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 3ei9_1_A DATA FIRST_RESID 19 DATA SEQUENCE EYKTKVSRNS NMSKLQAGYL FPEIARRRSA HLLKYPDAQV ISLGIGDTTE DATA SEQUENCE PIPEVITSAM AKKAHELSTI EGYSGYGAEQ GAKPLRAAIA KTFYGGLGIG DATA SEQUENCE DDDVFVSDGA KCDISRLQVM FGSNVTIAVQ DPSYPAYVDS SVIMGQTGQF DATA SEQUENCE NTDVQKYGNI EYMRCTPENG FFPDLSTVGR TDIIFFCSPN NPTGAAATRE DATA SEQUENCE QLTQLVEFAK KNGSIIVYDS AYAMYMSDDN PRSIFEIPGA EEVAMETASF DATA SEQUENCE SNYAGFTGVR LGWTVIPKKL LYSDGFPVAK DFNRIICTCF NGASNISQAG DATA SEQUENCE ALACLTPEGL EAMHKVIGFY KENTNIIIDT FTSLGYDVYG GKNAPYVWVH DATA SEQUENCE FPNQSSWDVF AEILEKTHVV TTPGSGFGPG GEGFVRVSAF GHRENILEAC DATA SEQUENCE RRFKQLYKHH HH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.643 176.600 0.072 0.000 1.382 19 E CA 0.000 56.434 56.400 0.057 0.000 0.976 19 E CB 0.000 29.724 29.700 0.041 0.000 0.812 20 Y N 2.464 122.764 120.300 0.000 0.000 2.411 20 Y HA 0.371 4.921 4.550 -0.001 0.000 0.333 20 Y C -0.628 175.272 175.900 0.000 0.000 1.186 20 Y CA 0.647 58.747 58.100 0.000 0.000 1.381 20 Y CB 0.892 39.352 38.460 0.001 0.000 1.273 20 Y HN 0.485 nan 8.280 nan 0.000 0.546 21 K N 3.406 123.375 120.400 -0.718 0.000 2.426 21 K HA 0.325 4.644 4.320 -0.001 0.000 0.251 21 K C -0.354 175.802 176.600 -0.741 0.000 0.941 21 K CA -0.901 55.099 56.287 -0.477 0.000 0.808 21 K CB 1.735 34.081 32.500 -0.257 0.000 1.265 21 K HN 0.760 nan 8.250 nan 0.000 0.432 22 T N -1.196 113.198 114.554 -0.267 0.000 2.698 22 T HA 0.143 4.493 4.350 -0.001 0.000 0.295 22 T C 0.571 175.194 174.700 -0.128 0.000 1.007 22 T CA -0.245 61.787 62.100 -0.113 0.000 0.980 22 T CB 0.488 69.382 68.868 0.043 0.000 1.036 22 T HN 0.512 nan 8.240 nan 0.000 0.526 23 K N 0.123 120.491 120.400 -0.054 0.000 2.437 23 K HA 0.320 4.639 4.320 -0.001 0.000 0.205 23 K C -0.463 176.125 176.600 -0.021 0.000 1.026 23 K CA -0.255 56.005 56.287 -0.044 0.000 1.153 23 K CB 0.464 32.949 32.500 -0.025 0.000 0.863 23 K HN 0.331 nan 8.250 nan 0.000 0.502 24 V N 1.855 121.761 119.914 -0.013 0.000 2.461 24 V HA 0.073 4.193 4.120 -0.001 0.000 0.275 24 V C 0.338 176.426 176.094 -0.010 0.000 1.047 24 V CA -0.457 61.840 62.300 -0.004 0.000 0.955 24 V CB 1.392 33.219 31.823 0.007 0.000 0.988 24 V HN 0.153 nan 8.190 nan 0.000 0.471 25 S N 5.008 120.703 115.700 -0.008 0.000 2.531 25 S HA 0.253 4.722 4.470 -0.001 0.000 0.279 25 S C 0.448 175.045 174.600 -0.005 0.000 1.305 25 S CA -0.371 57.825 58.200 -0.008 0.000 1.058 25 S CB 0.217 63.414 63.200 -0.005 0.000 0.899 25 S HN 0.716 nan 8.310 nan 0.000 0.493 26 R N 2.534 123.031 120.500 -0.006 0.000 2.638 26 R HA -0.058 4.282 4.340 -0.001 0.000 0.268 26 R C 0.280 176.579 176.300 -0.001 0.000 1.006 26 R CA -0.186 55.912 56.100 -0.004 0.000 1.088 26 R CB 0.219 30.517 30.300 -0.004 0.000 0.950 26 R HN 0.556 nan 8.270 nan 0.000 0.419 27 N N 1.792 120.491 118.700 -0.001 0.000 2.414 27 N HA -0.096 4.644 4.740 -0.001 0.000 0.268 27 N C 0.690 176.201 175.510 0.002 0.000 1.286 27 N CA 0.728 53.778 53.050 -0.000 0.000 0.896 27 N CB 0.913 39.398 38.487 -0.003 0.000 1.093 27 N HN 0.631 nan 8.380 nan 0.000 0.480 28 S N 3.263 118.967 115.700 0.005 0.000 2.442 28 S HA -0.112 4.357 4.470 -0.001 0.000 0.236 28 S C 1.259 175.868 174.600 0.015 0.000 1.007 28 S CA 0.584 58.791 58.200 0.011 0.000 0.965 28 S CB -0.090 63.118 63.200 0.014 0.000 0.773 28 S HN 0.588 nan 8.310 nan 0.000 0.504 29 N N 1.518 120.222 118.700 0.007 0.000 2.216 29 N HA 0.077 4.816 4.740 -0.001 0.000 0.183 29 N C 1.599 177.104 175.510 -0.008 0.000 1.017 29 N CA 1.212 54.262 53.050 -0.000 0.000 0.861 29 N CB -0.400 38.081 38.487 -0.011 0.000 0.986 29 N HN 0.371 nan 8.380 nan 0.000 0.428 30 M N 0.775 120.370 119.600 -0.009 0.000 2.159 30 M HA 0.011 4.491 4.480 -0.001 0.000 0.263 30 M C 1.935 178.236 176.300 0.002 0.000 1.063 30 M CA 0.913 56.207 55.300 -0.012 0.000 1.110 30 M CB -1.245 31.348 32.600 -0.012 0.000 1.374 30 M HN -0.033 nan 8.290 nan 0.000 0.411 31 S N 0.526 116.232 115.700 0.011 0.000 2.419 31 S HA -0.108 4.362 4.470 -0.001 0.000 0.233 31 S C 1.839 176.465 174.600 0.043 0.000 1.016 31 S CA 1.030 59.242 58.200 0.019 0.000 0.974 31 S CB -0.217 62.995 63.200 0.019 0.000 0.786 31 S HN 0.491 nan 8.310 nan 0.000 0.492 32 K N 0.641 121.078 120.400 0.062 0.000 2.217 32 K HA 0.077 4.397 4.320 -0.001 0.000 0.202 32 K C 0.203 176.925 176.600 0.204 0.000 1.051 32 K CA 0.345 56.713 56.287 0.136 0.000 0.952 32 K CB -0.255 32.328 32.500 0.139 0.000 0.736 32 K HN 0.326 nan 8.250 nan 0.000 0.453 33 L N 2.050 123.336 121.223 0.105 0.000 2.490 33 L HA -0.065 4.274 4.340 -0.001 0.000 0.274 33 L C 1.547 178.436 176.870 0.032 0.000 1.201 33 L CA -0.270 54.633 54.840 0.104 0.000 0.869 33 L CB 0.509 42.576 42.059 0.013 0.000 1.123 33 L HN 0.108 nan 8.230 nan 0.000 0.484 34 Q N 2.398 122.166 119.800 -0.053 0.000 2.187 34 Q HA 0.158 4.498 4.340 -0.001 0.000 0.199 34 Q C 0.361 176.237 176.000 -0.207 0.000 0.957 34 Q CA 0.982 56.617 55.803 -0.280 0.000 0.857 34 Q CB 0.333 28.606 28.738 -0.774 0.000 0.929 34 Q HN 0.801 nan 8.270 nan 0.000 0.453 35 A N -1.383 121.346 122.820 -0.152 0.000 2.515 35 A HA 0.668 4.987 4.320 -0.001 0.000 0.299 35 A C -0.175 177.363 177.584 -0.077 0.000 1.179 35 A CA -0.261 51.697 52.037 -0.131 0.000 0.656 35 A CB 0.154 19.044 19.000 -0.183 0.000 1.306 35 A HN 0.148 nan 8.150 nan 0.000 0.459 36 G N -1.333 107.428 108.800 -0.066 0.000 2.634 36 G HA2 0.434 4.393 3.960 -0.001 0.000 0.255 36 G HA3 0.434 4.393 3.960 -0.001 0.000 0.255 36 G C -0.223 174.681 174.900 0.006 0.000 1.205 36 G CA -0.085 45.006 45.100 -0.015 0.000 0.884 36 G HN 0.924 nan 8.290 nan 0.000 0.549 37 Y N 0.324 120.569 120.300 -0.092 0.000 2.702 37 Y HA 0.053 4.603 4.550 -0.000 0.000 0.336 37 Y C 1.549 177.354 175.900 -0.158 0.000 1.235 37 Y CA -0.334 57.694 58.100 -0.120 0.000 1.492 37 Y CB 1.015 39.430 38.460 -0.074 0.000 1.308 37 Y HN 0.366 nan 8.280 nan 0.000 0.589 38 L N 4.806 125.512 121.223 -0.862 0.000 2.013 38 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 38 L C 1.663 178.098 176.870 -0.725 0.000 1.073 38 L CA 1.995 56.317 54.840 -0.863 0.000 0.753 38 L CB -0.893 40.364 42.059 -1.336 0.000 0.890 38 L HN 0.724 nan 8.230 nan 0.000 0.432 39 F N -0.340 119.328 119.950 -0.470 0.000 2.163 39 F HA 0.016 4.543 4.527 -0.001 0.000 0.297 39 F C -0.180 175.597 175.800 -0.038 0.000 1.094 39 F CA 1.058 58.945 58.000 -0.187 0.000 1.290 39 F CB -2.357 36.578 39.000 -0.108 0.000 1.017 39 F HN 0.174 nan 8.300 nan 0.000 0.483 40 P HA -0.206 nan 4.420 nan 0.000 0.216 40 P C 1.427 178.762 177.300 0.059 0.000 1.150 40 P CA 1.616 64.789 63.100 0.122 0.000 0.837 40 P CB 0.018 31.797 31.700 0.132 0.000 0.786 41 E N -0.139 120.057 120.200 -0.007 0.000 2.077 41 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 41 E C 1.896 178.512 176.600 0.027 0.000 0.989 41 E CA 1.214 57.599 56.400 -0.025 0.000 0.800 41 E CB -1.015 28.632 29.700 -0.088 0.000 0.746 41 E HN 0.028 nan 8.360 nan 0.000 0.452 42 I N 0.955 121.541 120.570 0.027 0.000 2.226 42 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 42 I C 2.361 178.590 176.117 0.186 0.000 1.100 42 I CA 1.348 62.699 61.300 0.086 0.000 1.374 42 I CB -1.652 36.373 38.000 0.042 0.000 1.057 42 I HN 0.227 nan 8.210 nan 0.000 0.413 43 A N 0.745 123.659 122.820 0.155 0.000 1.940 43 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 43 A C 2.551 180.217 177.584 0.138 0.000 1.176 43 A CA 1.786 53.914 52.037 0.152 0.000 0.631 43 A CB -0.711 18.368 19.000 0.131 0.000 0.814 43 A HN 0.361 nan 8.150 nan 0.000 0.446 44 R N -0.506 120.061 120.500 0.111 0.000 2.081 44 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 44 R C 2.350 178.726 176.300 0.127 0.000 1.131 44 R CA 1.644 57.799 56.100 0.092 0.000 0.960 44 R CB -0.210 30.120 30.300 0.049 0.000 0.856 44 R HN 0.531 nan 8.270 nan 0.000 0.436 45 R N -0.346 120.259 120.500 0.175 0.000 2.115 45 R HA -0.067 4.272 4.340 -0.001 0.000 0.230 45 R C 2.473 178.940 176.300 0.279 0.000 1.111 45 R CA 1.257 57.510 56.100 0.254 0.000 0.976 45 R CB -0.271 30.271 30.300 0.403 0.000 0.870 45 R HN 0.201 nan 8.270 nan 0.000 0.445 46 R N 0.434 121.096 120.500 0.269 0.000 2.081 46 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 46 R C 1.923 178.358 176.300 0.225 0.000 1.131 46 R CA 1.872 58.116 56.100 0.240 0.000 0.960 46 R CB -0.067 30.357 30.300 0.207 0.000 0.856 46 R HN 0.092 nan 8.270 nan 0.000 0.436 47 S N 0.528 116.331 115.700 0.171 0.000 2.356 47 S HA -0.132 4.338 4.470 -0.001 0.000 0.223 47 S C 2.005 176.679 174.600 0.124 0.000 1.032 47 S CA 1.198 59.477 58.200 0.131 0.000 1.005 47 S CB -0.248 63.010 63.200 0.097 0.000 0.867 47 S HN 0.570 nan 8.310 nan 0.000 0.449 48 A N 1.108 124.008 122.820 0.132 0.000 1.908 48 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 48 A C 1.869 179.533 177.584 0.132 0.000 1.181 48 A CA 2.206 54.308 52.037 0.109 0.000 0.627 48 A CB -1.028 18.037 19.000 0.108 0.000 0.818 48 A HN 0.659 nan 8.150 nan 0.000 0.445 49 H N -0.432 118.710 119.070 0.120 0.000 2.353 49 H HA 0.007 4.562 4.556 -0.000 0.000 0.300 49 H C 1.710 177.146 175.328 0.179 0.000 1.090 49 H CA 1.874 58.027 56.048 0.174 0.000 1.327 49 H CB -0.227 29.650 29.762 0.190 0.000 1.383 49 H HN 0.370 nan 8.280 nan 0.000 0.508 50 L N -0.604 120.699 121.223 0.133 0.000 2.201 50 L HA -0.131 4.209 4.340 -0.001 0.000 0.212 50 L C 1.897 178.760 176.870 -0.012 0.000 1.105 50 L CA 0.196 55.069 54.840 0.056 0.000 0.775 50 L CB -0.164 41.954 42.059 0.098 0.000 0.913 50 L HN 0.306 nan 8.230 nan 0.000 0.440 51 L N -0.058 121.158 121.223 -0.013 0.000 2.093 51 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 51 L C 2.463 179.258 176.870 -0.124 0.000 1.085 51 L CA 1.688 56.500 54.840 -0.047 0.000 0.755 51 L CB -0.845 41.199 42.059 -0.026 0.000 0.904 51 L HN 0.201 nan 8.230 nan 0.000 0.435 52 K N -1.438 118.841 120.400 -0.201 0.000 2.103 52 K HA -0.126 4.194 4.320 -0.001 0.000 0.204 52 K C -0.227 175.977 176.600 -0.661 0.000 1.052 52 K CA 0.973 57.000 56.287 -0.433 0.000 0.945 52 K CB 0.145 32.348 32.500 -0.495 0.000 0.722 52 K HN 0.201 nan 8.250 nan 0.000 0.443 53 Y N -0.065 120.102 120.300 -0.223 0.000 2.748 53 Y HA 0.281 4.830 4.550 -0.000 0.000 0.359 53 Y C -2.185 173.615 175.900 -0.167 0.000 1.030 53 Y CA -2.477 55.500 58.100 -0.205 0.000 1.169 53 Y CB 1.552 39.841 38.460 -0.285 0.000 1.127 53 Y HN 0.103 nan 8.280 nan 0.000 0.644 54 P HA -0.112 nan 4.420 nan 0.000 0.220 54 P C 0.632 177.925 177.300 -0.011 0.000 