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 2vch_1_A DATA FIRST_RESID 6 DATA SEQUENCE TPHVAIIPSP GMGHLIPLVE FAKRLVHLHG LTVTFVIAGE GPPSXAQRTV DATA SEQUENCE LDSLPSSISS VFLPPVDLTD LSSSTRIESR ISLTVTRSNP ELRKVFDSFV DATA SEQUENCE EGGRLPTALV VDLFGTDAFD VAVEFHVPPY IFYPTTANVL SFFLHLPKLD DATA SEQUENCE ETVSCEFREL TEPLMLPGCV PVAGKDFLDP AQDRKDDAYK WLLHNTKRYK DATA SEQUENCE EAEGILVNTF FELEPNAIKA LQEPGLDKPP VYPVGPLVNI GKQEAXXXXX DATA SEQUENCE SECLKWLDNQ PLGSVLYVSF GSGGTLTCEQ LNELALGLAD SEQRFLWVIR DATA SEQUENCE SPSGIANSSY FDXXSQTDPL TFLPPGFLER TKKRGFVIPF WAPQAQVLAH DATA SEQUENCE PSTGGFLTHC GWNSTLESVV SGIPLIAWPL YAEQKMNAVL LSEDIRAALR DATA SEQUENCE PRAGDDGLVR REEVARVVKG LMEGEEGKGV RNKMKELKEA ACRVLKDDGT DATA SEQUENCE STKALSLVAL KWKAHKKELE Q 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.689 174.700 -0.018 0.000 1.109 6 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 6 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 7 P HA 0.161 nan 4.420 nan 0.000 0.265 7 P C -1.065 176.196 177.300 -0.065 0.000 1.193 7 P CA 0.104 63.184 63.100 -0.033 0.000 0.765 7 P CB 0.072 31.770 31.700 -0.003 0.000 0.823 8 H N 2.673 121.587 119.070 -0.260 0.000 2.519 8 H HA 0.389 4.952 4.556 0.011 0.000 0.316 8 H C -1.080 173.972 175.328 -0.459 0.000 1.065 8 H CA -0.928 54.909 56.048 -0.353 0.000 1.264 8 H CB 0.799 30.317 29.762 -0.408 0.000 1.413 8 H HN 0.075 nan 8.280 nan 0.000 0.465 9 V N 4.664 124.259 119.914 -0.532 0.000 2.398 9 V HA 0.399 4.526 4.120 0.011 0.000 0.286 9 V C 0.168 175.846 176.094 -0.694 0.000 1.026 9 V CA -0.655 61.234 62.300 -0.684 0.000 0.868 9 V CB 0.991 32.451 31.823 -0.606 0.000 0.982 9 V HN 0.888 nan 8.190 nan 0.000 0.443 10 A N 6.724 129.150 122.820 -0.658 0.000 2.274 10 A HA 0.832 5.159 4.320 0.011 0.000 0.309 10 A C -0.533 176.900 177.584 -0.251 0.000 1.226 10 A CA -0.389 51.389 52.037 -0.432 0.000 0.853 10 A CB 0.273 19.120 19.000 -0.255 0.000 1.146 10 A HN 0.787 nan 8.150 nan 0.000 0.518 11 I N 3.127 123.518 120.570 -0.299 0.000 2.389 11 I HA 0.365 4.542 4.170 0.011 0.000 0.288 11 I C -0.603 175.446 176.117 -0.114 0.000 0.999 11 I CA -0.218 60.918 61.300 -0.274 0.000 1.129 11 I CB 1.747 39.354 38.000 -0.656 0.000 1.288 11 I HN 0.656 nan 8.210 nan 0.000 0.444 12 I N 8.890 129.476 120.570 0.028 0.000 2.464 12 I HA 0.435 4.612 4.170 0.011 0.000 0.277 12 I C -2.465 173.735 176.117 0.137 0.000 1.040 12 I CA -2.068 59.291 61.300 0.098 0.000 1.153 12 I CB 1.325 39.385 38.000 0.100 0.000 1.274 12 I HN 0.274 nan 8.210 nan 0.000 0.469 13 P HA 0.156 nan 4.420 nan 0.000 0.271 13 P C -0.756 176.692 177.300 0.246 0.000 1.218 13 P CA -0.200 63.044 63.100 0.239 0.000 0.780 13 P CB 0.861 32.737 31.700 0.293 0.000 0.901 14 S N 2.023 117.912 115.700 0.315 0.000 2.610 14 S HA 0.513 4.990 4.470 0.011 0.000 0.273 14 S C -2.510 172.370 174.600 0.466 0.000 1.274 14 S CA -1.594 56.828 58.200 0.371 0.000 1.023 14 S CB -0.054 63.390 63.200 0.407 0.000 0.962 14 S HN 0.185 nan 8.310 nan 0.000 0.523 15 P HA 0.405 nan 4.420 nan 0.000 0.265 15 P C 0.148 177.562 177.300 0.190 0.000 1.187 15 P CA 0.987 64.276 63.100 0.314 0.000 0.766 15 P CB 0.162 32.139 31.700 0.462 0.000 0.820 16 G N 2.683 111.443 108.800 -0.066 0.000 2.462 16 G HA2 0.010 3.977 3.960 0.011 0.000 0.424 16 G HA3 0.010 3.977 3.960 0.011 0.000 0.424 16 G C 0.318 175.063 174.900 -0.258 0.000 1.573 16 G CA -0.714 44.117 45.100 -0.447 0.000 0.913 16 G HN 0.186 nan 8.290 nan 0.000 0.672 17 M N 1.581 121.034 119.600 -0.244 0.000 2.202 17 M HA -0.024 4.463 4.480 0.011 0.000 0.262 17 M C 2.511 178.862 176.300 0.084 0.000 1.063 17 M CA 2.197 57.487 55.300 -0.017 0.000 1.097 17 M CB -1.098 31.559 32.600 0.095 0.000 1.382 17 M HN 0.941 nan 8.290 nan 0.000 0.413 18 G N -1.762 107.074 108.800 0.060 0.000 2.679 18 G HA2 -0.141 3.826 3.960 0.011 0.000 0.212 18 G HA3 -0.141 3.826 3.960 0.011 0.000 0.212 18 G C 1.239 176.352 174.900 0.356 0.000 1.137 18 G CA 0.316 45.544 45.100 0.212 0.000 0.787 18 G HN 0.586 nan 8.290 nan 0.000 0.534 19 H N -1.341 117.853 119.070 0.208 0.000 2.418 19 H HA 0.166 4.729 4.556 0.011 0.000 0.300 19 H C 2.261 177.697 175.328 0.179 0.000 1.041 19 H CA 0.146 56.323 56.048 0.214 0.000 1.364 19 H CB 0.296 30.197 29.762 0.231 0.000 1.439 19 H HN 0.241 nan 8.280 nan 0.000 0.540 20 L N 1.260 122.639 121.223 0.260 0.000 2.056 20 L HA -0.077 4.270 4.340 0.011 0.000 0.207 20 L C 2.020 178.971 176.870 0.135 0.000 1.078 20 L CA 1.287 56.231 54.840 0.172 0.000 0.749 20 L CB -0.443 41.667 42.059 0.085 0.000 0.901 20 L HN 0.230 nan 8.230 nan 0.000 0.433 21 I N 0.554 121.215 120.570 0.151 0.000 2.127 21 I HA -0.203 3.974 4.170 0.011 0.000 0.241 21 I C -0.371 175.839 176.117 0.155 0.000 1.075 21 I CA 1.606 62.993 61.300 0.144 0.000 1.334 21 I CB -1.502 36.603 38.000 0.176 0.000 1.040 21 I HN 0.287 nan 8.210 nan 0.000 0.405 22 P HA -0.126 nan 4.420 nan 0.000 0.219 22 P C 1.951 179.258 177.300 0.012 0.000 1.150 22 P CA 1.440 64.659 63.100 0.199 0.000 0.814 22 P CB -0.013 31.914 31.700 0.378 0.000 0.787 23 L N -0.805 120.399 121.223 -0.032 0.000 2.141 23 L HA -0.108 4.239 4.340 0.011 0.000 0.209 23 L C 2.678 179.731 176.870 0.305 0.000 1.094 23 L CA 1.049 55.862 54.840 -0.044 0.000 0.763 23 L CB -0.858 41.287 42.059 0.143 0.000 0.908 23 L HN -0.166 nan 8.230 nan 0.000 0.437 24 V N -0.594 119.466 119.914 0.242 0.000 2.358 24 V HA -0.197 3.930 4.120 0.011 0.000 0.246 24 V C 2.493 178.689 176.094 0.172 0.000 1.047 24 V CA 1.410 63.824 62.300 0.191 0.000 1.035 24 V CB -0.376 31.435 31.823 -0.021 0.000 0.658 24 V HN 0.408 nan 8.190 nan 0.000 0.452 25 E N -0.269 120.026 120.200 0.159 0.000 2.077 25 E HA -0.236 4.121 4.350 0.011 0.000 0.193 25 E C 2.013 178.736 176.600 0.205 0.000 0.989 25 E CA 1.436 57.937 56.400 0.168 0.000 0.800 25 E CB -0.496 29.311 29.700 0.178 0.000 0.746 25 E HN 0.621 nan 8.360 nan 0.000 0.452 26 F N 1.751 121.718 119.950 0.028 0.000 2.095 26 F HA -0.184 4.350 4.527 0.011 0.000 0.298 26 F C 2.263 178.086 175.800 0.039 0.000 1.104 26 F CA 1.621 59.632 58.000 0.017 0.000 1.232 26 F CB -0.531 38.329 39.000 -0.233 0.000 0.987 26 F HN -0.014 nan 8.300 nan 0.000 0.475 27 A N 0.263 123.060 122.820 -0.038 0.000 1.933 27 A HA -0.213 4.114 4.320 0.011 0.000 0.218 27 A C 2.273 179.777 177.584 -0.133 0.000 1.175 27 A CA 1.903 53.849 52.037 -0.151 0.000 0.628 27 A CB -0.742 18.347 19.000 0.149 0.000 0.814 27 A HN 0.491 nan 8.150 nan 0.000 0.444 28 K N -0.971 119.408 120.400 -0.035 0.000 2.057 28 K HA -0.138 4.189 4.320 0.011 0.000 0.207 28 K C 2.362 178.920 176.600 -0.071 0.000 1.049 28 K CA 1.581 57.821 56.287 -0.079 0.000 0.931 28 K CB -0.146 32.401 32.500 0.079 0.000 0.714 28 K HN 0.401 nan 8.250 nan 0.000 0.440 29 R N 0.879 121.382 120.500 0.004 0.000 2.092 29 R HA -0.021 4.326 4.340 0.011 0.000 0.231 29 R C 2.182 178.495 176.300 0.022 0.000 1.119 29 R CA 0.895 57.026 56.100 0.051 0.000 0.970 29 R CB -0.104 30.263 30.300 0.112 0.000 0.864 29 R HN 0.116 nan 8.270 nan 0.000 0.440 30 L N 0.213 121.366 121.223 -0.117 0.000 2.046 30 L HA -0.173 4.174 4.340 0.011 0.000 0.208 30 L C 2.407 179.248 176.870 -0.049 0.000 1.077 30 L CA 1.340 56.125 54.840 -0.092 0.000 0.747 30 L CB -0.578 41.302 42.059 -0.298 0.000 0.896 30 L HN 0.218 nan 8.230 nan 0.000 0.432 31 V N -3.570 116.251 119.914 -0.155 0.000 2.379 31 V HA -0.184 3.943 4.120 0.011 0.000 0.243 31 V C 2.084 178.107 176.094 -0.118 0.000 1.035 31 V CA 1.225 63.419 62.300 -0.176 0.000 1.035 31 V CB -0.948 30.704 31.823 -0.285 0.000 0.673 31 V HN 0.384 nan 8.190 nan 0.000 0.457 32 H N 0.394 119.450 119.070 -0.024 0.000 2.363 32 H HA 0.198 4.761 4.556 0.011 0.000 0.301 32 H C 2.163 177.442 175.328 -0.081 0.000 1.074 32 H CA 1.844 57.868 56.048 -0.039 0.000 1.354 32 H CB 0.046 29.791 29.762 -0.028 0.000 1.397 32 H HN 0.332 nan 8.280 nan 0.000 0.516 33 L N -0.626 120.585 121.223 -0.020 0.000 2.463 33 L HA 0.026 4.373 4.340 0.011 0.000 0.219 33 L C 1.215 177.779 176.870 -0.511 0.000 1.088 33 L CA 0.575 55.265 54.840 -0.250 0.000 0.849 33 L CB 0.152 42.033 42.059 -0.297 0.000 1.012 33 L HN 0.466 nan 8.230 nan 0.000 0.468 34 H N -0.453 118.610 119.070 -0.013 0.000 2.893 34 H HA 0.230 4.793 4.556 0.011 0.000 0.270 34 H C 1.367 176.686 175.328 -0.016 0.000 1.095 34 H CA 0.751 56.787 56.048 -0.020 0.000 1.186 34 H CB 1.195 30.936 29.762 -0.036 0.000 1.562 34 H HN 0.305 nan 8.280 nan 0.000 0.536 35 G N 1.847 110.675 108.800 0.047 0.000 2.160 35 G HA2 -0.272 3.694 3.960 0.011 0.000 0.251 35 G HA3 -0.272 3.694 3.960 0.011 0.000 0.251 35 G C 0.297 175.206 174.900 0.015 0.000 1.008 35 G CA 0.439 45.552 45.100 0.023 0.000 0.724 35 G HN 0.226 nan 8.290 nan 0.000 0.514 36 L N 0.157 121.388 121.223 0.015 0.000 2.469 36 L HA 0.714 5.061 4.340 0.011 0.000 0.253 36 L C 1.259 178.097 176.870 -0.054 0.000 1.143 36 L CA -0.170 54.663 54.840 -0.012 0.000 0.804 36 L CB 0.945 43.001 42.059 -0.005 0.000 1.214 36 L HN 0.367 nan 8.230 nan 0.000 0.476 37 T N -1.607 112.909 114.554 -0.064 0.000 2.918 37 T HA 0.723 5.080 4.350 0.011 0.000 0.286 37 T C -0.585 174.092 174.700 -0.038 0.000 1.026 37 T CA -0.701 61.356 62.100 -0.071 0.000 1.031 37 T CB 1.972 70.767 68.868 -0.122 0.000 1.046 37 T HN 0.243 nan 8.240 nan 0.000 0.479 38 V N 1.741 121.632 119.914 -0.039 0.000 2.760 38 V HA 0.621 4.747 4.120 0.011 0.000 0.309 38 V C -0.332 175.753 176.094 -0.015 0.000 1.077 38 V CA -0.773 61.471 62.300 -0.094 0.000 0.910 38 V CB 2.446 34.172 31.823 -0.162 0.000 1.008 38 V HN 1.176 nan 8.190 nan 0.000 0.424 39 T N 4.568 119.087 114.554 -0.058 0.000 2.809 39 T HA 0.597 4.954 4.350 0.011 0.000 0.284 39 T C -0.651 174.003 174.700 -0.076 0.000 0.992 39 T CA -0.177 61.954 62.100 0.053 0.000 0.957 39 T CB 0.737 69.741 68.868 0.227 0.000 0.942 39 T HN 0.283 nan 8.240 nan 0.000 0.439 40 F N 2.233 122.174 119.950 -0.016 0.000 2.427 40 F HA 0.422 4.956 4.527 0.011 0.000 0.352 40 F C 0.381 176.143 175.800 -0.063 0.000 1.100 40 F CA -0.532 57.441 58.000 -0.044 0.000 1.191 40 F CB 0.947 39.889 39.000 -0.096 0.000 1.128 40 F HN 0.184 nan 8.300 nan 0.000 0.533 41 V N 5.979 125.958 119.914 0.109 0.000 2.334 41 V HA 0.297 4.424 4.120 0.011 0.000 0.281 41 V C -0.119 176.004 176.094 0.048 0.000 1.016 41 V CA -0.666 61.671 62.300 0.060 0.000 0.832 41 V CB 1.020 32.906 31.823 0.105 0.000 0.999 41 V HN 0.404 nan 8.190 nan 0.000 0.439 42 I N 4.569 125.109 120.570 -0.050 0.000 2.307 42 I HA 0.580 4.757 4.170 0.011 0.000 0.289 42 I C 0.637 176.798 176.117 0.073 0.000 1.021 42 I CA -0.142 61.153 61.300 -0.008 0.000 1.224 42 I CB 1.293 39.183 38.000 -0.184 0.000 1.376 42 I HN 0.644 nan 8.210 nan 0.000 0.470 43 A N 4.774 127.655 122.820 0.102 0.000 2.304 43 A HA 0.932 5.259 4.320 0.011 0.000 0.301 43 A C 0.430 178.088 177.584 0.123 0.000 1.132 43 A CA 0.102 52.200 52.037 0.101 0.000 0.819 43 A CB 1.296 20.346 19.000 0.084 0.000 1.094 43 A HN 0.920 nan 8.150 nan 0.000 0.492 44 G N -0.444 108.418 108.800 0.103 0.000 2.435 44 G HA2 0.450 4.417 3.960 0.011 0.000 0.296 44 G HA3 0.450 4.417 3.960 0.011 0.000 0.296 44 G C -0.412 174.521 174.900 0.056 0.000 1.240 44 G CA -0.130 45.031 45.100 0.101 0.000 0.872 44 G HN 0.525 nan 8.290 nan 0.000 0.480 45 E N -0.919 119.306 120.200 0.043 0.000 2.601 45 E HA 0.409 4.766 4.350 0.011 0.000 0.219 45 E C 0.643 177.246 176.600 0.005 0.000 0.964 45 E CA 0.408 56.809 56.400 0.003 0.000 1.050 45 E CB 1.702 31.376 29.700 -0.043 0.000 1.068 45 E HN 0.838 nan 8.360 nan 0.000 0.496 46 G N 1.560 110.374 108.800 0.024 0.000 2.441 46 G HA2 0.321 4.288 3.960 0.011 0.000 0.294 46 G HA3 0.321 4.288 3.960 0.011 0.000 0.294 46 G C -2.924 171.981 174.900 0.008 0.000 1.393 46 G CA -1.043 44.060 45.100 0.005 0.000 0.796 46 G HN -0.192 nan 8.290 nan 0.000 0.494 47 P HA 0.295 nan 4.420 nan 0.000 0.268 47 P C -2.193 175.078 177.300 -0.049 0.000 1.208 47 P CA -0.692 62.362 63.100 -0.076 0.000 0.777 47 P CB -0.097 31.536 31.700 -0.111 0.000 0.875 48 P HA 0.010 nan 4.420 nan 0.000 0.269 48 P C -0.004 177.255 177.300 -0.069 0.000 1.209 48 P CA -0.053 63.037 63.100 -0.016 0.000 0.776 48 P CB 0.288 32.006 31.700 0.029 0.000 0.876 52 Q N 0.231 119.916 119.800 -0.192 0.000 2.061 52 Q HA -0.136 4.211 4.340 0.011 0.000 0.204 52 Q C 2.244 178.216 176.000 -0.047 0.000 0.984 52 Q CA 2.009 57.763 55.803 -0.081 0.000 0.846 52 Q CB -0.110 28.614 28.738 -0.024 0.000 0.902 52 Q HN 0.616 nan 8.270 nan 0.000 0.421 53 R N -0.666 119.798 120.500 -0.059 0.000 2.073 53 R HA -0.070 4.277 4.340 0.011 0.000 0.229 53 R C 2.362 178.641 176.300 -0.035 0.000 1.120 53 R CA 1.567 57.648 56.100 -0.032 0.000 0.967 53 R CB -0.234 30.030 30.300 -0.059 0.000 0.862 53 R HN 0.255 nan 8.270 nan 0.000 0.436 54 T N 0.779 115.298 114.554 -0.058 0.000 2.653 54 T HA -0.163 4.194 4.350 0.011 0.000 0.268 54 T C 1.932 176.625 174.700 -0.012 0.000 1.035 54 T CA 1.692 63.773 62.100 -0.032 0.000 1.154 54 T CB -0.268 68.577 68.868 -0.038 0.000 0.862 54 T HN 0.015 nan 8.240 nan 0.000 0.441 55 V N 1.069 120.970 119.914 -0.021 0.000 2.307 55 V HA -0.053 4.074 4.120 0.011 0.000 0.245 55 V C 2.365 178.424 176.094 -0.059 0.000 1.045 55 V CA 1.426 63.715 62.300 -0.018 0.000 1.024 55 V CB -0.567 31.250 31.823 -0.010 0.000 0.651 55 V HN 0.425 nan 8.190 nan 0.000 0.449 56 L N -0.519 120.663 121.223 -0.069 0.000 2.552 56 L HA 0.062 4.409 4.340 0.011 0.000 0.227 56 L C 0.450 177.302 176.870 -0.030 0.000 1.146 56 L CA 0.211 54.992 54.840 -0.098 0.000 0.858 56 L CB -0.271 41.748 42.059 -0.066 0.000 0.969 56 L HN 0.348 nan 8.230 nan 0.000 0.451 57 D N -0.198 120.197 120.400 -0.008 0.000 2.348 57 D HA 0.687 5.334 4.640 0.011 0.000 0.249 57 D C 0.301 176.607 176.300 0.011 0.000 1.110 57 D CA 0.573 54.578 54.000 0.008 0.000 0.967 57 D CB 1.529 42.332 40.800 0.006 0.000 1.139 57 D HN 0.181 nan 8.370 nan 0.000 0.466 58 S N -0.281 115.431 115.700 0.019 0.000 0.000 58 S HA 0.391 4.868 4.470 0.011 0.000 0.000 58 S C -0.909 173.715 174.600 0.040 0.000 0.000 58 S CA -0.826 nan 58.200 nan 0.000 0.000 58 S CB -0.019 nan 63.200 nan 0.000 0.000 58 S HN 0.278 nan 8.310 nan 0.000 0.000 59 L N 2.483 123.726 121.223 0.035 0.000 2.439 59 L HA 0.372 4.719 4.340 0.011 0.000 0.269 59 L C -1.623 175.279 176.870 0.053 0.000 1.179 59 L CA -1.344 53.522 54.840 0.043 0.000 0.828 59 L CB 0.159 42.231 42.059 0.021 0.000 1.106 59 L HN 0.576 nan 8.230 nan 0.000 0.467 60 P HA 0.006 nan 4.420 nan 0.000 0.267 60 P C 0.357 177.675 177.300 0.029 0.000 1.201 60 P CA -0.088 63.056 63.100 0.073 0.000 0.775 60 P CB 0.568 32.313 31.700 0.075 0.000 0.854 61 S N 0.719 116.436 115.700 0.028 0.000 2.419 61 S HA -0.119 4.358 4.470 0.011 0.000 0.235 61 S C 1.882 176.478 174.600 -0.007 0.000 1.019 61 S CA 1.348 59.555 58.200 0.013 0.000 0.982 61 S CB -0.536 62.670 63.200 0.010 0.000 0.789 61 S HN 0.527 nan 8.310 nan 0.000 0.490 62 S N 0.683 116.370 115.700 -0.021 0.000 2.547 62 S HA 0.144 4.621 4.470 0.011 0.000 0.235 62 S C 0.508 175.083 174.600 -0.043 0.000 0.980 62 S CA 0.541 58.712 58.200 -0.048 0.000 0.941 62 S CB -0.247 62.911 63.200 -0.070 0.000 0.763 62 S HN 0.430 nan 8.310 nan 0.000 0.532 63 I N 1.455 122.020 120.570 -0.009 0.000 2.382 63 I HA 0.272 4.449 4.170 0.011 0.000 0.285 63 I C -0.293 175.870 176.117 0.076 0.000 1.007 63 I CA -0.257 61.073 61.300 0.049 0.000 1.142 63 I CB 1.681 39.733 38.000 0.087 0.000 1.289 63 I HN -0.068 nan 8.210 nan 0.000 0.453 64 S N 3.299 119.053 115.700 0.090 0.000 2.690 64 S HA 0.603 5.080 4.470 0.011 0.000 0.291 64 S C -0.246 174.437 174.600 0.139 0.000 1.138 64 S CA -0.627 57.630 58.200 0.096 0.000 1.013 64 S CB 1.878 65.123 63.200 0.076 0.000 1.053 64 S HN 0.567 nan 8.310 nan 0.000 0.539 65 S N 1.022 116.774 115.700 0.086 0.000 2.557 65 S HA 0.568 5.045 4.470 0.011 0.000 0.291 65 S C -1.087 173.467 174.600 -0.077 0.000 1.116 65 S CA -0.628 57.554 58.200 -0.031 0.000 0.992 65 S CB 1.447 64.540 63.200 -0.179 0.000 1.028 65 S HN 