.992 115.700 0.056 0.000 2.382 195 S HA -0.227 4.244 4.470 0.000 0.000 0.228 195 S C 2.273 176.801 174.600 -0.119 0.000 1.027 195 S CA 1.387 59.574 58.200 -0.020 0.000 0.991 195 S CB -0.555 62.642 63.200 -0.005 0.000 0.823 195 S HN 0.414 nan 8.310 nan 0.000 0.469 196 S N 2.161 117.744 115.700 -0.196 0.000 2.355 196 S HA -0.062 4.408 4.470 0.000 0.000 0.222 196 S C 1.949 176.335 174.600 -0.357 0.000 1.031 196 S CA 1.289 59.336 58.200 -0.254 0.000 0.993 196 S CB -0.563 62.469 63.200 -0.281 0.000 0.859 196 S HN 0.648 nan 8.310 nan 0.000 0.453 197 I N -0.824 119.403 120.570 -0.572 0.000 2.614 197 I HA 0.007 4.177 4.170 0.000 0.000 0.258 197 I C 2.533 178.248 176.117 -0.671 0.000 1.189 197 I CA 1.080 61.953 61.300 -0.712 0.000 1.462 197 I CB -0.505 36.900 38.000 -0.992 0.000 1.092 197 I HN 0.228 nan 8.210 nan 0.000 0.442 198 R N 1.694 121.960 120.500 -0.391 0.000 2.081 198 R HA -0.135 4.205 4.340 0.000 0.000 0.235 198 R C 2.238 178.475 176.300 -0.104 0.000 1.131 198 R CA 1.299 57.276 56.100 -0.204 0.000 0.960 198 R CB -0.006 30.254 30.300 -0.066 0.000 0.856 198 R HN 0.272 nan 8.270 nan 0.000 0.436 199 K N 0.955 121.296 120.400 -0.099 0.000 2.032 199 K HA -0.175 4.145 4.320 0.000 0.000 0.209 199 K C 1.916 178.505 176.600 -0.018 0.000 1.048 199 K CA 1.669 57.937 56.287 -0.032 0.000 0.927 199 K CB -0.309 32.171 32.500 -0.033 0.000 0.712 199 K HN 0.435 nan 8.250 nan 0.000 0.441 200 E N -0.393 119.759 120.200 -0.080 0.000 2.077 200 E HA -0.169 4.181 4.350 0.000 0.000 0.193 200 E C 2.002 178.698 176.600 0.160 0.000 0.989 200 E CA 0.885 57.280 56.400 -0.007 0.000 0.800 200 E CB -0.199 29.454 29.700 -0.077 0.000 0.746 200 E HN 0.279 nan 8.360 nan 0.000 0.452 201 Y N 0.766 121.051 120.300 -0.024 0.000 2.293 201 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 201 Y C 2.777 178.679 175.900 0.003 0.000 1.137 201 Y CA 0.971 59.066 58.100 -0.008 0.000 1.202 201 Y CB -0.869 37.593 38.460 0.004 0.000 0.990 201 Y HN 0.050 nan 8.280 nan 0.000 0.537 202 S N 0.052 115.855 115.700 0.172 0.000 2.362 202 S HA -0.090 4.380 4.470 0.000 0.000 0.221 202 S C 1.848 176.495 174.600 0.079 0.000 1.032 202 S CA 1.060 59.325 58.200 0.108 0.000 0.973 202 S CB -0.932 62.320 63.200 0.086 0.000 0.849 202 S HN 0.191 nan 8.310 nan 0.000 0.465 203 V N 0.138 120.094 119.914 0.071 0.000 3.611 203 V HA 0.439 4.559 4.120 0.000 0.000 0.281 203 V C 0.784 176.908 176.094 0.050 0.000 1.247 203 V CA 1.080 63.412 62.300 0.053 0.000 1.198 203 V CB -0.425 31.426 31.823 0.046 0.000 0.977 203 V HN 0.439 nan 8.190 nan 0.000 0.445 204 S N 0.265 116.001 115.700 0.060 0.000 2.911 204 S HA 0.387 4.857 4.470 0.000 0.000 0.261 204 S C 0.349 174.964 174.600 0.025 0.000 1.021 204 S CA -0.538 57.688 58.200 0.043 0.000 1.222 204 S CB 0.030 63.265 63.200 0.058 0.000 1.171 204 S HN 0.725 nan 8.310 nan 0.000 0.669 205 R N 0.901 121.421 120.500 0.034 0.000 3.127 205 R HA -0.128 4.212 4.340 0.000 0.000 0.247 205 R C -1.187 175.105 176.300 -0.012 0.000 0.896 205 R CA 0.262 56.373 56.100 0.018 0.000 0.624 205 R CB -1.812 28.494 30.300 0.012 0.000 1.154 205 R HN 0.144 nan 8.270 nan 0.000 0.474 206 V N 1.587 121.487 119.914 -0.024 0.000 