1.148 54 P CA 1.526 64.618 63.100 -0.014 0.000 0.803 54 P CB 0.479 32.167 31.700 -0.020 0.000 0.782 55 D N -1.162 119.230 120.400 -0.014 0.000 2.339 55 D HA 0.135 4.775 4.640 -0.001 0.000 0.217 55 D C 0.755 176.999 176.300 -0.093 0.000 1.050 55 D CA 0.083 54.062 54.000 -0.034 0.000 0.856 55 D CB -0.225 40.563 40.800 -0.021 0.000 0.922 55 D HN 0.065 nan 8.370 nan 0.000 0.518 56 A N 1.065 123.795 122.820 -0.150 0.000 2.511 56 A HA 0.062 4.382 4.320 -0.001 0.000 0.242 56 A C 0.598 178.066 177.584 -0.193 0.000 1.069 56 A CA 0.006 51.822 52.037 -0.369 0.000 0.763 56 A CB 0.308 19.016 19.000 -0.487 0.000 1.001 56 A HN -0.049 nan 8.150 nan 0.000 0.498 57 Q N 2.424 122.108 119.800 -0.194 0.000 2.566 57 Q HA 0.239 4.579 4.340 -0.001 0.000 0.221 57 Q C -0.593 175.401 176.000 -0.009 0.000 1.195 57 Q CA -0.210 55.557 55.803 -0.061 0.000 0.967 57 Q CB 0.615 29.330 28.738 -0.037 0.000 1.337 57 Q HN 0.494 nan 8.270 nan 0.000 0.553 58 V N 3.877 123.809 119.914 0.031 0.000 2.572 58 V HA 0.196 4.316 4.120 -0.001 0.000 0.291 58 V C 0.524 176.652 176.094 0.057 0.000 1.039 58 V CA 0.075 62.423 62.300 0.079 0.000 1.055 58 V CB 0.621 32.514 31.823 0.117 0.000 0.969 58 V HN 0.527 nan 8.190 nan 0.000 0.482 59 I N 3.875 124.471 120.570 0.043 0.000 2.389 59 I HA 0.300 4.470 4.170 -0.001 0.000 0.288 59 I C 0.183 176.332 176.117 0.054 0.000 0.999 59 I CA -0.033 61.289 61.300 0.037 0.000 1.129 59 I CB 1.870 39.871 38.000 0.002 0.000 1.288 59 I HN 0.583 nan 8.210 nan 0.000 0.444 60 S N 7.182 122.927 115.700 0.074 0.000 2.410 60 S HA 0.509 4.979 4.470 -0.001 0.000 0.304 60 S C 0.114 174.786 174.600 0.120 0.000 1.095 60 S CA -0.498 57.763 58.200 0.102 0.000 1.089 60 S CB 0.251 63.514 63.200 0.105 0.000 0.968 60 S HN 0.573 nan 8.310 nan 0.000 0.480 61 L N 5.027 126.338 121.223 0.147 0.000 3.218 61 L HA 0.388 4.728 4.340 -0.001 0.000 0.279 61 L C 1.388 178.364 176.870 0.178 0.000 1.287 61 L CA -0.471 54.468 54.840 0.165 0.000 1.024 61 L CB -0.083 42.100 42.059 0.208 0.000 1.409 61 L HN 0.801 nan 8.230 nan 0.000 0.580 62 G N 0.398 109.311 108.800 0.189 0.000 2.722 62 G HA2 0.149 4.109 3.960 -0.001 0.000 0.201 62 G HA3 0.149 4.109 3.960 -0.001 0.000 0.201 62 G C 0.431 175.453 174.900 0.203 0.000 1.926 62 G CA -0.423 44.819 45.100 0.237 0.000 0.872 62 G HN 0.106 nan 8.290 nan 0.000 0.581 63 I N 2.155 122.818 120.570 0.154 0.000 2.880 63 I HA 0.205 4.374 4.170 -0.001 0.000 0.296 63 I C 1.195 177.286 176.117 -0.043 0.000 1.220 63 I CA 0.180 61.384 61.300 -0.161 0.000 1.435 63 I CB 0.726 38.556 38.000 -0.284 0.000 1.339 63 I HN 0.247 nan 8.210 nan 0.000 0.583 64 G N 6.237 114.993 108.800 -0.074 0.000 3.101 64 G HA2 0.044 4.003 3.960 -0.001 0.000 0.272 64 G HA3 0.044 4.003 3.960 -0.001 0.000 0.272 64 G C -0.421 174.629 174.900 0.250 0.000 0.801 64 G CA -0.251 44.982 45.100 0.222 0.000 1.978 64 G HN 0.702 nan 8.290 nan 0.000 0.591 65 D N 1.603 122.090 120.400 0.144 0.000 2.233 65 D HA 0.357 4.996 4.640 -0.001 0.000 0.240 65 D C 1.065 177.245 176.300 -0.199 0.000 1.074 65 D CA -0.355 53.618 54.000 -0.045 0.000 0.838 65 D CB 1.155 41.944 40.800 -0.019 0.000 1.124 65 D HN 0.249 nan 8.370 nan 0.000 0.475 66 T N 0.375 114.643 114.554 -0.476 0.000 2.900 66 T HA 0.262 4.612 4.350 -0.001 0.000 0.307 66 T C 1.229 175.871 174.700 -0.097 0.000 1.065 66 T CA -0.023 61.744 62.100 -0.555 0.000 1.105 66 T CB 1.044 69.665 68.868 -0.412 0.000 0.979 66 T HN 0.466 nan 8.240 nan 0.000 0.544 67 T N -2.551 112.067 114.554 0.106 0.000 2.954 67 T HA 0.211 4.561 4.350 -0.001 0.000 0.252 67 T C 0.230 175.055 174.700 0.209 0.000 0.983 67 T CA -0.437 61.727 62.100 0.106 0.000 0.941 67 T CB 0.282 69.146 68.868 -0.007 0.000 1.141 67 T HN 0.551 nan 8.240 nan 0.000 0.500 68 E N 2.959 123.329 120.200 0.284 0.000 2.319 68 E HA 0.496 4.845 4.350 -0.001 0.000 0.268 68 E C -2.505 174.156 176.600 0.100 0.000 1.050 68 E CA -2.480 54.002 56.400 0.137 0.000 0.878 68 E CB 0.326 29.954 29.700 -0.120 0.000 1.066 68 E HN 0.248 nan 8.360 nan 0.000 0.406 69 P HA 0.104 nan 4.420 nan 0.000 0.268 69 P C -0.032 177.309 177.300 0.067 0.000 1.208 69 P CA -0.005 63.128 63.100 0.054 0.000 0.777 69 P CB 0.406 32.118 31.700 0.021 0.000 0.875 70 I N 3.007 123.635 120.570 0.097 0.000 2.588 70 I HA 0.090 4.260 4.170 -0.001 0.000 0.283 70 I C -1.777 174.396 176.117 0.094 0.000 1.119 70 I CA -1.817 59.565 61.300 0.138 0.000 1.419 70 I CB -0.020 38.096 38.000 0.194 0.000 1.394 70 I HN 0.209 nan 8.210 nan 0.000 0.562 71 P HA -0.015 nan 4.420 nan 0.000 0.265 71 P C 0.311 177.648 177.300 0.062 0.000 1.187 71 P CA 0.126 63.261 63.100 0.060 0.000 0.766 71 P CB 0.492 32.229 31.700 0.061 0.000 0.820 72 E N 1.253 121.477 120.200 0.041 0.000 2.118 72 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 72 E C 1.700 178.325 176.600 0.041 0.000 0.992 72 E CA 0.887 57.309 56.400 0.037 0.000 0.804 72 E CB -0.264 29.451 29.700 0.025 0.000 0.741 72 E HN 0.237 nan 8.360 nan 0.000 0.458 73 V N 1.047 120.984 119.914 0.039 0.000 2.469 73 V HA -0.237 3.883 4.120 -0.001 0.000 0.251 73 V C 1.820 177.942 176.094 0.047 0.000 1.064 73 V CA 1.559 63.881 62.300 0.036 0.000 1.066 73 V CB -0.162 31.678 31.823 0.029 0.000 0.667 73 V HN 0.220 nan 8.190 nan 0.000 0.461 74 I N 0.317 120.928 120.570 0.069 0.000 2.339 74 I HA -0.117 4.052 4.170 -0.001 0.000 0.245 74 I C 2.669 178.848 176.117 0.104 0.000 1.096 74 I CA 1.571 62.933 61.300 0.103 0.000 1.408 74 I CB -0.623 37.469 38.000 0.154 0.000 1.092 74 I HN 0.469 nan 8.210 nan 0.000 0.423 75 T N -2.266 112.341 114.554 0.089 0.000 2.833 75 T HA -0.182 4.167 4.350 -0.001 0.000 0.269 75 T C 2.033 176.749 174.700 0.027 0.000 1.054 75 T CA 1.531 63.661 62.100 0.050 0.000 1.135 75 T CB -0.518 68.373 68.868 0.038 0.000 0.869 75 T HN 0.240 nan 8.240 nan 0.000 0.466 76 S N 1.476 117.197 115.700 0.035 0.000 2.382 76 S HA 0.017 4.487 4.470 -0.001 0.000 0.228 76 S C 2.439 177.056 174.600 0.028 0.000 1.027 76 S CA 1.223 59.442 58.200 0.032 0.000 0.991 76 S CB -0.917 62.304 63.200 0.035 0.000 0.823 76 S HN 0.747 nan 8.310 nan 0.000 0.469 77 A N 1.285 124.123 122.820 0.030 0.000 1.930 77 A HA 0.038 4.358 4.320 -0.001 0.000 0.217 77 A C 2.256 179.844 177.584 0.007 0.000 1.175 77 A CA 1.470 53.521 52.037 0.023 0.000 0.627 77 A CB -0.559 18.458 19.000 0.027 0.000 0.815 77 A HN 0.633 nan 8.150 nan 0.000 0.443 78 M N -0.742 118.858 119.600 -0.001 0.000 2.156 78 M HA -0.093 4.387 4.480 -0.001 0.000 0.264 78 M C 2.583 178.840 176.300 -0.073 0.000 1.067 78 M CA 1.336 56.613 55.300 -0.037 0.000 1.131 78 M CB -0.450 32.117 32.600 -0.056 0.000 1.368 78 M HN 0.471 nan 8.290 nan 0.000 0.416 79 A N 0.581 123.357 122.820 -0.073 0.000 1.902 79 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 79 A C 2.165 179.655 177.584 -0.156 0.000 1.181 79 A CA 1.962 53.906 52.037 -0.154 0.000 0.623 79 A CB -0.695 18.257 19.000 -0.080 0.000 0.818 79 A HN 0.450 nan 8.150 nan 0.000 0.443 80 K N -0.277 120.123 120.400 -0.000 0.000 2.032 80 K HA -0.258 4.062 4.320 -0.001 0.000 0.209 80 K C 2.148 178.766 176.600 0.030 0.000 1.048 80 K CA 1.985 58.314 56.287 0.070 0.000 0.927 80 K CB -0.151 32.385 32.500 0.060 0.000 0.712 80 K HN 0.268 nan 8.250 nan 0.000 0.441 81 K N 0.732 121.124 120.400 -0.014 0.000 2.057 81 K HA -0.087 4.233 4.320 -0.001 0.000 0.207 81 K C 1.753 178.330 176.600 -0.039 0.000 1.049 81 K CA 1.648 57.922 56.287 -0.022 0.000 0.931 81 K CB -0.528 31.951 32.500 -0.034 0.000 0.714 81 K HN 0.266 nan 8.250 nan 0.000 0.440 82 A N 0.493 123.252 122.820 -0.101 0.000 1.883 82 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 82 A C 2.016 179.551 177.584 -0.081 0.000 1.186 82 A CA 1.839 53.797 52.037 -0.131 0.000 0.624 82 A CB -0.966 17.897 19.000 -0.228 0.000 0.822 82 A HN 0.488 nan 8.150 nan 0.000 0.444 83 H N -0.217 118.858 119.070 0.009 0.000 2.353 83 H HA -0.097 4.459 4.556 -0.001 0.000 0.300 83 H C 2.010 177.350 175.328 0.021 0.000 1.090 83 H CA 1.666 57.721 56.048 0.013 0.000 1.327 83 H CB -0.428 29.340 29.762 0.009 0.000 1.383 83 H HN 0.683 nan 8.280 nan 0.000 0.508 84 E N 0.474 120.754 120.200 0.134 0.000 2.160 84 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 84 E C 2.176 178.832 176.600 0.093 0.000 0.991 84 E CA 0.412 56.865 56.400 0.088 0.000 0.810 84 E CB -0.078 29.651 29.700 0.050 0.000 0.742 84 E HN 0.361 nan 8.360 nan 0.000 0.466 85 L N 0.350 121.626 121.223 0.089 0.000 2.456 85 L HA -0.084 4.256 4.340 -0.001 0.000 0.224 85 L C 1.917 178.908 176.870 0.202 0.000 1.148 85 L CA 0.406 55.339 54.840 0.155 0.000 0.825 85 L CB 0.046 42.167 42.059 0.105 0.000 0.937 85 L HN -0.013 nan 8.230 nan 0.000 0.450 86 S N -1.238 114.538 115.700 0.127 0.000 2.575 86 S HA 0.025 4.494 4.470 -0.001 0.000 0.215 86 S C 0.793 175.431 174.600 0.064 0.000 0.966 86 S CA 0.149 58.401 58.200 0.085 0.000 0.911 86 S CB -0.073 63.175 63.200 0.081 0.000 0.780 86 S HN 0.547 nan 8.310 nan 0.000 0.514 87 T N -1.617 112.988 114.554 0.086 0.000 2.918 87 T HA 0.583 4.933 4.350 -0.001 0.000 0.286 87 T C 1.225 175.973 174.700 0.079 0.000 1.026 87 T CA -0.770 61.367 62.100 0.062 0.000 1.031 87 T CB 0.913 69.814 68.868 0.056 0.000 1.046 87 T HN -0.028 nan 8.240 nan 0.000 0.479 88 I N 1.249 121.848 120.570 0.048 0.000 2.179 88 I HA -0.153 4.016 4.170 -0.001 0.000 0.242 88 I C 2.892 179.057 176.117 0.079 0.000 1.088 88 I CA 1.561 62.891 61.300 0.050 0.000 1.357 88 I CB -0.304 37.710 38.000 0.022 0.000 1.051 88 I HN 0.841 nan 8.210 nan 0.000 0.409 89 E N 1.215 121.449 120.200 0.058 0.000 2.150 89 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 89 E C 2.032 178.665 176.600 0.056 0.000 0.985 89 E CA 1.657 58.087 56.400 0.050 0.000 0.814 89 E CB -0.594 29.125 29.700 0.032 0.000 0.752 89 E HN 0.487 nan 8.360 nan 0.000 0.466 90 G N 0.007 108.849 108.800 0.069 0.000 2.838 90 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.210 90 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.210 90 G C 0.167 175.102 174.900 0.058 0.000 1.153 90 G CA -0.374 44.758 45.100 0.054 0.000 0.778 90 G HN 0.260 nan 8.290 nan 0.000 0.539 91 Y N 3.127 123.425 120.300 -0.003 0.000 2.511 91 Y HA 0.380 4.930 4.550 -0.001 0.000 0.332 91 Y C 0.315 176.206 175.900 -0.015 0.000 1.177 91 Y CA -0.636 57.457 58.100 -0.012 0.000 1.422 91 Y CB 0.805 39.255 38.460 -0.016 0.000 1.271 91 Y HN 0.097 nan 8.280 nan 0.000 0.550 92 S N 3.693 118.791 115.700 -1.004 0.000 2.541 92 S HA 0.810 5.279 4.470 -0.001 0.000 0.280 92 S C -0.080 173.907 174.600 -1.021 0.000 1.112 92 S CA -0.422 57.334 58.200 -0.739 0.000 0.925 92 S CB 1.597 64.600 63.200 -0.328 0.000 1.067 92 S HN 1.002 nan 8.310 nan 0.000 0.479 93 G N 0.618 109.096 108.800 -0.536 0.000 3.329 93 G HA2 0.454 4.414 3.960 -0.001 0.000 0.180 93 G HA3 0.454 4.414 3.960 -0.001 0.000 0.180 93 G C -0.844 173.920 174.900 -0.227 0.000 1.640 93 G CA -0.778 44.129 45.100 -0.322 0.000 1.018 93 G HN 0.633 nan 8.290 nan 0.000 0.581 94 Y N 1.181 121.445 120.300 -0.061 0.000 2.811 94 Y HA 0.351 4.900 4.550 -0.001 0.000 0.334 94 Y C 1.234 177.088 175.900 -0.077 0.000 1.247 94 Y CA 0.565 58.624 58.100 -0.067 0.000 1.526 94 Y CB 0.281 38.714 38.460 -0.045 0.000 1.284 94 Y HN 0.400 nan 8.280 nan 0.000 0.586 95 G N 1.235 110.095 108.800 0.101 0.000 2.437 95 G HA2 0.560 4.520 3.960 -0.001 0.000 0.319 95 G HA3 0.560 4.520 3.960 -0.001 0.000 0.319 95 G C -0.765 174.156 174.900 0.036 0.000 1.158 95 G CA -0.630 44.493 45.100 0.038 0.000 0.899 95 G HN 0.920 nan 8.290 nan 0.000 0.502 96 A N 0.604 123.437 122.820 0.021 0.000 2.584 96 A HA 0.211 4.531 4.320 -0.001 0.000 0.239 96 A C 1.221 178.818 177.584 0.022 0.000 1.043 96 A CA 0.425 52.470 52.037 0.013 0.000 0.756 96 A CB 0.043 19.051 19.000 0.013 0.000 0.963 96 A HN 0.764 nan 8.150 nan 0.000 0.511 97 E N 1.184 121.394 120.200 0.017 0.000 2.204 97 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 97 E C 1.792 178.498 176.600 0.177 0.000 0.990 97 E CA 1.627 58.052 56.400 0.041 0.000 0.821 97 E CB -0.040 29.685 29.700 0.043 0.000 0.750 97 E HN 0.833 nan 8.360 nan 0.000 0.477 98 Q N -0.507 119.383 119.800 0.150 0.000 2.369 98 Q HA 0.057 4.397 4.340 -0.001 0.000 0.206 98 Q C 0.317 176.406 176.000 0.147 0.000 0.963 98 Q CA 0.637 56.537 55.803 0.161 0.000 0.894 98 Q CB 0.279 28.997 28.738 -0.033 0.000 0.965 98 Q HN 0.272 nan 8.270 nan 0.000 0.475 99 G N -0.269 108.602 108.800 0.119 0.000 2.587 99 G HA2 0.005 3.964 3.960 -0.001 0.000 0.686 99 G HA3 0.005 3.964 3.960 -0.001 0.000 0.686 99 G C -0.816 174.120 174.900 0.059 0.000 1.236 99 G CA -0.697 44.472 45.100 0.115 0.000 0.820 99 G HN 0.302 nan 8.290 nan 0.000 0.645 100 A N 0.857 123.709 122.820 0.053 0.000 2.546 100 A HA 0.495 4.814 4.320 -0.001 0.000 0.243 100 A C 1.621 179.215 177.584 0.017 0.000 1.063 100 A CA 1.500 53.553 52.037 0.026 0.000 0.757 100 A CB 0.310 19.323 19.000 0.021 0.000 0.991 100 A HN 1.502 nan 8.150 nan 0.000 0.503 101 K N 2.603 123.004 120.400 0.002 0.000 2.044 101 K HA -0.136 4.183 4.320 -0.001 0.000 0.210 101 K C -1.003 175.593 176.600 -0.007 0.000 1.049 101 K CA 2.202 58.483 56.287 -0.009 0.000 0.927 101 K CB -0.755 31.735 32.500 -0.015 0.000 0.713 101 K HN 0.570 nan 8.250 nan 0.000 0.443 102 P HA -0.153 nan 4.420 nan 0.000 0.218 102 P C 1.118 178.418 177.300 -0.001 0.000 1.148 102 P CA 0.820 63.916 63.100 -0.006 0.000 0.822 102 P CB 0.066 31.762 31.700 -0.006 0.000 0.784 103 L N -0.347 120.884 121.223 0.014 0.000 2.072 103 L HA -0.026 4.313 4.340 -0.001 0.000 0.205 103 L C 2.295 179.181 176.870 0.027 0.000 1.079 103 L CA 1.692 56.550 54.840 0.030 0.000 0.752 103 L CB -0.851 41.244 42.059 0.060 0.000 0.906 103 L HN -0.232 nan 8.230 nan 0.000 0.436 104 R N -0.354 120.160 120.500 0.023 0.000 2.091 104 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 104 R C 2.223 178.517 176.300 -0.011 0.000 1.136 104 R CA 1.402 57.505 56.100 0.006 0.000 0.959 104 R CB -0.743 29.548 30.300 -0.015 0.000 0.856 104 R HN 0.526 nan 8.270 nan 0.000 0.437 105 A N 1.247 124.058 122.820 -0.014 0.000 1.902 105 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 105 A C 2.389 179.958 177.584 -0.024 0.000 1.181 105 A CA 1.616 53.642 52.037 -0.019 0.000 0.623 105 A CB -0.601 18.387 19.000 -0.021 0.000 0.818 105 A HN 0.399 nan 8.150 nan 0.000 0.443 106 A N -0.103 122.699 122.820 -0.029 0.000 1.902 106 A HA -0.068 4.252 4.320 -0.001 0.000 0.217 106 A C 2.121 179.656 177.584 -0.083 0.000 1.181 106 A CA 1.505 53.510 52.037 -0.054 0.000 0.623 106 A CB -0.590 18.387 19.000 -0.037 0.000 0.818 106 A HN 0.493 nan 8.150 nan 0.000 0.443 107 I N -0.288 120.248 120.570 -0.058 0.000 2.179 107 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 107 I C 2.987 179.146 176.117 0.069 0.000 1.088 107 I CA 1.061 62.311 61.300 -0.084 0.000 1.357 107 I CB -0.333 37.488 38.000 -0.298 0.000 1.051 107 I HN 0.358 nan 8.210 nan 0.000 0.409 108 A N 1.711 124.583 122.820 0.087 0.000 1.902 108 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 108 A C 2.340 180.010 177.584 0.143 0.000 1.181 108 A CA 2.230 54.382 52.037 0.192 0.000 0.623 108 A CB -0.574 18.468 19.000 0.069 0.000 0.818 108 A HN 0.561 nan 8.150 nan 0.000 0.443 109 K N -1.570 118.840 120.400 0.016 0.000 2.116 109 K HA -0.027 4.292 4.320 -0.001 0.000 0.203 109 K C 1.754 178.284 176.600 -0.117 0.000 1.052 109 K CA 1.671 57.939 56.287 -0.032 0.000 0.952 109 K CB -0.726 31.744 32.500 -0.050 0.000 0.729 109 K HN 0.233 nan 8.250 nan 0.000 0.446 110 T N 0.670 115.076 114.554 -0.247 0.000 2.737 110 T HA -0.030 4.319 4.350 -0.001 0.000 0.265 110 T C 1.195 175.544 174.700 -0.584 0.000 1.038 110 T CA 1.310 63.113 62.100 -0.495 0.000 1.144 110 T CB -0.189 68.204 68.868 -0.793 0.000 0.866 110 T HN 0.185 nan 8.240 nan 0.000 0.434 111 F N -0.890 118.894 119.950 -0.277 0.000 2.714 111 F HA 0.308 4.834 4.527 -0.001 0.000 0.294 111 F C 0.756 176.119 175.800 -0.728 0.000 1.120 111 F CA -0.354 57.314 58.000 -0.553 0.000 1.398 111 F CB 0.164 38.697 39.000 -0.778 0.000 1.120 111 F HN 0.164 nan 8.300 nan 0.000 0.589 112 Y N -0.857 119.559 120.300 0.194 0.000 2.738 112 Y HA 0.415 4.965 4.550 -0.000 0.000 0.249 112 Y C 1.253 177.195 175.900 0.069 0.000 1.157 112 Y CA -1.247 56.951 58.100 0.163 0.000 1.189 112 Y CB -0.286 38.278 38.460 0.173 0.000 1.262 112 Y HN -0.122 nan 8.280 nan 0.000 0.554 113 G N 0.367 109.227 108.800 0.100 0.000 2.313 113 G HA2 0.356 4.316 3.960 -0.001 0.000 0.250 113 G HA3 0.356 4.316 3.960 -0.001 0.000 0.250 113 G C 1.100 176.033 174.900 0.056 0.000 1.281 113 G CA 0.663 45.793 45.100 0.051 0.000 0.917 113 G HN 0.771 nan 8.290 nan 0.000 0.501 114 G N 1.269 110.098 108.800 0.048 0.000 2.195 114 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.246 114 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.246 114 G C 0.930 175.865 174.900 0.060 0.000 0.984 114 G CA 0.405 45.530 45.100 0.042 0.000 0.633 114 G HN 0.831 nan 8.290 nan 0.000 0.525 115 L N 0.438 121.717 121.223 0.092 0.000 2.728 115 L HA 0.472 4.812 4.340 -0.001 0.000 0.238 115 L C 1.896 178.781 176.870 0.026 0.000 1.143 115 L CA 0.413 55.317 54.840 0.106 0.000 0.937 115 L CB 0.112 42.309 42.059 0.231 0.000 1.225 115 L HN 0.941 nan 8.230 nan 0.000 0.507 116 G N 1.260 110.060 108.800 -0.001 0.000 2.176 116 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.252 116 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.252 116 G C 0.020 174.852 174.900 -0.113 0.000 1.024 116 G CA -0.242 44.829 45.100 -0.049 0.000 0.755 116 G HN 0.176 nan 8.290 nan 0.000 0.507 117 I N 1.248 121.755 120.570 -0.105 0.000 2.336 117 I HA 0.553 4.723 4.170 -0.001 0.000 0.292 117 I C 1.136 177.202 176.117 -0.084 0.000 0.991 117 I CA -0.435 60.763 61.300 -0.169 0.000 1.227 117 I CB 0.810 38.677 38.000 -0.222 0.000 1.366 117 I HN 0.155 nan 8.210 nan 0.000 0.466 118 G N 3.989 112.729 108.800 -0.099 0.000 2.462 118 G HA2 0.308 4.267 3.960 -0.001 0.000 0.319 118 G HA3 0.308 4.267 3.960 -0.001 0.000 0.319 118 G C 0.425 175.284 174.900 -0.068 0.000 1.171 118 G CA -0.356 44.703 45.100 -0.068 0.000 0.920 118 G HN 0.582 nan 8.290 nan 0.000 0.499 119 D N 0.229 120.596 120.400 -0.056 0.000 2.182 119 D HA -0.132 4.507 4.640 -0.001 0.000 0.201 119 D C 1.935 178.172 176.300 -0.104 0.000 0.986 119 D CA 1.525 55.489 54.000 -0.060 0.000 0.847 119 D CB 0.053 40.824 40.800 -0.048 0.000 0.942 119 D HN 0.594 nan 8.370 nan 0.000 0.467 120 D N 0.185 120.516 120.400 -0.115 0.000 2.363 120 D HA -0.109 4.531 4.640 -0.001 0.000 0.220 120 D C 0.727 176.889 176.300 -0.230 0.000 0.994 120 D CA 0.438 54.338 54.000 -0.167 0.000 0.890 120 D CB -0.216 40.519 40.800 -0.109 0.000 0.906 120 D HN 0.076 nan 8.370 nan 0.000 0.530 121 D N 0.238 120.545 120.400 -0.155 0.000 2.349 121 D HA 0.045 4.685 4.640 -0.001 0.000 0.215 121 D C 0.248 176.529 176.300 -0.032 0.000 1.016 121 D CA 0.100 54.054 54.000 -0.077 0.000 0.870 121 D CB 0.994 41.735 40.800 -0.097 0.000 0.917 121 D HN 0.115 nan 8.370 nan 0.000 0.524 122 V N 1.334 121.166 119.914 -0.137 0.000 2.427 122 V HA 0.297 4.417 4.120 -0.001 0.000 0.286 122 V C -0.498 175.546 176.094 -0.083 0.000 1.034 122 V CA -0.590 61.736 62.300 0.044 0.000 0.893 122 V CB 1.187 33.038 31.823 0.046 0.000 0.982 122 V HN -0.142 nan 8.190 nan 0.000 0.452 123 F N 3.224 123.355 119.950 0.301 0.000 2.445 123 F HA 0.501 5.028 4.527 -0.001 0.000 0.348 123 F C 0.083 176.118 175.800 0.391 0.000 1.125 123 F CA -0.802 57.400 58.000 0.338 0.000 0.983 123 F CB 1.701 40.979 39.000 0.463 0.000 1.198 123 F HN 0.168 nan 8.300 nan 0.000 0.436 124 V N 3.368 123.566 119.914 0.474 0.000 2.530 124 V HA 0.433 4.552 4.120 -0.001 0.000 0.282 124 V C 0.216 176.606 176.094 0.493 0.000 1.048 124 V CA -0.291 62.296 62.300 0.478 0.000 0.997 124 V CB 1.027 33.069 31.823 0.365 0.000 0.987 124 V HN 0.859 nan 8.190 nan 0.000 0.477 125 S N 2.194 118.156 115.700 0.437 0.000 2.726 125 S HA 0.442 4.912 4.470 -0.001 0.000 0.308 125 S C 0.149 174.954 174.600 0.341 0.000 1.115 125 S CA -0.559 57.817 58.200 0.293 0.000 0.965 125 S CB 1.815 65.094 63.200 0.131 0.000 1.145 125 S HN 0.792 nan 8.310 nan 0.000 0.532 126 D N -0.527 120.040 120.400 0.278 0.000 2.413 126 D HA 0.387 5.026 4.640 -0.001 0.000 0.237 126 D C 0.687 177.078 176.300 0.151 0.000 1.171 126 D CA 0.206 54.360 54.000 0.256 0.000 0.839 126 D CB -0.596 40.385 40.800 0.300 0.000 0.950 126 D HN 1.173 nan 8.370 nan 0.000 0.499 127 G N -1.290 107.585 108.800 0.125 0.000 2.335 127 G HA2 0.234 4.194 3.960 -0.001 0.000 0.592 127 G HA3 0.234 4.194 3.960 -0.001 0.000 0.592 127 G C 0.434 175.337 174.900 0.005 0.000 1.442 127 G CA -0.255 44.885 45.100 0.068 0.000 0.976 127 G HN 0.291 nan 8.290 nan 0.000 0.652 128 A N 0.534 123.324 122.820 -0.051 0.000 1.930 128 A HA 0.067 4.386 4.320 -0.001 0.000 0.217 128 A C 2.212 179.807 177.584 0.018 0.000 1.175 128 A CA 2.392 54.388 52.037 -0.068 0.000 0.627 128 A CB -0.381 18.519 19.000 -0.167 0.000 0.815 128 A HN 1.008 nan 8.150 nan 0.000 0.443 129 K N -0.350 120.074 120.400 