0.434 nan 8.310 nan 0.000 0.484 66 V N 3.870 123.697 119.914 -0.145 0.000 2.448 66 V HA 0.519 4.646 4.120 0.011 0.000 0.295 66 V C -1.224 174.726 176.094 -0.239 0.000 1.025 66 V CA -0.618 61.641 62.300 -0.068 0.000 0.859 66 V CB 0.880 32.712 31.823 0.014 0.000 0.988 66 V HN 0.795 nan 8.190 nan 0.000 0.431 67 F N 4.759 124.744 119.950 0.058 0.000 2.385 67 F HA 0.527 5.060 4.527 0.011 0.000 0.360 67 F C 0.433 176.254 175.800 0.035 0.000 1.122 67 F CA -0.584 57.446 58.000 0.049 0.000 1.090 67 F CB 0.870 39.889 39.000 0.033 0.000 1.150 67 F HN 0.220 nan 8.300 nan 0.000 0.472 68 L N 4.572 125.886 121.223 0.152 0.000 2.473 68 L HA 0.245 4.592 4.340 0.011 0.000 0.268 68 L C -1.928 175.003 176.870 0.102 0.000 1.215 68 L CA -1.873 53.025 54.840 0.097 0.000 0.823 68 L CB 0.038 42.135 42.059 0.063 0.000 1.099 68 L HN 0.333 nan 8.230 nan 0.000 0.483 69 P HA 0.048 nan 4.420 nan 0.000 0.267 69 P C -2.395 174.933 177.300 0.046 0.000 1.200 69 P CA -0.731 62.399 63.100 0.050 0.000 0.772 69 P CB -0.249 31.470 31.700 0.031 0.000 0.855 70 P HA -0.014 nan 4.420 nan 0.000 0.268 70 P C -0.348 176.960 177.300 0.013 0.000 1.204 70 P CA 0.033 63.150 63.100 0.028 0.000 0.768 70 P CB 0.315 32.025 31.700 0.016 0.000 0.842 71 V N -0.281 119.637 119.914 0.008 0.000 2.881 71 V HA 0.266 4.393 4.120 0.011 0.000 0.303 71 V C 0.389 176.471 176.094 -0.019 0.000 1.070 71 V CA -0.493 61.803 62.300 -0.007 0.000 1.074 71 V CB 0.525 32.338 31.823 -0.016 0.000 1.012 71 V HN 0.410 nan 8.190 nan 0.000 0.482 72 D N 2.867 123.254 120.400 -0.021 0.000 2.411 72 D HA 0.316 4.963 4.640 0.011 0.000 0.225 72 D C 0.285 176.564 176.300 -0.035 0.000 1.156 72 D CA -0.097 53.889 54.000 -0.025 0.000 0.874 72 D CB 0.670 41.460 40.800 -0.016 0.000 1.034 72 D HN 0.650 nan 8.370 nan 0.000 0.502 73 L N 3.202 124.396 121.223 -0.049 0.000 2.910 73 L HA 0.085 4.432 4.340 0.011 0.000 0.252 73 L C 2.023 178.861 176.870 -0.053 0.000 1.195 73 L CA -0.031 54.772 54.840 -0.061 0.000 1.003 73 L CB 0.083 42.085 42.059 -0.094 0.000 1.328 73 L HN 0.378 nan 8.230 nan 0.000 0.540 74 T N -3.613 110.917 114.554 -0.040 0.000 3.007 74 T HA -0.168 4.188 4.350 0.011 0.000 0.270 74 T C 1.384 176.070 174.700 -0.024 0.000 1.107 74 T CA 1.152 63.232 62.100 -0.033 0.000 1.118 74 T CB -0.256 68.597 68.868 -0.026 0.000 0.889 74 T HN 0.470 nan 8.240 nan 0.000 0.506 75 D N 0.455 120.844 120.400 -0.019 0.000 2.347 75 D HA 0.004 4.650 4.640 0.011 0.000 0.215 75 D C 0.450 176.746 176.300 -0.007 0.000 0.976 75 D CA -0.087 53.907 54.000 -0.009 0.000 0.884 75 D CB -0.302 40.498 40.800 -0.001 0.000 0.915 75 D HN 0.300 nan 8.370 nan 0.000 0.526 76 L N 1.497 122.710 121.223 -0.016 0.000 2.380 76 L HA 0.140 4.487 4.340 0.011 0.000 0.273 76 L C 0.838 177.699 176.870 -0.016 0.000 1.138 76 L CA -0.480 54.352 54.840 -0.014 0.000 0.832 76 L CB 1.140 43.179 42.059 -0.033 0.000 1.124 76 L HN -0.085 nan 8.230 nan 0.000 0.454 77 S N 1.941 117.638 115.700 -0.005 0.000 2.563 77 S HA 0.172 4.648 4.470 0.011 0.000 0.284 77 S C 1.544 176.135 174.600 -0.014 0.000 1.331 77 S CA 0.174 58.371 58.200 -0.005 0.000 1.047 77 S CB 0.508 63.711 63.200 0.005 0.000 0.859 77 S HN 0.869 nan 8.310 nan 0.000 0.514 78 S N 2.354 118.046 115.700 -0.013 0.000 2.442 78 S HA -0.053 4.424 4.470 0.011 0.000 0.236 78 S C 1.803 176.398 174.600 -0.008 0.000 1.007 78 S CA 1.561 59.751 58.200 -0.017 0.000 0.965 78 S CB -0.605 nan 63.200 nan 0.000 0.773 78 S HN 1.093 nan 8.310 nan 0.000 0.504 79 S N 0.442 116.142 115.700 0.001 0.000 2.634 79 S HA 0.203 4.680 4.470 0.011 0.000 0.221 79 S C 0.459 175.068 174.600 0.015 0.000 0.952 79 S CA -0.107 58.099 58.200 0.009 0.000 0.930 79 S CB -0.625 62.582 63.200 0.012 0.000 0.780 79 S HN 0.263 nan 8.310 nan 0.000 0.498 80 T N 3.834 118.393 114.554 0.008 0.000 2.908 80 T HA 0.122 4.479 4.350 0.011 0.000 0.301 80 T C 0.460 175.172 174.700 0.020 0.000 1.019 80 T CA 0.155 62.264 62.100 0.016 0.000 1.152 80 T CB 0.234 69.100 68.868 -0.003 0.000 0.966 80 T HN 0.422 nan 8.240 nan 0.000 0.540 81 R N 2.133 122.655 120.500 0.037 0.000 2.641 81 R HA 0.204 4.551 4.340 0.011 0.000 0.269 81 R C 2.112 178.419 176.300 0.013 0.000 1.074 81 R CA -0.389 55.730 56.100 0.032 0.000 1.133 81 R CB 0.339 30.671 30.300 0.052 0.000 1.029 81 R HN 0.732 nan 8.270 nan 0.000 0.488 82 I N -0.781 119.781 120.570 -0.012 0.000 2.264 82 I HA -0.242 3.935 4.170 0.011 0.000 0.248 82 I C 0.886 176.935 176.117 -0.112 0.000 1.111 82 I CA 1.467 62.753 61.300 -0.023 0.000 1.382 82 I CB -0.170 37.663 38.000 -0.278 0.000 1.060 82 I HN 0.526 nan 8.210 nan 0.000 0.418 83 E N 1.606 121.694 120.200 -0.186 0.000 2.204 83 E HA -0.100 4.257 4.350 0.011 0.000 0.194 83 E C 2.306 178.763 176.600 -0.240 0.000 0.989 83 E CA 1.362 57.528 56.400 -0.390 0.000 0.824 83 E CB -0.164 29.283 29.700 -0.422 0.000 0.756 83 E HN 0.519 nan 8.360 nan 0.000 0.477 84 S N 0.309 115.974 115.700 -0.057 0.000 2.368 84 S HA -0.157 4.320 4.470 0.011 0.000 0.224 84 S C 1.913 176.398 174.600 -0.193 0.000 1.029 84 S CA 1.181 59.364 58.200 -0.029 0.000 0.988 84 S CB -0.147 63.142 63.200 0.147 0.000 0.838 84 S HN 0.205 nan 8.310 nan 0.000 0.462 85 R N 0.934 121.372 120.500 -0.102 0.000 2.073 85 R HA -0.005 4.342 4.340 0.011 0.000 0.234 85 R C 2.177 178.441 176.300 -0.060 0.000 1.134 85 R CA 1.321 57.356 56.100 -0.107 0.000 0.952 85 R CB -0.397 29.828 30.300 -0.126 0.000 0.850 85 R HN 0.358 nan 8.270 nan 0.000 0.433 86 I N 0.349 120.928 120.570 0.016 0.000 2.127 86 I HA -0.292 3.885 4.170 0.011 0.000 0.241 86 I C 2.302 178.416 176.117 -0.005 0.000 1.075 86 I CA 1.512 62.866 61.300 0.089 0.000 1.334 86 I CB -0.231 37.784 38.000 0.026 0.000 1.040 86 I HN 0.199 nan 8.210 nan 0.000 0.405 87 S N 0.760 116.364 115.700 -0.159 0.000 2.356 87 S HA -0.105 4.372 4.470 0.011 0.000 0.223 87 S C 1.989 176.358 174.600 -0.386 0.000 1.032 87 S CA 1.229 59.305 58.200 -0.207 0.000 1.005 87 S CB -0.387 62.626 63.200 -0.313 0.000 0.867 87 S HN 0.319 nan 8.310 nan 0.000 0.449 88 L N 1.162 122.055 121.223 -0.550 0.000 2.201 88 L HA -0.095 4.252 4.340 0.011 0.000 0.212 88 L C 2.562 179.294 176.870 -0.231 0.000 1.105 88 L CA 0.944 55.485 54.840 -0.498 0.000 0.775 88 L CB -0.938 40.864 42.059 -0.428 0.000 0.913 88 L HN 0.317 nan 8.230 nan 0.000 0.440 89 T N -0.633 113.840 114.554 -0.133 0.000 2.720 89 T HA -0.170 4.187 4.350 0.011 0.000 0.268 89 T C 1.947 176.634 174.700 -0.021 0.000 1.037 89 T CA 1.481 63.556 62.100 -0.040 0.000 1.144 89 T CB -0.127 68.763 68.868 0.037 0.000 0.864 89 T HN 0.083 nan 8.240 nan 0.000 0.444 90 V N 1.264 121.167 119.914 -0.018 0.000 2.283 90 V HA -0.144 3.983 4.120 0.011 0.000 0.243 90 V C 2.793 178.865 176.094 -0.038 0.000 1.039 90 V CA 1.934 64.235 62.300 0.001 0.000 1.016 90 V CB -1.211 30.634 31.823 0.036 0.000 0.650 90 V HN 0.487 nan 8.190 nan 0.000 0.449 91 T N 0.159 114.655 114.554 -0.097 0.000 2.665 91 T HA -0.262 4.095 4.350 0.011 0.000 0.268 91 T C 1.950 176.613 174.700 -0.060 0.000 1.035 91 T CA 1.761 63.806 62.100 -0.091 0.000 1.151 91 T CB -0.316 68.430 68.868 -0.204 0.000 0.862 91 T HN 0.395 nan 8.240 nan 0.000 0.438 92 R N 0.825 121.277 120.500 -0.079 0.000 2.280 92 R HA 0.134 4.480 4.340 0.011 0.000 0.207 92 R C 2.337 178.624 176.300 -0.021 0.000 1.043 92 R CA 0.565 56.638 56.100 -0.044 0.000 1.006 92 R CB -0.035 30.233 30.300 -0.053 0.000 0.885 92 R HN 0.225 nan 8.270 nan 0.000 0.467 93 S N 0.763 116.453 115.700 -0.017 0.000 2.562 93 S HA 0.023 4.499 4.470 0.011 0.000 0.221 93 S C 1.178 175.775 174.600 -0.005 0.000 0.975 93 S CA 0.111 58.310 58.200 -0.002 0.000 0.918 93 S CB -0.005 63.202 63.200 0.012 0.000 0.772 93 S HN 0.310 nan 8.310 nan 0.000 0.531 94 N N 2.439 121.134 118.700 -0.009 0.000 2.094 94 N HA -0.075 4.671 4.740 0.011 0.000 0.191 94 N C -1.145 174.360 175.510 -0.008 0.000 1.023 94 N CA 1.378 54.419 53.050 -0.014 0.000 0.857 94 N CB -1.482 37.004 38.487 -0.001 0.000 1.013 94 N HN 0.315 nan 8.380 nan 0.000 0.426 95 P HA -0.060 nan 4.420 nan 0.000 0.217 95 P C 1.156 178.464 177.300 0.012 0.000 1.150 95 P CA 1.129 64.238 63.100 0.016 0.000 0.832 95 P CB 0.099 31.809 31.700 0.016 0.000 0.787 96 E N -0.847 119.356 120.200 0.005 0.000 2.152 96 E HA -0.093 4.264 4.350 0.011 0.000 0.192 96 E C 1.898 178.489 176.600 -0.015 0.000 0.983 96 E CA 0.631 57.032 56.400 0.002 0.000 0.818 96 E CB -0.845 28.860 29.700 0.009 0.000 0.758 96 E HN 0.193 nan 8.360 nan 0.000 0.467 97 L N 1.441 122.649 121.223 -0.026 0.000 2.056 97 L HA -0.118 4.229 4.340 0.011 0.000 0.207 97 L C 2.257 179.067 176.870 -0.099 0.000 1.078 97 L CA 1.572 56.379 54.840 -0.056 0.000 0.749 97 L CB -0.205 41.799 42.059 -0.092 0.000 0.901 97 L HN -0.087 nan 8.230 nan 0.000 0.433 98 R N -0.412 120.048 120.500 -0.068 0.000 2.105 98 R HA -0.192 4.155 4.340 0.011 0.000 0.239 98 R C 2.257 178.589 176.300 0.054 0.000 1.135 98 R CA 1.848 57.963 56.100 0.024 0.000 0.967 98 R CB -0.307 30.079 30.300 0.143 0.000 0.861 98 R HN 0.400 nan 8.270 nan 0.000 0.442 99 K N 0.037 120.450 120.400 0.022 0.000 2.057 99 K HA -0.088 4.238 4.320 0.011 0.000 0.206 99 K C 2.057 178.609 176.600 -0.081 0.000 1.050 99 K CA 1.265 57.556 56.287 0.007 0.000 0.935 99 K CB -0.072 32.428 32.500 0.000 0.000 0.715 99 K HN -0.005 nan 8.250 nan 0.000 0.439 100 V N 0.888 120.714 119.914 -0.148 0.000 2.343 100 V HA -0.235 3.892 4.120 0.011 0.000 0.247 100 V C 1.930 177.640 176.094 -0.640 0.000 1.051 100 V CA 1.730 63.798 62.300 -0.387 0.000 1.036 100 V CB -0.513 31.102 31.823 -0.348 0.000 0.654 100 V HN 0.224 nan 8.190 nan 0.000 0.451 101 F N 0.201 119.758 119.950 -0.656 0.000 2.171 101 F HA -0.179 4.354 4.527 0.011 0.000 0.300 101 F C 2.419 177.977 175.800 -0.403 0.000 1.090 101 F CA 1.470 59.036 58.000 -0.722 0.000 1.293 101 F CB -0.234 37.916 39.000 -1.416 0.000 1.013 101 F HN 0.206 nan 8.300 nan 0.000 0.486 102 D N -0.227 120.176 120.400 0.006 0.000 2.144 102 D HA -0.172 4.474 4.640 0.011 0.000 0.199 102 D C 2.397 178.740 176.300 0.071 0.000 0.984 102 D CA 1.783 55.901 54.000 0.197 0.000 0.834 102 D CB -0.534 40.384 40.800 0.197 0.000 0.955 102 D HN 0.287 nan 8.370 nan 0.000 0.465 103 S N 0.149 115.811 115.700 -0.063 0.000 2.382 103 S HA -0.158 4.319 4.470 0.011 0.000 0.228 103 S C 2.040 176.659 174.600 0.032 0.000 1.027 103 S CA 0.617 58.783 58.200 -0.058 0.000 0.991 103 S CB -0.645 62.472 63.200 -0.138 0.000 0.823 103 S HN 0.039 nan 8.310 nan 0.000 0.469 104 F N 2.092 122.002 119.950 -0.066 0.000 2.134 104 F HA 0.045 4.579 4.527 0.011 0.000 0.299 104 F C 2.698 178.474 175.800 -0.039 0.000 1.097 104 F CA -0.079 57.861 58.000 -0.099 0.000 1.264 104 F CB -1.371 37.474 39.000 -0.257 0.000 1.001 104 F HN 0.070 nan 8.300 nan 0.000 0.479 105 V N 0.185 120.223 119.914 0.207 0.000 2.287 105 V HA -0.304 3.823 4.120 0.011 0.000 0.248 105 V C 2.192 178.365 176.094 0.132 0.000 1.053 105 V CA 2.142 64.555 62.300 0.188 0.000 1.027 105 V CB -0.729 31.253 31.823 0.266 0.000 0.646 105 V HN 0.320 nan 8.190 nan 0.000 0.447 106 E N 0.174 120.443 120.200 0.116 0.000 2.153 106 E HA -0.140 4.217 4.350 0.011 0.000 0.194 106 E C 2.099 178.738 176.600 0.065 0.000 0.988 106 E CA 1.121 57.569 56.400 0.081 0.000 0.811 106 E CB -0.358 29.381 29.700 0.066 0.000 0.746 106 E HN 0.653 nan 8.360 nan 0.000 0.466 107 G N -0.288 108.556 108.800 0.074 0.000 3.088 107 G HA2 0.171 4.138 3.960 0.011 0.000 0.212 107 G HA3 0.171 4.138 3.960 0.011 0.000 0.212 107 G C 0.973 175.887 174.900 0.024 0.000 1.173 107 G CA 0.129 45.258 45.100 0.048 0.000 0.779 107 G HN 0.356 nan 8.290 nan 0.000 0.540 108 G N 1.019 109.842 108.800 0.039 0.000 2.198 108 G HA2 -0.294 3.673 3.960 0.011 0.000 0.260 108 G HA3 -0.294 3.673 3.960 0.011 0.000 0.260 108 G C 0.714 175.610 174.900 -0.005 0.000 1.025 108 G CA 0.487 45.599 45.100 0.021 0.000 0.769 108 G HN 1.024 nan 8.290 nan 0.000 0.507 109 R N -0.835 119.663 120.500 -0.004 0.000 2.734 109 R HA 0.534 4.881 4.340 0.011 0.000 0.395 109 R C 0.442 176.720 176.300 -0.038 0.000 1.096 109 R CA -0.925 55.133 56.100 -0.070 0.000 1.071 109 R CB 0.251 30.397 30.300 -0.257 0.000 1.348 109 R HN 0.406 nan 8.270 nan 0.000 0.600 110 L N 2.586 123.812 121.223 0.005 0.000 2.640 110 L HA 0.114 4.461 4.340 0.011 0.000 0.280 110 L C -2.282 174.493 176.870 -0.158 0.000 1.229 110 L CA -0.905 53.917 54.840 -0.030 0.000 0.919 110 L CB 0.181 42.294 42.059 0.090 0.000 1.168 110 L HN 0.204 nan 8.230 nan 0.000 0.496 111 P HA 0.069 nan 4.420 nan 0.000 0.267 111 P C 0.309 177.440 177.300 -0.281 0.000 1.200 111 P CA 0.076 62.866 63.100 -0.515 0.000 0.772 111 P CB 0.542 31.813 31.700 -0.714 0.000 0.855 112 T N 0.074 114.421 114.554 -0.345 0.000 3.043 112 T HA 0.239 4.596 4.350 0.011 0.000 0.263 112 T C 0.609 174.957 174.700 -0.587 0.000 1.094 112 T CA 0.995 62.887 62.100 -0.346 0.000 1.127 112 T CB 0.008 68.705 68.868 -0.285 0.000 0.905 112 T HN 0.582 nan 8.240 nan 0.000 0.490 113 A N 0.627 123.031 122.820 -0.692 0.000 2.574 113 A HA 0.704 5.031 4.320 0.011 0.000 0.297 113 A C -2.024 175.332 177.584 -0.380 0.000 1.062 113 A CA -0.790 50.866 52.037 -0.635 0.000 0.686 113 A CB 1.271 19.441 19.000 -1.382 0.000 1.285 113 A HN 0.172 nan 8.150 nan 0.000 0.403 114 L N 2.212 123.380 121.223 -0.092 0.000 2.298 114 L HA 0.707 5.054 4.340 0.011 0.000 0.284 114 L C -1.112 175.831 176.870 0.122 0.000 1.013 114 L CA -0.409 54.460 54.840 0.047 0.000 0.824 114 L CB 1.477 43.652 42.059 0.194 0.000 1.221 114 L HN 0.438 nan 8.230 nan 0.000 0.418 115 V N 6.213 126.179 119.914 0.087 0.000 2.370 115 V HA 0.559 4.686 4.120 0.011 0.000 0.283 115 V C 0.119 176.317 176.094 0.173 0.000 1.023 115 V CA -0.436 61.979 62.300 0.192 0.000 0.857 115 V CB 1.568 33.510 31.823 0.199 0.000 0.985 115 V HN 0.670 nan 8.190 nan 0.000 0.443 116 V N 2.213 122.264 119.914 0.229 0.000 3.093 116 V HA 0.864 4.991 4.120 0.011 0.000 0.320 116 V C -0.257 175.914 176.094 0.130 0.000 1.093 116 V CA -0.642 61.753 62.300 0.157 0.000 1.016 116 V CB 2.034 33.927 31.823 0.117 0.000 1.096 116 V HN 0.836 nan 8.190 nan 0.000 0.452 117 D N 0.600 121.048 120.400 0.080 0.000 2.595 117 D HA 0.292 4.939 4.640 0.011 0.000 0.268 117 D C 1.219 177.481 176.300 -0.064 0.000 1.181 117 D CA -0.180 53.828 54.000 0.014 0.000 1.085 117 D CB 0.573 41.347 40.800 -0.043 0.000 1.186 117 D HN 0.734 nan 8.370 nan 0.000 0.621 118 L N -3.101 117.993 121.223 -0.215 0.000 2.362 118 L HA 0.155 4.502 4.340 0.011 0.000 0.219 118 L C 0.537 177.315 176.870 -0.152 0.000 1.134 118 L CA 1.105 55.834 54.840 -0.185 0.000 0.807 118 L CB -0.525 41.198 42.059 -0.560 0.000 0.927 118 L HN 0.126 nan 8.230 nan 0.000 0.447 119 F N 0.676 120.717 119.950 0.151 0.000 2.654 119 F HA 0.422 4.956 4.527 0.011 0.000 0.303 119 F C 1.865 177.723 175.800 0.097 0.000 1.099 119 F CA -0.064 58.045 58.000 0.182 0.000 1.270 119 F CB 0.715 39.832 39.000 0.195 0.000 1.024 119 F HN 0.038 nan 8.300 nan 0.000 0.548 120 G N -0.427 108.466 108.800 0.154 0.000 3.502 120 G HA2 0.014 3.980 3.960 0.011 0.000 0.267 120 G HA3 0.014 3.980 3.960 0.011 0.000 0.267 120 G C 1.422 176.259 174.900 -0.105 0.000 1.090 120 G CA 0.605 45.742 45.100 0.060 0.000 0.795 120 G HN 0.302 nan 8.290 nan 0.000 0.535 121 T N -2.269 112.162 114.554 -0.205 0.000 2.929 121 T HA -0.114 4.243 4.350 0.011 0.000 0.271 121 T C 1.516 175.938 174.700 -0.463 0.000 1.085 121 T CA 1.316 62.999 62.100 -0.695 0.000 1.125 121 T CB -0.077 68.428 68.868 -0.605 0.000 0.874 121 T HN 0.057 nan 8.240 nan 0.000 0.494 122 D N 1.738 122.086 120.400 -0.087 0.000 2.310 122 D HA 0.119 4.766 4.640 0.011 0.000 0.212 122 D C 2.228 178.546 176.300 0.029 0.000 0.965 122 D CA 0.969 54.995 54.000 0.044 0.000 0.879 122 D CB -0.465 40.408 40.800 0.122 0.000 0.921 122 D HN 0.623 nan 8.370 nan 0.000 0.510 123 A N 0.239 123.055 122.820 -0.007 0.000 2.125 123 A HA -0.147 4.179 4.320 0.011 0.000 0.219 123 A C 1.590 179.272 177.584 0.164 0.000 1.156 123 A CA 0.461 