2.409 206 V HA 0.162 4.282 4.120 0.000 0.000 0.290 206 V C 0.240 176.288 176.094 -0.077 0.000 1.017 206 V CA -0.701 61.526 62.300 -0.122 0.000 0.841 206 V CB 1.838 33.462 31.823 -0.332 0.000 1.003 206 V HN 0.363 nan 8.190 nan 0.000 0.426 207 N N 4.230 122.895 118.700 -0.058 0.000 3.052 207 N HA 0.206 4.946 4.740 0.000 0.000 0.302 207 N C -0.763 174.751 175.510 0.007 0.000 1.332 207 N CA 0.146 53.193 53.050 -0.005 0.000 1.129 207 N CB 0.298 38.784 38.487 -0.002 0.000 1.436 207 N HN 0.429 nan 8.380 nan 0.000 0.536 208 V N 1.137 121.065 119.914 0.024 0.000 2.357 208 V HA 0.357 4.477 4.120 0.000 0.000 0.284 208 V C 0.326 176.507 176.094 0.144 0.000 1.018 208 V CA -0.953 61.386 62.300 0.064 0.000 0.841 208 V CB 1.159 33.007 31.823 0.041 0.000 0.991 208 V HN 0.464 nan 8.190 nan 0.000 0.437 209 S N 6.097 121.860 115.700 0.105 0.000 2.614 209 S HA 0.699 5.170 4.470 0.000 0.000 0.265 209 S C -0.461 174.207 174.600 0.114 0.000 1.303 209 S CA -0.487 57.776 58.200 0.104 0.000 1.000 209 S CB 1.009 64.250 63.200 0.068 0.000 0.935 209 S HN 0.527 nan 8.310 nan 0.000 0.551 210 I N 1.313 121.938 120.570 0.092 0.000 2.500 210 I HA 0.257 4.427 4.170 0.000 0.000 0.286 210 I C -0.816 175.315 176.117 0.022 0.000 1.063 210 I CA -0.440 60.904 61.300 0.072 0.000 1.062 210 I CB 2.346 40.417 38.000 0.118 0.000 1.223 210 I HN 0.631 nan 8.210 nan 0.000 0.435 211 T N 6.691 121.231 114.554 -0.023 0.000 2.770 211 T HA 0.469 4.819 4.350 0.000 0.000 0.283 211 T C -0.534 174.112 174.700 -0.091 0.000 0.988 211 T CA -0.387 61.687 62.100 -0.044 0.000 0.957 211 T CB 1.648 70.489 68.868 -0.045 0.000 0.930 211 T HN 0.232 nan 8.240 nan 0.000 0.443 212 L N 4.154 125.323 121.223 -0.090 0.000 2.272 212 L HA 0.551 4.892 4.340 0.000 0.000 0.289 212 L C -0.754 176.011 176.870 -0.174 0.000 1.032 212 L CA -0.385 54.377 54.840 -0.130 0.000 0.810 212 L CB 0.247 42.243 42.059 -0.106 0.000 1.205 212 L HN 0.761 nan 8.230 nan 0.000 0.422 213 C N 4.576 123.772 119.300 -0.175 0.000 2.295 213 C HA 0.637 5.097 4.460 0.000 0.000 0.331 213 C C 0.030 174.884 174.990 -0.227 0.000 1.280 213 C CA -1.117 57.784 59.018 -0.195 0.000 1.746 213 C CB 0.725 28.381 27.740 -0.139 0.000 2.328 213 C HN 0.544 nan 8.230 nan 0.000 0.521 214 V N 5.388 125.100 119.914 -0.338 0.000 2.357 214 V HA 0.450 4.570 4.120 0.000 0.000 0.284 214 V C -0.100 175.915 176.094 -0.131 0.000 1.018 214 V CA -0.101 62.014 62.300 -0.308 0.000 0.841 214 V CB 0.902 32.364 31.823 -0.602 0.000 0.991 214 V HN 0.712 nan 8.190 nan 0.000 0.437 215 L N 4.093 125.294 121.223 -0.036 0.000 2.346 215 L HA 0.809 5.149 4.340 0.000 0.000 0.274 215 L C 0.899 177.804 176.870 0.060 0.000 1.007 215 L CA -0.452 54.420 54.840 0.055 0.000 0.818 215 L CB 1.854 43.941 42.059 0.047 0.000 1.284 215 L HN 0.684 nan 8.230 nan 0.000 0.424 216 G N 0.991 109.842 108.800 0.084 0.000 2.531 216 G HA2 0.395 4.355 3.960 0.000 0.000 0.281 216 G HA3 0.395 4.355 3.960 0.000 0.000 0.281 216 G C -0.659 174.254 174.900 0.021 0.000 1.382 216 G CA -0.780 44.343 45.100 0.039 0.000 1.045 216 G HN 0.392 nan 8.290 nan 0.000 0.533 217 L N 0.723 121.936 121.223 -0.017 0.000 2.700 217 L HA 0.129 4.469 4.340 0.000 0.000 