0.040 0.000 2.063 129 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 129 K C 1.942 178.564 176.600 0.036 0.000 1.048 129 K CA 1.953 58.296 56.287 0.094 0.000 0.928 129 K CB -0.460 32.099 32.500 0.097 0.000 0.713 129 K HN 0.578 nan 8.250 nan 0.000 0.442 130 C N 1.129 120.431 119.300 0.003 0.000 2.446 130 C HA -0.036 4.423 4.460 -0.001 0.000 0.277 130 C C 2.177 177.145 174.990 -0.035 0.000 1.275 130 C CA 0.402 59.398 59.018 -0.038 0.000 1.727 130 C CB -0.804 26.890 27.740 -0.077 0.000 2.010 130 C HN 0.543 nan 8.230 nan 0.000 0.486 131 D N 1.071 121.467 120.400 -0.007 0.000 2.144 131 D HA -0.062 4.578 4.640 -0.001 0.000 0.199 131 D C 1.917 178.264 176.300 0.080 0.000 0.984 131 D CA 1.010 55.042 54.000 0.053 0.000 0.834 131 D CB -0.351 40.479 40.800 0.051 0.000 0.955 131 D HN 0.461 nan 8.370 nan 0.000 0.465 132 I N 0.397 121.031 120.570 0.106 0.000 2.163 132 I HA -0.268 3.901 4.170 -0.001 0.000 0.243 132 I C 2.350 178.550 176.117 0.138 0.000 1.085 132 I CA 0.940 62.353 61.300 0.187 0.000 1.347 132 I CB -0.085 38.060 38.000 0.242 0.000 1.044 132 I HN -0.109 nan 8.210 nan 0.000 0.408 133 S N -0.043 115.696 115.700 0.065 0.000 2.387 133 S HA -0.060 4.409 4.470 -0.001 0.000 0.226 133 S C 2.036 176.662 174.600 0.043 0.000 1.026 133 S CA 0.865 59.086 58.200 0.035 0.000 0.972 133 S CB -0.146 63.044 63.200 -0.016 0.000 0.814 133 S HN 0.335 nan 8.310 nan 0.000 0.477 134 R N 0.698 121.224 120.500 0.044 0.000 2.092 134 R HA 0.061 4.401 4.340 -0.001 0.000 0.231 134 R C 2.103 178.472 176.300 0.116 0.000 1.119 134 R CA 0.875 57.010 56.100 0.059 0.000 0.970 134 R CB -0.463 29.844 30.300 0.012 0.000 0.864 134 R HN 0.357 nan 8.270 nan 0.000 0.440 135 L N 0.674 121.956 121.223 0.097 0.000 2.083 135 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 135 L C 2.607 179.359 176.870 -0.198 0.000 1.083 135 L CA 1.196 55.932 54.840 -0.174 0.000 0.752 135 L CB -0.375 41.544 42.059 -0.234 0.000 0.899 135 L HN 0.200 nan 8.230 nan 0.000 0.433 136 Q N -0.497 119.364 119.800 0.101 0.000 2.119 136 Q HA -0.130 4.209 4.340 -0.001 0.000 0.201 136 Q C 2.445 178.523 176.000 0.131 0.000 0.972 136 Q CA 1.258 57.196 55.803 0.226 0.000 0.847 136 Q CB -0.320 28.541 28.738 0.205 0.000 0.903 136 Q HN 0.394 nan 8.270 nan 0.000 0.433 137 V N 1.559 121.509 119.914 0.061 0.000 2.332 137 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 137 V C 2.416 178.530 176.094 0.034 0.000 1.055 137 V CA 1.928 64.252 62.300 0.040 0.000 1.038 137 V CB -0.629 31.205 31.823 0.017 0.000 0.651 137 V HN 0.392 nan 8.190 nan 0.000 0.450 138 M N -0.781 118.812 119.600 -0.011 0.000 2.086 138 M HA -0.196 4.284 4.480 -0.001 0.000 0.261 138 M C 2.128 178.452 176.300 0.040 0.000 1.067 138 M CA 2.245 57.529 55.300 -0.026 0.000 1.116 138 M CB -0.227 32.322 32.600 -0.084 0.000 1.348 138 M HN 0.313 nan 8.290 nan 0.000 0.407 139 F N 0.882 120.912 119.950 0.134 0.000 2.186 139 F HA 0.183 4.710 4.527 -0.001 0.000 0.299 139 F C 1.881 177.713 175.800 0.054 0.000 1.090 139 F CA 1.056 59.127 58.000 0.119 0.000 1.307 139 F CB -1.312 37.759 39.000 0.117 0.000 1.019 139 F HN 0.425 nan 8.300 nan 0.000 0.489 140 G N -0.406 108.533 108.800 0.232 0.000 2.728 140 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.294 140 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.294 140 G C 0.768 175.731 174.900 0.105 0.000 1.342 140 G CA -0.019 45.154 45.100 0.121 0.000 0.866 140 G HN 0.512 nan 8.290 nan 0.000 0.534 141 S N -1.066 114.669 115.700 0.058 0.000 2.522 141 S HA 0.006 4.476 4.470 -0.001 0.000 0.227 141 S C 1.369 175.990 174.600 0.035 0.000 0.986 141 S CA 1.445 59.671 58.200 0.043 0.000 0.929 141 S CB -0.080 63.135 63.200 0.025 0.000 0.769 141 S HN 0.695 nan 8.310 nan 0.000 0.529 142 N N 1.235 119.954 118.700 0.030 0.000 2.280 142 N HA 0.193 4.933 4.740 -0.001 0.000 0.192 142 N C 0.153 175.669 175.510 0.011 0.000 1.109 142 N CA 0.158 53.217 53.050 0.014 0.000 0.855 142 N CB 0.908 39.394 38.487 -0.002 0.000 0.974 142 N HN 0.483 nan 8.380 nan 0.000 0.482 143 V N -0.686 119.241 119.914 0.022 0.000 2.785 143 V HA 0.511 4.631 4.120 -0.001 0.000 0.300 143 V C 0.567 176.658 176.094 -0.004 0.000 1.062 143 V CA -0.811 61.484 62.300 -0.009 0.000 1.029 143 V CB 1.167 32.961 31.823 -0.049 0.000 1.024 143 V HN 0.126 nan 8.190 nan 0.000 0.477 144 T N 2.418 116.958 114.554 -0.023 0.000 2.925 144 T HA 0.785 5.134 4.350 -0.001 0.000 0.285 144 T C -0.270 174.420 174.700 -0.016 0.000 1.021 144 T CA -0.470 61.627 62.100 -0.005 0.000 1.042 144 T CB 1.576 70.444 68.868 -0.001 0.000 1.037 144 T HN 1.328 nan 8.240 nan 0.000 0.481 145 I N -0.921 119.660 120.570 0.019 0.000 2.785 145 I HA 0.912 5.081 4.170 -0.001 0.000 0.302 145 I C -0.715 175.424 176.117 0.036 0.000 1.069 145 I CA -1.655 59.677 61.300 0.053 0.000 1.045 145 I CB 1.865 39.986 38.000 0.201 0.000 1.236 145 I HN 0.898 nan 8.210 nan 0.000 0.429 146 A N 4.699 127.555 122.820 0.059 0.000 2.350 146 A HA 0.867 5.187 4.320 -0.001 0.000 0.324 146 A C -0.533 177.095 177.584 0.073 0.000 1.118 146 A CA -0.475 51.586 52.037 0.041 0.000 0.783 146 A CB 1.603 20.645 19.000 0.070 0.000 1.236 146 A HN 1.282 nan 8.150 nan 0.000 0.457 147 V N 0.017 119.927 119.914 -0.006 0.000 2.962 147 V HA 0.618 4.738 4.120 -0.001 0.000 0.313 147 V C -0.470 175.631 176.094 0.012 0.000 1.099 147 V CA -1.022 61.292 62.300 0.024 0.000 0.971 147 V CB 1.174 32.993 31.823 -0.006 0.000 1.028 147 V HN 0.955 nan 8.190 nan 0.000 0.430 148 Q N 1.315 121.113 119.800 -0.002 0.000 2.395 148 Q HA 0.354 4.693 4.340 -0.001 0.000 0.271 148 Q C -0.870 175.148 176.000 0.030 0.000 1.026 148 Q CA 0.594 56.367 55.803 -0.050 0.000 0.900 148 Q CB 0.517 29.139 28.738 -0.192 0.000 1.266 148 Q HN 0.879 nan 8.270 nan 0.000 0.430 149 D N 2.397 122.824 120.400 0.045 0.000 2.421 149 D HA 0.290 4.929 4.640 -0.001 0.000 0.254 149 D C -2.617 173.715 176.300 0.054 0.000 1.238 149 D CA -2.035 52.044 54.000 0.132 0.000 0.919 149 D CB 1.211 42.158 40.800 0.244 0.000 1.152 149 D HN 0.145 nan 8.370 nan 0.000 0.552 150 P HA 0.351 nan 4.420 nan 0.000 0.278 150 P C -0.678 176.587 177.300 -0.059 0.000 1.258 150 P CA -0.519 62.589 63.100 0.013 0.000 0.811 150 P CB 1.637 33.287 31.700 -0.084 0.000 1.063 151 S N -0.475 115.263 115.700 0.065 0.000 2.588 151 S HA 0.272 4.742 4.470 -0.001 0.000 0.269 151 S C -1.487 173.238 174.600 0.208 0.000 1.157 151 S CA -0.571 57.678 58.200 0.082 0.000 0.824 151 S CB 0.236 63.554 63.200 0.196 0.000 1.126 151 S HN 0.364 nan 8.310 nan 0.000 0.464 152 Y N 4.833 125.117 120.300 -0.027 0.000 2.916 152 Y HA 0.119 4.669 4.550 -0.001 0.000 0.344 152 Y C -1.527 174.202 175.900 -0.285 0.000 1.282 152 Y CA -0.753 57.281 58.100 -0.110 0.000 1.604 152 Y CB 0.646 38.886 38.460 -0.366 0.000 1.207 152 Y HN 0.450 nan 8.280 nan 0.000 0.561 153 P HA -0.118 nan 4.420 nan 0.000 0.230 153 P C 0.933 177.991 177.300 -0.404 0.000 1.158 153 P CA 1.616 64.482 63.100 -0.391 0.000 0.769 153 P CB -0.042 31.388 31.700 -0.450 0.000 0.807 154 A N -0.724 121.631 122.820 -0.775 0.000 2.019 154 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 154 A C 1.915 179.265 177.584 -0.390 0.000 1.164 154 A CA 1.102 52.817 52.037 -0.537 0.000 0.644 154 A CB -1.504 17.116 19.000 -0.633 0.000 0.805 154 A HN 0.078 nan 8.150 nan 0.000 0.449 155 Y N -0.364 119.718 120.300 -0.364 0.000 2.114 155 Y HA -0.130 4.419 4.550 -0.001 0.000 0.284 155 Y C 2.595 178.227 175.900 -0.446 0.000 1.143 155 Y CA 0.782 58.536 58.100 -0.577 0.000 1.135 155 Y CB -1.320 36.726 38.460 -0.690 0.000 0.980 155 Y HN 0.066 nan 8.280 nan 0.000 0.499 156 V N 0.445 120.274 119.914 -0.141 0.000 2.295 156 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 156 V C 1.906 177.887 176.094 -0.187 0.000 1.049 156 V CA 2.271 64.496 62.300 -0.125 0.000 1.024 156 V CB -0.620 31.211 31.823 0.014 0.000 0.648 156 V HN 0.297 nan 8.190 nan 0.000 0.447 157 D N 0.238 120.538 120.400 -0.166 0.000 2.117 157 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 157 D C 2.437 178.628 176.300 -0.183 0.000 0.987 157 D CA 1.725 55.619 54.000 -0.177 0.000 0.829 157 D CB -0.374 40.373 40.800 -0.088 0.000 0.961 157 D HN 0.580 nan 8.370 nan 0.000 0.460 158 S N -0.418 115.181 115.700 -0.168 0.000 2.382 158 S HA -0.171 4.298 4.470 -0.001 0.000 0.228 158 S C 2.098 176.645 174.600 -0.089 0.000 1.027 158 S CA 1.552 59.680 58.200 -0.120 0.000 0.991 158 S CB -0.428 62.716 63.200 -0.093 0.000 0.823 158 S HN 0.120 nan 8.310 nan 0.000 0.469 159 S N 0.828 116.460 115.700 -0.113 0.000 2.368 159 S HA -0.069 4.401 4.470 -0.001 0.000 0.225 159 S C 1.853 176.391 174.600 -0.104 0.000 1.030 159 S CA 1.393 59.550 58.200 -0.072 0.000 0.999 159 S CB -0.715 62.435 63.200 -0.082 0.000 0.844 159 S HN 0.463 nan 8.310 nan 0.000 0.459 160 V N 2.000 121.789 119.914 -0.209 0.000 2.295 160 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 160 V C 2.270 178.284 176.094 -0.132 0.000 1.049 160 V CA 1.976 64.126 62.300 -0.249 0.000 1.024 160 V CB -0.669 30.851 31.823 -0.504 0.000 0.648 160 V HN 0.502 nan 8.190 nan 0.000 0.447 161 I N -0.638 119.861 120.570 -0.119 0.000 2.264 161 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 161 I C 2.342 178.436 176.117 -0.038 0.000 1.111 161 I CA 1.426 62.683 61.300 -0.072 0.000 1.382 161 I CB -0.286 37.669 38.000 -0.074 0.000 1.060 161 I HN 0.269 nan 8.210 nan 0.000 0.418 162 M N -0.121 119.464 119.600 -0.025 0.000 2.619 162 M HA 0.098 4.577 4.480 -0.001 0.000 0.251 162 M C 1.570 177.876 176.300 0.010 0.000 1.106 162 M CA 0.893 56.197 55.300 0.006 0.000 1.086 162 M CB -0.942 31.682 32.600 0.040 0.000 1.465 162 M HN 0.470 nan 8.290 nan 0.000 0.506 163 G N 0.463 109.260 108.800 -0.004 0.000 2.131 163 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.223 163 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.223 163 G C 0.675 175.584 174.900 0.015 0.000 0.990 163 G CA 0.303 45.406 45.100 0.006 0.000 0.671 163 G HN 0.505 nan 8.290 nan 0.000 0.521 164 Q N 0.106 119.914 119.800 0.013 0.000 2.403 164 Q HA 0.207 4.547 4.340 -0.001 0.000 0.203 164 Q C 1.419 177.435 176.000 0.026 0.000 0.932 164 Q CA 1.119 56.937 55.803 0.025 0.000 0.945 164 Q CB 0.415 29.175 28.738 0.037 0.000 1.045 164 Q HN 0.765 nan 8.270 nan 0.000 0.511 165 T N -4.078 110.491 114.554 0.025 0.000 2.907 165 T HA 0.694 5.044 4.350 -0.001 0.000 0.290 165 T C 0.411 175.164 174.700 0.087 0.000 1.066 165 T CA -0.511 61.625 62.100 0.061 0.000 1.012 165 T CB 1.884 70.784 68.868 0.054 