52.522 52.037 0.041 0.000 0.671 123 A CB -0.742 18.280 19.000 0.038 0.000 0.794 123 A HN 0.099 nan 8.150 nan 0.000 0.459 124 F N 1.004 120.963 119.950 0.016 0.000 2.250 124 F HA -0.157 4.377 4.527 0.011 0.000 0.301 124 F C 1.803 177.603 175.800 -0.000 0.000 1.077 124 F CA 0.898 58.904 58.000 0.010 0.000 1.348 124 F CB -0.968 38.049 39.000 0.029 0.000 1.040 124 F HN 0.282 nan 8.300 nan 0.000 0.509 125 D N 0.064 120.581 120.400 0.194 0.000 2.123 125 D HA -0.142 4.505 4.640 0.011 0.000 0.196 125 D C 2.539 178.872 176.300 0.055 0.000 0.992 125 D CA 1.183 55.248 54.000 0.108 0.000 0.833 125 D CB -0.527 40.324 40.800 0.086 0.000 0.954 125 D HN 0.128 nan 8.370 nan 0.000 0.455 126 V N 1.234 121.149 119.914 0.001 0.000 2.379 126 V HA -0.173 3.954 4.120 0.011 0.000 0.245 126 V C 2.512 178.563 176.094 -0.071 0.000 1.044 126 V CA 1.552 63.804 62.300 -0.081 0.000 1.036 126 V CB -0.802 30.822 31.823 -0.333 0.000 0.664 126 V HN 0.169 nan 8.190 nan 0.000 0.453 127 A N 0.170 122.942 122.820 -0.080 0.000 1.865 127 A HA -0.190 4.137 4.320 0.011 0.000 0.217 127 A C 2.411 180.035 177.584 0.067 0.000 1.191 127 A CA 2.339 54.389 52.037 0.021 0.000 0.623 127 A CB -0.829 18.193 19.000 0.036 0.000 0.826 127 A HN 0.326 nan 8.150 nan 0.000 0.444 128 V N -0.004 119.926 119.914 0.026 0.000 2.343 128 V HA -0.293 3.834 4.120 0.011 0.000 0.247 128 V C 2.400 178.419 176.094 -0.125 0.000 1.051 128 V CA 2.383 64.672 62.300 -0.019 0.000 1.036 128 V CB -0.973 30.852 31.823 0.004 0.000 0.654 128 V HN 0.656 nan 8.190 nan 0.000 0.451 129 E N -0.537 119.614 120.200 -0.081 0.000 2.130 129 E HA -0.215 4.142 4.350 0.011 0.000 0.196 129 E C 1.729 178.080 176.600 -0.416 0.000 0.998 129 E CA 1.631 57.902 56.400 -0.215 0.000 0.806 129 E CB -0.170 29.463 29.700 -0.111 0.000 0.738 129 E HN 0.670 nan 8.360 nan 0.000 0.459 130 F N -0.553 119.294 119.950 -0.173 0.000 2.693 130 F HA 0.117 4.651 4.527 0.011 0.000 0.303 130 F C 0.064 175.881 175.800 0.029 0.000 1.097 130 F CA 0.056 58.047 58.000 -0.015 0.000 1.330 130 F CB 0.305 39.458 39.000 0.255 0.000 1.067 130 F HN 0.006 nan 8.300 nan 0.000 0.565 131 H N -1.017 118.185 119.070 0.221 0.000 2.826 131 H HA -0.124 4.438 4.556 0.011 0.000 0.306 131 H C -0.533 174.913 175.328 0.196 0.000 1.235 131 H CA 0.250 56.400 56.048 0.170 0.000 1.150 131 H CB -2.004 27.841 29.762 0.138 0.000 1.409 131 H HN 0.013 nan 8.280 nan 0.000 0.420 132 V N 1.489 121.550 119.914 0.245 0.000 2.370 132 V HA 0.234 4.361 4.120 0.011 0.000 0.283 132 V C -1.759 174.374 176.094 0.066 0.000 1.023 132 V CA -1.563 60.839 62.300 0.170 0.000 0.857 132 V CB 1.881 33.858 31.823 0.257 0.000 0.985 132 V HN -0.014 nan 8.190 nan 0.000 0.443 133 P HA 0.114 nan 4.420 nan 0.000 0.261 133 P C -2.577 174.746 177.300 0.037 0.000 1.183 133 P CA -0.618 62.485 63.100 0.005 0.000 0.761 133 P CB -0.011 31.727 31.700 0.063 0.000 0.785 134 P HA 0.268 nan 4.420 nan 0.000 0.292 134 P C -1.316 175.824 177.300 -0.268 0.000 1.287 134 P CA -0.180 62.738 63.100 -0.304 0.000 0.800 134 P CB 0.842 31.916 31.700 -1.044 0.000 0.945 135 Y N 1.318 121.617 120.300 -0.003 0.000 2.576 135 Y HA 0.541 5.098 4.550 0.011 0.000 0.346 135 Y C 0.434 176.465 175.900 0.217 0.000 1.018 135 Y CA -1.025 57.155 58.100 0.133 0.000 1.050 135 Y CB 2.277 40.902 38.460 0.275 0.000 1.280 135 Y HN 0.145 nan 8.280 nan 0.000 0.474 136 I N 2.394 123.138 120.570 0.291 0.000 2.433 136 I HA 0.229 4.406 4.170 0.011 0.000 0.292 136 I C -1.268 174.945 176.117 0.159 0.000 1.001 136 I CA -0.668 60.732 61.300 0.166 0.000 1.119 136 I CB 1.512 39.465 38.000 -0.078 0.000 1.289 136 I HN 0.426 nan 8.210 nan 0.000 0.438 137 F N 7.317 127.259 119.950 -0.013 0.000 2.391 137 F HA 0.348 4.882 4.527 0.011 0.000 0.359 137 F C -0.952 174.812 175.800 -0.060 0.000 1.122 137 F CA -0.463 57.466 58.000 -0.118 0.000 1.120 137 F CB 0.557 39.373 39.000 -0.307 0.000 1.142 137 F HN 0.334 nan 8.300 nan 0.000 0.483 138 Y N 9.471 129.418 120.300 -0.590 0.000 2.434 138 Y HA 0.403 4.960 4.550 0.011 0.000 0.341 138 Y C -1.953 173.686 175.900 -0.436 0.000 0.965 138 Y CA -2.602 55.254 58.100 -0.406 0.000 1.205 138 Y CB 1.205 39.453 38.460 -0.353 0.000 1.121 138 Y HN 0.429 nan 8.280 nan 0.000 0.507 139 P HA 0.074 nan 4.420 nan 0.000 0.257 139 P C 0.093 177.388 177.300 -0.009 0.000 1.325 139 P CA 0.453 63.534 63.100 -0.033 0.000 0.850 139 P CB 0.700 32.522 31.700 0.203 0.000 1.324 140 T N -0.944 113.405 114.554 -0.342 0.000 2.604 140 T HA 0.439 4.796 4.350 0.011 0.000 0.267 140 T C -0.482 173.879 174.700 -0.564 0.000 0.923 140 T CA -0.168 61.671 62.100 -0.435 0.000 1.077 140 T CB 0.837 69.485 68.868 -0.368 0.000 1.392 140 T HN -0.008 nan 8.240 nan 0.000 0.531 141 T N 0.034 114.056 114.554 -0.885 0.000 2.860 141 T HA 0.533 4.890 4.350 0.011 0.000 0.299 141 T C 1.568 176.046 174.700 -0.371 0.000 1.045 141 T CA 0.042 61.607 62.100 -0.893 0.000 1.071 141 T CB 0.562 68.810 68.868 -1.033 0.000 0.985 141 T HN 0.738 nan 8.240 nan 0.000 0.537 142 A N 1.578 124.220 122.820 -0.295 0.000 1.972 142 A HA -0.101 4.226 4.320 0.011 0.000 0.219 142 A C 2.410 179.864 177.584 -0.216 0.000 1.169 142 A CA 1.337 53.241 52.037 -0.222 0.000 0.635 142 A CB -1.009 17.899 19.000 -0.154 0.000 0.810 142 A HN 0.932 nan 8.150 nan 0.000 0.446 143 N N -0.015 118.550 118.700 -0.225 0.000 2.084 143 N HA -0.130 4.617 4.740 0.011 0.000 0.190 143 N C 1.662 177.097 175.510 -0.126 0.000 1.030 143 N CA 1.815 54.766 53.050 -0.167 0.000 0.849 143 N CB -0.130 38.253 38.487 -0.173 0.000 1.012 143 N HN 0.311 nan 8.380 nan 0.000 0.423 144 V N 1.598 121.413 119.914 -0.165 0.000 2.591 144 V HA -0.132 3.995 4.120 0.011 0.000 0.249 144 V C 2.299 178.341 176.094 -0.086 0.000 1.053 144 V CA 0.658 62.915 62.300 -0.071 0.000 1.068 144 V CB -0.358 31.388 31.823 -0.129 0.000 0.689 144 V HN 0.211 nan 8.190 nan 0.000 0.462 145 L N 0.426 121.451 121.223 -0.329 0.000 2.042 145 L HA -0.140 4.207 4.340 0.011 0.000 0.210 145 L C 2.484 179.214 176.870 -0.234 0.000 1.076 145 L CA 2.141 56.582 54.840 -0.665 0.000 0.749 145 L CB -0.780 40.747 42.059 -0.887 0.000 0.893 145 L HN 0.272 nan 8.230 nan 0.000 0.432 146 S N -0.704 114.909 115.700 -0.145 0.000 2.370 146 S HA -0.223 4.254 4.470 0.011 0.000 0.226 146 S C 1.816 176.414 174.600 -0.003 0.000 1.033 146 S CA 1.671 59.824 58.200 -0.080 0.000 1.011 146 S CB -0.733 62.411 63.200 -0.092 0.000 0.852 146 S HN 0.583 nan 8.310 nan 0.000 0.457 147 F N 1.358 121.258 119.950 -0.083 0.000 2.095 147 F HA -0.117 4.417 4.527 0.012 0.000 0.298 147 F C 1.816 177.635 175.800 0.033 0.000 1.104 147 F CA 1.403 59.365 58.000 -0.064 0.000 1.232 147 F CB -0.399 38.540 39.000 -0.100 0.000 0.987 147 F HN 0.170 nan 8.300 nan 0.000 0.475 148 F N 0.136 120.091 119.950 0.009 0.000 2.134 148 F HA -0.247 4.287 4.527 0.011 0.000 0.299 148 F C 2.208 177.818 175.800 -0.316 0.000 1.097 148 F CA 1.017 58.910 58.000 -0.179 0.000 1.264 148 F CB -0.475 38.387 39.000 -0.230 0.000 1.001 148 F HN -0.070 nan 8.300 nan 0.000 0.479 149 L N -0.944 120.266 121.223 -0.023 0.000 2.191 149 L HA -0.246 4.101 4.340 0.011 0.000 0.212 149 L C 2.101 178.918 176.870 -0.087 0.000 1.103 149 L CA 1.265 56.071 54.840 -0.057 0.000 0.769 149 L CB -0.654 41.394 42.059 -0.018 0.000 0.908 149 L HN 0.211 nan 8.230 nan 0.000 0.438 150 H N -0.721 118.204 119.070 -0.242 0.000 2.551 150 H HA -0.039 4.524 4.556 0.011 0.000 0.266 150 H C 1.788 176.891 175.328 -0.375 0.000 0.964 150 H CA 0.315 56.191 56.048 -0.287 0.000 1.180 150 H CB 0.369 29.940 29.762 -0.319 0.000 1.408 150 H HN 0.087 nan 8.280 nan 0.000 0.563 151 L N 1.254 122.182 121.223 -0.491 0.000 2.046 151 L HA 0.007 4.353 4.340 0.011 0.000 0.208 151 L C -0.869 175.776 176.870 -0.374 0.000 1.077 151 L CA 1.544 56.052 54.840 -0.552 0.000 0.747 151 L CB -0.997 40.754 42.059 -0.513 0.000 0.896 151 L HN 0.202 nan 8.230 nan 0.000 0.432 152 P HA -0.202 nan 4.420 nan 0.000 0.215 152 P C 1.444 178.610 177.300 -0.223 0.000 1.153 152 P CA 1.466 64.437 63.100 -0.215 0.000 0.853 152 P CB 0.035 31.630 31.700 -0.175 0.000 0.788 153 K N -0.349 119.849 120.400 -0.336 0.000 2.062 153 K HA -0.089 4.238 4.320 0.011 0.000 0.205 153 K C 1.879 178.255 176.600 -0.374 0.000 1.051 153 K CA 0.983 57.062 56.287 -0.348 0.000 0.941 153 K CB -1.320 30.938 32.500 -0.402 0.000 0.719 153 K HN -0.072 nan 8.250 nan 0.000 0.440 154 L N 1.310 122.181 121.223 -0.588 0.000 2.042 154 L HA -0.150 4.197 4.340 0.011 0.000 0.210 154 L C 1.743 178.618 176.870 0.007 0.000 1.076 154 L CA 2.353 57.021 54.840 -0.288 0.000 0.749 154 L CB -0.848 40.987 42.059 -0.372 0.000 0.893 154 L HN 0.411 nan 8.230 nan 0.000 0.432 155 D N -0.952 119.462 120.400 0.023 0.000 2.117 155 D HA -0.286 4.361 4.640 0.011 0.000 0.197 155 D C 2.136 178.481 176.300 0.074 0.000 0.987 155 D CA 1.511 55.614 54.000 0.170 0.000 0.829 155 D CB -0.059 40.832 40.800 0.152 0.000 0.961 155 D HN 0.564 nan 8.370 nan 0.000 0.460 156 E N -1.196 119.003 120.200 -0.003 0.000 2.150 156 E HA -0.131 4.226 4.350 0.011 0.000 0.193 156 E C 1.625 178.225 176.600 -0.001 0.000 0.985 156 E CA 1.576 57.969 56.400 -0.012 0.000 0.814 156 E CB 0.023 29.698 29.700 -0.042 0.000 0.752 156 E HN 0.474 nan 8.360 nan 0.000 0.466 157 T N -2.590 111.967 114.554 0.004 0.000 3.037 157 T HA 0.188 4.545 4.350 0.011 0.000 0.251 157 T C 0.507 175.237 174.700 0.050 0.000 1.079 157 T CA -0.281 61.831 62.100 0.019 0.000 1.067 157 T CB 0.600 69.476 68.868 0.013 0.000 0.948 157 T HN -0.109 nan 8.240 nan 0.000 0.496 158 V N 1.803 121.770 119.914 0.088 0.000 2.448 158 V HA 0.507 4.634 4.120 0.011 0.000 0.295 158 V C 0.325 176.441 176.094 0.036 0.000 1.025 158 V CA -0.574 61.792 62.300 0.110 0.000 0.859 158 V CB 1.911 33.897 31.823 0.271 0.000 0.988 158 V HN 0.316 nan 8.190 nan 0.000 0.431 159 S N 1.434 117.124 115.700 -0.017 0.000 2.540 159 S HA 0.086 4.563 4.470 0.011 0.000 0.222 159 S C 0.595 175.118 174.600 -0.129 0.000 1.008 159 S CA -0.203 57.955 58.200 -0.070 0.000 0.939 159 S CB 0.257 63.432 63.200 -0.043 0.000 0.865 159 S HN 0.918 nan 8.310 nan 0.000 0.499 160 C N 2.030 121.248 119.300 -0.136 0.000 2.443 160 C HA 0.579 5.046 4.460 0.011 0.000 0.369 160 C C 0.458 175.235 174.990 -0.355 0.000 1.241 160 C CA -1.408 57.502 59.018 -0.179 0.000 2.413 160 C CB 0.051 27.729 27.740 -0.104 0.000 2.451 160 C HN 0.265 nan 8.230 nan 0.000 0.595 161 E N 0.774 120.779 120.200 -0.326 0.000 2.502 161 E HA 0.004 4.361 4.350 0.011 0.000 0.261 161 E C 0.546 176.946 176.600 -0.333 0.000 0.974 161 E CA 0.329 56.484 56.400 -0.408 0.000 0.936 161 E CB 0.135 29.695 29.700 -0.233 0.000 0.926 161 E HN 0.712 nan 8.360 nan 0.000 0.459 162 F N 1.788 121.698 119.950 -0.066 0.000 2.269 162 F HA -0.161 4.372 4.527 0.011 0.000 0.301 162 F C 2.333 178.000 175.800 -0.221 0.000 1.082 162 F CA 1.212 59.156 58.000 -0.093 0.000 1.360 162 F CB -0.558 38.445 39.000 0.005 0.000 1.041 162 F HN 0.486 nan 8.300 nan 0.000 0.512 163 R N 0.529 121.006 120.500 -0.038 0.000 2.193 163 R HA -0.116 4.231 4.340 0.011 0.000 0.229 163 R C 1.074 177.330 176.300 -0.072 0.000 1.110 163 R CA 1.413 57.462 56.100 -0.085 0.000 0.988 163 R CB -0.738 29.524 30.300 -0.063 0.000 0.871 163 R HN 0.207 nan 8.270 nan 0.000 0.458 164 E N 1.336 121.500 120.200 -0.060 0.000 2.481 164 E HA 0.074 4.431 4.350 0.011 0.000 0.195 164 E C 0.479 177.063 176.600 -0.027 0.000 1.047 164 E CA 0.141 56.513 56.400 -0.047 0.000 0.867 164 E CB 0.004 29.672 29.700 -0.054 0.000 0.858 164 E HN 0.404 nan 8.360 nan 0.000 0.513 165 L N 1.863 123.077 121.223 -0.015 0.000 2.455 165 L HA 0.018 4.365 4.340 0.011 0.000 0.272 165 L C 1.767 178.630 176.870 -0.013 0.000 1.174 165 L CA 0.139 54.986 54.840 0.011 0.000 0.869 165 L CB 0.624 42.711 42.059 0.046 0.000 1.130 165 L HN 0.032 nan 8.230 nan 0.000 0.474 166 T N -1.602 112.952 114.554 0.001 0.000 3.051 166 T HA 0.121 4.477 4.350 0.011 0.000 0.255 166 T C 0.570 175.271 174.700 0.001 0.000 1.085 166 T CA 0.036 62.133 62.100 -0.005 0.000 1.109 166 T CB 0.087 68.953 68.868 -0.003 0.000 0.921 166 T HN 0.549 nan 8.240 nan 0.000 0.488 167 E N 2.553 122.763 120.200 0.017 0.000 2.202 167 E HA 0.446 4.803 4.350 0.011 0.000 0.272 167 E C -2.582 174.043 176.600 0.042 0.000 0.951 167 E CA -2.668 53.748 56.400 0.026 0.000 0.813 167 E CB 1.513 31.234 29.700 0.035 0.000 1.151 167 E HN 0.254 nan 8.360 nan 0.000 0.398 168 P HA 0.087 nan 4.420 nan 0.000 0.274 168 P C -0.808 176.569 177.300 0.128 0.000 1.237 168 P CA -0.604 62.544 63.100 0.080 0.000 0.793 168 P CB 0.701 32.436 31.700 0.058 0.000 0.977 169 L N 2.332 123.696 121.223 0.234 0.000 2.367 169 L HA 0.272 4.619 4.340 0.011 0.000 0.275 169 L C 0.150 177.074 176.870 0.088 0.000 1.129 169 L CA 0.584 55.540 54.840 0.193 0.000 0.839 169 L CB -0.193 42.048 42.059 0.304 0.000 1.133 169 L HN 0.284 nan 8.230 nan 0.000 0.453 170 M N 6.990 126.597 119.600 0.012 0.000 2.389 170 M HA 0.300 4.786 4.480 0.011 0.000 0.206 170 M C -0.935 175.318 176.300 -0.078 0.000 0.976 170 M CA -0.284 55.003 55.300 -0.021 0.000 0.648 170 M CB 0.622 33.214 32.600 -0.012 0.000 1.474 170 M HN 0.451 nan 8.290 nan 0.000 0.398 171 L N 2.055 123.207 121.223 -0.119 0.000 2.467 171 L HA 0.259 4.606 4.340 0.011 0.000 0.270 171 L C -1.830 174.968 176.870 -0.119 0.000 1.205 171 L CA -1.683 53.049 54.840 -0.181 0.000 0.828 171 L CB 0.058 41.982 42.059 -0.225 0.000 1.101 171 L HN 0.136 nan 8.230 nan 0.000 0.479 172 P HA -0.005 nan 4.420 nan 0.000 0.261 172 P C 0.662 177.917 177.300 -0.076 0.000 1.183 172 P CA 0.931 63.983 63.100 -0.081 0.000 0.761 172 P CB 0.515 32.170 31.700 -0.075 0.000 0.785 173 G N 1.655 110.417 108.800 -0.063 0.000 2.184 173 G HA2 -0.270 3.697 3.960 0.011 0.000 0.264 173 G HA3 -0.270 3.697 3.960 0.011 0.000 0.264 173 G C 0.242 175.097 174.900 -0.074 0.000 0.975 173 G CA -0.050 45.011 45.100 -0.065 0.000 0.642 173 G HN 0.642 nan 8.290 nan 0.000 0.536 174 C N -0.153 119.104 119.300 -0.072 0.000 2.366 174 C HA 0.698 5.165 4.460 0.011 0.000 0.345 174 C C 1.273 176.232 174.990 -0.052 0.000 1.209 174 C CA -0.450 58.526 59.018 -0.070 0.000 2.050 174 C CB 1.477 29.175 27.740 -0.070 0.000 2.359 174 C HN 0.571 nan 8.230 nan 0.000 0.527 175 V N 4.843 124.727 119.914 -0.049 0.000 2.655 175 V HA 0.193 4.320 4.120 0.011 0.000 0.300 175 V C -2.017 174.072 176.094 -0.009 0.000 1.044 175 V CA -0.809 61.472 62.300 -0.031 0.000 1.095 175 V CB 1.024 32.828 31.823 -0.033 0.000 0.952 175 V HN 0.829 nan 8.190 nan 0.000 0.485 176 P HA 0.262 nan 4.420 nan 0.000 0.271 176 P C -1.277 176.055 177.300 0.053 0.000 1.216 176 P CA 0.090 63.208 63.100 0.029 0.000 0.776 176 P CB 0.708 32.420 31.700 0.020 0.000 0.881 177 V N 2.322 122.306 119.914 0.116 0.000 2.577 177 V HA 0.570 4.696 4.120 0.011 0.000 0.303 177 V C 0.219 176.432 176.094 0.198 0.000 1.042 177 V CA -1.066 61.329 62.300 0.159 0.000 0.872 177 V CB 1.698 33.652 31.823 0.219 0.000 0.998 177 V HN 0.681 nan 8.190 nan 0.000 0.423 178 A N 3.175 126.028 122.820 0.055 0.000 2.445 178 A HA 0.548 4.875 4.320 0.011 0.000 0.242 178 A C 1.598 178.965 177.584 -0.363 0.000 1.075 178 A CA 0.499 52.492 52.037 -0.074 0.000 0.777 178 A CB 0.371 19.325 19.000 -0.077 0.000 1.013 178 A HN 1.277 nan 8.150 nan 0.000 0.493 179 G N 1.110 109.551 108.800 -0.599 0.000 2.442 179 G HA2 -0.296 3.671 3.960 0.011 0.000 0.219 179 G HA3 -0.296 3.671 3.960 0.011 0.000 0.219 179 G C 1.361 175.815 174.900 -0.744 0.000 1.141 179 G CA 1.210 45.568 45.100 -1.238 0.000 0.763 179 G HN 0.950 nan 8.290 nan 0.000 0.554 180 K N -0.155 120.045 120.400 -0.333 0.000 2.442 180 K HA 0.001 4.328 4.320 0.011 0.000 0.198 180 K C 0.771 177.309 176.600 -0.104 0.000 1.042 180 K CA 1.460 57.651 56.287 -0.160 0.000 0.958 180 K CB 0.118 32.557 32.500 -0.100 0.000 0.766 180 K HN 0.100 nan 8.250 nan 0.000 0.474 181 D N 0.020 120.348 120.400 -0.119 0.000 2.398 181 D HA 0.109 4.756 4.640 0.011 0.000 0.210 181 D C -0.202 176.161 176.300 0.105 