0.272 217 L C -0.261 176.618 176.870 0.016 0.000 1.176 217 L CA 0.005 54.831 54.840 -0.024 0.000 0.961 217 L CB -0.554 41.479 42.059 -0.043 0.000 1.249 217 L HN 0.100 nan 8.230 nan 0.000 0.487 218 I N 4.516 125.097 120.570 0.019 0.000 2.562 218 I HA 0.224 4.395 4.170 0.000 0.000 0.301 218 I C 0.664 176.791 176.117 0.017 0.000 1.003 218 I CA -0.694 60.632 61.300 0.043 0.000 1.127 218 I CB 1.477 39.503 38.000 0.044 0.000 1.304 218 I HN 0.588 nan 8.210 nan 0.000 0.446 219 D N 1.629 122.045 120.400 0.027 0.000 2.346 219 D HA -0.066 4.574 4.640 0.000 0.000 0.248 219 D C 0.706 177.011 176.300 0.008 0.000 1.173 219 D CA -0.186 53.822 54.000 0.015 0.000 0.878 219 D CB -0.766 40.047 40.800 0.022 0.000 0.919 219 D HN 0.620 nan 8.370 nan 0.000 0.513 220 T N -2.846 111.709 114.554 0.002 0.000 2.906 220 T HA -0.095 4.255 4.350 0.000 0.000 0.329 220 T C 1.136 175.831 174.700 -0.007 0.000 1.091 220 T CA -0.135 61.963 62.100 -0.004 0.000 1.127 220 T CB 1.071 69.933 68.868 -0.009 0.000 1.035 220 T HN -0.058 nan 8.240 nan 0.000 0.547 221 E N 1.412 121.608 120.200 -0.006 0.000 2.038 221 E HA -0.084 4.266 4.350 0.000 0.000 0.195 221 E C 2.423 179.015 176.600 -0.014 0.000 1.000 221 E CA 2.146 58.542 56.400 -0.008 0.000 0.803 221 E CB -0.860 28.837 29.700 -0.005 0.000 0.750 221 E HN 0.892 nan 8.360 nan 0.000 0.448 222 T N 0.403 114.947 114.554 -0.016 0.000 2.635 222 T HA -0.263 4.088 4.350 0.000 0.000 0.267 222 T C 1.902 176.582 174.700 -0.033 0.000 1.040 222 T CA 1.784 63.871 62.100 -0.022 0.000 1.156 222 T CB -0.668 68.188 68.868 -0.020 0.000 0.863 222 T HN 0.320 nan 8.240 nan 0.000 0.430 223 A N 2.213 125.012 122.820 -0.036 0.000 1.858 223 A HA -0.105 4.216 4.320 0.000 0.000 0.216 223 A C 2.380 179.940 177.584 -0.039 0.000 1.190 223 A CA 1.817 53.825 52.037 -0.049 0.000 0.617 223 A CB -0.675 18.297 19.000 -0.047 0.000 0.827 223 A HN 0.331 nan 8.150 nan 0.000 0.443 224 M N -0.324 119.261 119.600 -0.026 0.000 2.108 224 M HA -0.163 4.317 4.480 0.000 0.000 0.261 224 M C 1.921 178.208 176.300 -0.021 0.000 1.066 224 M CA 1.817 57.105 55.300 -0.020 0.000 1.107 224 M CB -1.403 31.190 32.600 -0.012 0.000 1.356 224 M HN 0.386 nan 8.290 nan 0.000 0.406 225 K N 0.347 120.734 120.400 -0.022 0.000 2.009 225 K HA -0.072 4.248 4.320 0.000 0.000 0.210 225 K C 2.128 178.712 176.600 -0.026 0.000 1.049 225 K CA 1.748 58.022 56.287 -0.021 0.000 0.929 225 K CB -0.331 32.157 32.500 -0.019 0.000 0.714 225 K HN 0.352 nan 8.250 nan 0.000 0.440 226 A N 0.569 123.368 122.820 -0.035 0.000 2.015 226 A HA -0.089 4.231 4.320 0.000 0.000 0.219 226 A C 2.157 179.719 177.584 -0.038 0.000 1.163 226 A CA 1.588 53.601 52.037 -0.041 0.000 0.646 226 A CB -0.454 18.512 19.000 -0.056 0.000 0.806 226 A HN 0.236 nan 8.150 nan 0.000 0.448 227 V N -2.653 117.238 119.914 -0.038 0.000 3.354 227 V HA -0.013 4.107 4.120 0.000 0.000 0.258 227 V C 2.190 178.271 176.094 -0.023 0.000 1.159 227 V CA 1.489 63.770 62.300 -0.033 0.000 1.125 227 V CB -0.706 31.094 31.823 -0.037 0.000 0.774 227 V HN 0.568 nan 8.190 nan 0.000 0.464 228 S N 2.442 118.130 115.700 -0.020 0.000 2.390 228 S HA -0.112 4.359 4.470 0.000 0.000 0.234 228 S C 1.603 176.196 