0.000 1.184 165 T HN 0.075 nan 8.240 nan 0.000 0.522 166 G N 0.019 108.897 108.800 0.130 0.000 2.543 166 G HA2 0.522 4.482 3.960 -0.001 0.000 0.267 166 G HA3 0.522 4.482 3.960 -0.001 0.000 0.267 166 G C -0.399 174.628 174.900 0.210 0.000 1.406 166 G CA -0.711 44.468 45.100 0.132 0.000 1.048 166 G HN 0.769 nan 8.290 nan 0.000 0.548 167 Q N -1.021 118.885 119.800 0.178 0.000 2.443 167 Q HA 0.180 4.520 4.340 -0.001 0.000 0.232 167 Q C -0.771 175.379 176.000 0.251 0.000 1.026 167 Q CA -0.432 55.505 55.803 0.225 0.000 0.924 167 Q CB 1.225 30.043 28.738 0.134 0.000 1.256 167 Q HN 0.331 nan 8.270 nan 0.000 0.519 168 F N 2.208 122.179 119.950 0.035 0.000 2.484 168 F HA 0.047 4.573 4.527 -0.001 0.000 0.360 168 F C 0.520 176.231 175.800 -0.149 0.000 1.101 168 F CA -0.122 57.719 58.000 -0.265 0.000 1.251 168 F CB 0.488 39.211 39.000 -0.461 0.000 1.132 168 F HN 0.325 nan 8.300 nan 0.000 0.570 169 N N 3.615 121.904 118.700 -0.684 0.000 2.444 169 N HA 0.072 4.812 4.740 -0.001 0.000 0.262 169 N C 0.657 175.786 175.510 -0.636 0.000 0.974 169 N CA 0.194 52.968 53.050 -0.461 0.000 0.933 169 N CB 1.467 39.755 38.487 -0.332 0.000 1.137 169 N HN 0.798 nan 8.380 nan 0.000 0.498 170 T N 0.073 114.469 114.554 -0.264 0.000 3.023 170 T HA -0.029 4.321 4.350 -0.001 0.000 0.266 170 T C 0.853 175.475 174.700 -0.130 0.000 1.093 170 T CA 0.749 62.779 62.100 -0.116 0.000 1.129 170 T CB 0.131 69.029 68.868 0.051 0.000 0.899 170 T HN 0.306 nan 8.240 nan 0.000 0.491 171 D N 1.862 122.176 120.400 -0.145 0.000 2.117 171 D HA -0.062 4.578 4.640 -0.001 0.000 0.197 171 D C 2.185 178.403 176.300 -0.137 0.000 0.987 171 D CA 1.661 55.595 54.000 -0.110 0.000 0.829 171 D CB -0.107 40.638 40.800 -0.092 0.000 0.961 171 D HN 0.580 nan 8.370 nan 0.000 0.460 172 V N -3.078 116.705 119.914 -0.218 0.000 3.578 172 V HA 0.178 4.298 4.120 -0.001 0.000 0.290 172 V C 0.215 176.115 176.094 -0.324 0.000 1.376 172 V CA -0.263 61.899 62.300 -0.230 0.000 1.083 172 V CB 0.242 31.933 31.823 -0.221 0.000 0.911 172 V HN -0.059 nan 8.190 nan 0.000 0.433 173 Q N 0.607 120.140 119.800 -0.444 0.000 2.463 173 Q HA -0.189 4.150 4.340 -0.001 0.000 0.299 173 Q C -0.286 175.306 176.000 -0.681 0.000 1.353 173 Q CA 1.196 56.703 55.803 -0.494 0.000 0.828 173 Q CB -1.559 27.142 28.738 -0.063 0.000 1.157 173 Q HN 0.868 nan 8.270 nan 0.000 0.436 174 K N -0.060 119.734 120.400 -1.011 0.000 2.464 174 K HA 0.467 4.786 4.320 -0.001 0.000 0.253 174 K C -0.845 175.459 176.600 -0.493 0.000 0.933 174 K CA -0.749 55.142 56.287 -0.660 0.000 0.801 174 K CB 1.259 33.395 32.500 -0.606 0.000 1.271 174 K HN -0.063 nan 8.250 nan 0.000 0.430 175 Y N 0.517 120.933 120.300 0.192 0.000 2.359 175 Y HA 0.149 4.698 4.550 -0.001 0.000 0.330 175 Y C 1.419 177.421 175.900 0.171 0.000 1.143 175 Y CA 0.281 58.517 58.100 0.226 0.000 1.318 175 Y CB 0.689 39.331 38.460 0.302 0.000 1.234 175 Y HN 0.713 nan 8.280 nan 0.000 0.522 176 G N 2.134 111.075 108.800 0.236 0.000 2.484 176 G HA2 0.068 4.028 3.960 -0.001 0.000 0.235 176 G HA3 0.068 4.028 3.960 -0.001 0.000 0.235 176 G C 0.440 175.440 174.900 0.167 0.000 1.282 176 G CA 0.222 45.415 45.100 0.155 0.000 0.857 176 G HN 0.955 nan 8.290 nan 0.000 0.571 177 N N -1.365 117.411 118.700 0.127 0.000 2.965 177 N HA -0.195 4.545 4.740 -0.001 0.000 0.232 177 N C 0.051 175.613 175.510 0.088 0.000 0.913 177 N CA 1.088 54.195 53.050 0.094 0.000 0.981 177 N CB -1.415 37.117 38.487 0.075 0.000 1.077 177 N HN 0.554 nan 8.380 nan 0.000 0.589 178 I N 0.932 121.575 120.570 0.122 0.000 2.385 178 I HA 0.192 4.362 4.170 -0.001 0.000 0.294 178 I C 0.550 176.696 176.117 0.048 0.000 0.988 178 I CA -0.655 60.653 61.300 0.014 0.000 1.265 178 I CB 1.482 39.389 38.000 -0.154 0.000 1.388 178 I HN 0.082 nan 8.210 nan 0.000 0.480 179 E N 5.907 126.105 120.200 -0.002 0.000 2.044 179 E HA 0.184 4.533 4.350 -0.001 0.000 0.282 179 E C -1.569 175.044 176.600 0.022 0.000 1.031 179 E CA -0.240 56.198 56.400 0.064 0.000 0.824 179 E CB 0.226 29.965 29.700 0.065 0.000 1.076 179 E HN 0.218 nan 8.360 nan 0.000 0.395 180 Y N 4.640 124.970 120.300 0.050 0.000 2.425 180 Y HA 0.215 4.764 4.550 -0.001 0.000 0.347 180 Y C 0.268 176.175 175.900 0.012 0.000 0.976 180 Y CA -0.419 57.707 58.100 0.043 0.000 1.190 180 Y CB 0.715 39.202 38.460 0.045 0.000 1.136 180 Y HN 0.385 nan 8.280 nan 0.000 0.517 181 M N 4.831 124.494 119.600 0.104 0.000 2.151 181 M HA 0.280 4.760 4.480 -0.001 0.000 0.349 181 M C 0.136 176.436 176.300 0.001 0.000 1.284 181 M CA -0.055 55.252 55.300 0.012 0.000 1.173 181 M CB 0.475 33.038 32.600 -0.061 0.000 1.469 181 M HN 0.530 nan 8.290 nan 0.000 0.439 182 R N 2.044 122.546 120.500 0.004 0.000 2.489 182 R HA 0.258 4.598 4.340 -0.001 0.000 0.287 182 R C -1.297 174.972 176.300 -0.051 0.000 1.053 182 R CA 0.056 56.156 56.100 -0.001 0.000 1.036 182 R CB 0.473 30.775 30.300 0.004 0.000 0.966 182 R HN 0.752 nan 8.270 nan 0.000 0.432 183 C N 3.897 123.171 119.300 -0.045 0.000 2.301 183 C HA 0.521 4.980 4.460 -0.001 0.000 0.323 183 C C 0.109 175.026 174.990 -0.122 0.000 1.265 183 C CA -0.543 58.437 59.018 -0.064 0.000 1.503 183 C CB 0.757 28.491 27.740 -0.009 0.000 2.195 183 C HN 0.900 nan 8.230 nan 0.000 0.477 184 T N 0.588 114.909 114.554 -0.388 0.000 2.883 184 T HA 0.499 4.849 4.350 -0.001 0.000 0.296 184 T C -2.456 171.476 174.700 -1.279 0.000 1.117 184 T CA -1.536 60.217 62.100 -0.579 0.000 1.006 184 T CB 1.814 70.520 68.868 -0.270 0.000 1.191 184 T HN 0.129 nan 8.240 nan 0.000 0.508 185 P HA -0.073 nan 4.420 nan 0.000 0.216 185 P C 0.972 177.982 177.300 -0.483 0.000 1.150 185 P CA 1.194 63.721 63.100 -0.955 0.000 0.843 185 P CB 0.039 31.502 31.700 -0.396 0.000 0.787 186 E N -0.962 119.048 120.200 -0.317 0.000 2.347 186 E HA -0.102 4.247 4.350 -0.001 0.000 0.196 186 E C 1.002 177.515 176.600 -0.146 0.000 1.008 186 E CA 0.871 57.175 56.400 -0.160 0.000 0.852 186 E CB -0.683 28.960 29.700 -0.094 0.000 0.783 186 E HN 0.452 nan 8.360 nan 0.000 0.505 187 N N -1.204 117.368 118.700 -0.214 0.000 2.200 187 N HA 0.129 4.868 4.740 -0.001 0.000 0.224 187 N C 0.740 176.199 175.510 -0.085 0.000 1.179 187 N CA 0.370 53.352 53.050 -0.114 0.000 0.877 187 N CB 0.662 39.104 38.487 -0.075 0.000 1.072 187 N HN 0.036 nan 8.380 nan 0.000 0.519 188 G N 0.239 108.923 108.800 -0.193 0.000 2.198 188 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.260 188 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.260 188 G C 0.076 175.042 174.900 0.109 0.000 1.025 188 G CA 0.022 45.099 45.100 -0.037 0.000 0.769 188 G HN 0.370 nan 8.290 nan 0.000 0.507 189 F N -3.340 116.600 119.950 -0.018 0.000 3.084 189 F HA -0.166 4.360 4.527 -0.002 0.000 0.286 189 F C 0.546 176.382 175.800 0.060 0.000 0.855 189 F CA 1.337 59.303 58.000 -0.056 0.000 1.091 189 F CB -2.019 36.899 39.000 -0.138 0.000 1.177 189 F HN 0.611 nan 8.300 nan 0.000 0.542 190 F N 1.616 121.597 119.950 0.051 0.000 2.540 190 F HA 0.720 5.247 4.527 -0.001 0.000 0.317 190 F C -2.572 173.245 175.800 0.028 0.000 1.104 190 F CA -3.013 55.039 58.000 0.086 0.000 0.913 190 F CB 1.603 40.662 39.000 0.099 0.000 1.170 190 F HN -0.349 nan 8.300 nan 0.000 0.450 191 P HA 0.025 nan 4.420 nan 0.000 0.269 191 P C -1.066 176.042 177.300 -0.319 0.000 1.209 191 P CA 0.049 62.888 63.100 -0.436 0.000 0.776 191 P CB 0.516 31.907 31.700 -0.513 0.000 0.876 192 D N 2.610 122.914 120.400 -0.160 0.000 2.402 192 D HA 0.040 4.680 4.640 -0.001 0.000 0.235 192 D C 1.030 177.242 176.300 -0.147 0.000 1.226 192 D CA 0.146 54.094 54.000 -0.087 0.000 0.918 192 D CB -0.100 40.674 40.800 -0.043 0.000 1.043 192 D HN 0.242 nan 8.370 nan 0.000 0.506 193 L N 2.542 123.645 121.223 -0.200 0.000 2.265 193 L HA -0.164 4.176 4.340 -0.001 0.000 0.215 193 L C 2.399 179.189 176.870 -0.133 0.000 1.117 193 L CA 0.991 55.605 54.840 -0.377 0.000 0.782 193 L CB -0.365 41.377 42.059 -0.528 0.000 0.914 193 L HN 0.373 nan 8.230 nan 0.000 0.441 194 S N -1.560 114.129 115.700 -0.019 0.000 2.507 194 S HA -0.127 4.342 4.470 -0.001 0.000 0.235 194 S C 1.767 176.395 174.600 0.047 0.000 0.988 194 S CA 1.128 59.359 58.200 0.052 0.000 0.944 194 S CB -0.588 62.639 63.200 0.044 0.000 0.762 194 S HN 0.563 nan 8.310 nan 0.000 0.526 195 T N -1.234 113.325 114.554 0.008 0.000 3.069 195 T HA 0.386 4.735 4.350 -0.001 0.000 0.252 195 T C 0.217 174.933 174.700 0.026 0.000 1.053 195 T CA -0.324 61.784 62.100 0.015 0.000 0.964 195 T CB -0.081 68.784 68.868 -0.005 0.000 1.005 195 T HN 0.138 nan 8.240 nan 0.000 0.532 196 V N 2.184 122.116 119.914 0.029 0.000 2.407 196 V HA 0.674 4.794 4.120 -0.001 0.000 0.278 196 V C 1.207 177.425 176.094 0.207 0.000 1.037 196 V CA -0.890 61.450 62.300 0.067 0.000 0.900 196 V CB 0.922 32.696 31.823 -0.081 0.000 0.983 196 V HN 0.560 nan 8.190 nan 0.000 0.459 197 G N 3.763 112.652 108.800 0.149 0.000 2.569 197 G HA2 0.267 4.227 3.960 -0.001 0.000 0.249 197 G HA3 0.267 4.227 3.960 -0.001 0.000 0.249 197 G C 0.040 175.024 174.900 0.141 0.000 1.216 197 G CA -0.467 44.709 45.100 0.126 0.000 0.845 197 G HN 0.617 nan 8.290 nan 0.000 0.568 198 R N 0.062 120.593 120.500 0.052 0.000 2.537 198 R HA 0.247 4.587 4.340 -0.001 0.000 0.280 198 R C 0.193 176.491 176.300 -0.004 0.000 1.058 198 R CA 0.489 56.573 56.100 -0.026 0.000 1.057 198 R CB 0.185 30.435 30.300 -0.084 0.000 0.973 198 R HN 0.710 nan 8.270 nan 0.000 0.438 199 T N -0.859 113.685 114.554 -0.018 0.000 2.864 199 T HA 0.251 4.600 4.350 -0.001 0.000 0.289 199 T C 0.451 175.109 174.700 -0.070 0.000 1.082 199 T CA -0.956 61.129 62.100 -0.024 0.000 1.009 199 T CB 1.575 70.445 68.868 0.002 0.000 1.234 199 T HN 0.419 nan 8.240 nan 0.000 0.526 200 D N 0.007 120.354 120.400 -0.088 0.000 2.103 200 D HA 0.081 4.720 4.640 -0.001 0.000 0.199 200 D C 0.691 176.859 176.300 -0.219 0.000 0.978 200 D CA 1.160 55.078 54.000 -0.136 0.000 0.829 200 D CB 0.167 40.885 40.800 -0.137 0.000 0.981 200 D HN 0.410 nan 8.370 nan 0.000 0.464 201 I N 1.069 121.483 120.570 -0.261 0.000 2.493 201 I HA 0.356 4.526 4.170 -0.001 0.000 0.298 201 I C 0.036 176.006 176.117 -0.244 0.000 0.998 201 I CA -0.731 60.327 61.300 -0.404 0.000 1.137 201 I CB 1.928 39.545 38.000 -0.638 0.000 1.310 201 I HN -0.181 nan 8.210 nan 0.000 0.445 202 I N 5.162 125.569 120.570 -0.272 0.000 2.420 202 I HA 0.294 4.464 4.170 -0.001 0.000 0.282 202 I C -0.814 175.176 176.117 -0.213 0.000 1.019 202 I CA -0.378 60.857 61.300 -0.108 0.000 1.130 202 I CB 1.082 39.098 38.000 0.026 0.000 1.262 202 I HN 0.238 