0.000 1.094 181 D CA -0.167 53.831 54.000 -0.004 0.000 0.839 181 D CB 0.087 40.890 40.800 0.005 0.000 0.963 181 D HN -0.003 nan 8.370 nan 0.000 0.506 182 F N 1.997 121.902 119.950 -0.074 0.000 2.589 182 F HA 0.032 4.565 4.527 0.011 0.000 0.352 182 F C 1.494 177.212 175.800 -0.136 0.000 1.168 182 F CA -1.338 56.534 58.000 -0.212 0.000 1.353 182 F CB -0.266 38.624 39.000 -0.183 0.000 1.116 182 F HN -0.115 nan 8.300 nan 0.000 0.608 183 L N 0.029 121.238 121.223 -0.023 0.000 2.529 183 L HA 0.047 4.394 4.340 0.011 0.000 0.287 183 L C 0.971 177.938 176.870 0.161 0.000 1.241 183 L CA -0.664 54.213 54.840 0.063 0.000 0.857 183 L CB 0.148 42.256 42.059 0.083 0.000 1.113 183 L HN 0.437 nan 8.230 nan 0.000 0.504 184 D N 2.135 122.639 120.400 0.173 0.000 2.157 184 D HA -0.154 4.493 4.640 0.011 0.000 0.191 184 D C -0.517 175.905 176.300 0.204 0.000 1.004 184 D CA 2.257 56.366 54.000 0.181 0.000 0.854 184 D CB -1.304 39.610 40.800 0.190 0.000 0.936 184 D HN 0.666 nan 8.370 nan 0.000 0.446 185 P HA -0.006 nan 4.420 nan 0.000 0.230 185 P C 0.613 178.140 177.300 0.378 0.000 1.158 185 P CA 1.110 64.368 63.100 0.262 0.000 0.769 185 P CB 0.066 31.918 31.700 0.253 0.000 0.807 186 A N -0.491 122.569 122.820 0.401 0.000 2.218 186 A HA -0.011 4.316 4.320 0.011 0.000 0.209 186 A C 2.041 179.871 177.584 0.410 0.000 1.168 186 A CA 0.580 52.954 52.037 0.561 0.000 0.804 186 A CB -0.538 18.813 19.000 0.585 0.000 0.834 186 A HN 0.013 nan 8.150 nan 0.000 0.482 187 Q N -0.034 119.920 119.800 0.257 0.000 2.451 187 Q HA 0.017 4.364 4.340 0.011 0.000 0.206 187 Q C -0.615 175.412 176.000 0.045 0.000 0.947 187 Q CA 0.581 56.477 55.803 0.154 0.000 0.937 187 Q CB 0.297 29.107 28.738 0.120 0.000 1.025 187 Q HN 0.637 nan 8.270 nan 0.000 0.511 188 D N -0.487 119.930 120.400 0.028 0.000 2.336 188 D HA 0.172 4.819 4.640 0.011 0.000 0.248 188 D C 0.254 176.501 176.300 -0.088 0.000 1.326 188 D CA -0.224 53.753 54.000 -0.038 0.000 0.973 188 D CB 0.552 41.360 40.800 0.013 0.000 1.255 188 D HN -0.176 nan 8.370 nan 0.000 0.558 189 R N 1.673 122.003 120.500 -0.283 0.000 2.237 189 R HA 0.022 4.368 4.340 0.011 0.000 0.219 189 R C 1.361 177.604 176.300 -0.096 0.000 1.080 189 R CA 0.828 56.653 56.100 -0.458 0.000 0.995 189 R CB 0.436 30.303 30.300 -0.722 0.000 0.875 189 R HN 0.271 nan 8.270 nan 0.000 0.462 190 K N 0.173 120.536 120.400 -0.063 0.000 2.365 190 K HA -0.018 4.309 4.320 0.011 0.000 0.197 190 K C 0.119 176.735 176.600 0.027 0.000 1.042 190 K CA 0.287 56.566 56.287 -0.013 0.000 0.987 190 K CB 0.131 32.612 32.500 -0.031 0.000 0.779 190 K HN 0.095 nan 8.250 nan 0.000 0.484 191 D N 0.579 121.014 120.400 0.057 0.000 2.304 191 D HA -0.013 4.634 4.640 0.011 0.000 0.247 191 D C 0.504 176.863 176.300 0.098 0.000 1.089 191 D CA -0.193 53.853 54.000 0.076 0.000 0.910 191 D CB 1.089 41.943 40.800 0.089 0.000 1.199 191 D HN -0.117 nan 8.370 nan 0.000 0.426 192 D N 2.056 122.502 120.400 0.077 0.000 2.221 192 D HA -0.162 4.485 4.640 0.011 0.000 0.204 192 D C 1.763 178.161 176.300 0.164 0.000 0.982 192 D CA 0.974 55.012 54.000 0.064 0.000 0.857 192 D CB -0.232 40.651 40.800 0.139 0.000 0.934 192 D HN 0.455 nan 8.370 nan 0.000 0.475 193 A N -0.051 122.886 122.820 0.196 0.000 1.933 193 A HA -0.234 4.092 4.320 0.011 0.000 0.218 193 A C 2.158 179.879 177.584 0.229 0.000 1.175 193 A CA 1.200 53.367 52.037 0.216 0.000 0.628 193 A CB -0.923 18.174 19.000 0.160 0.000 0.814 193 A HN 0.344 nan 8.150 nan 0.000 0.444 194 Y N 0.625 120.984 120.300 0.098 0.000 2.200 194 Y HA -0.125 4.432 4.550 0.011 0.000 0.290 194 Y C 2.203 178.128 175.900 0.041 0.000 1.137 194 Y CA 2.034 60.191 58.100 0.095 0.000 1.163 194 Y CB -0.241 38.270 38.460 0.086 0.000 0.988 194 Y HN 0.272 nan 8.280 nan 0.000 0.518 195 K N -1.000 119.350 120.400 -0.084 0.000 2.063 195 K HA -0.234 4.092 4.320 0.011 0.000 0.208 195 K C 1.882 178.268 176.600 -0.356 0.000 1.048 195 K CA 2.108 58.207 56.287 -0.314 0.000 0.928 195 K CB -0.539 31.723 32.500 -0.396 0.000 0.713 195 K HN 0.423 nan 8.250 nan 0.000 0.442 196 W N 0.723 122.012 121.300 -0.018 0.000 2.418 196 W HA -0.085 4.581 4.660 0.011 0.000 0.292 196 W C 1.979 178.551 176.519 0.088 0.000 1.213 196 W CA -0.233 57.139 57.345 0.044 0.000 1.283 196 W CB -0.246 29.234 29.460 0.033 0.000 1.119 196 W HN 0.063 nan 8.180 nan 0.000 0.542 197 L N 0.498 121.855 121.223 0.222 0.000 1.989 197 L HA -0.197 4.150 4.340 0.011 0.000 0.211 197 L C 2.277 179.053 176.870 -0.158 0.000 1.071 197 L CA 1.851 56.754 54.840 0.106 0.000 0.749 197 L CB -1.398 40.686 42.059 0.042 0.000 0.890 197 L HN 0.081 nan 8.230 nan 0.000 0.431 198 L N -0.845 120.165 121.223 -0.355 0.000 2.017 198 L HA -0.237 4.110 4.340 0.011 0.000 0.208 198 L C 2.595 179.351 176.870 -0.190 0.000 1.073 198 L CA 2.310 56.912 54.840 -0.396 0.000 0.745 198 L CB -0.950 40.745 42.059 -0.607 0.000 0.894 198 L HN 0.614 nan 8.230 nan 0.000 0.432 199 H N -0.414 118.558 119.070 -0.162 0.000 2.319 199 H HA -0.174 4.389 4.556 0.011 0.000 0.299 199 H C 2.139 177.491 175.328 0.040 0.000 1.092 199 H CA 2.339 58.358 56.048 -0.047 0.000 1.302 199 H CB -0.150 29.615 29.762 0.004 0.000 1.373 199 H HN 0.414 nan 8.280 nan 0.000 0.497 200 N N -0.553 118.202 118.700 0.093 0.000 2.069 200 N HA -0.160 4.586 4.740 0.011 0.000 0.191 200 N C 2.056 177.513 175.510 -0.088 0.000 1.031 200 N CA 2.218 55.313 53.050 0.076 0.000 0.852 200 N CB -0.541 38.118 38.487 0.287 0.000 1.018 200 N HN 0.676 nan 8.380 nan 0.000 0.423 201 T N -0.786 113.574 114.554 -0.322 0.000 2.833 201 T HA -0.068 4.289 4.350 0.011 0.000 0.269 201 T C 1.688 176.218 174.700 -0.283 0.000 1.054 201 T CA 1.036 62.789 62.100 -0.578 0.000 1.135 201 T CB -0.144 68.376 68.868 -0.581 0.000 0.869 201 T HN 0.165 nan 8.240 nan 0.000 0.466 202 K N 0.525 120.806 120.400 -0.198 0.000 2.283 202 K HA 0.098 4.425 4.320 0.011 0.000 0.202 202 K C 2.537 179.112 176.600 -0.042 0.000 1.048 202 K CA 0.621 56.834 56.287 -0.122 0.000 0.948 202 K CB -0.018 32.402 32.500 -0.133 0.000 0.742 202 K HN 0.383 nan 8.250 nan 0.000 0.458 203 R N -0.645 119.848 120.500 -0.012 0.000 2.280 203 R HA 0.043 4.390 4.340 0.011 0.000 0.195 203 R C 1.468 177.968 176.300 0.333 0.000 0.935 203 R CA 0.287 56.453 56.100 0.111 0.000 1.033 203 R CB 0.074 30.370 30.300 -0.007 0.000 0.964 203 R HN 0.331 nan 8.270 nan 0.000 0.489 204 Y N 2.187 122.522 120.300 0.059 0.000 2.256 204 Y HA -0.264 4.293 4.550 0.011 0.000 0.288 204 Y C 2.363 178.319 175.900 0.093 0.000 1.155 204 Y CA 1.031 59.197 58.100 0.109 0.000 1.203 204 Y CB -0.028 38.466 38.460 0.057 0.000 0.980 204 Y HN 0.101 nan 8.280 nan 0.000 0.530 205 K N 0.677 121.198 120.400 0.202 0.000 2.360 205 K HA -0.179 4.148 4.320 0.011 0.000 0.201 205 K C 0.988 177.629 176.600 0.069 0.000 1.046 205 K CA 1.729 58.074 56.287 0.096 0.000 0.945 205 K CB -0.254 32.278 32.500 0.053 0.000 0.750 205 K HN 0.413 nan 8.250 nan 0.000 0.464 206 E N 0.934 121.210 120.200 0.126 0.000 2.435 206 E HA 0.070 4.427 4.350 0.011 0.000 0.195 206 E C 0.172 176.687 176.600 -0.142 0.000 1.029 206 E CA -0.036 56.389 56.400 0.042 0.000 0.865 206 E CB 0.287 30.083 29.700 0.161 0.000 0.833 206 E HN 0.431 nan 8.360 nan 0.000 0.510 207 A N 1.395 124.166 122.820 -0.082 0.000 2.425 207 A HA 0.015 4.342 4.320 0.011 0.000 0.249 207 A C 0.737 178.128 177.584 -0.321 0.000 1.084 207 A CA -0.149 51.718 52.037 -0.283 0.000 0.781 207 A CB 0.385 19.336 19.000 -0.082 0.000 1.019 207 A HN 0.107 nan 8.150 nan 0.000 0.490 208 E N 0.950 120.826 120.200 -0.541 0.000 2.358 208 E HA 0.137 4.494 4.350 0.011 0.000 0.195 208 E C 0.841 177.149 176.600 -0.488 0.000 1.010 208 E CA 0.777 56.868 56.400 -0.515 0.000 0.856 208 E CB 0.202 29.570 29.700 -0.553 0.000 0.795 208 E HN 0.822 nan 8.360 nan 0.000 0.504 209 G N 0.413 108.860 108.800 -0.589 0.000 2.632 209 G HA2 0.492 4.459 3.960 0.011 0.000 0.292 209 G HA3 0.492 4.459 3.960 0.011 0.000 0.292 209 G C -1.504 173.451 174.900 0.092 0.000 1.465 209 G CA -0.838 44.255 45.100 -0.011 0.000 0.824 209 G HN -0.020 nan 8.290 nan 0.000 0.509 210 I N 0.923 121.595 120.570 0.169 0.000 2.410 210 I HA 0.329 4.505 4.170 0.011 0.000 0.286 210 I C -0.899 175.314 176.117 0.161 0.000 1.009 210 I CA -0.695 60.659 61.300 0.090 0.000 1.111 210 I CB 1.839 39.797 38.000 -0.070 0.000 1.262 210 I HN 0.109 nan 8.210 nan 0.000 0.443 211 L N 7.327 128.618 121.223 0.114 0.000 2.275 211 L HA 0.488 4.835 4.340 0.011 0.000 0.288 211 L C -0.143 176.587 176.870 -0.233 0.000 1.046 211 L CA -0.323 54.532 54.840 0.025 0.000 0.805 211 L CB 1.523 43.583 42.059 0.000 0.000 1.193 211 L HN 0.327 nan 8.230 nan 0.000 0.426 212 V N 3.780 123.600 119.914 -0.156 0.000 2.555 212 V HA 0.452 4.579 4.120 0.011 0.000 0.302 212 V C -0.116 175.898 176.094 -0.134 0.000 1.038 212 V CA -0.672 61.514 62.300 -0.190 0.000 0.887 212 V CB 1.937 33.709 31.823 -0.085 0.000 0.991 212 V HN 0.801 nan 8.190 nan 0.000 0.434 213 N N 4.426 123.026 118.700 -0.166 0.000 3.050 213 N HA 0.284 5.030 4.740 0.011 0.000 0.289 213 N C -0.342 175.400 175.510 0.386 0.000 1.209 213 N CA 0.537 53.658 53.050 0.118 0.000 1.154 213 N CB -0.169 38.441 38.487 0.205 0.000 1.444 213 N HN 0.885 nan 8.380 nan 0.000 0.529 214 T N 0.230 114.979 114.554 0.327 0.000 2.671 214 T HA 0.690 5.047 4.350 0.011 0.000 0.300 214 T C -1.789 173.147 174.700 0.394 0.000 1.238 214 T CA -0.599 61.738 62.100 0.395 0.000 1.020 214 T CB 0.320 69.341 68.868 0.254 0.000 1.503 214 T HN 0.151 nan 8.240 nan 0.000 0.497 215 F N -0.359 119.704 119.950 0.189 0.000 2.645 215 F HA 0.671 5.205 4.527 0.011 0.000 0.310 215 F C 0.368 176.269 175.800 0.168 0.000 1.102 215 F CA -1.303 56.801 58.000 0.174 0.000 0.952 215 F CB 0.477 39.572 39.000 0.159 0.000 1.326 215 F HN 0.558 nan 8.300 nan 0.000 0.456 216 F N 1.620 121.729 119.950 0.265 0.000 2.065 216 F HA -0.130 4.404 4.527 0.012 0.000 0.298 216 F C 2.003 177.837 175.800 0.058 0.000 1.112 216 F CA 2.537 60.611 58.000 0.123 0.000 1.212 216 F CB -0.198 38.882 39.000 0.132 0.000 0.975 216 F HN 0.700 nan 8.300 nan 0.000 0.476 217 E N -0.062 120.225 120.200 0.145 0.000 2.265 217 E HA -0.159 4.198 4.350 0.011 0.000 0.196 217 E C 1.897 178.341 176.600 -0.260 0.000 0.996 217 E CA 0.933 57.312 56.400 -0.035 0.000 0.832 217 E CB -0.417 29.451 29.700 0.280 0.000 0.756 217 E HN 0.413 nan 8.360 nan 0.000 0.491 218 L N 0.531 121.407 121.223 -0.579 0.000 2.095 218 L HA 0.024 4.371 4.340 0.011 0.000 0.204 218 L C 0.221 176.901 176.870 -0.316 0.000 1.080 218 L CA 1.613 56.105 54.840 -0.579 0.000 0.759 218 L CB 0.323 41.745 42.059 -1.062 0.000 0.914 218 L HN -0.057 nan 8.230 nan 0.000 0.439 219 E N -0.650 119.358 120.200 -0.321 0.000 3.935 219 E HA 0.160 4.517 4.350 0.011 0.000 0.226 219 E C -1.988 174.431 176.600 -0.301 0.000 1.220 219 E CA -1.014 55.242 56.400 -0.240 0.000 1.226 219 E CB 0.725 30.324 29.700 -0.168 0.000 1.237 219 E HN 0.236 nan 8.360 nan 0.000 0.417 220 P HA -0.135 nan 4.420 nan 0.000 0.217 220 P C 0.834 177.943 177.300 -0.318 0.000 1.151 220 P CA 1.041 63.691 63.100 -0.750 0.000 0.828 220 P CB 0.389 31.512 31.700 -0.961 0.000 0.788 221 N N 0.286 118.863 118.700 -0.205 0.000 2.216 221 N HA -0.065 4.681 4.740 0.011 0.000 0.183 221 N C 1.910 177.372 175.510 -0.080 0.000 1.017 221 N CA 1.425 54.414 53.050 -0.102 0.000 0.861 221 N CB -0.793 37.641 38.487 -0.089 0.000 0.986 221 N HN 0.109 nan 8.380 nan 0.000 0.428 222 A N 1.238 123.995 122.820 -0.104 0.000 1.929 222 A HA 0.023 4.350 4.320 0.011 0.000 0.216 222 A C 2.307 179.847 177.584 -0.072 0.000 1.176 222 A CA 0.651 52.632 52.037 -0.094 0.000 0.628 222 A CB -0.503 18.427 19.000 -0.118 0.000 0.816 222 A HN 0.151 nan 8.150 nan 0.000 0.444 223 I N -0.529 120.009 120.570 -0.053 0.000 2.252 223 I HA -0.246 3.931 4.170 0.011 0.000 0.245 223 I C 2.444 178.585 176.117 0.040 0.000 1.102 223 I CA 1.374 62.678 61.300 0.008 0.000 1.385 223 I CB -0.223 37.832 38.000 0.091 0.000 1.064 223 I HN 0.269 nan 8.210 nan 0.000 0.414 224 K N 0.830 121.275 120.400 0.075 0.000 2.063 224 K HA -0.170 4.156 4.320 0.011 0.000 0.208 224 K C 2.257 178.863 176.600 0.011 0.000 1.048 224 K CA 1.587 57.921 56.287 0.078 0.000 0.928 224 K CB -0.259 32.309 32.500 0.112 0.000 0.713 224 K HN 0.317 nan 8.250 nan 0.000 0.442 225 A N 1.289 124.099 122.820 -0.016 0.000 1.898 225 A HA -0.118 4.209 4.320 0.011 0.000 0.216 225 A C 2.094 179.648 177.584 -0.050 0.000 1.181 225 A CA 1.179 53.194 52.037 -0.038 0.000 0.620 225 A CB -0.589 18.379 19.000 -0.053 0.000 0.819 225 A HN 0.167 nan 8.150 nan 0.000 0.442 226 L N -0.787 120.400 121.223 -0.060 0.000 2.131 226 L HA -0.215 4.132 4.340 0.011 0.000 0.210 226 L C 2.601 179.422 176.870 -0.083 0.000 1.092 226 L CA 1.260 56.053 54.840 -0.079 0.000 0.759 226 L CB -0.348 41.652 42.059 -0.098 0.000 0.903 226 L HN 0.496 nan 8.230 nan 0.000 0.435 227 Q N -0.406 119.353 119.800 -0.068 0.000 2.425 227 Q HA 0.014 4.361 4.340 0.011 0.000 0.204 227 Q C 0.053 176.013 176.000 -0.067 0.000 0.933 227 Q CA 0.061 55.814 55.803 -0.083 0.000 0.939 227 Q CB 0.280 28.977 28.738 -0.068 0.000 1.044 227 Q HN 0.509 nan 8.270 nan 0.000 0.513 228 E N 2.098 122.268 120.200 -0.049 0.000 2.360 228 E HA 0.088 4.445 4.350 0.011 0.000 0.269 228 E C -2.366 174.207 176.600 -0.045 0.000 1.022 228 E CA -1.948 54.428 56.400 -0.040 0.000 0.887 228 E CB 0.445 30.126 29.700 -0.031 0.000 0.990 228 E HN -0.019 nan 8.360 nan 0.000 0.426 229 P HA 0.032 nan 4.420 nan 0.000 0.265 229 P C -0.441 176.840 177.300 -0.031 0.000 1.187 229 P CA 0.200 63.278 63.100 -0.036 0.000 0.766 229 P CB 0.748 32.431 31.700 -0.028 0.000 0.820 230 G N 1.368 110.150 108.800 -0.030 0.000 2.660 230 G HA2 0.443 4.410 3.960 0.011 0.000 0.290 230 G HA3 0.443 4.410 3.960 0.011 0.000 0.290 230 G C -1.661 173.227 174.900 -0.020 0.000 1.432 230 G CA -0.786 44.300 45.100 -0.024 0.000 0.807 230 G HN 0.536 nan 8.290 nan 0.000 0.485 231 L N 1.199 122.413 121.223 -0.015 0.000 2.534 231 L HA 0.280 4.626 4.340 0.011 0.000 0.271 231 L C 0.422 177.285 176.870 -0.013 0.000 1.178 231 L CA 0.582 55.414 54.840 -0.013 0.000 0.907 231 L CB -0.257 41.795 42.059 -0.011 0.000 1.164 231 L HN 0.680 nan 8.230 nan 0.000 0.482 232 D N 2.167 122.560 120.400 -0.011 0.000 2.882 232 D HA -0.263 4.384 4.640 0.011 0.000 0.229 232 D C 0.081 176.378 176.300 -0.006 0.000 1.167 232 D CA 1.077 55.073 54.000 -0.007 0.000 0.759 232 D CB -0.569 40.229 40.800 -0.004 0.000 1.088 232 D HN 0.658 nan 8.370 nan 0.000 0.425 233 K N 0.975 121.365 120.400 -0.016 0.000 2.234 233 K HA 0.427 4.754 4.320 0.011 0.000 0.277 233 K C -2.464 174.115 176.600 -0.034 0.000 1.038 233 K CA -1.431 54.843 56.287 -0.021 0.000 0.888 233 K CB 1.343 33.823 32.500 -0.032 0.000 1.091 233 K HN -0.238 nan 8.250 nan 0.000 0.467 234 P HA 0.176 nan 4.420 nan 0.000 0.272 234 P C -2.632 174.612 177.300 -0.093 0.000 1.240 234 P CA -1.211 61.855 63.100 -0.056 0.000 0.791 234 P CB -0.023 31.644 31.700 -0.055 0.000 0.978 235 P HA 0.048 nan 4.420 nan 0.000 0.268 235 P C -0.865 176.225 177.300 -0.350 0.000 1.204 235 P CA 0.378 63.322 63.100 -0.261 0.000 0.768 235 P CB 0.286 31.845 31.700 -0.235 0.000 0.842 236 V N 4.648 124.287 119.914 -0.460 0.000 2.487 236 V HA 0.320 4.447 4.120 0.011 0.000 0.298 236 V C -0.805 175.032 176.094 -0.429 0.000 1.028 236 V CA -0.410 61.702 62.300 -0.315 0.000 0.860 236 V CB 1.094 32.803 31.823 -0.190 0.000 0.991 236 V HN 0.371 nan 8.190 nan 0.000 0.427 237 Y N 5.370 125.658 120.300 -0.019 0.000 2.376 237 Y HA 0.453 5.010 4.550 0.011 0.000 0.326 237 Y C -2.486 173.419 175.900 0.007 0.000 0.970 237 Y CA -2.898 55.202 58.100 -0.001 0.000 1.248 237 Y CB 1.841 40.300 38.460 -0.002 0.000 1.117 237 Y HN 0.469 nan 8.280 nan 0.000 0.476 238 P HA 0.063 nan 4.420 nan 0.000 0.276 238 P C 0.429 177.845 177.300 0.194 0.000 1.253 238 P CA 0.026 63.219 63.100 0.155 0.000 0.766 238 P CB 0.981 32.786 31.700 0.175 0.000 0.845 239 V N 1.002 121.028 