174.600 -0.012 0.000 1.063 228 S CA 1.630 59.822 58.200 -0.014 0.000 1.108 228 S CB -1.710 61.483 63.200 -0.013 0.000 0.975 228 S HN 1.367 nan 8.310 nan 0.000 0.442 234 Q N 1.639 121.407 119.800 -0.053 0.000 2.295 234 Q HA 0.738 5.078 4.340 0.000 0.000 0.259 234 Q C -0.789 175.183 176.000 -0.047 0.000 0.976 234 Q CA 0.109 55.881 55.803 -0.052 0.000 0.923 234 Q CB 1.411 30.104 28.738 -0.075 0.000 1.185 234 Q HN 0.681 nan 8.270 nan 0.000 0.410 235 A N 3.005 125.809 122.820 -0.027 0.000 2.247 235 A HA 0.929 5.249 4.320 0.000 0.000 0.313 235 A C -0.856 176.731 177.584 0.004 0.000 1.109 235 A CA -0.038 51.992 52.037 -0.012 0.000 0.890 235 A CB 0.941 19.939 19.000 -0.004 0.000 1.239 235 A HN 0.865 nan 8.150 nan 0.000 0.506 236 A N -0.240 122.605 122.820 0.042 0.000 2.515 236 A HA 0.830 5.150 4.320 0.000 0.000 0.296 236 A C -3.015 174.645 177.584 0.127 0.000 1.094 236 A CA -1.823 50.267 52.037 0.088 0.000 0.718 236 A CB 1.204 20.277 19.000 0.122 0.000 1.307 236 A HN 0.553 nan 8.150 nan 0.000 0.408 237 P HA 0.099 nan 4.420 nan 0.000 0.271 237 P C 0.238 177.592 177.300 0.089 0.000 1.233 237 P CA -0.076 63.090 63.100 0.111 0.000 0.764 237 P CB 0.774 32.545 31.700 0.117 0.000 0.825 238 K N 3.301 123.731 120.400 0.051 0.000 2.280 238 K HA -0.185 4.135 4.320 0.000 0.000 0.202 238 K C 1.501 178.114 176.600 0.021 0.000 1.047 238 K CA 1.245 57.541 56.287 0.015 0.000 0.942 238 K CB -0.180 32.326 32.500 0.010 0.000 0.739 238 K HN 0.370 nan 8.250 nan 0.000 0.457 239 E N 1.483 121.721 120.200 0.064 0.000 2.072 239 E HA -0.211 4.139 4.350 0.000 0.000 0.190 239 E C 2.071 178.786 176.600 0.192 0.000 0.982 239 E CA 1.070 57.554 56.400 0.139 0.000 0.803 239 E CB 0.141 29.911 29.700 0.117 0.000 0.755 239 E HN 0.528 nan 8.360 nan 0.000 0.453 240 E N -0.048 120.189 120.200 0.061 0.000 2.051 240 E HA -0.161 4.189 4.350 0.000 0.000 0.189 240 E C 2.239 178.637 176.600 -0.337 0.000 0.979 240 E CA 0.968 57.347 56.400 -0.035 0.000 0.803 240 E CB -0.290 29.469 29.700 0.097 0.000 0.761 240 E HN 0.368 nan 8.360 nan 0.000 0.451 241 C N 0.877 119.847 119.300 -0.549 0.000 2.385 241 C HA -0.221 4.239 4.460 0.000 0.000 0.275 241 C C 2.855 177.524 174.990 -0.536 0.000 1.199 241 C CA 1.834 60.248 59.018 -1.008 0.000 1.782 241 C CB -1.249 26.143 27.740 -0.579 0.000 2.068 241 C HN 0.597 nan 8.230 nan 0.000 0.471 242 A N -0.491 122.161 122.820 -0.280 0.000 1.969 242 A HA -0.006 4.314 4.320 0.000 0.000 0.218 242 A C 2.064 179.465 177.584 -0.304 0.000 1.169 242 A CA 1.674 53.602 52.037 -0.182 0.000 0.635 242 A CB -0.682 18.329 19.000 0.018 0.000 0.810 242 A HN 0.661 nan 8.150 nan 0.000 0.445 243 L N -0.275 120.663 121.223 -0.474 0.000 2.072 243 L HA -0.072 4.269 4.340 0.000 0.000 0.205 243 L C 2.181 178.779 176.870 -0.454 0.000 1.079 243 L CA 2.022 56.474 54.840 -0.647 0.000 0.752 243 L CB -0.665 40.988 42.059 -0.675 0.000 0.906 243 L HN 0.307 nan 8.230 nan 0.000 0.436 244 E N 0.207 120.178 120.200 -0.383 0.000 2.038 244 E HA -0.251 4.099 4.350 0.000 0.000 0.195 244 E C 2.324 178.755 176.600 -0.281 0.000 1.000 244 E CA 1.979 58.200 56.400 -0.297 0.000 0.803 244 E CB -0.565 28.999 29.700 -0.227 0.000 0.750 244 E HN 