nan 8.210 nan 0.000 0.454 203 F N 6.378 126.252 119.950 -0.126 0.000 2.445 203 F HA 0.358 4.885 4.527 -0.001 0.000 0.359 203 F C -0.189 175.503 175.800 -0.180 0.000 1.101 203 F CA -0.095 57.724 58.000 -0.302 0.000 1.177 203 F CB 0.618 39.202 39.000 -0.694 0.000 1.110 203 F HN 0.282 nan 8.300 nan 0.000 0.522 204 F N 4.436 124.306 119.950 -0.133 0.000 2.579 204 F HA 0.461 4.987 4.527 -0.001 0.000 0.325 204 F C -1.035 174.657 175.800 -0.179 0.000 1.162 204 F CA -1.135 56.819 58.000 -0.078 0.000 0.946 204 F CB 0.912 39.931 39.000 0.031 0.000 1.211 204 F HN 0.465 nan 8.300 nan 0.000 0.447 205 C N 4.934 123.946 119.300 -0.480 0.000 2.303 205 C HA 0.838 5.298 4.460 -0.001 0.000 0.326 205 C C -0.605 174.133 174.990 -0.419 0.000 1.285 205 C CA -0.092 58.723 59.018 -0.338 0.000 1.675 205 C CB -0.012 27.676 27.740 -0.087 0.000 2.289 205 C HN 0.809 nan 8.230 nan 0.000 0.512 206 S N 6.684 122.181 115.700 -0.338 0.000 2.668 206 S HA 0.584 5.053 4.470 -0.001 0.000 0.277 206 S C -2.963 171.627 174.600 -0.017 0.000 1.170 206 S CA -0.683 57.458 58.200 -0.098 0.000 0.994 206 S CB 1.543 64.863 63.200 0.200 0.000 1.051 206 S HN 0.673 nan 8.310 nan 0.000 0.484 207 P HA 0.064 nan 4.420 nan 0.000 0.265 207 P C -0.475 176.784 177.300 -0.067 0.000 1.193 207 P CA -0.088 63.006 63.100 -0.011 0.000 0.765 207 P CB 0.316 32.002 31.700 -0.024 0.000 0.823 208 N N 3.224 121.825 118.700 -0.165 0.000 2.518 208 N HA -0.020 4.719 4.740 -0.001 0.000 0.266 208 N C -0.461 174.904 175.510 -0.242 0.000 1.196 208 N CA 0.042 52.944 53.050 -0.248 0.000 0.947 208 N CB 0.184 38.459 38.487 -0.354 0.000 1.098 208 N HN 0.267 nan 8.380 nan 0.000 0.450 209 N N 3.640 122.170 118.700 -0.283 0.000 2.424 209 N HA 0.335 5.075 4.740 -0.001 0.000 0.271 209 N C -2.152 172.967 175.510 -0.651 0.000 0.985 209 N CA -2.122 50.597 53.050 -0.551 0.000 0.921 209 N CB 1.615 39.856 38.487 -0.409 0.000 1.149 209 N HN 0.403 nan 8.380 nan 0.000 0.492 210 P HA 0.110 nan 4.420 nan 0.000 0.275 210 P C 0.662 177.198 177.300 -1.274 0.000 1.310 210 P CA 0.317 62.526 63.100 -1.485 0.000 0.904 210 P CB 0.286 30.657 31.700 -2.216 0.000 1.381 211 T N -4.460 109.324 114.554 -1.284 0.000 3.023 211 T HA 0.191 4.541 4.350 -0.001 0.000 0.266 211 T C 1.718 176.003 174.700 -0.691 0.000 1.093 211 T CA 1.221 62.470 62.100 -1.419 0.000 1.129 211 T CB -1.114 66.937 68.868 -1.362 0.000 0.899 211 T HN 0.177 nan 8.240 nan 0.000 0.491 212 G N 1.388 109.958 108.800 -0.383 0.000 2.179 212 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.260 212 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.260 212 G C 0.326 175.042 174.900 -0.306 0.000 0.977 212 G CA 0.035 44.916 45.100 -0.364 0.000 0.641 212 G HN 1.293 nan 8.290 nan 0.000 0.533 213 A N 0.188 122.815 122.820 -0.321 0.000 2.454 213 A HA 0.750 5.070 4.320 -0.001 0.000 0.260 213 A C 0.733 178.281 177.584 -0.061 0.000 1.106 213 A CA 1.078 53.016 52.037 -0.166 0.000 0.780 213 A CB 0.509 19.446 19.000 -0.105 0.000 1.044 213 A HN 2.054 nan 8.150 nan 0.000 0.498 214 A N 2.727 125.549 122.820 0.003 0.000 2.260 214 A HA 0.665 4.984 4.320 -0.001 0.000 0.314 214 A C 0.615 178.269 177.584 0.118 0.000 1.257 214 A CA 0.079 52.157 52.037 0.068 0.000 0.871 214 A CB 0.259 19.293 19.000 0.056 0.000 1.166 214 A HN 2.030 nan 8.150 nan 0.000 0.522 215 A N 2.763 125.710 122.820 0.211 0.000 2.477 215 A HA 0.526 4.845 4.320 -0.001 0.000 0.246 215 A C 1.057 178.672 177.584 0.051 0.000 1.078 215 A CA 0.501 52.641 52.037 0.172 0.000 0.770 215 A CB -0.350 18.858 19.000 0.346 0.000 1.011 215 A HN 1.480 nan 8.150 nan 0.000 0.494 216 T N -0.054 114.463 114.554 -0.062 0.000 2.788 216 T HA 0.255 4.604 4.350 -0.001 0.000 0.287 216 T C 1.250 175.901 174.700 -0.082 0.000 1.007 216 T CA 0.022 62.085 62.100 -0.062 0.000 1.005 216 T CB 0.625 69.440 68.868 -0.089 0.000 1.012 216 T HN 0.711 nan 8.240 nan 0.000 0.530 217 R N 0.076 120.543 120.500 -0.054 0.000 2.091 217 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 217 R C 2.375 178.621 176.300 -0.089 0.000 1.136 217 R CA 1.558 57.624 56.100 -0.057 0.000 0.959 217 R CB -0.306 29.975 30.300 -0.033 0.000 0.856 217 R HN 0.839 nan 8.270 nan 0.000 0.437 218 E N 0.732 120.870 120.200 -0.103 0.000 2.077 218 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 218 E C 1.827 178.311 176.600 -0.193 0.000 0.989 218 E CA 1.620 57.950 56.400 -0.118 0.000 0.800 218 E CB 0.016 29.654 29.700 -0.103 0.000 0.746 218 E HN 0.514 nan 8.360 nan 0.000 0.452 219 Q N 0.007 119.608 119.800 -0.332 0.000 2.050 219 Q HA -0.083 4.257 4.340 -0.001 0.000 0.202 219 Q C 2.551 178.320 176.000 -0.386 0.000 0.980 219 Q CA 1.261 56.658 55.803 -0.676 0.000 0.840 219 Q CB -0.074 27.928 28.738 -1.226 0.000 0.898 219 Q HN 0.299 nan 8.270 nan 0.000 0.424 220 L N 0.013 121.098 121.223 -0.230 0.000 2.083 220 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 220 L C 2.357 179.156 176.870 -0.117 0.000 1.083 220 L CA 1.073 55.822 54.840 -0.153 0.000 0.752 220 L CB -0.641 41.343 42.059 -0.125 0.000 0.899 220 L HN 0.278 nan 8.230 nan 0.000 0.433 221 T N -0.851 113.644 114.554 -0.098 0.000 2.708 221 T HA -0.239 4.110 4.350 -0.001 0.000 0.266 221 T C 1.905 176.590 174.700 -0.024 0.000 1.037 221 T CA 1.316 63.381 62.100 -0.058 0.000 1.146 221 T CB -0.169 68.669 68.868 -0.050 0.000 0.865 221 T HN 0.383 nan 8.240 nan 0.000 0.435 222 Q N 0.056 119.845 119.800 -0.019 0.000 2.096 222 Q HA -0.093 4.246 4.340 -0.001 0.000 0.204 222 Q C 2.370 178.430 176.000 0.100 0.000 0.982 222 Q CA 1.151 56.986 55.803 0.053 0.000 0.850 222 Q CB -0.369 28.421 28.738 0.086 0.000 0.901 222 Q HN 0.325 nan 8.270 nan 0.000 0.422 223 L N 0.110 121.376 121.223 0.072 0.000 2.017 223 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 223 L C 2.151 179.050 176.870 0.048 0.000 1.073 223 L CA 1.449 56.302 54.840 0.022 0.000 0.745 223 L CB -0.473 41.479 42.059 -0.178 0.000 0.894 223 L HN -0.011 nan 8.230 nan 0.000 0.432 224 V N -0.302 119.604 119.914 -0.014 0.000 2.343 224 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 224 V C 2.484 178.592 176.094 0.024 0.000 1.051 224 V CA 2.020 64.311 62.300 -0.016 0.000 1.036 224 V CB -0.640 31.154 31.823 -0.049 0.000 0.654 224 V HN 0.510 nan 8.190 nan 0.000 0.451 225 E N -0.662 119.566 120.200 0.047 0.000 2.110 225 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 225 E C 2.030 178.682 176.600 0.087 0.000 0.988 225 E CA 1.540 57.973 56.400 0.054 0.000 0.804 225 E CB -0.227 29.505 29.700 0.055 0.000 0.745 225 E HN 0.647 nan 8.360 nan 0.000 0.458 226 F N 1.530 121.465 119.950 -0.024 0.000 2.102 226 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 226 F C 2.233 178.011 175.800 -0.037 0.000 1.105 226 F CA 1.484 59.470 58.000 -0.024 0.000 1.239 226 F CB -0.290 38.697 39.000 -0.022 0.000 0.991 226 F HN -0.062 nan 8.300 nan 0.000 0.474 227 A N 0.044 122.884 122.820 0.033 0.000 1.933 227 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 227 A C 2.254 179.763 177.584 -0.125 0.000 1.175 227 A CA 1.912 53.895 52.037 -0.090 0.000 0.628 227 A CB -0.831 18.160 19.000 -0.014 0.000 0.814 227 A HN 0.482 nan 8.150 nan 0.000 0.444 228 K N 0.382 120.738 120.400 -0.074 0.000 2.025 228 K HA -0.199 4.121 4.320 -0.001 0.000 0.207 228 K C 2.125 178.670 176.600 -0.092 0.000 1.049 228 K CA 1.845 58.092 56.287 -0.066 0.000 0.933 228 K CB -0.174 32.305 32.500 -0.034 0.000 0.714 228 K HN 0.609 nan 8.250 nan 0.000 0.438 229 K N -0.428 119.904 120.400 -0.115 0.000 2.097 229 K HA -0.077 4.243 4.320 -0.001 0.000 0.205 229 K C 1.323 177.817 176.600 -0.178 0.000 1.050 229 K CA 1.742 57.954 56.287 -0.125 0.000 0.938 229 K CB -0.065 32.372 32.500 -0.105 0.000 0.718 229 K HN 0.003 nan 8.250 nan 0.000 0.442 230 N N 0.412 118.940 118.700 -0.288 0.000 2.412 230 N HA 0.070 4.809 4.740 -0.001 0.000 0.184 230 N C 0.254 175.649 175.510 -0.192 0.000 1.101 230 N CA 0.971 53.840 53.050 -0.302 0.000 0.881 230 N CB 0.746 38.913 38.487 -0.534 0.000 0.969 230 N HN 0.529 nan 8.380 nan 0.000 0.459 231 G N 0.390 109.101 108.800 -0.149 0.000 2.295 231 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.287 231 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.287 231 G C -0.284 174.556 174.900 -0.099 0.000 1.055 231 G CA 0.468 45.511 45.100 -0.095 0.000 0.922 231 G HN 0.286 nan 8.290 nan 0.000 0.503 232 S N -1.014 114.609 115.700 -0.128 0.000 2.690 232 S HA 0.759 5.229 4.470 -0.001 0.000 0.291 232 S C 0.443 174.973 174.600 -0.116 0.000 1.138 232 S CA -0.641 57.482 58.200 -0.128 0.000 1.013 232 S CB 1.704 64.821 63.200 -0.139 0.000 1.053 232 S HN 0.388 nan 8.310 nan 0.000 0.539 233 I N 1.880 122.355 120.570 -0.157 0.000 2.336 233 I HA 0.360 4.529 4.170 -0.001 0.000 0.292 233 I C -0.693 175.308 176.117 -0.193 0.000 0.991 233 I CA -0.402 60.802 61.300 -0.160 0.000 1.227 233 I CB 0.935 38.823 38.000 -0.186 0.000 1.366 233 I HN 0.424 nan 8.210 nan 0.000 0.466 234 I N 6.816 127.309 120.570 -0.129 0.000 2.342 234 I HA 0.182 4.352 4.170 -0.001 0.000 0.291 234 I C -0.261 175.777 176.117 -0.132 0.000 1.010 234 I CA -0.553 60.676 61.300 -0.119 0.000 1.308 234 I CB 1.263 39.228 38.000 -0.059 0.000 1.400 234 I HN 0.205 nan 8.210 nan 0.000 0.488 235 V N 7.567 127.339 119.914 -0.237 0.000 2.318 235 V HA 0.135 4.255 4.120 -0.001 0.000 0.271 235 V C -0.575 175.507 176.094 -0.020 0.000 1.030 235 V CA -0.585 61.602 62.300 -0.187 0.000 0.844 235 V CB 0.472 32.033 31.823 -0.437 0.000 1.015 235 V HN 0.439 nan 8.190 nan 0.000 0.460 236 Y N 3.916 124.164 120.300 -0.087 0.000 2.367 236 Y HA 0.435 4.984 4.550 -0.001 0.000 0.342 236 Y C 0.170 176.068 175.900 -0.003 0.000 0.979 236 Y CA -0.731 57.360 58.100 -0.015 0.000 1.161 236 Y CB 1.069 39.476 38.460 -0.088 0.000 1.155 236 Y HN 0.637 nan 8.280 nan 0.000 0.503 237 D N 3.691 123.928 120.400 -0.271 0.000 2.412 237 D HA 0.109 4.748 4.640 -0.001 0.000 0.224 237 D C -0.089 176.019 176.300 -0.320 0.000 1.093 237 D CA -0.074 53.814 54.000 -0.187 0.000 0.850 237 D CB 0.934 41.732 40.800 -0.005 0.000 1.046 237 D HN 0.582 nan 8.370 nan 0.000 0.507 238 S N 2.082 117.653 115.700 -0.216 0.000 2.561 238 S HA 0.290 4.760 4.470 -0.001 0.000 0.245 238 S C 1.530 176.044 174.600 -0.143 0.000 1.001 238 S CA -0.109 58.021 58.200 -0.117 0.000 1.002 238 S CB 0.633 63.895 63.200 0.103 0.000 0.805 238 S HN 0.367 nan 8.310 nan 0.000 0.458 239 A N 0.735 123.379 122.820 -0.294 0.000 2.076 239 A HA 0.037 4.357 4.320 -0.001 0.000 0.220 239 A C 1.121 178.341 177.584 -0.607 