119.914 0.187 0.000 3.346 239 V HA 0.477 4.604 4.120 0.011 0.000 0.309 239 V C 0.677 176.918 176.094 0.246 0.000 1.457 239 V CA 0.192 62.621 62.300 0.214 0.000 1.069 239 V CB 0.131 32.096 31.823 0.237 0.000 0.944 239 V HN 0.446 nan 8.190 nan 0.000 0.449 240 G N 1.622 110.587 108.800 0.275 0.000 2.537 240 G HA2 0.615 4.582 3.960 0.011 0.000 0.297 240 G HA3 0.615 4.582 3.960 0.011 0.000 0.297 240 G C -2.877 172.168 174.900 0.243 0.000 1.310 240 G CA -1.651 43.633 45.100 0.306 0.000 1.027 240 G HN 0.315 nan 8.290 nan 0.000 0.505 241 P HA 0.273 nan 4.420 nan 0.000 0.292 241 P C -0.569 176.828 177.300 0.163 0.000 1.326 241 P CA -0.178 63.050 63.100 0.212 0.000 0.787 241 P CB 0.975 32.771 31.700 0.161 0.000 0.903 242 L N 5.302 126.665 121.223 0.233 0.000 2.282 242 L HA 0.438 4.784 4.340 0.011 0.000 0.287 242 L C 0.736 177.727 176.870 0.201 0.000 1.075 242 L CA -0.650 54.333 54.840 0.238 0.000 0.839 242 L CB 0.840 43.110 42.059 0.352 0.000 1.219 242 L HN 0.238 nan 8.230 nan 0.000 0.434 243 V N -0.034 119.963 119.914 0.139 0.000 3.159 243 V HA 0.525 4.652 4.120 0.011 0.000 0.308 243 V C -0.483 175.663 176.094 0.088 0.000 1.190 243 V CA -1.040 61.325 62.300 0.109 0.000 1.037 243 V CB 2.128 33.994 31.823 0.071 0.000 1.060 243 V HN 0.602 nan 8.190 nan 0.000 0.437 244 N N 1.739 120.485 118.700 0.078 0.000 2.420 244 N HA 0.255 5.002 4.740 0.011 0.000 0.262 244 N C 0.804 176.332 175.510 0.030 0.000 1.144 244 N CA -0.115 52.969 53.050 0.057 0.000 0.952 244 N CB 0.899 39.423 38.487 0.062 0.000 1.081 244 N HN 0.908 nan 8.380 nan 0.000 0.480 245 I N 0.591 121.174 120.570 0.021 0.000 3.564 245 I HA 0.283 4.460 4.170 0.011 0.000 0.294 245 I C 1.086 177.193 176.117 -0.016 0.000 1.289 245 I CA 0.119 61.419 61.300 0.001 0.000 1.325 245 I CB -0.388 37.611 38.000 -0.002 0.000 1.039 245 I HN 0.541 nan 8.210 nan 0.000 0.474 246 G N 2.011 110.804 108.800 -0.011 0.000 2.149 246 G HA2 -0.219 3.748 3.960 0.011 0.000 0.235 246 G HA3 -0.219 3.748 3.960 0.011 0.000 0.235 246 G C 0.593 175.477 174.900 -0.025 0.000 1.018 246 G CA 0.044 45.129 45.100 -0.025 0.000 0.728 246 G HN 0.364 nan 8.290 nan 0.000 0.508 247 K N -0.396 119.994 120.400 -0.017 0.000 2.374 247 K HA 0.137 4.464 4.320 0.011 0.000 0.196 247 K C 1.050 177.643 176.600 -0.012 0.000 1.023 247 K CA 0.182 56.456 56.287 -0.021 0.000 1.103 247 K CB 0.275 32.762 32.500 -0.022 0.000 0.848 247 K HN 0.514 nan 8.250 nan 0.000 0.528 248 Q N 1.001 120.800 119.800 -0.002 0.000 2.299 248 Q HA 0.141 4.488 4.340 0.011 0.000 0.246 248 Q C 0.109 176.113 176.000 0.006 0.000 0.935 248 Q CA 0.054 55.861 55.803 0.006 0.000 0.887 248 Q CB 0.554 29.304 28.738 0.020 0.000 1.223 248 Q HN 0.263 nan 8.270 nan 0.000 0.439 249 E N 0.915 121.118 120.200 0.006 0.000 2.344 249 E HA 0.439 4.796 4.350 0.011 0.000 0.270 249 E C -0.063 176.547 176.600 0.018 0.000 1.021 249 E CA 0.222 56.626 56.400 0.008 0.000 0.887 249 E CB 0.522 nan 29.700 nan 0.000 0.997 249 E HN 0.680 nan 8.360 nan 0.000 0.429 257 E N 1.005 121.220 120.200 0.025 0.000 2.051 257 E HA -0.193 4.164 4.350 0.011 0.000 0.192 257 E C 2.262 178.766 176.600 -0.161 0.000 0.991 257 E CA 1.967 58.397 56.400 0.051 0.000 0.799 257 E CB -0.288 29.526 29.700 0.191 0.000 0.748 257 E HN 0.763 nan 8.360 nan 0.000 0.449 258 C N 0.056 119.099 119.300 -0.428 0.000 2.422 258 C HA -0.007 4.460 4.460 0.011 0.000 0.279 258 C C 2.501 177.243 174.990 -0.413 0.000 1.305 258 C CA 0.180 58.599 59.018 -0.998 0.000 1.757 258 C CB -1.219 25.968 27.740 -0.921 0.000 1.962 258 C HN 0.386 nan 8.230 nan 0.000 0.499 259 L N 0.802 121.903 121.223 -0.205 0.000 2.109 259 L HA -0.046 4.300 4.340 0.011 0.000 0.207 259 L C 2.977 179.809 176.870 -0.063 0.000 1.086 259 L CA 1.561 56.332 54.840 -0.114 0.000 0.760 259 L CB -0.620 41.416 42.059 -0.038 0.000 0.910 259 L HN 0.329 nan 8.230 nan 0.000 0.437 260 K N -0.658 119.724 120.400 -0.030 0.000 2.063 260 K HA -0.253 4.074 4.320 0.011 0.000 0.208 260 K C 1.935 178.547 176.600 0.019 0.000 1.048 260 K CA 1.979 58.272 56.287 0.010 0.000 0.928 260 K CB -0.332 32.193 32.500 0.041 0.000 0.713 260 K HN 0.316 nan 8.250 nan 0.000 0.442 261 W N 1.497 122.686 121.300 -0.185 0.000 2.355 261 W HA -0.195 4.471 4.660 0.009 0.000 0.309 261 W C 1.743 178.147 176.519 -0.191 0.000 1.206 261 W CA 0.829 58.083 57.345 -0.151 0.000 1.284 261 W CB -0.335 29.011 29.460 -0.189 0.000 1.145 261 W HN -0.044 nan 8.180 nan 0.000 0.502 262 L N 1.394 122.517 121.223 -0.167 0.000 2.079 262 L HA -0.250 4.097 4.340 0.011 0.000 0.210 262 L C 1.845 178.410 176.870 -0.507 0.000 1.081 262 L CA 2.278 56.815 54.840 -0.504 0.000 0.752 262 L CB -1.221 40.467 42.059 -0.620 0.000 0.896 262 L HN -0.056 nan 8.230 nan 0.000 0.433 263 D N -0.559 119.712 120.400 -0.216 0.000 2.221 263 D HA -0.154 4.493 4.640 0.011 0.000 0.204 263 D C 1.429 177.668 176.300 -0.103 0.000 0.982 263 D CA 0.894 54.903 54.000 0.014 0.000 0.857 263 D CB -0.214 40.611 40.800 0.042 0.000 0.934 263 D HN 0.418 nan 8.370 nan 0.000 0.475 264 N N 0.745 119.298 118.700 -0.245 0.000 2.322 264 N HA -0.014 4.733 4.740 0.011 0.000 0.194 264 N C 0.065 175.370 175.510 -0.341 0.000 1.126 264 N CA 0.234 53.128 53.050 -0.260 0.000 0.845 264 N CB 0.512 38.851 38.487 -0.247 0.000 0.976 264 N HN 0.246 nan 8.380 nan 0.000 0.475 265 Q N 0.474 120.031 119.800 -0.405 0.000 2.257 265 Q HA 0.491 4.838 4.340 0.011 0.000 0.262 265 Q C -2.307 173.578 176.000 -0.192 0.000 0.997 265 Q CA -2.080 53.498 55.803 -0.375 0.000 0.873 265 Q CB 0.521 28.925 28.738 -0.557 0.000 1.312 265 Q HN -0.016 nan 8.270 nan 0.000 0.450 266 P HA 0.059 nan 4.420 nan 0.000 0.270 266 P C -0.186 177.087 177.300 -0.045 0.000 1.223 266 P CA -0.281 62.775 63.100 -0.072 0.000 0.785 266 P CB 0.455 32.123 31.700 -0.054 0.000 0.923 267 L N 1.611 122.820 121.223 -0.023 0.000 2.578 267 L HA 0.035 4.382 4.340 0.011 0.000 0.279 267 L C 1.653 178.525 176.870 0.004 0.000 1.227 267 L CA 1.134 55.972 54.840 -0.004 0.000 0.900 267 L CB -0.984 41.071 42.059 -0.007 0.000 1.144 267 L HN 0.817 nan 8.230 nan 0.000 0.496 268 G N 1.851 110.662 108.800 0.018 0.000 2.179 268 G HA2 -0.342 3.625 3.960 0.011 0.000 0.257 268 G HA3 -0.342 3.625 3.960 0.011 0.000 0.257 268 G C 0.851 175.771 174.900 0.033 0.000 1.010 268 G CA 0.688 45.805 45.100 0.028 0.000 0.736 268 G HN 0.813 nan 8.290 nan 0.000 0.513 269 S N -2.201 113.512 115.700 0.020 0.000 2.502 269 S HA 0.522 4.999 4.470 0.011 0.000 0.215 269 S C 0.679 175.316 174.600 0.063 0.000 1.009 269 S CA 0.604 58.821 58.200 0.027 0.000 0.908 269 S CB 0.896 64.090 63.200 -0.011 0.000 0.801 269 S HN 0.743 nan 8.310 nan 0.000 0.505 270 V N 2.752 122.709 119.914 0.071 0.000 2.435 270 V HA 0.508 4.635 4.120 0.011 0.000 0.290 270 V C -0.464 175.744 176.094 0.190 0.000 1.030 270 V CA -0.888 61.501 62.300 0.148 0.000 0.881 270 V CB 1.452 33.357 31.823 0.137 0.000 0.983 270 V HN 0.491 nan 8.190 nan 0.000 0.445 271 L N 6.060 127.435 121.223 0.253 0.000 2.278 271 L HA 0.411 4.757 4.340 0.011 0.000 0.287 271 L C -0.633 176.425 176.870 0.312 0.000 1.072 271 L CA 0.007 54.997 54.840 0.251 0.000 0.819 271 L CB 0.368 42.559 42.059 0.219 0.000 1.176 271 L HN 0.648 nan 8.230 nan 0.000 0.435 272 Y N 5.165 125.534 120.300 0.115 0.000 2.319 272 Y HA 0.530 5.086 4.550 0.011 0.000 0.328 272 Y C -0.748 175.223 175.900 0.118 0.000 1.133 272 Y CA -0.515 57.614 58.100 0.047 0.000 1.265 272 Y CB 0.997 39.338 38.460 -0.198 0.000 1.218 272 Y HN 0.365 nan 8.280 nan 0.000 0.508 273 V N 5.751 125.421 119.914 -0.407 0.000 2.483 273 V HA 0.565 4.692 4.120 0.011 0.000 0.297 273 V C -0.720 174.951 176.094 -0.706 0.000 1.027 273 V CA -0.581 61.421 62.300 -0.497 0.000 0.855 273 V CB 1.313 32.863 31.823 -0.455 0.000 0.995 273 V HN 0.777 nan 8.190 nan 0.000 0.424 274 S N 3.742 118.967 115.700 -0.792 0.000 2.535 274 S HA 0.679 5.156 4.470 0.011 0.000 0.272 274 S C -1.194 172.978 174.600 -0.712 0.000 1.149 274 S CA -0.383 57.453 58.200 -0.606 0.000 0.888 274 S CB 1.153 64.033 63.200 -0.533 0.000 1.110 274 S HN 0.431 nan 8.310 nan 0.000 0.463 275 F N 3.402 123.273 119.950 -0.131 0.000 2.963 275 F HA 0.557 5.090 4.527 0.010 0.000 0.321 275 F C 1.395 176.828 175.800 -0.611 0.000 1.234 275 F CA 0.397 58.237 58.000 -0.265 0.000 1.296 275 F CB 0.565 39.508 39.000 -0.095 0.000 0.981 275 F HN 1.051 nan 8.300 nan 0.000 0.507 276 G N 1.038 109.510 108.800 -0.547 0.000 2.698 276 G HA2 -0.302 3.665 3.960 0.011 0.000 0.233 276 G HA3 -0.302 3.665 3.960 0.011 0.000 0.233 276 G C 0.981 175.857 174.900 -0.040 0.000 1.352 276 G CA -0.002 44.862 45.100 -0.393 0.000 0.879 276 G HN 0.532 nan 8.290 nan 0.000 0.567 277 S N -1.335 114.439 115.700 0.123 0.000 2.461 277 S HA 0.324 4.801 4.470 0.011 0.000 0.228 277 S C 1.972 176.677 174.600 0.174 0.000 1.005 277 S CA 1.435 59.785 58.200 0.251 0.000 0.942 277 S CB 0.362 63.722 63.200 0.266 0.000 0.776 277 S HN 2.157 nan 8.310 nan 0.000 0.514 278 G N 0.211 109.133 108.800 0.203 0.000 3.274 278 G HA2 0.527 4.494 3.960 0.011 0.000 0.250 278 G HA3 0.527 4.494 3.960 0.011 0.000 0.250 278 G C 0.336 175.314 174.900 0.131 0.000 1.024 278 G CA 0.036 45.218 45.100 0.138 0.000 0.840 278 G HN 0.657 nan 8.290 nan 0.000 0.522 279 G N 0.144 109.112 108.800 0.281 0.000 2.377 279 G HA2 0.536 4.503 3.960 0.011 0.000 0.299 279 G HA3 0.536 4.503 3.960 0.011 0.000 0.299 279 G C -0.554 174.435 174.900 0.149 0.000 1.150 279 G CA -0.078 45.226 45.100 0.340 0.000 0.847 279 G HN 0.139 nan 8.290 nan 0.000 0.501 280 T N 0.516 115.100 114.554 0.050 0.000 2.864 280 T HA 0.590 4.947 4.350 0.011 0.000 0.299 280 T C -0.288 174.326 174.700 -0.144 0.000 1.166 280 T CA -0.627 61.433 62.100 -0.067 0.000 1.007 280 T CB 1.580 70.416 68.868 -0.053 0.000 1.219 280 T HN 0.369 nan 8.240 nan 0.000 0.506 281 L N 1.444 122.539 121.223 -0.213 0.000 2.332 281 L HA 0.639 4.986 4.340 0.011 0.000 0.269 281 L C 1.161 177.968 176.870 -0.105 0.000 1.016 281 L CA -1.217 53.511 54.840 -0.187 0.000 0.809 281 L CB 1.606 43.500 42.059 -0.275 0.000 1.280 281 L HN 0.915 nan 8.230 nan 0.000 0.447 282 T N -3.504 111.020 114.554 -0.051 0.000 2.748 282 T HA 0.029 4.386 4.350 0.011 0.000 0.304 282 T C 1.238 175.912 174.700 -0.042 0.000 1.041 282 T CA -0.681 61.398 62.100 -0.036 0.000 1.033 282 T CB 0.753 69.620 68.868 -0.002 0.000 0.995 282 T HN 0.639 nan 8.240 nan 0.000 0.536 283 C N 0.771 120.056 119.300 -0.025 0.000 2.398 283 C HA -0.072 4.394 4.460 0.011 0.000 0.276 283 C C 2.923 177.926 174.990 0.022 0.000 1.222 283 C CA 0.987 60.010 59.018 0.007 0.000 1.746 283 C CB -1.385 26.386 27.740 0.052 0.000 2.039 283 C HN 0.994 nan 8.230 nan 0.000 0.470 284 E N -0.182 120.031 120.200 0.022 0.000 2.110 284 E HA -0.256 4.100 4.350 0.011 0.000 0.193 284 E C 2.162 178.778 176.600 0.026 0.000 0.988 284 E CA 1.232 57.647 56.400 0.026 0.000 0.804 284 E CB -0.250 29.465 29.700 0.025 0.000 0.745 284 E HN 0.564 nan 8.360 nan 0.000 0.458 285 Q N 1.145 120.961 119.800 0.027 0.000 2.123 285 Q HA -0.085 4.262 4.340 0.011 0.000 0.199 285 Q C 2.069 178.072 176.000 0.005 0.000 0.966 285 Q CA 0.819 56.652 55.803 0.050 0.000 0.845 285 Q CB -0.263 28.528 28.738 0.089 0.000 0.907 285 Q HN 0.308 nan 8.270 nan 0.000 0.439 286 L N 0.292 121.501 121.223 -0.023 0.000 2.013 286 L HA -0.283 4.064 4.340 0.011 0.000 0.212 286 L C 1.987 178.857 176.870 -0.000 0.000 1.073 286 L CA 2.118 56.954 54.840 -0.006 0.000 0.753 286 L CB -0.428 41.631 42.059 0.001 0.000 0.890 286 L HN 0.352 nan 8.230 nan 0.000 0.432 287 N N -0.372 118.329 118.700 0.003 0.000 2.084 287 N HA -0.227 4.520 4.740 0.011 0.000 0.190 287 N C 1.794 177.286 175.510 -0.029 0.000 1.030 287 N CA 1.618 54.662 53.050 -0.010 0.000 0.849 287 N CB -0.017 38.480 38.487 0.016 0.000 1.012 287 N HN 0.317 nan 8.380 nan 0.000 0.423 288 E N 0.063 120.259 120.200 -0.006 0.000 2.106 288 E HA -0.145 4.211 4.350 0.011 0.000 0.192 288 E C 1.936 178.515 176.600 -0.034 0.000 0.984 288 E CA 0.426 56.828 56.400 0.003 0.000 0.806 288 E CB -0.447 29.278 29.700 0.042 0.000 0.750 288 E HN 0.366 nan 8.360 nan 0.000 0.458 289 L N 1.083 122.252 121.223 -0.090 0.000 2.017 289 L HA -0.088 4.259 4.340 0.011 0.000 0.208 289 L C 2.237 178.883 176.870 -0.375 0.000 1.073 289 L CA 2.152 56.836 54.840 -0.260 0.000 0.745 289 L CB -0.866 40.913 42.059 -0.468 0.000 0.894 289 L HN 0.033 nan 8.230 nan 0.000 0.432 290 A N -0.301 122.310 122.820 -0.348 0.000 1.883 290 A HA -0.209 4.118 4.320 0.011 0.000 0.217 290 A C 2.276 179.772 177.584 -0.147 0.000 1.186 290 A CA 2.221 53.994 52.037 -0.439 0.000 0.624 290 A CB -1.068 17.545 19.000 -0.645 0.000 0.822 290 A HN 0.525 nan 8.150 nan 0.000 0.444 291 L N -0.824 120.360 121.223 -0.065 0.000 2.042 291 L HA -0.153 4.194 4.340 0.011 0.000 0.210 291 L C 2.814 179.717 176.870 0.055 0.000 1.076 291 L CA 1.248 56.124 54.840 0.061 0.000 0.749 291 L CB -0.829 41.257 42.059 0.044 0.000 0.893 291 L HN 0.507 nan 8.230 nan 0.000 0.432 292 G N -0.316 108.478 108.800 -0.010 0.000 2.421 292 G HA2 -0.133 3.833 3.960 0.011 0.000 0.217 292 G HA3 -0.133 3.833 3.960 0.011 0.000 0.217 292 G C 1.651 176.529 174.900 -0.038 0.000 1.143 292 G CA 0.243 45.339 45.100 -0.007 0.000 0.784 292 G HN 0.197 nan 8.290 nan 0.000 0.541 293 L N 0.612 121.752 121.223 -0.138 0.000 2.046 293 L HA -0.050 4.297 4.340 0.011 0.000 0.208 293 L C 3.387 180.236 176.870 -0.036 0.000 1.077 293 L CA 1.045 55.734 54.840 -0.251 0.000 0.747 293 L CB -0.351 41.272 42.059 -0.725 0.000 0.896 293 L HN 0.297 nan 8.230 nan 0.000 0.432 294 A N -0.155 122.755 122.820 0.149 0.000 1.902 294 A HA -0.225 4.102 4.320 0.011 0.000 0.217 294 A C 1.917 179.590 177.584 0.147 0.000 1.181 294 A CA 1.926 54.098 52.037 0.225 0.000 0.623 294 A CB -0.523 18.659 19.000 0.304 0.000 0.818 294 A HN 0.351 nan 8.150 nan 0.000 0.443 295 D N 0.144 120.610 120.400 0.110 0.000 2.178 295 D HA -0.131 4.516 4.640 0.011 0.000 0.201 295 D C 2.387 178.733 176.300 0.077 0.000 0.980 295 D CA 1.689 55.738 54.000 0.083 0.000 0.842 295 D CB -0.386 40.452 40.800 0.063 0.000 0.948 295 D HN 0.591 nan 8.370 nan 0.000 0.472 296 S N 0.227 115.971 115.700 0.075 0.000 2.442 296 S HA -0.177 4.299 4.470 0.011 0.000 0.236 296 S C 0.899 175.557 174.600 0.097 0.000 1.007 296 S CA 1.066 59.311 58.200 0.075 0.000 0.965 296 S CB -0.255 62.985 63.200 0.066 0.000 0.773 296 S HN 0.354 nan 8.310 nan 0.000 0.504 297 E N -0.528 119.747 120.200 0.124 0.000 3.370 297 E HA -0.166 4.190 4.350 0.011 0.000 0.291 297 E C -0.685 176.006 176.600 0.151 0.000 0.916 297 E CA 0.847 57.325 56.400 0.130 0.000 0.981 297 E CB -1.226 28.528 29.700 0.090 0.000 1.498 297 E HN 0.615 nan 8.360 nan 0.000 0.452 298 Q N 0.531 120.444 119.800 0.189 0.000 2.260 298 Q HA 0.346 4.693 4.340 0.011 0.000 0.242 298 Q C 0.380 176.570 176.000 0.316 0.000 0.932 298 Q CA -0.080 55.849 55.803 0.210 0.000 0.891 298 Q CB 0.716 29.567 28.738 0.189 0.000 1.222 298 Q HN 0.167 nan 8.270 nan 0.000 0.453 299 R N 1.196 121.845 120.500 0.248 0.000 2.543 299 R HA 0.398 4.744 4.340 0.011 0.000 0.277 299 R C -0.261 176.280 176.300 0.401 0.000 1.074 299 R CA 0.151 56.411 56.100 0.267 0.000 1.076 299 R CB 0.250 30.658 30.300 0.180 0.000 0.993 299 R HN 0.502 nan 8.270 nan 0.000 0.459 300 F N -0.305 119.851 119.950 0.343 0.000 2.654 300 F HA 0.522 5.055 4.527 0.010 0.000 0.308 300 F C -1.710 174.246 175.800 0.261 0.000 1.108 300 F CA -1.379 56.783 58.000 0.270 0.000 0.957 300 F CB 1.340 40.448 39.000 0.180 0.000 1.309 300 F HN 0.297 nan 8.300 nan 0.000 0.446 301 L N 3.381 124.872 121.223 0.446 0.000 2.415 301 L HA 0.443 4.790 4.340 0.011 0.000 0.268 301 L C -2.125 175.017 176.870 0.453 0.000 0.984 301 L CA -0.421 54.611 54.840 0.319 0.000 0.853 301 L CB 1.060 43.307 42.059 0.314 0.000 1.215 301 L HN 0.869 nan 8.230 nan 0.000 0.419 302 W N 6.639 128.085 121.300 0.244 0.000 2.471 302 W HA 0.512 5.181 4.660 0.014 0.000 0.318 302 W C -1.449 175.103 176.519 0.055 0.000 1.034 