0.574 nan 8.360 nan 0.000 0.448 245 I N 0.719 121.126 120.570 -0.273 0.000 2.181 245 I HA -0.320 3.850 4.170 0.000 0.000 0.247 245 I C 2.366 178.362 176.117 -0.203 0.000 1.081 245 I CA 1.228 62.406 61.300 -0.203 0.000 1.340 245 I CB -0.364 37.531 38.000 -0.175 0.000 1.036 245 I HN 0.052 nan 8.210 nan 0.000 0.417 246 I N 0.045 120.463 120.570 -0.254 0.000 2.439 246 I HA -0.203 3.967 4.170 0.000 0.000 0.251 246 I C 2.442 178.363 176.117 -0.327 0.000 1.139 246 I CA 1.138 62.302 61.300 -0.226 0.000 1.438 246 I CB -0.300 37.585 38.000 -0.191 0.000 1.085 246 I HN 0.091 nan 8.210 nan 0.000 0.427 247 K N 0.700 120.768 120.400 -0.554 0.000 1.984 247 K HA -0.090 4.230 4.320 0.000 0.000 0.209 247 K C 2.276 178.714 176.600 -0.269 0.000 1.046 247 K CA 1.513 57.356 56.287 -0.739 0.000 0.934 247 K CB -0.796 31.228 32.500 -0.793 0.000 0.717 247 K HN 0.395 nan 8.250 nan 0.000 0.438 248 G N 0.964 109.653 108.800 -0.186 0.000 2.556 248 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 248 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 248 G C 1.553 176.423 174.900 -0.051 0.000 1.156 248 G CA 1.527 46.578 45.100 -0.083 0.000 0.766 248 G HN 0.468 nan 8.290 nan 0.000 0.583 249 G N 0.698 109.457 108.800 -0.068 0.000 2.394 249 G HA2 0.137 4.097 3.960 0.000 0.000 0.215 249 G HA3 0.137 4.097 3.960 0.000 0.000 0.215 249 G C 2.047 176.957 174.900 0.016 0.000 1.165 249 G CA 1.428 46.512 45.100 -0.028 0.000 0.784 249 G HN 0.705 nan 8.290 nan 0.000 0.535 250 A N 0.879 123.721 122.820 0.038 0.000 1.855 250 A HA 0.145 4.465 4.320 0.000 0.000 0.215 250 A C 2.212 179.868 177.584 0.121 0.000 1.191 250 A CA 0.950 53.064 52.037 0.130 0.000 0.613 250 A CB -0.476 18.711 19.000 0.313 0.000 0.829 250 A HN 0.316 nan 8.150 nan 0.000 0.442 251 L N -0.829 120.463 121.223 0.115 0.000 2.700 251 L HA -0.042 4.298 4.340 0.000 0.000 0.240 251 L C 0.537 177.444 176.870 0.061 0.000 1.162 251 L CA 0.346 55.243 54.840 0.095 0.000 0.874 251 L CB -0.571 41.542 42.059 0.090 0.000 1.001 251 L HN 0.422 nan 8.230 nan 0.000 0.447 252 R N -0.313 120.218 120.500 0.051 0.000 3.610 252 R HA -0.221 4.120 4.340 0.000 0.000 0.274 252 R C 0.014 176.338 176.300 0.041 0.000 1.123 252 R CA 0.406 56.532 56.100 0.044 0.000 0.747 252 R CB -2.021 28.309 30.300 0.050 0.000 1.149 252 R HN 0.561 nan 8.270 nan 0.000 0.471 253 Q N 0.626 120.446 119.800 0.033 0.000 2.395 253 Q HA -0.005 4.335 4.340 0.000 0.000 0.271 253 Q C 1.030 177.050 176.000 0.033 0.000 1.026 253 Q CA 0.057 55.882 55.803 0.036 0.000 0.900 253 Q CB 0.541 29.300 28.738 0.035 0.000 1.266 253 Q HN 0.279 nan 8.270 nan 0.000 0.430 254 E N 1.108 121.334 120.200 0.044 0.000 2.150 254 E HA -0.119 4.231 4.350 0.000 0.000 0.193 254 E C -0.204 176.412 176.600 0.026 0.000 0.985 254 E CA 0.994 57.418 56.400 0.041 0.000 0.814 254 E CB 0.298 30.030 29.700 0.054 0.000 0.752 254 E HN 0.511 nan 8.360 nan 0.000 0.466 255 E N -0.145 120.083 120.200 0.046 0.000 2.408 255 E HA 0.460 4.810 4.350 0.000 0.000 0.275 255 E C -1.362 175.256 176.600 0.031 0.000 0.935 255 E CA -0.580 55.831 56.400 0.019 0.000 0.775 255 E CB 3.075 32.839 29.700 0.107 0.000 1.277 255 E HN -0.196 nan 8.360 nan 0.000 