0.000 1.160 239 A CA 0.991 52.690 52.037 -0.563 0.000 0.653 239 A CB -0.719 17.852 19.000 -0.716 0.000 0.801 239 A HN 0.712 nan 8.150 nan 0.000 0.455 240 Y N -1.716 118.601 120.300 0.028 0.000 2.584 240 Y HA 0.461 5.011 4.550 -0.000 0.000 0.254 240 Y C 2.115 178.233 175.900 0.363 0.000 1.177 240 Y CA -0.249 57.992 58.100 0.235 0.000 1.216 240 Y CB -0.210 38.277 38.460 0.045 0.000 1.172 240 Y HN 0.256 nan 8.280 nan 0.000 0.529 241 A N 0.199 123.244 122.820 0.375 0.000 1.972 241 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 241 A C 2.035 179.746 177.584 0.213 0.000 1.169 241 A CA 1.440 53.636 52.037 0.266 0.000 0.635 241 A CB -0.477 18.647 19.000 0.205 0.000 0.810 241 A HN 0.463 nan 8.150 nan 0.000 0.446 242 M N -1.742 117.948 119.600 0.150 0.000 2.630 242 M HA -0.059 4.420 4.480 -0.001 0.000 0.254 242 M C 0.887 177.114 176.300 -0.121 0.000 1.092 242 M CA 0.838 56.035 55.300 -0.172 0.000 1.087 242 M CB -0.205 31.894 32.600 -0.835 0.000 1.453 242 M HN 0.550 nan 8.290 nan 0.000 0.509 243 Y N -0.627 119.754 120.300 0.135 0.000 2.529 243 Y HA 0.112 4.662 4.550 -0.001 0.000 0.290 243 Y C 0.886 176.812 175.900 0.043 0.000 1.177 243 Y CA -0.219 57.941 58.100 0.100 0.000 1.305 243 Y CB -0.241 38.289 38.460 0.117 0.000 1.047 243 Y HN 0.155 nan 8.280 nan 0.000 0.522 244 M N -0.367 119.324 119.600 0.151 0.000 2.260 244 M HA -0.047 4.433 4.480 -0.001 0.000 0.348 244 M C 1.022 177.362 176.300 0.066 0.000 1.342 244 M CA 0.768 56.127 55.300 0.099 0.000 1.040 244 M CB 0.598 33.253 32.600 0.093 0.000 1.810 244 M HN -0.001 nan 8.290 nan 0.000 0.453 245 S N 1.417 117.149 115.700 0.052 0.000 2.641 245 S HA 0.162 4.632 4.470 -0.001 0.000 0.239 245 S C -0.086 174.535 174.600 0.035 0.000 1.081 245 S CA -0.275 57.949 58.200 0.040 0.000 0.904 245 S CB 0.230 63.448 63.200 0.031 0.000 0.803 245 S HN 0.736 nan 8.310 nan 0.000 0.510 246 D N 2.487 122.907 120.400 0.032 0.000 2.378 246 D HA 0.088 4.728 4.640 -0.001 0.000 0.238 246 D C -0.282 176.038 176.300 0.033 0.000 1.180 246 D CA 0.268 54.285 54.000 0.029 0.000 0.895 246 D CB 0.318 41.135 40.800 0.028 0.000 1.192 246 D HN 0.048 nan 8.370 nan 0.000 0.438 247 D N 0.986 121.403 120.400 0.027 0.000 2.619 247 D HA 0.069 4.709 4.640 -0.001 0.000 0.224 247 D C -0.858 175.458 176.300 0.028 0.000 1.133 247 D CA -0.210 53.806 54.000 0.027 0.000 1.017 247 D CB -0.860 39.952 40.800 0.020 0.000 1.077 247 D HN 0.225 nan 8.370 nan 0.000 0.503 248 N N 1.492 120.216 118.700 0.040 0.000 2.362 248 N HA 0.480 5.220 4.740 -0.001 0.000 0.299 248 N C -2.569 172.978 175.510 0.062 0.000 1.170 248 N CA -1.785 51.293 53.050 0.046 0.000 0.825 248 N CB 1.495 40.018 38.487 0.060 0.000 1.299 248 N HN 0.049 nan 8.380 nan 0.000 0.502 249 P HA 0.082 nan 4.420 nan 0.000 0.266 249 P C -0.170 177.204 177.300 0.123 0.000 1.195 249 P CA 0.124 63.266 63.100 0.070 0.000 0.768 249 P CB 0.805 32.525 31.700 0.033 0.000 0.838 250 R N 0.287 120.865 120.500 0.131 0.000 2.265 250 R HA 0.176 4.515 4.340 -0.001 0.000 0.194 250 R C 0.644 177.090 176.300 0.244 0.000 0.931 250 R CA 0.371 56.580 56.100 0.182 0.000 1.032 250 R CB 0.361 30.747 30.300 0.143 0.000 0.980 250 R HN 0.397 nan 8.270 nan 0.000 0.497 251 S N -0.167 115.636 115.700 0.172 0.000 2.526 251 S HA 0.207 4.676 4.470 -0.001 0.000 0.293 251 S C 0.550 175.020 174.600 -0.216 0.000 1.092 251 S CA -0.704 57.579 58.200 0.139 0.000 0.980 251 S CB 1.577 64.990 63.200 0.355 0.000 1.048 251 S HN 0.087 nan 8.310 nan 0.000 0.483 252 I N 3.991 124.089 120.570 -0.787 0.000 2.423 252 I HA 0.027 4.197 4.170 -0.001 0.000 0.254 252 I C 0.931 176.734 176.117 -0.523 0.000 1.151 252 I CA 1.480 62.193 61.300 -0.979 0.000 1.421 252 I CB -0.431 36.732 38.000 -1.396 0.000 1.079 252 I HN 0.740 nan 8.210 nan 0.000 0.431 253 F N 0.690 120.597 119.950 -0.073 0.000 2.699 253 F HA -0.007 4.519 4.527 -0.000 0.000 0.298 253 F C 2.202 178.008 175.800 0.010 0.000 1.154 253 F CA 0.540 58.536 58.000 -0.008 0.000 1.457 253 F CB -0.993 38.041 39.000 0.057 0.000 1.106 253 F HN 0.193 nan 8.300 nan 0.000 0.585 254 E N 0.091 120.358 120.200 0.112 0.000 2.338 254 E HA -0.088 4.262 4.350 -0.001 0.000 0.197 254 E C 0.340 176.956 176.600 0.026 0.000 1.007 254 E CA 0.398 56.840 56.400 0.072 0.000 0.849 254 E CB 0.112 29.840 29.700 0.046 0.000 0.774 254 E HN 0.170 nan 8.360 nan 0.000 0.506 255 I N 2.618 123.180 120.570 -0.013 0.000 2.301 255 I HA 0.178 4.348 4.170 -0.001 0.000 0.292 255 I C -2.326 173.795 176.117 0.007 0.000 1.046 255 I CA -3.293 57.990 61.300 -0.028 0.000 1.282 255 I CB 0.181 38.131 38.000 -0.083 0.000 1.409 255 I HN -0.310 nan 8.210 nan 0.000 0.484 256 P HA 0.172 nan 4.420 nan 0.000 0.262 256 P C 0.960 178.267 177.300 0.012 0.000 1.182 256 P CA 0.700 63.812 63.100 0.020 0.000 0.761 256 P CB 0.645 32.352 31.700 0.011 0.000 0.795 257 G N 2.796 111.609 108.800 0.022 0.000 2.232 257 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.226 257 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.226 257 G C 1.208 176.123 174.900 0.026 0.000 0.996 257 G CA 0.372 45.481 45.100 0.015 0.000 0.626 257 G HN 0.651 nan 8.290 nan 0.000 0.509 258 A N 1.192 124.037 122.820 0.042 0.000 2.024 258 A HA 0.057 4.376 4.320 -0.001 0.000 0.220 258 A C 2.103 179.782 177.584 0.159 0.000 1.164 258 A CA 2.301 54.369 52.037 0.052 0.000 0.643 258 A CB -0.403 18.599 19.000 0.003 0.000 0.806 258 A HN 0.990 nan 8.150 nan 0.000 0.451 259 E N 0.663 120.964 120.200 0.169 0.000 2.338 259 E HA -0.197 4.153 4.350 -0.001 0.000 0.197 259 E C 1.049 177.681 176.600 0.053 0.000 1.007 259 E CA 1.431 57.901 56.400 0.118 0.000 0.849 259 E CB -0.409 29.301 29.700 0.017 0.000 0.774 259 E HN 0.780 nan 8.360 nan 0.000 0.506 260 E N 0.320 120.541 120.200 0.035 0.000 2.452 260 E HA 0.017 4.367 4.350 -0.001 0.000 0.197 260 E C 1.555 178.153 176.600 -0.004 0.000 1.022 260 E CA 0.748 57.151 56.400 0.005 0.000 0.890 260 E CB 0.841 30.539 29.700 -0.003 0.000 0.918 260 E HN 0.304 nan 8.360 nan 0.000 0.496 261 V N -4.090 115.827 119.914 0.006 0.000 3.392 261 V HA 0.553 4.672 4.120 -0.001 0.000 0.285 261 V C 0.210 176.290 176.094 -0.024 0.000 1.582 261 V CA -0.164 62.123 62.300 -0.022 0.000 1.034 261 V CB 0.660 32.462 31.823 -0.036 0.000 0.846 261 V HN 0.037 nan 8.190 nan 0.000 0.431 262 A N 2.050 124.883 122.820 0.021 0.000 2.454 262 A HA 0.988 5.308 4.320 -0.001 0.000 0.302 262 A C -0.620 177.030 177.584 0.110 0.000 1.079 262 A CA -0.578 51.455 52.037 -0.006 0.000 0.731 262 A CB 2.025 20.938 19.000 -0.145 0.000 1.299 262 A HN 0.739 nan 8.150 nan 0.000 0.413 263 M N 0.001 119.628 119.600 0.046 0.000 2.727 263 M HA 0.871 5.350 4.480 -0.001 0.000 0.300 263 M C -0.715 175.614 176.300 0.049 0.000 1.246 263 M CA -0.500 54.883 55.300 0.138 0.000 0.835 263 M CB 2.051 34.664 32.600 0.022 0.000 1.755 263 M HN 0.669 nan 8.290 nan 0.000 0.473 264 E N 0.322 120.601 120.200 0.132 0.000 2.272 264 E HA 0.498 4.848 4.350 -0.001 0.000 0.269 264 E C -1.819 174.818 176.600 0.061 0.000 0.877 264 E CA -0.536 55.933 56.400 0.115 0.000 0.755 264 E CB 2.591 32.395 29.700 0.174 0.000 1.192 264 E HN 0.804 nan 8.360 nan 0.000 0.422 265 T N 1.859 116.395 114.554 -0.030 0.000 2.841 265 T HA 0.844 5.194 4.350 -0.001 0.000 0.283 265 T C -1.289 173.193 174.700 -0.364 0.000 1.000 265 T CA -0.040 61.952 62.100 -0.180 0.000 0.977 265 T CB 1.265 70.075 68.868 -0.096 0.000 0.979 265 T HN 0.592 nan 8.240 nan 0.000 0.446 266 A N 2.693 125.061 122.820 -0.754 0.000 2.529 266 A HA 0.932 5.251 4.320 -0.001 0.000 0.296 266 A C -0.762 176.154 177.584 -1.112 0.000 1.205 266 A CA -0.678 50.743 52.037 -1.026 0.000 0.671 266 A CB 1.551 19.717 19.000 -1.389 0.000 1.301 266 A HN 0.977 nan 8.150 nan 0.000 0.450 267 S N -1.935 113.141 115.700 -1.041 0.000 2.565 267 S HA 0.624 5.094 4.470 -0.001 0.000 0.269 267 S C -1.025 173.246 174.600 -0.548 0.000 1.153 267 S CA -0.400 57.449 58.200 -0.584 0.000 0.835 267 S CB 0.659 63.614 63.200 -0.408 0.000 1.122 267 S HN 0.707 nan 8.310 nan 0.000 0.462 268 F N 1.729 121.655 119.950 -0.041 0.000 2.797 268 F HA 0.200 4.727 4.527 -0.001 0.000 0.302 268 F C 2.400 178.123 175.800 -0.128 0.000 1.130 268 F CA 0.233 58.200 58.000 -0.054 0.000 1.387 268 F CB 0.052 38.986 39.000 -0.110 0.000 1.107 268 F HN 0.511 nan 8.300 nan 0.000 0.577 269 S N 0.478 116.177 115.700 -0.001 0.000 2.359 269 S HA -0.216 4.254 4.470 -0.001 0.000 0.223 269 S C 1.775 176.343 174.600 -0.054 0.000 1.039 269 S CA 1.660 59.867 58.200 0.011 0.000 1.042 269 S CB -0.282 62.866 63.200 -0.086 0.000 0.915 269 S HN 0.433 nan 8.310 nan 0.000 0.439 270 N N -0.317 118.253 118.700 -0.216 0.000 2.398 270 N HA 0.066 4.806 4.740 -0.001 0.000 0.188 270 N C 0.507 176.251 175.510 0.390 0.000 1.122 270 N CA 0.502 53.564 53.050 0.020 0.000 0.866 270 N CB 0.052 38.546 38.487 0.012 0.000 0.970 270 N HN 0.445 nan 8.380 nan 0.000 0.462 271 Y N 0.026 120.449 120.300 0.204 0.000 2.500 271 Y HA 0.395 4.944 4.550 -0.001 0.000 0.284 271 Y C 1.892 177.892 175.900 0.166 0.000 1.118 271 Y CA -0.459 57.750 58.100 0.183 0.000 1.241 271 Y CB -0.189 38.348 38.460 0.129 0.000 1.171 271 Y HN -0.039 nan 8.280 nan 0.000 0.540 272 A N -1.056 121.926 122.820 0.270 0.000 2.508 272 A HA 0.552 4.871 4.320 -0.001 0.000 0.250 272 A C 1.587 179.327 177.584 0.259 0.000 1.208 272 A CA 0.410 52.532 52.037 0.140 0.000 0.960 272 A CB -0.439 18.410 19.000 -0.252 0.000 1.099 272 A HN 0.491 nan 8.150 nan 0.000 0.542 273 G N -1.057 107.902 108.800 0.265 0.000 2.160 273 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 273 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 273 G C 0.121 175.231 174.900 0.351 0.000 1.022 273 G CA 0.291 45.535 45.100 0.240 0.000 0.741 273 G HN 0.342 nan 8.290 nan 0.000 0.508 274 F N 1.821 121.818 119.950 0.078 0.000 2.695 274 F HA 0.143 4.670 4.527 -0.000 0.000 0.301 274 F C 2.592 178.413 175.800 0.035 0.000 1.182 274 F CA 0.733 58.778 58.000 0.074 0.000 1.412 274 F CB -0.559 38.527 39.000 0.144 0.000 1.056 274 F HN 0.325 nan 8.300 nan 0.000 0.522 275 T N -3.381 111.257 114.554 0.139 0.000 2.759 275 T HA -0.157 4.193 4.350 -0.001 0.000 0.269 275 T C 2.324 177.044 174.700 0.032 0.000 1.042 275 T CA 1.493 63.621 62.100 0.045 0.000 1.140 275 T CB -0.615 68.239 68.868 -0.023 0.000 0.864 275 T HN 0.335 nan 8.240 nan 0.000 0.455 276 G N -0.026 108.784 108.800 0.016 0.000 2.796 276 G HA2 0.220 4.180 3.960 -0.001 0.000 0.210 276 G HA3 0.220 4.180 3.960 -0.001 0.000 0.210 276 G C 1.475 176.342 