302 W CA -1.215 56.199 57.345 0.115 0.000 1.224 302 W CB 1.418 31.009 29.460 0.218 0.000 1.335 302 W HN 0.093 nan 8.180 nan 0.000 0.452 303 V N 9.239 129.300 119.914 0.246 0.000 2.389 303 V HA 0.197 4.324 4.120 0.011 0.000 0.264 303 V C 0.375 176.447 176.094 -0.037 0.000 1.049 303 V CA -0.452 61.877 62.300 0.047 0.000 0.932 303 V CB 0.369 32.210 31.823 0.029 0.000 1.011 303 V HN 0.534 nan 8.190 nan 0.000 0.475 304 I N 5.938 126.287 120.570 -0.369 0.000 2.460 304 I HA 0.618 4.795 4.170 0.011 0.000 0.298 304 I C -0.001 175.951 176.117 -0.276 0.000 0.989 304 I CA -0.634 60.346 61.300 -0.534 0.000 1.173 304 I CB 1.259 38.600 38.000 -1.098 0.000 1.338 304 I HN 0.586 nan 8.210 nan 0.000 0.456 305 R N 3.994 124.414 120.500 -0.134 0.000 2.807 305 R HA 0.449 4.796 4.340 0.011 0.000 0.276 305 R C -0.664 175.543 176.300 -0.155 0.000 0.979 305 R CA -0.835 55.227 56.100 -0.062 0.000 0.928 305 R CB 2.187 32.529 30.300 0.070 0.000 1.191 305 R HN 0.586 nan 8.270 nan 0.000 0.471 306 S N 3.344 118.950 115.700 -0.156 0.000 2.568 306 S HA 0.110 4.587 4.470 0.011 0.000 0.282 306 S C -1.959 172.369 174.600 -0.453 0.000 1.338 306 S CA -0.716 57.213 58.200 -0.453 0.000 1.045 306 S CB 0.346 63.355 63.200 -0.319 0.000 0.873 306 S HN 0.389 nan 8.310 nan 0.000 0.516 307 P HA 0.281 nan 4.420 nan 0.000 0.274 307 P C -0.608 176.542 177.300 -0.249 0.000 1.246 307 P CA -0.371 62.504 63.100 -0.375 0.000 0.795 307 P CB 0.912 32.399 31.700 -0.355 0.000 1.006 308 S N -0.908 114.711 115.700 -0.136 0.000 2.547 308 S HA 0.543 5.020 4.470 0.011 0.000 0.270 308 S C 0.938 175.515 174.600 -0.038 0.000 1.150 308 S CA -0.198 57.960 58.200 -0.070 0.000 0.850 308 S CB 0.717 63.888 63.200 -0.049 0.000 1.118 308 S HN 0.487 nan 8.310 nan 0.000 0.461 309 G N 1.608 110.399 108.800 -0.015 0.000 2.744 309 G HA2 0.223 4.189 3.960 0.011 0.000 0.211 309 G HA3 0.223 4.189 3.960 0.011 0.000 0.211 309 G C 0.149 175.054 174.900 0.008 0.000 1.143 309 G CA 0.276 45.376 45.100 0.000 0.000 0.788 309 G HN 0.617 nan 8.290 nan 0.000 0.534 310 I N 0.779 121.351 120.570 0.003 0.000 2.355 310 I HA 0.319 4.496 4.170 0.011 0.000 0.288 310 I C 1.334 177.452 176.117 0.002 0.000 0.999 310 I CA -0.844 60.461 61.300 0.008 0.000 1.163 310 I CB 2.083 40.086 38.000 0.005 0.000 1.316 310 I HN 0.014 nan 8.210 nan 0.000 0.454 311 A N 5.104 127.941 122.820 0.030 0.000 2.019 311 A HA -0.155 4.172 4.320 0.011 0.000 0.219 311 A C 1.344 178.916 177.584 -0.019 0.000 1.164 311 A CA 1.613 53.695 52.037 0.074 0.000 0.644 311 A CB -0.516 18.604 19.000 0.201 0.000 0.805 311 A HN 0.862 nan 8.150 nan 0.000 0.449 312 N N -0.697 117.873 118.700 -0.216 0.000 2.275 312 N HA 0.013 4.760 4.740 0.011 0.000 0.236 312 N C 0.763 176.153 175.510 -0.199 0.000 1.154 312 N CA 0.736 53.456 53.050 -0.549 0.000 0.866 312 N CB -0.608 37.294 38.487 -0.975 0.000 1.093 312 N HN 0.284 nan 8.380 nan 0.000 0.515 313 S N -0.370 115.286 115.700 -0.073 0.000 2.440 313 S HA -0.174 4.303 4.470 0.011 0.000 0.238 313 S C 1.443 176.076 174.600 0.054 0.000 1.010 313 S CA 0.954 59.160 58.200 0.009 0.000 0.972 313 S CB -0.704 62.500 63.200 0.007 0.000 0.774 313 S HN 0.442 nan 8.310 nan 0.000 0.501 314 S N -0.738 114.986 115.700 0.040 0.000 2.597 314 S HA 0.231 4.708 4.470 0.011 0.000 0.224 314 S C 1.060 175.693 174.600 0.054 0.000 0.955 314 S CA -0.534 57.708 58.200 0.070 0.000 0.933 314 S CB -0.808 62.443 63.200 0.086 0.000 0.788 314 S HN 0.510 nan 8.310 nan 0.000 0.488 315 Y N 1.906 122.127 120.300 -0.131 0.000 2.165 315 Y HA -0.077 4.480 4.550 0.011 0.000 0.286 315 Y C 0.999 176.669 175.900 -0.384 0.000 1.155 315 Y CA 1.664 59.572 58.100 -0.319 0.000 1.164 315 Y CB -0.184 37.934 38.460 -0.570 0.000 0.978 315 Y HN 0.407 nan 8.280 nan 0.000 0.513 316 F N -0.634 119.387 119.950 0.119 0.000 2.695 316 F HA 0.157 4.691 4.527 0.012 0.000 0.303 316 F C 0.756 176.548 175.800 -0.013 0.000 1.091 316 F CA -0.511 57.521 58.000 0.053 0.000 1.300 316 F CB -0.162 38.898 39.000 0.101 0.000 1.071 316 F HN -0.134 nan 8.300 nan 0.000 0.578 321 Q N 0.455 120.252 119.800 -0.006 0.000 2.123 321 Q HA 0.355 4.702 4.340 0.011 0.000 0.196 321 Q C 1.418 177.485 176.000 0.111 0.000 0.958 321 Q CA 2.014 57.834 55.803 0.029 0.000 0.841 321 Q CB -0.997 nan 28.738 nan 0.000 0.915 321 Q HN 1.954 nan 8.270 nan 0.000 0.455 322 T N -0.951 113.704 114.554 0.169 0.000 2.904 322 T HA 0.384 4.741 4.350 0.011 0.000 0.290 322 T C -0.400 174.470 174.700 0.284 0.000 1.018 322 T CA -0.159 62.070 62.100 0.215 0.000 1.075 322 T CB 1.170 70.209 68.868 0.285 0.000 0.986 322 T HN 0.295 nan 8.240 nan 0.000 0.523 323 D N 2.287 122.813 120.400 0.210 0.000 2.365 323 D HA 0.282 4.929 4.640 0.011 0.000 0.237 323 D C -1.619 174.772 176.300 0.152 0.000 1.190 323 D CA -2.548 51.539 54.000 0.145 0.000 0.867 323 D CB 1.308 42.144 40.800 0.061 0.000 1.050 323 D HN 0.185 nan 8.370 nan 0.000 0.491 324 P HA -0.080 nan 4.420 nan 0.000 0.219 324 P C 1.535 178.875 177.300 0.066 0.000 1.146 324 P CA 0.739 63.874 63.100 0.059 0.000 0.808 324 P CB 0.217 31.768 31.700 -0.249 0.000 0.779 325 L N -0.936 120.252 121.223 -0.058 0.000 2.275 325 L HA -0.106 4.241 4.340 0.011 0.000 0.215 325 L C 2.261 179.115 176.870 -0.026 0.000 1.119 325 L CA 1.879 56.674 54.840 -0.075 0.000 0.790 325 L CB -1.597 40.402 42.059 -0.099 0.000 0.919 325 L HN 0.155 nan 8.230 nan 0.000 0.443 326 T N -3.538 110.994 114.554 -0.036 0.000 3.051 326 T HA -0.129 4.228 4.350 0.011 0.000 0.269 326 T C 1.241 175.771 174.700 -0.284 0.000 1.127 326 T CA 0.810 62.805 62.100 -0.175 0.000 1.107 326 T CB -0.426 68.270 68.868 -0.286 0.000 0.898 326 T HN 0.193 nan 8.240 nan 0.000 0.517 327 F N 0.861 120.769 119.950 -0.070 0.000 2.765 327 F HA 0.473 5.007 4.527 0.011 0.000 0.302 327 F C 0.875 176.629 175.800 -0.077 0.000 1.111 327 F CA -0.686 57.276 58.000 -0.064 0.000 1.359 327 F CB -0.122 38.836 39.000 -0.070 0.000 1.097 327 F HN 0.082 nan 8.300 nan 0.000 0.577 328 L N 2.033 123.284 121.223 0.046 0.000 2.436 328 L HA 0.248 4.595 4.340 0.011 0.000 0.265 328 L C -1.753 175.131 176.870 0.024 0.000 1.168 328 L CA -2.041 52.786 54.840 -0.022 0.000 0.815 328 L CB 0.091 42.144 42.059 -0.011 0.000 1.109 328 L HN -0.169 nan 8.230 nan 0.000 0.462 329 P HA 0.237 nan 4.420 nan 0.000 0.274 329 P C -2.612 174.760 177.300 0.120 0.000 1.256 329 P CA -1.681 61.458 63.100 0.066 0.000 0.795 329 P CB -0.463 31.273 31.700 0.060 0.000 1.038 330 P HA 0.046 nan 4.420 nan 0.000 0.261 330 P C 1.065 178.431 177.300 0.111 0.000 1.183 330 P CA 1.506 64.653 63.100 0.080 0.000 0.761 330 P CB -0.397 31.335 31.700 0.054 0.000 0.785 331 G N 2.858 111.718 108.800 0.099 0.000 2.184 331 G HA2 -0.391 3.576 3.960 0.011 0.000 0.264 331 G HA3 -0.391 3.576 3.960 0.011 0.000 0.264 331 G C 0.789 175.760 174.900 0.119 0.000 0.975 331 G CA 0.340 45.491 45.100 0.086 0.000 0.642 331 G HN 0.527 nan 8.290 nan 0.000 0.536 332 F N 1.067 121.046 119.950 0.049 0.000 2.102 332 F HA 0.111 4.644 4.527 0.009 0.000 0.298 332 F C 2.471 178.321 175.800 0.084 0.000 1.105 332 F CA 2.261 60.310 58.000 0.082 0.000 1.239 332 F CB -0.320 38.740 39.000 0.101 0.000 0.991 332 F HN 0.192 nan 8.300 nan 0.000 0.474 333 L N 0.132 121.366 121.223 0.018 0.000 2.083 333 L HA -0.199 4.148 4.340 0.011 0.000 0.209 333 L C 2.385 179.156 176.870 -0.165 0.000 1.083 333 L CA 1.634 56.397 54.840 -0.128 0.000 0.752 333 L CB -0.763 41.297 42.059 0.002 0.000 0.899 333 L HN 0.237 nan 8.230 nan 0.000 0.433 334 E N -0.094 120.054 120.200 -0.087 0.000 2.028 334 E HA -0.186 4.171 4.350 0.011 0.000 0.191 334 E C 2.349 178.897 176.600 -0.087 0.000 0.988 334 E CA 0.921 57.280 56.400 -0.069 0.000 0.799 334 E CB -0.048 29.637 29.700 -0.025 0.000 0.755 334 E HN 0.396 nan 8.360 nan 0.000 0.447 335 R N 0.250 120.695 120.500 -0.092 0.000 2.120 335 R HA -0.077 4.269 4.340 0.011 0.000 0.234 335 R C 2.090 178.326 176.300 -0.105 0.000 1.123 335 R CA 1.650 57.708 56.100 -0.070 0.000 0.975 335 R CB -0.278 30.004 30.300 -0.031 0.000 0.866 335 R HN 0.241 nan 8.270 nan 0.000 0.446 336 T N -1.980 112.437 114.554 -0.230 0.000 3.186 336 T HA 0.160 4.517 4.350 0.011 0.000 0.257 336 T C 1.238 175.807 174.700 -0.218 0.000 1.029 336 T CA -0.231 61.737 62.100 -0.220 0.000 0.916 336 T CB 0.467 69.136 68.868 -0.331 0.000 1.041 336 T HN -0.085 nan 8.240 nan 0.000 0.562 337 K N 2.214 122.518 120.400 -0.159 0.000 2.147 337 K HA 0.029 4.356 4.320 0.011 0.000 0.205 337 K C 2.170 178.733 176.600 -0.062 0.000 1.049 337 K CA 1.322 57.527 56.287 -0.137 0.000 0.936 337 K CB -0.153 32.294 32.500 -0.089 0.000 0.722 337 K HN 0.398 nan 8.250 nan 0.000 0.446 338 K N 0.143 120.540 120.400 -0.005 0.000 2.099 338 K HA -0.040 4.286 4.320 0.011 0.000 0.203 338 K C 1.922 178.637 176.600 0.191 0.000 1.047 338 K CA 1.024 57.367 56.287 0.093 0.000 0.963 338 K CB 0.057 32.593 32.500 0.060 0.000 0.759 338 K HN 0.242 nan 8.250 nan 0.000 0.451 339 R N -0.520 120.030 120.500 0.083 0.000 2.300 339 R HA 0.161 4.507 4.340 0.011 0.000 0.199 339 R C 0.447 176.726 176.300 -0.035 0.000 0.920 339 R CA 0.228 56.403 56.100 0.126 0.000 1.046 339 R CB 0.487 30.837 30.300 0.083 0.000 0.984 339 R HN 0.016 nan 8.270 nan 0.000 0.493 340 G N 0.794 109.331 108.800 -0.438 0.000 2.524 340 G HA2 0.518 4.485 3.960 0.011 0.000 0.310 340 G HA3 0.518 4.485 3.960 0.011 0.000 0.310 340 G C -1.997 172.321 174.900 -0.970 0.000 1.279 340 G CA -0.681 43.630 45.100 -1.315 0.000 0.974 340 G HN 0.158 nan 8.290 nan 0.000 0.484 341 F N 2.666 121.871 119.950 -1.242 0.000 2.460 341 F HA 0.566 5.099 4.527 0.010 0.000 0.341 341 F C -0.626 174.915 175.800 -0.431 0.000 1.130 341 F CA -0.740 56.633 58.000 -1.045 0.000 0.962 341 F CB 2.038 40.037 39.000 -1.669 0.000 1.171 341 F HN 0.306 nan 8.300 nan 0.000 0.436 342 V N 8.094 127.785 119.914 -0.372 0.000 2.357 342 V HA 0.395 4.522 4.120 0.011 0.000 0.284 342 V C -0.303 175.662 176.094 -0.215 0.000 1.018 342 V CA -0.717 61.503 62.300 -0.133 0.000 0.841 342 V CB 1.496 33.258 31.823 -0.102 0.000 0.991 342 V HN 0.689 nan 8.190 nan 0.000 0.437 343 I N 7.930 128.478 120.570 -0.036 0.000 2.406 343 I HA 0.578 4.754 4.170 0.011 0.000 0.290 343 I C -2.341 173.682 176.117 -0.157 0.000 0.999 343 I CA -2.511 58.794 61.300 0.009 0.000 1.124 343 I CB 2.866 41.008 38.000 0.235 0.000 1.289 343 I HN 0.432 nan 8.210 nan 0.000 0.441 344 P HA 0.230 nan 4.420 nan 0.000 0.275 344 P C -0.281 176.790 177.300 -0.383 0.000 1.227 344 P CA 0.416 63.118 63.100 -0.663 0.000 0.781 344 P CB 0.652 31.656 31.700 -1.159 0.000 0.906 345 F N -1.322 118.669 119.950 0.069 0.000 2.531 345 F HA -0.196 4.338 4.527 0.012 0.000 0.698 345 F C 0.372 176.350 175.800 0.296 0.000 0.488 345 F CA 1.346 59.439 58.000 0.155 0.000 0.830 345 F CB -1.558 37.531 39.000 0.148 0.000 1.678 345 F HN 0.440 nan 8.300 nan 0.000 0.267 346 W N 1.266 122.698 121.300 0.219 0.000 3.624 346 W HA 0.653 5.320 4.660 0.013 0.000 0.312 346 W C -1.317 175.282 176.519 0.132 0.000 1.203 346 W CA -0.625 56.815 57.345 0.159 0.000 1.225 346 W CB 1.800 31.346 29.460 0.143 0.000 1.321 346 W HN 0.322 nan 8.180 nan 0.000 0.506 347 A N 5.963 128.658 122.820 -0.208 0.000 2.384 347 A HA 0.805 5.132 4.320 0.011 0.000 0.312 347 A C -2.483 174.980 177.584 -0.201 0.000 1.113 347 A CA -1.279 50.710 52.037 -0.081 0.000 0.779 347 A CB 1.765 20.772 19.000 0.012 0.000 1.307 347 A HN 0.240 nan 8.150 nan 0.000 0.436 348 P HA 0.068 nan 4.420 nan 0.000 0.237 348 P C 0.153 177.351 177.300 -0.169 0.000 1.788 348 P CA 0.171 63.245 63.100 -0.043 0.000 1.061 348 P CB 0.553 32.253 31.700 0.000 0.000 1.967 349 Q N 2.862 122.516 119.800 -0.243 0.000 2.096 349 Q HA -0.201 4.146 4.340 0.011 0.000 0.204 349 Q C 1.970 177.784 176.000 -0.311 0.000 0.982 349 Q CA 2.051 57.644 55.803 -0.350 0.000 0.850 349 Q CB -0.412 28.176 28.738 -0.249 0.000 0.901 349 Q HN 0.361 nan 8.270 nan 0.000 0.422 350 A N 0.302 123.029 122.820 -0.156 0.000 1.908 350 A HA -0.285 4.042 4.320 0.011 0.000 0.218 350 A C 1.957 179.467 177.584 -0.123 0.000 1.181 350 A CA 1.862 53.835 52.037 -0.107 0.000 0.627 350 A CB -0.623 18.359 19.000 -0.029 0.000 0.818 350 A HN 0.525 nan 8.150 nan 0.000 0.445 351 Q N -0.539 119.194 119.800 -0.111 0.000 2.119 351 Q HA -0.054 4.292 4.340 0.011 0.000 0.201 351 Q C 2.085 178.015 176.000 -0.117 0.000 0.972 351 Q CA 1.533 57.285 55.803 -0.086 0.000 0.847 351 Q CB -0.539 28.171 28.738 -0.047 0.000 0.903 351 Q HN 0.448 nan 8.270 nan 0.000 0.433 352 V N 0.602 120.365 119.914 -0.252 0.000 2.255 352 V HA -0.263 3.863 4.120 0.011 0.000 0.247 352 V C 2.061 177.956 176.094 -0.331 0.000 1.051 352 V CA 1.700 63.781 62.300 -0.364 0.000 1.018 352 V CB -0.562 30.824 31.823 -0.728 0.000 0.641 352 V HN 0.360 nan 8.190 nan 0.000 0.445 353 L N 0.020 121.000 121.223 -0.406 0.000 2.201 353 L HA -0.088 4.258 4.340 0.011 0.000 0.212 353 L C 2.394 179.187 176.870 -0.127 0.000 1.105 353 L CA 1.283 55.951 54.840 -0.288 0.000 0.775 353 L CB -0.570 41.320 42.059 -0.282 0.000 0.913 353 L HN 0.371 nan 8.230 nan 0.000 0.440 354 A N -2.294 120.465 122.820 -0.100 0.000 2.251 354 A HA -0.060 4.267 4.320 0.011 0.000 0.209 354 A C 0.911 178.469 177.584 -0.045 0.000 1.187 354 A CA -0.022 51.978 52.037 -0.061 0.000 0.823 354 A CB -0.543 18.420 19.000 -0.062 0.000 0.846 354 A HN 0.285 nan 8.150 nan 0.000 0.486 355 H N 1.091 120.091 119.070 -0.116 0.000 2.722 355 H HA 0.157 4.720 4.556 0.011 0.000 0.328 355 H C -1.663 173.617 175.328 -0.080 0.000 1.067 355 H CA -1.462 54.527 56.048 -0.099 0.000 1.447 355 H CB 1.434 31.127 29.762 -0.116 0.000 1.469 355 H HN 0.086 nan 8.280 nan 0.000 0.544 356 P HA -0.077 nan 4.420 nan 0.000 0.225 356 P C 0.993 178.361 177.300 0.113 0.000 1.148 356 P CA 0.727 63.821 63.100 -0.009 0.000 0.779 356 P CB 0.386 32.028 31.700 -0.097 0.000 0.780 357 S N -1.302 114.607 115.700 0.347 0.000 2.562 357 S HA 0.022 4.499 4.470 0.011 0.000 0.221 357 S C 0.898 175.520 174.600 0.037 0.000 0.975 357 S CA 0.484 58.756 58.200 0.120 0.000 0.918 357 S CB -0.590 62.602 63.200 -0.012 0.000 0.772 357 S HN 0.234 nan 8.310 nan 0.000 0.531 358 T N 1.129 115.719 114.554 0.060 0.000 2.832 358 T HA 0.450 4.807 4.350 0.011 0.000 0.296 358 T C 1.177 175.908 174.700 0.052 0.000 0.968 358 T CA -0.125 61.995 62.100 0.033 0.000 1.107 358 T CB 1.493 70.353 68.868 -0.013 0.000 0.916 358 T HN 0.302 nan 8.240 nan 0.000 0.517 359 G N 1.264 110.109 108.800 0.075 0.000 3.146 359 G HA2 0.571 4.538 3.960 0.011 0.000 0.238 359 G HA3 0.571 4.538 3.960 0.011 0.000 0.238 359 G C 0.393 175.355 174.900 0.103 0.000 1.022 359 G CA 0.059 45.206 45.100 0.077 0.000 0.880 359 G HN 1.031 nan 8.290 nan 0.000 0.533 360 G N -0.698 108.187 108.800 0.141 0.000 2.576 360 G HA2 0.468 4.435 3.960 0.011 0.000 0.290 360 G HA3 0.468 4.435 3.960 0.011 0.000 0.290 360 G C -2.317 172.756 174.900 0.289 0.000 1.442 360 G CA -0.699 44.511 45.100 0.182 0.000 0.792 360 G HN 0.332 nan 8.290 nan 0.000 0.491 361 F N 1.181 121.179 119.950 0.080 0.000 2.653 361 F HA 0.560 5.093 4.527 0.010 0.000 0.327 361 F C -1.224 174.574 175.800 -0.004 0.000 1.195 361 F CA -1.785 56.260 58.000 0.076 0.000 0.993 361 F CB 1.595 40.669 39.000 0.123 0.000 1.259 361 F HN 0.457 nan 8.300 nan 0.000 0.478 362 L N 6.635 127.948 121.223 0.149 0.000 2.283 362 L HA 0.490 4.836 4.340 0.011 0.000 0.287 362 L C -0.337 176.276 176.870 -0.428 0.000 1.073 362 L CA 0.245 55.001 54.840 -0.139 0.000 0.822 362 L CB 0.657 42.616 42.059 -0.165 0.000 1.186 362 L HN 0.777 nan 8.230 nan 0.000 0.436 363 T N 2.098 116.300 114.554 -0.586 0.000 2.908 363 T HA 0.277 4.634 4.350 0.011 0.000 0.290 363 T C 0.808 175.407 174.700 -0.168 0.000 1.034 363 T CA -0.580 61.075 62.100 -0.742 0.000 1.010 363 T CB 0.854 68.930 68.868 -1.321 0.000 1.068 363 T HN 0.748 nan 8.240 nan 0.000 0.481 364 H N 1.287 120.252 119.070 -0.176 0.000 2.547 364 H HA 0.152 4.714 4.556 0.011 0.000 0.266 364 H C 1.156 176.487 175.328 0.005 