0.455 256 V N 1.877 121.736 119.914 -0.092 0.000 2.709 256 V HA 0.386 4.506 4.120 0.000 0.000 0.308 256 V C -1.577 174.417 176.094 -0.167 0.000 1.062 256 V CA -0.817 61.471 62.300 -0.020 0.000 0.901 256 V CB 1.292 33.088 31.823 -0.047 0.000 1.003 256 V HN 0.557 nan 8.190 nan 0.000 0.425 257 Y N 3.673 124.002 120.300 0.048 0.000 2.364 257 Y HA 0.674 5.224 4.550 0.000 0.000 0.340 257 Y C -0.725 175.248 175.900 0.122 0.000 0.975 257 Y CA -0.859 57.278 58.100 0.061 0.000 1.089 257 Y CB 1.857 40.336 38.460 0.032 0.000 1.192 257 Y HN 0.650 nan 8.280 nan 0.000 0.454 258 Y N 2.895 123.239 120.300 0.073 0.000 2.301 258 Y HA 0.453 5.004 4.550 0.000 0.000 0.325 258 Y C -1.789 174.130 175.900 0.031 0.000 1.103 258 Y CA -1.003 57.121 58.100 0.040 0.000 1.182 258 Y CB 1.225 39.681 38.460 -0.006 0.000 1.139 258 Y HN 0.746 nan 8.280 nan 0.000 0.443 259 D N 1.700 121.913 120.400 -0.312 0.000 2.753 259 D HA 0.312 4.952 4.640 0.000 0.000 0.224 259 D C 0.305 176.417 176.300 -0.313 0.000 1.213 259 D CA 0.048 53.926 54.000 -0.204 0.000 0.833 259 D CB 1.993 42.757 40.800 -0.059 0.000 1.607 259 D HN 0.335 nan 8.370 nan 0.000 0.463 260 S N 1.232 116.796 115.700 -0.228 0.000 2.406 260 S HA -0.003 4.467 4.470 0.000 0.000 0.228 260 S C 1.171 175.652 174.600 -0.199 0.000 1.020 260 S CA 0.260 58.335 58.200 -0.209 0.000 0.965 260 S CB -0.122 62.997 63.200 -0.135 0.000 0.798 260 S HN 0.324 nan 8.310 nan 0.000 0.488 261 S N -0.005 115.547 115.700 -0.247 0.000 2.589 261 S HA 0.425 4.896 4.470 0.000 0.000 0.265 261 S C 0.574 175.105 174.600 -0.115 0.000 1.342 261 S CA -0.550 57.413 58.200 -0.395 0.000 1.005 261 S CB 0.507 63.346 63.200 -0.601 0.000 0.909 261 S HN 0.470 nan 8.310 nan 0.000 0.555 262 L N 2.075 123.405 121.223 0.179 0.000 2.731 262 L HA 0.268 4.608 4.340 0.000 0.000 0.240 262 L C 1.393 178.707 176.870 0.740 0.000 1.120 262 L CA -0.136 55.028 54.840 0.540 0.000 0.913 262 L CB -0.028 42.361 42.059 0.550 0.000 1.213 262 L HN 0.777 nan 8.230 nan 0.000 0.515 263 W N 0.237 121.524 121.300 -0.021 0.000 2.443 263 W HA -0.162 4.498 4.660 -0.000 0.000 0.296 263 W C 2.702 179.208 176.519 -0.022 0.000 1.202 263 W CA 0.950 58.283 57.345 -0.019 0.000 1.312 263 W CB -0.541 28.913 29.460 -0.010 0.000 1.120 263 W HN 0.212 nan 8.180 nan 0.000 0.536 264 T N -0.694 114.014 114.554 0.257 0.000 2.668 264 T HA -0.229 4.121 4.350 0.000 0.000 0.262 264 T C 1.768 176.516 174.700 0.080 0.000 1.045 264 T CA 2.439 64.621 62.100 0.136 0.000 1.152 264 T CB -1.236 67.690 68.868 0.096 0.000 0.864 264 T HN 0.083 nan 8.240 nan 0.000 0.419 265 T N 0.940 115.540 114.554 0.077 0.000 2.848 265 T HA -0.012 4.339 4.350 0.000 0.000 0.269 265 T C 1.853 176.515 174.700 -0.063 0.000 1.081 265 T CA 1.298 63.408 62.100 0.016 0.000 1.125 265 T CB -0.495 68.394 68.868 0.036 0.000 0.848 265 T HN 0.387 nan 8.240 nan 0.000 0.503 266 L N -1.204 120.016 121.223 -0.004 0.000 2.500 266 L HA 0.421 4.762 4.340 0.000 0.000 0.219 266 L C 2.177 179.018 176.870 -0.048 0.000 1.057 266 L CA 0.244 55.061 54.840 -0.038 0.000 0.854 266 L CB 0.104 42.157 42.059 -0.010 0.000 1.078 266 L HN 0.207 nan 8.230 nan 0.000 0.480 267 L N -0.554 120.669 121.223 0.001 0.000 2.585 267 L HA 0.019 4.359 4.340 0.000 0.000 0.226 267 L C 1.986 178.849 176.870 -0.013 0.000 1.113 267 L CA 0.160 55.004 54.840 0.006 0.000 0.876 267 L CB 0.662 42.759 42.059 0.064 0.000 1.072 267 L HN 0.212 nan 8.230 nan 0.000 0.468 268 I N -0.140 120.400 120.570 -0.049 0.000 2.703 268 I HA -0.035 4.135 4.170 0.000 0.000 0.259 268 I C 1.516 177.570 176.117 -0.106 0.000 1.151 268 I CA 0.496 61.780 61.300 -0.026 0.000 1.470 268 I CB 0.006 38.041 38.000 0.057 0.000 1.112 268 I HN 0.019 nan 8.210 nan 0.000 0.437 269 R N 1.538 121.873 120.500 -0.274 0.000 2.590 269 R HA 0.022 4.362 4.340 0.000 0.000 0.274 269 R C -0.141 176.101 176.300 -0.096 0.000 1.061 269 R CA 0.137 56.073 56.100 -0.273 0.000 1.081 269 R CB 0.125 30.227 30.300 -0.331 0.000 0.984 269 R HN 0.138 nan 8.270 nan 0.000 0.448 270 N N 5.114 123.791 118.700 -0.039 0.000 2.800 270 N HA 0.216 4.956 4.740 0.000 0.000 0.240 270 N C -2.216 173.291 175.510 -0.006 0.000 1.096 270 N CA -2.281 50.764 53.050 -0.009 0.000 0.877 270 N CB 1.490 39.989 38.487 0.019 0.000 1.138 270 N HN 0.366 nan 8.380 nan 0.000 0.509 271 P HA -0.017 nan 4.420 nan 0.000 0.216 271 P C 1.195 178.494 177.300 -0.002 0.000 1.153 271 P CA 0.863 63.952 63.100 -0.019 0.000 0.844 271 P CB 0.412 32.094 31.700 -0.030 0.000 0.787 272 S N 0.129 115.831 115.700 0.005 0.000 2.365 272 S HA -0.227 4.243 4.470 0.000 0.000 0.225 272 S C 2.083 176.702 174.600 0.032 0.000 1.039 272 S CA 1.611 59.822 58.200 0.018 0.000 1.033 272 S CB -0.825 62.386 63.200 0.018 0.000 0.887 272 S HN 0.180 nan 8.310 nan 0.000 0.447 273 R N 1.275 121.792 120.500 0.030 0.000 2.103 273 R HA -0.161 4.179 4.340 0.000 0.000 0.242 273 R C 2.127 178.458 176.300 0.052 0.000 1.142 273 R CA 1.684 57.806 56.100 0.038 0.000 0.960 273 R CB -0.158 30.162 30.300 0.034 0.000 0.858 273 R HN 0.128 nan 8.270 nan 0.000 0.439 274 K N 0.288 120.715 120.400 0.045 0.000 2.057 274 K HA -0.036 4.285 4.320 0.000 0.000 0.206 274 K C 1.868 178.525 176.600 0.094 0.000 1.050 274 K CA 1.552 57.873 56.287 0.057 0.000 0.935 274 K CB -0.158 32.354 32.500 0.019 0.000 0.715 274 K HN 0.182 nan 8.250 nan 0.000 0.439 275 I N 0.382 120.993 120.570 0.068 0.000 2.099 275 I HA -0.332 3.839 4.170 0.000 0.000 0.239 275 I C 2.057 178.282 176.117 0.180 0.000 1.066 275 I CA 1.320 62.684 61.300 0.108 0.000 1.324 275 I CB -0.307 37.730 38.000 0.062 0.000 1.037 275 I HN 0.105 nan 8.210 nan 0.000 0.401 276 L N 0.155 121.455 121.223 0.127 0.000 2.081 276 L HA -0.266 4.074 4.340 0.000 0.000 0.212 276 L C 2.569 179.540 176.870 0.168 0.000 1.080 276 L CA 1.566 56.486 54.840 0.133 0.000 0.754 276 L CB -0.566 41.544 42.059 0.085 0.000 0.893 276 L HN 0.320 nan 8.230 nan 0.000 0.433 277 E N -0.651 119.643 120.200 0.156 0.000 2.031 277 E HA -0.256 4.094 4.350 0.000 0.000 0.193 277 E C 1.984 178.727 176.600 0.238 0.000 0.994 277 E CA 1.388 57.887 56.400 0.165 0.000 0.800 277 E CB -0.253 29.518 29.700 0.119 0.000 0.752 277 E HN 0.292 nan 8.360 nan 0.000 0.447 278 F N 1.957 121.958 119.950 0.086 0.000 2.032 278 F HA -0.319 4.208 4.527 0.000 0.000 0.297 278 F C 2.019 177.870 175.800 0.085 0.000 1.125 278 F CA 1.693 59.738 58.000 0.074 