0.000 0.988 364 H CA 0.227 56.327 56.048 0.087 0.000 1.147 364 H CB -1.353 28.532 29.762 0.205 0.000 1.365 364 H HN 0.699 nan 8.280 nan 0.000 0.589 365 C N -0.072 119.052 119.300 -0.294 0.000 4.552 365 C HA -0.086 4.380 4.460 0.011 0.000 0.268 365 C C 1.576 176.370 174.990 -0.325 0.000 1.288 365 C CA 0.079 58.953 59.018 -0.239 0.000 1.776 365 C CB -2.330 25.346 27.740 -0.105 0.000 1.415 365 C HN 1.002 nan 8.230 nan 0.000 0.729 366 G N -0.941 107.383 108.800 -0.793 0.000 2.484 366 G HA2 0.179 4.146 3.960 0.011 0.000 0.235 366 G HA3 0.179 4.146 3.960 0.011 0.000 0.235 366 G C 0.776 175.734 174.900 0.096 0.000 1.282 366 G CA 0.480 45.392 45.100 -0.313 0.000 0.857 366 G HN 0.696 nan 8.290 nan 0.000 0.571 367 W N 2.105 123.392 121.300 -0.022 0.000 2.418 367 W HA -0.110 4.556 4.660 0.011 0.000 0.292 367 W C 1.832 178.410 176.519 0.098 0.000 1.213 367 W CA 0.719 58.078 57.345 0.023 0.000 1.283 367 W CB 0.217 29.687 29.460 0.015 0.000 1.119 367 W HN 0.632 nan 8.180 nan 0.000 0.542 368 N N 0.324 119.133 118.700 0.182 0.000 2.069 368 N HA -0.167 4.580 4.740 0.011 0.000 0.191 368 N C 1.741 177.295 175.510 0.074 0.000 1.031 368 N CA 1.992 55.107 53.050 0.109 0.000 0.852 368 N CB -0.830 37.774 38.487 0.194 0.000 1.018 368 N HN 0.005 nan 8.380 nan 0.000 0.423 369 S N 0.499 116.299 115.700 0.165 0.000 2.370 369 S HA -0.098 4.379 4.470 0.011 0.000 0.226 369 S C 2.104 176.816 174.600 0.187 0.000 1.033 369 S CA 1.435 59.806 58.200 0.284 0.000 1.011 369 S CB -0.452 63.005 63.200 0.430 0.000 0.852 369 S HN 0.429 nan 8.310 nan 0.000 0.457 370 T N 2.929 117.452 114.554 -0.051 0.000 2.708 370 T HA 0.002 4.359 4.350 0.011 0.000 0.266 370 T C 1.776 176.300 174.700 -0.293 0.000 1.037 370 T CA 1.057 63.024 62.100 -0.221 0.000 1.146 370 T CB -0.468 68.143 68.868 -0.428 0.000 0.865 370 T HN 0.247 nan 8.240 nan 0.000 0.435 371 L N 0.567 121.518 121.223 -0.454 0.000 2.046 371 L HA -0.112 4.234 4.340 0.011 0.000 0.208 371 L C 2.729 179.554 176.870 -0.076 0.000 1.077 371 L CA 1.469 56.126 54.840 -0.306 0.000 0.747 371 L CB -0.606 41.273 42.059 -0.302 0.000 0.896 371 L HN 0.335 nan 8.230 nan 0.000 0.432 372 E N -0.258 119.930 120.200 -0.020 0.000 2.085 372 E HA -0.193 4.164 4.350 0.011 0.000 0.194 372 E C 2.311 178.934 176.600 0.038 0.000 0.994 372 E CA 1.556 57.969 56.400 0.022 0.000 0.801 372 E CB -0.052 29.668 29.700 0.034 0.000 0.743 372 E HN 0.343 nan 8.360 nan 0.000 0.453 373 S N 0.308 116.069 115.700 0.101 0.000 2.356 373 S HA -0.152 4.325 4.470 0.011 0.000 0.223 373 S C 2.209 176.855 174.600 0.076 0.000 1.032 373 S CA 1.045 59.332 58.200 0.145 0.000 1.005 373 S CB -0.258 63.101 63.200 0.264 0.000 0.867 373 S HN 0.063 nan 8.310 nan 0.000 0.449 374 V N 1.588 121.527 119.914 0.040 0.000 2.287 374 V HA -0.163 3.964 4.120 0.011 0.000 0.248 374 V C 2.298 178.431 176.094 0.064 0.000 1.053 374 V CA 1.564 63.900 62.300 0.060 0.000 1.027 374 V CB -0.754 31.117 31.823 0.079 0.000 0.646 374 V HN 0.349 nan 8.190 nan 0.000 0.447 375 V N -0.497 119.441 119.914 0.040 0.000 2.594 375 V HA -0.175 3.952 4.120 0.011 0.000 0.253 375 V C 2.126 178.225 176.094 0.008 0.000 1.069 375 V CA 2.149 64.457 62.300 0.013 0.000 1.082 375 V CB -0.284 31.540 31.823 0.000 0.000 0.680 375 V HN 0.543 nan 8.190 nan 0.000 0.469 376 S N -0.724 114.984 115.700 0.014 0.000 2.540 376 S HA 0.348 4.825 4.470 0.011 0.000 0.218 376 S C 1.446 176.060 174.600 0.022 0.000 0.977 376 S CA 0.579 58.783 58.200 0.007 0.000 0.918 376 S CB 0.626 63.821 63.200 -0.010 0.000 0.806 376 S HN 0.837 nan 8.310 nan 0.000 0.496 377 G N 2.139 110.962 108.800 0.039 0.000 2.198 377 G HA2 -0.210 3.756 3.960 0.011 0.000 0.260 377 G HA3 -0.210 3.756 3.960 0.011 0.000 0.260 377 G C -0.122 174.812 174.900 0.057 0.000 1.025 377 G CA -0.257 44.870 45.100 0.046 0.000 0.769 377 G HN 0.423 nan 8.290 nan 0.000 0.507 378 I N 1.998 122.613 120.570 0.075 0.000 2.304 378 I HA 0.311 4.488 4.170 0.011 0.000 0.291 378 I C -1.509 174.682 176.117 0.123 0.000 1.018 378 I CA -3.060 58.301 61.300 0.103 0.000 1.260 378 I CB 0.811 38.887 38.000 0.126 0.000 1.390 378 I HN -0.022 nan 8.210 nan 0.000 0.475 379 P HA 0.343 nan 4.420 nan 0.000 0.274 379 P C -0.879 176.482 177.300 0.101 0.000 1.237 379 P CA -0.385 62.766 63.100 0.086 0.000 0.793 379 P CB 1.389 33.129 31.700 0.067 0.000 0.977 380 L N 1.464 122.720 121.223 0.055 0.000 2.333 380 L HA 0.552 4.899 4.340 0.011 0.000 0.269 380 L C 0.362 177.238 176.870 0.010 0.000 1.010 380 L CA -1.075 53.772 54.840 0.012 0.000 0.818 380 L CB 1.623 43.647 42.059 -0.057 0.000 1.306 380 L HN 0.225 nan 8.230 nan 0.000 0.430 381 I N 1.878 122.446 120.570 -0.003 0.000 2.330 381 I HA 0.381 4.558 4.170 0.011 0.000 0.289 381 I C 0.238 176.365 176.117 0.018 0.000 1.001 381 I CA -0.372 60.947 61.300 0.032 0.000 1.193 381 I CB 1.815 39.867 38.000 0.087 0.000 1.345 381 I HN 0.632 nan 8.210 nan 0.000 0.461 382 A N 7.676 130.511 122.820 0.025 0.000 2.347 382 A HA 0.211 4.538 4.320 0.011 0.000 0.287 382 A C -0.609 177.047 177.584 0.120 0.000 1.199 382 A CA -0.231 51.824 52.037 0.028 0.000 0.851 382 A CB 0.071 19.069 19.000 -0.004 0.000 1.118 382 A HN 0.852 nan 8.150 nan 0.000 0.525 383 W N 7.140 128.428 121.300 -0.019 0.000 2.148 383 W HA 0.300 4.965 4.660 0.009 0.000 0.288 383 W C -2.925 173.659 176.519 0.109 0.000 0.920 383 W CA -2.666 54.721 57.345 0.072 0.000 1.904 383 W CB 1.327 30.894 29.460 0.177 0.000 2.083 383 W HN 0.515 nan 8.180 nan 0.000 0.398 384 P HA 0.088 nan 4.420 nan 0.000 0.271 384 P C 0.361 177.790 177.300 0.214 0.000 1.218 384 P CA 0.244 63.431 63.100 0.145 0.000 0.780 384 P CB 2.146 33.863 31.700 0.028 0.000 0.901 385 L N 1.466 122.808 121.223 0.198 0.000 2.663 385 L HA 0.217 4.564 4.340 0.011 0.000 0.218 385 L C 0.562 177.606 176.870 0.290 0.000 1.043 385 L CA 0.293 55.303 54.840 0.282 0.000 0.876 385 L CB 0.016 42.342 42.059 0.444 0.000 1.263 385 L HN 0.482 nan 8.230 nan 0.000 0.486 386 Y N -3.389 117.024 120.300 0.187 0.000 2.900 386 Y HA 0.761 5.318 4.550 0.011 0.000 0.318 386 Y C 0.419 176.409 175.900 0.150 0.000 1.457 386 Y CA -1.078 57.114 58.100 0.152 0.000 1.082 386 Y CB 0.271 38.822 38.460 0.151 0.000 1.419 386 Y HN -0.022 nan 8.280 nan 0.000 0.459 387 A N 0.941 123.968 122.820 0.345 0.000 5.584 387 A HA -0.296 4.031 4.320 0.011 0.000 0.303 387 A C 1.230 178.898 177.584 0.140 0.000 1.923 387 A CA 1.552 53.743 52.037 0.257 0.000 0.717 387 A CB -2.068 17.102 19.000 0.284 0.000 1.281 387 A HN 1.460 nan 8.150 nan 0.000 0.379 388 E N 1.010 121.267 120.200 0.095 0.000 2.419 388 E HA 0.101 4.458 4.350 0.011 0.000 0.190 388 E C 1.292 177.870 176.600 -0.037 0.000 1.040 388 E CA 0.944 57.360 56.400 0.026 0.000 0.900 388 E CB -0.326 29.385 29.700 0.018 0.000 1.054 388 E HN 0.739 nan 8.360 nan 0.000 0.462 389 Q N 0.975 120.736 119.800 -0.065 0.000 2.124 389 Q HA -0.079 4.268 4.340 0.011 0.000 0.202 389 Q C 1.812 177.781 176.000 -0.051 0.000 0.977 389 Q CA 1.744 57.484 55.803 -0.104 0.000 0.850 389 Q CB -0.020 28.599 28.738 -0.198 0.000 0.901 389 Q HN 0.257 nan 8.270 nan 0.000 0.429 390 K N 0.157 120.544 120.400 -0.022 0.000 2.057 390 K HA -0.091 4.236 4.320 0.011 0.000 0.207 390 K C 2.060 178.647 176.600 -0.022 0.000 1.049 390 K CA 1.292 57.570 56.287 -0.014 0.000 0.931 390 K CB -0.083 32.418 32.500 0.001 0.000 0.714 390 K HN 0.233 nan 8.250 nan 0.000 0.440 391 M N 1.047 120.627 119.600 -0.033 0.000 2.108 391 M HA -0.198 4.289 4.480 0.011 0.000 0.261 391 M C 1.576 177.838 176.300 -0.064 0.000 1.066 391 M CA 1.450 56.717 55.300 -0.054 0.000 1.107 391 M CB -0.472 32.063 32.600 -0.108 0.000 1.356 391 M HN 0.117 nan 8.290 nan 0.000 0.406 392 N N 0.806 119.467 118.700 -0.065 0.000 2.166 392 N HA -0.073 4.673 4.740 0.011 0.000 0.186 392 N C 1.725 177.241 175.510 0.011 0.000 1.019 392 N CA 1.663 54.694 53.050 -0.032 0.000 0.856 392 N CB -0.542 37.959 38.487 0.024 0.000 0.993 392 N HN 0.358 nan 8.380 nan 0.000 0.426 393 A N 0.681 123.497 122.820 -0.007 0.000 1.902 393 A HA -0.062 4.264 4.320 0.011 0.000 0.217 393 A C 2.470 180.049 177.584 -0.009 0.000 1.181 393 A CA 1.210 53.243 52.037 -0.006 0.000 0.623 393 A CB -0.751 18.238 19.000 -0.018 0.000 0.818 393 A HN 0.098 nan 8.150 nan 0.000 0.443 394 V N -0.181 119.723 119.914 -0.016 0.000 2.295 394 V HA -0.237 3.890 4.120 0.011 0.000 0.246 394 V C 2.497 178.582 176.094 -0.014 0.000 1.049 394 V CA 1.968 64.258 62.300 -0.015 0.000 1.024 394 V CB -0.839 30.976 31.823 -0.012 0.000 0.648 394 V HN 0.612 nan 8.190 nan 0.000 0.447 395 L N -0.210 121.002 121.223 -0.019 0.000 1.989 395 L HA -0.181 4.166 4.340 0.011 0.000 0.211 395 L C 2.215 179.090 176.870 0.008 0.000 1.071 395 L CA 1.999 56.827 54.840 -0.019 0.000 0.749 395 L CB -0.578 41.454 42.059 -0.045 0.000 0.890 395 L HN 0.205 nan 8.230 nan 0.000 0.431 396 L N -0.778 120.466 121.223 0.034 0.000 2.083 396 L HA -0.175 4.172 4.340 0.011 0.000 0.209 396 L C 2.569 179.447 176.870 0.014 0.000 1.083 396 L CA 1.544 56.409 54.840 0.042 0.000 0.752 396 L CB -0.643 41.449 42.059 0.054 0.000 0.899 396 L HN 0.552 nan 8.230 nan 0.000 0.433 397 S N -1.707 113.995 115.700 0.003 0.000 2.470 397 S HA -0.003 4.474 4.470 0.011 0.000 0.222 397 S C 1.590 176.186 174.600 -0.007 0.000 1.024 397 S CA 0.155 58.352 58.200 -0.004 0.000 0.931 397 S CB 0.025 63.218 63.200 -0.011 0.000 0.791 397 S HN 0.447 nan 8.310 nan 0.000 0.513 398 E N 0.239 120.433 120.200 -0.010 0.000 2.413 398 E HA 0.104 4.461 4.350 0.011 0.000 0.203 398 E C 1.101 177.692 176.600 -0.015 0.000 0.957 398 E CA 0.502 56.894 56.400 -0.012 0.000 0.950 398 E CB 0.249 29.941 29.700 -0.014 0.000 0.957 398 E HN 0.502 nan 8.360 nan 0.000 0.497 399 D N 0.542 120.931 120.400 -0.017 0.000 3.194 399 D HA 0.078 4.725 4.640 0.011 0.000 0.290 399 D C 1.877 178.162 176.300 -0.026 0.000 1.280 399 D CA 0.140 54.125 54.000 -0.026 0.000 1.058 399 D CB 0.010 40.789 40.800 -0.035 0.000 1.241 399 D HN -0.004 nan 8.370 nan 0.000 0.421 400 I N 0.640 121.199 120.570 -0.019 0.000 2.315 400 I HA -0.046 4.131 4.170 0.011 0.000 0.248 400 I C 0.454 176.567 176.117 -0.007 0.000 1.117 400 I CA 0.650 61.939 61.300 -0.017 0.000 1.404 400 I CB -0.088 37.911 38.000 -0.001 0.000 1.071 400 I HN 0.089 nan 8.210 nan 0.000 0.419 401 R N -0.059 120.441 120.500 -0.001 0.000 3.322 401 R HA -0.172 4.175 4.340 0.011 0.000 0.266 401 R C 0.331 176.637 176.300 0.009 0.000 1.072 401 R CA 0.355 56.457 56.100 0.002 0.000 0.715 401 R CB -2.128 28.172 30.300 -0.000 0.000 1.199 401 R HN 0.489 nan 8.270 nan 0.000 0.421 402 A N -0.553 122.274 122.820 0.013 0.000 2.538 402 A HA 0.663 4.990 4.320 0.011 0.000 0.269 402 A C 0.353 177.947 177.584 0.016 0.000 1.231 402 A CA 0.602 52.650 52.037 0.018 0.000 0.948 402 A CB 0.779 19.791 19.000 0.020 0.000 1.110 402 A HN 0.491 nan 8.150 nan 0.000 0.529 403 A N 0.019 122.845 122.820 0.011 0.000 2.486 403 A HA 0.712 5.039 4.320 0.011 0.000 0.300 403 A C -0.810 176.777 177.584 0.006 0.000 1.048 403 A CA -0.443 51.597 52.037 0.006 0.000 0.696 403 A CB 0.877 19.874 19.000 -0.005 0.000 1.278 403 A HN 0.247 nan 8.150 nan 0.000 0.405 404 L N 1.500 122.729 121.223 0.010 0.000 2.379 404 L HA 0.590 4.937 4.340 0.011 0.000 0.269 404 L C 0.402 177.272 176.870 -0.001 0.000 1.084 404 L CA -0.573 54.271 54.840 0.007 0.000 0.802 404 L CB 1.121 43.191 42.059 0.017 0.000 1.175 404 L HN 0.718 nan 8.230 nan 0.000 0.448 405 R N 2.197 122.686 120.500 -0.019 0.000 2.562 405 R HA 0.467 4.814 4.340 0.011 0.000 0.298 405 R C -2.423 173.836 176.300 -0.067 0.000 0.961 405 R CA -1.705 54.366 56.100 -0.048 0.000 0.881 405 R CB 1.764 32.026 30.300 -0.063 0.000 1.159 405 R HN 0.404 nan 8.270 nan 0.000 0.450 406 P HA 0.150 nan 4.420 nan 0.000 0.277 406 P C -0.962 176.230 177.300 -0.180 0.000 1.240 406 P CA -0.570 62.443 63.100 -0.145 0.000 0.798 406 P CB 1.038 32.592 31.700 -0.243 0.000 0.979 407 R N 1.575 121.996 120.500 -0.132 0.000 2.234 407 R HA 0.511 4.857 4.340 0.011 0.000 0.324 407 R C -0.420 175.789 176.300 -0.152 0.000 1.054 407 R CA -0.411 55.616 56.100 -0.123 0.000 0.912 407 R CB 0.248 30.503 30.300 -0.076 0.000 1.030 407 R HN 0.585 nan 8.270 nan 0.000 0.455 408 A N 3.450 126.169 122.820 -0.169 0.000 2.310 408 A HA 0.503 4.830 4.320 0.011 0.000 0.299 408 A C 0.386 177.913 177.584 -0.094 0.000 1.147 408 A CA -0.258 51.687 52.037 -0.154 0.000 0.818 408 A CB 1.164 20.055 19.000 -0.181 0.000 1.096 408 A HN 0.910 nan 8.150 nan 0.000 0.495 409 G N 0.176 108.933 108.800 -0.071 0.000 2.683 409 G HA2 0.284 4.250 3.960 0.011 0.000 0.260 409 G HA3 0.284 4.250 3.960 0.011 0.000 0.260 409 G C 0.198 175.071 174.900 -0.045 0.000 1.238 409 G CA -0.099 44.973 45.100 -0.048 0.000 0.934 409 G HN 0.677 nan 8.290 nan 0.000 0.534 410 D N -0.198 120.182 120.400 -0.034 0.000 2.263 410 D HA -0.109 4.538 4.640 0.011 0.000 0.208 410 D C 1.846 178.130 176.300 -0.027 0.000 0.971 410 D CA 1.324 55.305 54.000 -0.030 0.000 0.867 410 D CB 0.037 40.822 40.800 -0.024 0.000 0.929 410 D HN 0.552 nan 8.370 nan 0.000 0.492 411 D N -0.949 119.437 120.400 -0.023 0.000 2.336 411 D HA 0.070 4.717 4.640 0.011 0.000 0.229 411 D C 1.547 177.834 176.300 -0.021 0.000 1.061 411 D CA 0.772 54.761 54.000 -0.018 0.000 0.875 411 D CB -0.160 40.633 40.800 -0.011 0.000 0.904 411 D HN 0.203 nan 8.370 nan 0.000 0.525 412 G N -0.204 108.575 108.800 -0.035 0.000 2.199 412 G HA2 -0.279 3.688 3.960 0.011 0.000 0.254 412 G HA3 -0.279 3.688 3.960 0.011 0.000 0.254 412 G C -0.078 174.791 174.900 -0.052 0.000 0.982 412 G CA 0.224 45.297 45.100 -0.045 0.000 0.632 412 G HN 0.489 nan 8.290 nan 0.000 0.529 413 L N 2.005 123.206 121.223 -0.036 0.000 2.305 413 L HA 0.666 5.013 4.340 0.011 0.000 0.281 413 L C 0.490 177.329 176.870 -0.051 0.000 1.085 413 L CA -0.635 54.192 54.840 -0.021 0.000 0.813 413 L CB 1.655 43.715 42.059 0.001 0.000 1.157 413 L HN 0.093 nan 8.230 nan 0.000 0.436 414 V N 6.579 126.457 119.914 -0.059 0.000 2.368 414 V HA 0.396 4.523 4.120 0.011 0.000 0.266 414 V C 0.706 176.816 176.094 0.027 0.000 1.045 414 V CA -0.518 61.731 62.300 -0.086 0.000 0.899 414 V CB 0.364 32.017 31.823 -0.283 0.000 1.006 414 V HN 0.736 nan 8.190 nan 0.000 0.470 415 R N 3.291 123.795 120.500 0.008 0.000 2.583 415 R HA 0.318 4.665 4.340 0.011 0.000 0.268 415 R C 1.722 178.044 176.300 0.037 0.000 1.101 415 R CA -0.634 55.480 56.100 0.025 0.000 1.180 415 R CB 0.836 31.142 30.300 0.010 0.000 1.128 415 R HN 0.758 nan 8.270 nan 0.000 0.568 416 R N 0.659 121.179 120.500 0.033 0.000 2.120 416 R HA -0.170 4.177 4.340 0.011 0.000 0.234 416 R C 0.824 177.143 176.300 0.031 0.000 1.123 416 R CA 1.672 57.791 56.100 0.032 0.000 0.975 416 R CB -0.216 30.101 30.300 0.028 0.000 0.866 416 R HN 0.549 nan 8.270 nan 0.000 0.446 417 E N 1.111 121.326 120.200 0.025 0.000 2.110 417 E HA -0.199 4.158 4.350 0.011 0.000 0.193 417 E C 1.843 178.456 176.600 0.021 0.000 0.988 417 E CA 1.572 57.986 56.400 0.022 0.000 0.804 417 E CB -0.079 29.631 29.700 0.017 0.000 0.745 417 E HN 0.443 nan 8.360 nan 0.000 0.458 418 E N 0.296 120.505 120.200 0.016 0.000 2.072 418 E HA -0.102 4.255 4.350 0.011 0.000 0.190 418 E C 1.882 178.502 176.600 0.035 0.000 0.982 418 E CA 0.738 57.144 56.400 0.010 0.000 0.803 418 E CB -0.114 29.576 29.700 -0.017 0.000 0.755 418 E HN 0.078 nan 8.360 nan 0.000 0.453 419 V N 1.039 120.991 119.914 0.064 0.000 2.287 419 V HA -0.313 3.813 4.120 0.011 0.000 0.248 419 V C 2.409 178.535 176.094 0.054 0.000 1.053 419 V CA 2.065 64.424 62.300 0.099 0.000 1.027 419 V CB -1.080 30.797 31.823 0.090 0.000 0.646 419 V HN 0.466 nan 8.190 nan 0.000 0.447 420 A N -0.371 122.471 122.820 0.037 0.000 1.902 420 A HA -0.241 4.086 4.320 0.011 0.000 0.217 420 A C 2.422 180.028 177.584 0.037 0.000 1.181 420 A CA 1.968 54.025 52.037 0.034 0.000 0.623 420 A CB -0.575 18.446 19.000 0.036 0.000 0.818 420 A HN 0.479 nan 8.150 nan 0.000 0.443 421 R N -0.636 119.884 120.500 0.033 0.000 2.073 421 R