0.000 1.202 278 F CB -0.471 38.558 39.000 0.047 0.000 0.958 278 F HN -0.058 nan 8.300 nan 0.000 0.491 279 L N -1.156 120.174 121.223 0.178 0.000 1.997 279 L HA -0.319 4.022 4.340 0.000 0.000 0.216 279 L C 2.496 179.377 176.870 0.018 0.000 1.074 279 L CA 2.276 57.142 54.840 0.043 0.000 0.763 279 L CB -1.302 40.839 42.059 0.136 0.000 0.890 279 L HN 0.341 nan 8.230 nan 0.000 0.434 280 Y N 0.863 121.186 120.300 0.038 0.000 2.224 280 Y HA -0.282 4.269 4.550 0.000 0.000 0.289 280 Y C 2.932 178.888 175.900 0.094 0.000 1.146 280 Y CA 1.669 59.844 58.100 0.126 0.000 1.182 280 Y CB -0.077 38.458 38.460 0.124 0.000 0.983 280 Y HN 0.291 nan 8.280 nan 0.000 0.524 281 S N -1.155 114.629 115.700 0.141 0.000 2.371 281 S HA -0.168 4.302 4.470 0.000 0.000 0.224 281 S C 1.741 176.248 174.600 -0.155 0.000 1.029 281 S CA 1.307 59.527 58.200 0.035 0.000 0.978 281 S CB -1.315 61.926 63.200 0.067 0.000 0.833 281 S HN 0.569 nan 8.310 nan 0.000 0.466 282 T N -0.431 113.939 114.554 -0.307 0.000 3.272 282 T HA 0.316 4.666 4.350 0.000 0.000 0.250 282 T C 1.223 175.727 174.700 -0.327 0.000 1.082 282 T CA 0.449 62.342 62.100 -0.346 0.000 0.968 282 T CB 0.004 68.557 68.868 -0.525 0.000 1.015 282 T HN 0.554 nan 8.240 nan 0.000 0.563 283 S N -0.535 114.936 115.700 -0.381 0.000 2.632 283 S HA 0.331 4.802 4.470 0.000 0.000 0.237 283 S C -0.578 173.513 174.600 -0.849 0.000 1.037 283 S CA -0.677 57.173 58.200 -0.582 0.000 1.009 283 S CB 0.136 62.928 63.200 -0.681 0.000 0.974 283 S HN 0.453 nan 8.310 nan 0.000 0.544 284 Y N 1.897 122.015 120.300 -0.304 0.000 2.315 284 Y HA 0.527 5.078 4.550 0.000 0.000 0.324 284 Y C -0.113 175.666 175.900 -0.201 0.000 1.062 284 Y CA -1.452 56.478 58.100 -0.284 0.000 1.159 284 Y CB 0.676 38.853 38.460 -0.472 0.000 1.145 284 Y HN 0.057 nan 8.280 nan 0.000 0.442 285 N N 1.876 120.578 118.700 0.002 0.000 2.283 285 N HA 0.005 4.746 4.740 0.000 0.000 0.236 285 N C 0.623 176.151 175.510 0.030 0.000 1.252 285 N CA 0.561 53.615 53.050 0.005 0.000 0.856 285 N CB 0.528 39.022 38.487 0.011 0.000 1.099 285 N HN 0.603 nan 8.380 nan 0.000 0.444 286 M N 0.577 120.194 119.600 0.029 0.000 2.337 286 M HA 0.042 4.522 4.480 0.000 0.000 0.256 286 M C 0.727 177.052 176.300 0.041 0.000 1.075 286 M CA 0.096 55.419 55.300 0.038 0.000 1.024 286 M CB -0.775 31.852 32.600 0.045 0.000 1.429 286 M HN 0.510 nan 8.290 nan 0.000 0.497 287 D N 1.422 121.848 120.400 0.042 0.000 2.411 287 D HA -0.185 4.455 4.640 0.000 0.000 0.226 287 D C 1.627 177.978 176.300 0.085 0.000 0.988 287 D CA 0.783 54.816 54.000 0.056 0.000 0.938 287 D CB 0.232 41.058 40.800 0.043 0.000 0.883 287 D HN 0.322 nan 8.370 nan 0.000 0.525 288 R N -0.279 120.272 120.500 0.084 0.000 2.154 288 R HA -0.009 4.331 4.340 0.000 0.000 0.248 288 R C 0.582 177.025 176.300 0.239 0.000 1.155 288 R CA 1.398 57.568 56.100 0.118 0.000 0.979 288 R CB -0.788 29.567 30.300 0.092 0.000 0.869 288 R HN 0.350 nan 8.270 nan 0.000 0.452 289 F N 0.000 119.957 119.950 0.012 0.000 2.286 289 F HA 0.000 4.527 4.527 0.000 0.000 0.279 289 F CA 0.000 58.007 58.000 0.012 0.000 1.383 289 F CB 0.000 39.005 39.000 0.009 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574