HA -0.107 4.240 4.340 0.011 0.000 0.234 421 R C 2.057 178.376 176.300 0.032 0.000 1.134 421 R CA 1.873 57.989 56.100 0.028 0.000 0.952 421 R CB -0.502 29.809 30.300 0.019 0.000 0.850 421 R HN 0.330 nan 8.270 nan 0.000 0.433 422 V N 0.312 120.248 119.914 0.037 0.000 2.548 422 V HA -0.136 3.990 4.120 0.011 0.000 0.249 422 V C 2.147 178.272 176.094 0.052 0.000 1.055 422 V CA 1.404 63.729 62.300 0.042 0.000 1.065 422 V CB 0.180 32.030 31.823 0.045 0.000 0.681 422 V HN 0.218 nan 8.190 nan 0.000 0.462 423 V N 0.207 120.154 119.914 0.055 0.000 2.295 423 V HA -0.265 3.862 4.120 0.011 0.000 0.246 423 V C 2.500 178.630 176.094 0.059 0.000 1.049 423 V CA 2.526 64.860 62.300 0.056 0.000 1.024 423 V CB -0.722 31.125 31.823 0.041 0.000 0.648 423 V HN 0.538 nan 8.190 nan 0.000 0.447 424 K N 0.134 120.566 120.400 0.053 0.000 2.097 424 K HA -0.082 4.245 4.320 0.011 0.000 0.205 424 K C 2.264 178.891 176.600 0.045 0.000 1.050 424 K CA 1.312 57.630 56.287 0.052 0.000 0.938 424 K CB -0.643 31.885 32.500 0.047 0.000 0.718 424 K HN 0.554 nan 8.250 nan 0.000 0.442 425 G N 1.749 110.573 108.800 0.040 0.000 2.446 425 G HA2 -0.266 3.701 3.960 0.011 0.000 0.217 425 G HA3 -0.266 3.701 3.960 0.011 0.000 0.217 425 G C 1.454 176.378 174.900 0.039 0.000 1.168 425 G CA 0.645 45.766 45.100 0.035 0.000 0.771 425 G HN 0.143 nan 8.290 nan 0.000 0.551 426 L N -0.004 121.247 121.223 0.047 0.000 2.027 426 L HA 0.088 4.435 4.340 0.011 0.000 0.206 426 L C 2.719 179.624 176.870 0.058 0.000 1.074 426 L CA 1.575 56.448 54.840 0.054 0.000 0.745 426 L CB -0.194 41.904 42.059 0.065 0.000 0.898 426 L HN 0.094 nan 8.230 nan 0.000 0.433 427 M N -0.835 118.803 119.600 0.063 0.000 2.334 427 M HA -0.026 4.461 4.480 0.011 0.000 0.266 427 M C 1.684 178.017 176.300 0.054 0.000 1.082 427 M CA 1.396 56.736 55.300 0.067 0.000 1.141 427 M CB -0.718 31.931 32.600 0.081 0.000 1.380 427 M HN 0.554 nan 8.290 nan 0.000 0.440 428 E N -1.317 118.911 120.200 0.048 0.000 2.633 428 E HA 0.297 4.654 4.350 0.011 0.000 0.222 428 E C 0.901 177.521 176.600 0.033 0.000 0.899 428 E CA 0.045 56.469 56.400 0.040 0.000 1.292 428 E CB 0.016 29.740 29.700 0.041 0.000 1.257 428 E HN 0.218 nan 8.360 nan 0.000 0.626 429 G N 1.005 109.825 108.800 0.034 0.000 2.477 429 G HA2 0.103 4.070 3.960 0.011 0.000 0.304 429 G HA3 0.103 4.070 3.960 0.011 0.000 0.304 429 G C 0.476 175.391 174.900 0.025 0.000 1.175 429 G CA -0.386 44.731 45.100 0.028 0.000 0.907 429 G HN -0.070 nan 8.290 nan 0.000 0.509 430 E N 0.272 120.485 120.200 0.021 0.000 2.118 430 E HA -0.141 4.216 4.350 0.011 0.000 0.195 430 E C 2.265 178.876 176.600 0.018 0.000 0.992 430 E CA 1.177 57.588 56.400 0.018 0.000 0.804 430 E CB 0.010 29.719 29.700 0.015 0.000 0.741 430 E HN 0.755 nan 8.360 nan 0.000 0.458 431 E N -0.330 119.881 120.200 0.019 0.000 2.097 431 E HA -0.176 4.181 4.350 0.011 0.000 0.196 431 E C 1.970 178.583 176.600 0.021 0.000 1.000 431 E CA 1.212 57.623 56.400 0.018 0.000 0.804 431 E CB -0.272 29.439 29.700 0.018 0.000 0.740 431 E HN 0.261 nan 8.360 nan 0.000 0.454 432 G N 0.534 109.349 108.800 0.026 0.000 2.920 432 G HA2 -0.116 3.851 3.960 0.011 0.000 0.208 432 G HA3 -0.116 3.851 3.960 0.011 0.000 0.208 432 G C 1.285 176.202 174.900 0.029 0.000 1.159 432 G CA -0.118 45.001 45.100 0.031 0.000 0.784 432 G HN -0.031 nan 8.290 nan 0.000 0.535 433 K N 0.991 121.406 120.400 0.025 0.000 2.062 433 K HA -0.011 4.316 4.320 0.011 0.000 0.205 433 K C 2.636 179.250 176.600 0.023 0.000 1.051 433 K CA 1.115 57.416 56.287 0.024 0.000 0.941 433 K CB -0.911 31.601 32.500 0.020 0.000 0.719 433 K HN 0.220 nan 8.250 nan 0.000 0.440 434 G N 1.852 110.664 108.800 0.020 0.000 2.421 434 G HA2 -0.221 3.745 3.960 0.011 0.000 0.216 434 G HA3 -0.221 3.745 3.960 0.011 0.000 0.216 434 G C 1.718 176.631 174.900 0.021 0.000 1.171 434 G CA 1.558 46.669 45.100 0.018 0.000 0.775 434 G HN 0.230 nan 8.290 nan 0.000 0.543 435 V N -0.828 119.100 119.914 0.023 0.000 2.515 435 V HA 0.002 4.129 4.120 0.011 0.000 0.250 435 V C 2.516 178.630 176.094 0.033 0.000 1.058 435 V CA 2.150 64.466 62.300 0.027 0.000 1.064 435 V CB -0.619 31.221 31.823 0.027 0.000 0.675 435 V HN 0.351 nan 8.190 nan 0.000 0.461 436 R N 0.533 121.054 120.500 0.035 0.000 2.075 436 R HA -0.127 4.220 4.340 0.011 0.000 0.232 436 R C 2.279 178.600 176.300 0.035 0.000 1.126 436 R CA 1.821 57.944 56.100 0.038 0.000 0.963 436 R CB -0.312 30.011 30.300 0.037 0.000 0.858 436 R HN 0.588 nan 8.270 nan 0.000 0.435 437 N N 0.954 119.672 118.700 0.030 0.000 2.188 437 N HA -0.177 4.570 4.740 0.011 0.000 0.184 437 N C 1.564 177.093 175.510 0.031 0.000 1.018 437 N CA 1.174 54.241 53.050 0.028 0.000 0.858 437 N CB -0.181 38.320 38.487 0.024 0.000 0.989 437 N HN 0.112 nan 8.380 nan 0.000 0.426 438 K N 0.792 121.211 120.400 0.030 0.000 2.057 438 K HA 0.083 4.410 4.320 0.011 0.000 0.206 438 K C 1.810 178.436 176.600 0.043 0.000 1.050 438 K CA 0.882 57.189 56.287 0.032 0.000 0.935 438 K CB -0.217 32.298 32.500 0.025 0.000 0.715 438 K HN -0.031 nan 8.250 nan 0.000 0.439 439 M N 0.842 120.468 119.600 0.044 0.000 2.159 439 M HA -0.128 4.359 4.480 0.011 0.000 0.263 439 M C 2.072 178.405 176.300 0.055 0.000 1.063 439 M CA 1.576 56.908 55.300 0.053 0.000 1.110 439 M CB -0.765 31.868 32.600 0.054 0.000 1.374 439 M HN 0.223 nan 8.290 nan 0.000 0.411 440 K N 0.360 120.788 120.400 0.046 0.000 2.032 440 K HA -0.213 4.114 4.320 0.011 0.000 0.209 440 K C 1.993 178.622 176.600 0.048 0.000 1.048 440 K CA 1.604 57.916 56.287 0.041 0.000 0.927 440 K CB -0.149 32.370 32.500 0.033 0.000 0.712 440 K HN 0.300 nan 8.250 nan 0.000 0.441 441 E N 0.713 120.944 120.200 0.052 0.000 2.058 441 E HA -0.216 4.141 4.350 0.011 0.000 0.194 441 E C 2.033 178.688 176.600 0.093 0.000 0.997 441 E CA 1.354 57.791 56.400 0.063 0.000 0.801 441 E CB -0.074 29.661 29.700 0.058 0.000 0.746 441 E HN 0.387 nan 8.360 nan 0.000 0.450 442 L N 0.599 121.887 121.223 0.108 0.000 2.156 442 L HA -0.112 4.235 4.340 0.011 0.000 0.208 442 L C 2.831 179.806 176.870 0.176 0.000 1.095 442 L CA 0.936 55.887 54.840 0.185 0.000 0.770 442 L CB -0.362 41.798 42.059 0.169 0.000 0.914 442 L HN 0.099 nan 8.230 nan 0.000 0.439 443 K N 0.745 121.205 120.400 0.099 0.000 2.057 443 K HA -0.231 4.095 4.320 0.011 0.000 0.207 443 K C 1.903 178.516 176.600 0.023 0.000 1.049 443 K CA 1.678 57.997 56.287 0.053 0.000 0.931 443 K CB 0.101 32.624 32.500 0.037 0.000 0.714 443 K HN 0.222 nan 8.250 nan 0.000 0.440 444 E N 0.017 120.239 120.200 0.037 0.000 2.077 444 E HA -0.146 4.211 4.350 0.011 0.000 0.193 444 E C 1.816 178.427 176.600 0.018 0.000 0.989 444 E CA 1.365 57.779 56.400 0.024 0.000 0.800 444 E CB -0.102 29.619 29.700 0.034 0.000 0.746 444 E HN 0.442 nan 8.360 nan 0.000 0.452 445 A N 0.868 123.727 122.820 0.064 0.000 1.930 445 A HA -0.042 4.285 4.320 0.011 0.000 0.217 445 A C 2.341 179.825 177.584 -0.166 0.000 1.175 445 A CA 1.499 53.586 52.037 0.082 0.000 0.627 445 A CB -0.686 18.496 19.000 0.303 0.000 0.815 445 A HN 0.293 nan 8.150 nan 0.000 0.443 446 A N -0.919 121.720 122.820 -0.303 0.000 1.940 446 A HA -0.232 4.095 4.320 0.011 0.000 0.219 446 A C 2.401 179.779 177.584 -0.345 0.000 1.176 446 A CA 1.784 53.434 52.037 -0.646 0.000 0.631 446 A CB -1.386 17.404 19.000 -0.350 0.000 0.814 446 A HN 0.853 nan 8.150 nan 0.000 0.446 447 C N -0.638 118.561 119.300 -0.169 0.000 2.453 447 C HA -0.031 4.436 4.460 0.011 0.000 0.277 447 C C 2.751 177.688 174.990 -0.088 0.000 1.262 447 C CA 1.383 60.339 59.018 -0.103 0.000 1.718 447 C CB -1.211 26.496 27.740 -0.056 0.000 2.031 447 C HN 0.686 nan 8.230 nan 0.000 0.480 448 R N 0.547 121.006 120.500 -0.068 0.000 2.113 448 R HA -0.157 4.190 4.340 0.011 0.000 0.244 448 R C 2.070 178.349 176.300 -0.034 0.000 1.142 448 R CA 2.791 58.873 56.100 -0.030 0.000 0.953 448 R CB -0.401 29.904 30.300 0.009 0.000 0.860 448 R HN 0.650 nan 8.270 nan 0.000 0.438 449 V N -1.509 118.358 119.914 -0.079 0.000 2.970 449 V HA -0.027 4.100 4.120 0.011 0.000 0.260 449 V C 1.712 177.791 176.094 -0.024 0.000 1.100 449 V CA 1.295 63.575 62.300 -0.033 0.000 1.122 449 V CB -0.280 31.522 31.823 -0.035 0.000 0.721 449 V HN 0.236 nan 8.190 nan 0.000 0.483 450 L N -0.503 120.687 121.223 -0.055 0.000 2.640 450 L HA 0.282 4.629 4.340 0.011 0.000 0.230 450 L C 1.213 178.080 176.870 -0.007 0.000 1.123 450 L CA -0.071 54.758 54.840 -0.018 0.000 0.900 450 L CB -0.140 41.903 42.059 -0.027 0.000 1.146 450 L HN 0.223 nan 8.230 nan 0.000 0.484 451 K N 0.435 120.828 120.400 -0.012 0.000 2.234 451 K HA -0.043 4.284 4.320 0.011 0.000 0.251 451 K C 0.428 177.030 176.600 0.002 0.000 1.011 451 K CA -0.380 55.903 56.287 -0.007 0.000 0.889 451 K CB 0.626 33.121 32.500 -0.007 0.000 1.011 451 K HN -0.099 nan 8.250 nan 0.000 0.505 452 D N 1.028 121.427 120.400 -0.002 0.000 2.182 452 D HA -0.156 4.491 4.640 0.011 0.000 0.201 452 D C 0.698 177.003 176.300 0.009 0.000 0.986 452 D CA 1.627 55.627 54.000 -0.000 0.000 0.847 452 D CB 0.002 40.797 40.800 -0.009 0.000 0.942 452 D HN 0.485 nan 8.370 nan 0.000 0.467 453 D N -0.607 119.797 120.400 0.007 0.000 2.593 453 D HA 0.211 4.858 4.640 0.011 0.000 0.241 453 D C 0.348 176.654 176.300 0.010 0.000 1.257 453 D CA -0.195 53.810 54.000 0.009 0.000 0.828 453 D CB 0.208 41.010 40.800 0.003 0.000 1.049 453 D HN -0.014 nan 8.370 nan 0.000 0.490 454 G N -0.672 108.136 108.800 0.014 0.000 2.539 454 G HA2 0.221 4.188 3.960 0.011 0.000 0.258 454 G HA3 0.221 4.188 3.960 0.011 0.000 0.258 454 G C 1.382 176.302 174.900 0.034 0.000 1.202 454 G CA 0.123 45.235 45.100 0.020 0.000 0.851 454 G HN 0.197 nan 8.290 nan 0.000 0.556 455 T N -1.140 113.440 114.554 0.043 0.000 2.788 455 T HA -0.146 4.211 4.350 0.011 0.000 0.268 455 T C 2.354 177.110 174.700 0.093 0.000 1.044 455 T CA 1.776 63.906 62.100 0.049 0.000 1.139 455 T CB -0.207 68.684 68.868 0.038 0.000 0.867 455 T HN 0.275 nan 8.240 nan 0.000 0.454 456 S N 1.084 116.853 115.700 0.116 0.000 2.387 456 S HA -0.041 4.436 4.470 0.011 0.000 0.226 456 S C 2.340 177.012 174.600 0.120 0.000 1.026 456 S CA 1.320 59.604 58.200 0.140 0.000 0.972 456 S CB -0.717 62.574 63.200 0.152 0.000 0.814 456 S HN 0.645 nan 8.310 nan 0.000 0.477 457 T N 2.377 116.986 114.554 0.093 0.000 2.746 457 T HA -0.051 4.306 4.350 0.011 0.000 0.267 457 T C 1.760 176.513 174.700 0.089 0.000 1.039 457 T CA 1.097 63.255 62.100 0.097 0.000 1.142 457 T CB -0.169 68.741 68.868 0.069 0.000 0.866 457 T HN 0.380 nan 8.240 nan 0.000 0.444 458 K N 1.064 121.504 120.400 0.067 0.000 2.097 458 K HA 0.002 4.329 4.320 0.011 0.000 0.206 458 K C 2.626 179.259 176.600 0.055 0.000 1.049 458 K CA 1.210 57.528 56.287 0.053 0.000 0.933 458 K CB -0.247 32.275 32.500 0.037 0.000 0.717 458 K HN 0.279 nan 8.250 nan 0.000 0.442 459 A N 1.335 124.208 122.820 0.087 0.000 1.898 459 A HA -0.136 4.191 4.320 0.011 0.000 0.216 459 A C 2.089 179.674 177.584 0.001 0.000 1.181 459 A CA 1.052 53.171 52.037 0.137 0.000 0.620 459 A CB -0.475 18.656 19.000 0.218 0.000 0.819 459 A HN 0.222 nan 8.150 nan 0.000 0.442 460 L N 0.010 121.235 121.223 0.003 0.000 2.093 460 L HA -0.076 4.270 4.340 0.011 0.000 0.208 460 L C 2.465 179.155 176.870 -0.299 0.000 1.085 460 L CA 2.419 57.194 54.840 -0.108 0.000 0.755 460 L CB -0.611 41.483 42.059 0.058 0.000 0.904 460 L HN 0.286 nan 8.230 nan 0.000 0.435 461 S N -0.432 115.186 115.700 -0.137 0.000 2.368 461 S HA -0.149 4.328 4.470 0.011 0.000 0.225 461 S C 1.935 176.404 174.600 -0.218 0.000 1.030 461 S CA 1.566 59.686 58.200 -0.133 0.000 0.999 461 S CB -0.441 62.805 63.200 0.077 0.000 0.844 461 S HN 0.452 nan 8.310 nan 0.000 0.459 462 L N 0.960 122.077 121.223 -0.177 0.000 2.042 462 L HA -0.114 4.233 4.340 0.011 0.000 0.210 462 L C 2.339 178.975 176.870 -0.391 0.000 1.076 462 L CA 0.980 55.712 54.840 -0.179 0.000 0.749 462 L CB -0.712 41.325 42.059 -0.036 0.000 0.893 462 L HN 0.220 nan 8.230 nan 0.000 0.432 463 V N -0.041 119.471 119.914 -0.670 0.000 2.307 463 V HA -0.266 3.861 4.120 0.011 0.000 0.245 463 V C 2.737 178.129 176.094 -1.170 0.000 1.045 463 V CA 1.802 63.458 62.300 -1.074 0.000 1.024 463 V CB -0.862 30.186 31.823 -1.292 0.000 0.651 463 V HN 0.477 nan 8.190 nan 0.000 0.449 464 A N -0.247 122.034 122.820 -0.898 0.000 1.933 464 A HA -0.197 4.130 4.320 0.011 0.000 0.218 464 A C 2.161 179.579 177.584 -0.276 0.000 1.175 464 A CA 2.043 53.721 52.037 -0.597 0.000 0.628 464 A CB -0.568 18.001 19.000 -0.718 0.000 0.814 464 A HN 0.454 nan 8.150 nan 0.000 0.444 465 L N -0.154 120.919 121.223 -0.249 0.000 2.046 465 L HA -0.136 4.211 4.340 0.011 0.000 0.208 465 L C 2.218 179.051 176.870 -0.062 0.000 1.077 465 L CA 2.187 56.968 54.840 -0.099 0.000 0.747 465 L CB -0.490 41.523 42.059 -0.078 0.000 0.896 465 L HN 0.324 nan 8.230 nan 0.000 0.432 466 K N -1.393 118.923 120.400 -0.141 0.000 2.063 466 K HA -0.223 4.104 4.320 0.011 0.000 0.208 466 K C 1.954 178.638 176.600 0.140 0.000 1.048 466 K CA 1.877 58.144 56.287 -0.033 0.000 0.928 466 K CB -0.381 32.052 32.500 -0.113 0.000 0.713 466 K HN 0.378 nan 8.250 nan 0.000 0.442 467 W N 1.503 122.756 121.300 -0.077 0.000 2.381 467 W HA -0.051 4.616 4.660 0.011 0.000 0.301 467 W C 1.866 178.382 176.519 -0.006 0.000 1.205 467 W CA 0.615 57.912 57.345 -0.080 0.000 1.285 467 W CB -0.633 28.715 29.460 -0.186 0.000 1.133 467 W HN 0.064 nan 8.180 nan 0.000 0.521 468 K N 0.057 120.579 120.400 0.203 0.000 2.097 468 K HA -0.098 4.229 4.320 0.011 0.000 0.206 468 K C 2.256 178.925 176.600 0.116 0.000 1.049 468 K CA 1.688 58.051 56.287 0.127 0.000 0.933 468 K CB -0.511 32.037 32.500 0.080 0.000 0.717 468 K HN 0.001 nan 8.250 nan 0.000 0.442 469 A N 1.243 124.134 122.820 0.118 0.000 1.898 469 A HA -0.215 4.112 4.320 0.011 0.000 0.216 469 A C 2.094 179.755 177.584 0.128 0.000 1.181 469 A CA 1.453 53.550 52.037 0.100 0.000 0.620 469 A CB -0.769 18.283 19.000 0.086 0.000 0.819 469 A HN 0.366 nan 8.150 nan 0.000 0.442 470 H N 0.100 119.226 119.070 0.094 0.000 2.319 470 H HA -0.154 4.409 4.556 0.012 0.000 0.299 470 H C 2.103 177.466 175.328 0.059 0.000 1.092 470 H CA 2.220 58.322 56.048 0.091 0.000 1.302 470 H CB -0.022 29.823 29.762 0.138 0.000 1.373 470 H HN 0.409 nan 8.280 nan 0.000 0.497 471 K N 1.381 121.907 120.400 0.209 0.000 2.026 471 K HA -0.125 4.202 4.320 0.011 0.000 0.208 471 K C 2.423 179.045 176.600 0.036 0.000 1.048 471 K CA 1.609 57.965 56.287 0.115 0.000 0.929 471 K CB -0.292 32.266 32.500 0.097 0.000 0.713 471 K HN 0.184 nan 8.250 nan 0.000 0.439 472 K N 0.223 120.645 120.400 0.038 0.000 2.032 472 K HA -0.194 4.132 4.320 0.011 0.000 0.209 472 K C 1.586 178.179 176.600 -0.012 0.000 1.048 472 K CA 1.717 58.013 56.287 0.015 0.000 0.927 472 K CB -0.068 32.446 32.500 0.023 0.000 0.712 472 K HN 0.133 nan 8.250 nan 0.000 0.441 473 E N 0.939 121.117 120.200 -0.036 0.000 2.072 473 E HA -0.174 4.183 4.350 0.011 0.000 0.191 473 E C 2.015 178.565 176.600 -0.082 0.000 0.985 473 E CA 0.664 57.027 56.400 -0.063 0.000 0.801 473 E CB -0.349 29.299 29.700 -0.088 0.000 0.750 473 E HN 0.257 nan 8.360 nan 0.000 0.452 474 L N 1.661 122.814 121.223 -0.117 0.000 2.046 474 L HA -0.127 4.220 4.340 0.011 0.000 0.208 474 L C 1.859 178.705 176.870 -0.040 0.000 1.077 474 L CA 1.752 56.535 54.840 -0.097 0.000 0.747 474 L CB -0.225 41.776 42.059 -0.096 0.000 0.896 474 L HN -0.067 nan 8.230 nan 0.000 0.432 475 E N 0.140 120.326 120.200 -0.023 0.000 2.358 475 E HA -0.102 4.255 4.350 0.011 0.000 0.195 475 E C 0.818 177.412 176.600 -0.010 0.000 1.010 475 E CA 0.302 56.697 56.400 -0.009 0.000 0.856 475 E CB -0.129 29.570 29.700 -0.001 0.000 0.795 475 E HN 0.772 nan 8.360 nan 0.000 0.504 476 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 476 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 476 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 476 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 476 Q HN 0.000 nan 8.270 nan 0.000 0.481