174.900 -0.055 0.000 1.146 276 G CA 0.308 45.401 45.100 -0.012 0.000 0.779 276 G HN 0.472 nan 8.290 nan 0.000 0.535 277 V N 0.134 119.974 119.914 -0.123 0.000 2.535 277 V HA 0.123 4.242 4.120 -0.001 0.000 0.246 277 V C 0.815 176.824 176.094 -0.142 0.000 1.045 277 V CA 0.412 62.542 62.300 -0.283 0.000 1.058 277 V CB -0.498 30.817 31.823 -0.846 0.000 0.689 277 V HN 0.427 nan 8.190 nan 0.000 0.461 278 R N 0.329 120.833 120.500 0.008 0.000 2.093 278 R HA -0.062 4.277 4.340 -0.001 0.000 0.372 278 R C -1.158 175.271 176.300 0.215 0.000 1.105 278 R CA 0.236 56.406 56.100 0.117 0.000 0.794 278 R CB -1.777 28.575 30.300 0.086 0.000 2.512 278 R HN 0.311 nan 8.270 nan 0.000 0.483 279 L N 0.875 122.316 121.223 0.363 0.000 2.676 279 L HA 0.720 5.059 4.340 -0.001 0.000 0.262 279 L C 0.114 177.318 176.870 0.555 0.000 0.932 279 L CA 0.418 55.541 54.840 0.471 0.000 0.932 279 L CB 2.079 44.469 42.059 0.552 0.000 1.355 279 L HN 0.735 nan 8.230 nan 0.000 0.421 280 G N 2.901 111.978 108.800 0.461 0.000 2.975 280 G HA2 0.788 4.748 3.960 -0.001 0.000 0.291 280 G HA3 0.788 4.748 3.960 -0.001 0.000 0.291 280 G C -2.117 173.116 174.900 0.556 0.000 1.334 280 G CA -0.250 45.065 45.100 0.358 0.000 0.843 280 G HN 0.725 nan 8.290 nan 0.000 0.548 281 W N -1.999 119.412 121.300 0.186 0.000 3.066 281 W HA 0.750 5.410 4.660 -0.001 0.000 0.330 281 W C -1.296 175.339 176.519 0.194 0.000 1.253 281 W CA -1.070 56.416 57.345 0.237 0.000 1.187 281 W CB 0.969 30.595 29.460 0.276 0.000 1.434 281 W HN 0.600 nan 8.180 nan 0.000 0.572 282 T N 1.770 116.580 114.554 0.426 0.000 2.876 282 T HA 0.597 4.947 4.350 -0.001 0.000 0.289 282 T C -1.444 173.528 174.700 0.453 0.000 1.014 282 T CA -0.612 61.633 62.100 0.242 0.000 0.986 282 T CB 1.861 70.730 68.868 0.002 0.000 1.021 282 T HN 0.434 nan 8.240 nan 0.000 0.458 283 V N 4.219 124.329 119.914 0.328 0.000 2.409 283 V HA 0.551 4.671 4.120 -0.001 0.000 0.291 283 V C -0.501 175.714 176.094 0.202 0.000 1.020 283 V CA -0.715 61.744 62.300 0.266 0.000 0.848 283 V CB 1.295 33.169 31.823 0.085 0.000 0.990 283 V HN 0.755 nan 8.190 nan 0.000 0.430 284 I N 7.579 128.268 120.570 0.198 0.000 2.410 284 I HA 0.409 4.578 4.170 -0.001 0.000 0.286 284 I C -2.344 173.795 176.117 0.036 0.000 1.009 284 I CA -1.897 59.466 61.300 0.104 0.000 1.111 284 I CB 2.548 40.571 38.000 0.039 0.000 1.262 284 I HN 0.424 nan 8.210 nan 0.000 0.443 285 P HA 0.206 nan 4.420 nan 0.000 0.276 285 P C -0.052 177.204 177.300 -0.073 0.000 1.244 285 P CA -0.469 62.537 63.100 -0.156 0.000 0.801 285 P CB 1.353 32.918 31.700 -0.226 0.000 1.006 286 K N 0.788 121.139 120.400 -0.082 0.000 2.209 286 K HA -0.112 4.208 4.320 -0.001 0.000 0.204 286 K C 1.554 178.119 176.600 -0.058 0.000 1.048 286 K CA 1.480 57.731 56.287 -0.060 0.000 0.940 286 K CB -0.137 32.326 32.500 -0.061 0.000 0.729 286 K HN 0.426 nan 8.250 nan 0.000 0.451 287 K N 0.629 120.996 120.400 -0.056 0.000 2.444 287 K HA 0.030 4.350 4.320 -0.001 0.000 0.193 287 K C -0.190 176.387 176.600 -0.039 0.000 1.024 287 K CA -0.125 56.137 56.287 -0.042 0.000 1.077 287 K CB 0.195 32.676 32.500 -0.032 0.000 0.833 287 K HN -0.036 nan 8.250 nan 0.000 0.517 288 L N 2.192 123.386 121.223 -0.048 0.000 2.295 288 L HA 0.261 4.601 4.340 -0.001 0.000 0.288 288 L C -1.004 175.802 176.870 -0.106 0.000 1.079 288 L CA 0.070 54.873 54.840 -0.062 0.000 0.830 288 L CB 0.137 42.164 42.059 -0.053 0.000 1.200 288 L HN -0.039 nan 8.230 nan 0.000 0.438 289 L N 4.866 126.036 121.223 -0.089 0.000 2.381 289 L HA 0.465 4.805 4.340 -0.001 0.000 0.268 289 L C -0.601 176.252 176.870 -0.028 0.000 0.997 289 L CA -1.032 53.771 54.840 -0.061 0.000 0.818 289 L CB 1.466 43.528 42.059 0.004 0.000 1.310 289 L HN 0.330 nan 8.230 nan 0.000 0.416 290 Y N 0.241 120.613 120.300 0.120 0.000 2.279 290 Y HA -0.067 4.483 4.550 -0.001 0.000 0.350 290 Y C 1.869 177.816 175.900 0.079 0.000 1.288 290 Y CA 0.414 58.581 58.100 0.113 0.000 1.547 290 Y CB 0.671 39.228 38.460 0.163 0.000 1.381 290 Y HN 0.731 nan 8.280 nan 0.000 0.630 291 S N -0.642 115.216 115.700 0.263 0.000 2.442 291 S HA -0.178 4.292 4.470 -0.001 0.000 0.236 291 S C 0.941 175.610 174.600 0.116 0.000 1.007 291 S CA 1.326 59.606 58.200 0.133 0.000 0.965 291 S CB -0.494 62.756 63.200 0.083 0.000 0.773 291 S HN 0.778 nan 8.310 nan 0.000 0.504 292 D N 0.030 120.520 120.400 0.150 0.000 2.328 292 D HA 0.280 4.920 4.640 -0.001 0.000 0.221 292 D C 1.392 177.789 176.300 0.161 0.000 1.072 292 D CA 0.512 54.589 54.000 0.128 0.000 0.850 292 D CB -0.531 40.332 40.800 0.104 0.000 0.922 292 D HN 0.574 nan 8.370 nan 0.000 0.516 293 G N -0.128 108.777 108.800 0.175 0.000 2.176 293 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.253 293 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.253 293 G C -0.047 174.956 174.900 0.172 0.000 0.979 293 G CA -0.029 45.154 45.100 0.139 0.000 0.641 293 G HN 0.403 nan 8.290 nan 0.000 0.530 294 F N 3.964 123.999 119.950 0.141 0.000 2.495 294 F HA 0.516 5.043 4.527 -0.001 0.000 0.365 294 F C -1.531 174.356 175.800 0.144 0.000 1.090 294 F CA -1.975 56.123 58.000 0.162 0.000 1.235 294 F CB 0.968 40.099 39.000 0.219 0.000 1.119 294 F HN -0.041 nan 8.300 nan 0.000 0.562 295 P HA 0.010 nan 4.420 nan 0.000 0.271 295 P C 0.743 177.988 177.300 -0.091 0.000 1.226 295 P CA 0.082 63.040 63.100 -0.237 0.000 0.765 295 P CB 1.179 32.704 31.700 -0.291 0.000 0.835 296 V N 3.778 123.605 119.914 -0.146 0.000 2.392 296 V HA -0.297 3.823 4.120 -0.001 0.000 0.249 296 V C 2.515 178.624 176.094 0.025 0.000 1.059 296 V CA 2.697 64.890 62.300 -0.177 0.000 1.051 296 V CB -1.577 30.015 31.823 -0.386 0.000 0.658 296 V HN 0.611 nan 8.190 nan 0.000 0.455 297 A N -0.529 122.304 122.820 0.021 0.000 2.024 297 A HA -0.235 4.085 4.320 -0.001 0.000 0.220 297 A C 2.314 180.026 177.584 0.214 0.000 1.164 297 A CA 1.836 53.954 52.037 0.135 0.000 0.643 297 A CB -0.403 18.728 19.000 0.218 0.000 0.806 297 A HN 0.556 nan 8.150 nan 0.000 0.451 298 K N -0.666 119.822 120.400 0.148 0.000 2.103 298 K HA -0.110 4.210 4.320 -0.001 0.000 0.204 298 K C 1.246 178.037 176.600 0.318 0.000 1.052 298 K CA 1.279 57.681 56.287 0.192 0.000 0.945 298 K CB -0.143 32.361 32.500 0.007 0.000 0.722 298 K HN 0.349 nan 8.250 nan 0.000 0.443 299 D N 0.255 120.904 120.400 0.415 0.000 2.149 299 D HA -0.112 4.528 4.640 -0.001 0.000 0.201 299 D C 1.551 177.962 176.300 0.186 0.000 0.972 299 D CA 0.666 54.861 54.000 0.324 0.000 0.835 299 D CB -0.105 40.927 40.800 0.386 0.000 0.966 299 D HN 0.012 nan 8.370 nan 0.000 0.476 300 F N 1.914 121.834 119.950 -0.050 0.000 2.134 300 F HA -0.145 4.381 4.527 -0.000 0.000 0.299 300 F C 1.975 177.682 175.800 -0.155 0.000 1.097 300 F CA 1.130 58.988 58.000 -0.236 0.000 1.264 300 F CB -0.382 38.295 39.000 -0.539 0.000 1.001 300 F HN -0.056 nan 8.300 nan 0.000 0.479 301 N N 0.344 119.064 118.700 0.034 0.000 2.104 301 N HA -0.271 4.469 4.740 -0.001 0.000 0.190 301 N C 2.154 177.689 175.510 0.040 0.000 1.024 301 N CA 1.302 54.451 53.050 0.166 0.000 0.853 301 N CB -0.216 38.469 38.487 0.330 0.000 1.008 301 N HN 0.167 nan 8.380 nan 0.000 0.424 302 R N 1.146 121.676 120.500 0.050 0.000 2.081 302 R HA 0.024 4.364 4.340 -0.001 0.000 0.235 302 R C 2.236 178.513 176.300 -0.037 0.000 1.131 302 R CA 0.924 57.041 56.100 0.029 0.000 0.960 302 R CB -0.690 29.647 30.300 0.062 0.000 0.856 302 R HN 0.257 nan 8.270 nan 0.000 0.436 303 I N 1.193 121.700 120.570 -0.105 0.000 2.163 303 I HA -0.243 3.927 4.170 -0.001 0.000 0.243 303 I C 2.125 178.128 176.117 -0.189 0.000 1.085 303 I CA 1.443 62.648 61.300 -0.158 0.000 1.347 303 I CB -1.062 36.814 38.000 -0.207 0.000 1.044 303 I HN 0.299 nan 8.210 nan 0.000 0.408 304 I N -1.957 118.421 120.570 -0.320 0.000 2.928 304 I HA -0.086 4.084 4.170 -0.001 0.000 0.266 304 I C 2.315 178.469 176.117 0.062 0.000 1.234 304 I CA 1.016 62.233 61.300 -0.138 0.000 1.483 304 I CB -1.179 36.685 38.000 -0.226 0.000 1.097 304 I HN 0.001 nan 8.210 nan 0.000 0.455 305 C N 0.599 119.904 119.300 0.009 0.000 2.533 305 C HA 0.130 4.590 4.460 -0.001 0.000 0.272 305 C C 2.494 177.480 174.990 -0.007 0.000 1.371 305 C CA 1.102 60.126 59.018 0.011 0.000 1.758 305 C CB -1.106 26.641 27.740 0.013 0.000 1.972 305 C HN 0.620 nan 8.230 nan 0.000 0.522 306 T N -1.716 112.837 114.554 -0.002 0.000 3.018 306 T HA 0.014 4.364 4.350 -0.001 0.000 0.246 306 T C 1.246 175.954 174.700 0.014 0.000 1.026 306 T CA 0.743 62.841 62.100 -0.005 0.000 1.081 306 T CB -0.033 68.831 68.868 -0.008 0.000 0.970 306 T HN 0.489 nan 8.240 nan 0.000 0.475 307 C N 1.272 120.594 119.300 0.036 0.000 3.038 307 C HA 0.612 5.072 4.460 -0.001 0.000 0.279 307 C C -0.203 174.891 174.990 0.172 0.000 1.276 307 C CA -0.968 58.089 59.018 0.064 0.000 1.697 307 C CB -1.254 26.500 27.740 0.024 0.000 2.032 307 C HN 0.463 nan 8.230 nan 0.000 0.636 308 F N 0.864 120.792 119.950 -0.038 0.000 2.654 308 F HA 0.468 4.995 4.527 -0.001 0.000 0.308 308 F C -0.430 175.368 175.800 -0.004 0.000 1.108 308 F CA -0.840 57.152 58.000 -0.014 0.000 0.957 308 F CB 1.097 40.080 39.000 -0.028 0.000 1.309 308 F HN -0.240 nan 8.300 nan 0.000 0.446 309 N N 1.922 120.303 118.700 -0.531 0.000 2.291 309 N HA 0.422 5.162 4.740 -0.001 0.000 0.244 309 N C -0.361 174.800 175.510 -0.583 0.000 1.216 309 N CA 0.722 53.530 53.050 -0.403 0.000 0.879 309 N CB 1.070 39.486 38.487 -0.118 0.000 1.167 309 N HN 1.071 nan 8.380 nan 0.000 0.515 310 G N 0.086 108.073 108.800 -1.356 0.000 2.629 310 G HA2 0.125 4.084 3.960 -0.001 0.000 0.686 310 G HA3 0.125 4.084 3.960 -0.001 0.000 0.686 310 G C -0.465 174.077 174.900 -0.597 0.000 1.232 310 G CA -0.539 44.090 45.100 -0.784 0.000 0.803 310 G HN 0.333 nan 8.290 nan 0.000 0.638 311 A N 0.805 123.633 122.820 0.014 0.000 2.406 311 A HA 0.764 5.084 4.320 -0.001 0.000 0.243 311 A C 1.325 178.945 177.584 0.060 0.000 1.082 311 A CA 1.180 53.337 52.037 0.199 0.000 0.786 311 A CB 0.586 19.768 19.000 0.303 0.000 1.029 311 A HN 2.435 nan 8.150 nan 0.000 0.495 312 S N 0.456 116.195 115.700 0.065 0.000 2.552 312 S HA -0.022 4.447 4.470 -0.001 0.000 0.289 312 S C 1.476 176.077 174.600 0.002 0.000 1.304 312 S CA 0.071 58.277 58.200 0.010 0.000 1.063 312 S CB -0.128 63.073 63.200 0.001 0.000 0.848 312 S HN 0.853 nan 8.310 nan 0.000 0.499 313 N N 5.996 124.677 118.700 -0.032 0.000 2.223 313 N HA -0.148 4.591 4.740 -0.001 0.000 0.185 313 N C 1.434 176.923 175.510 -0.034 0.000 1.016 313 N CA 1.786 54.813 53.050 -0.039 0.000 0.863 313 N CB -0.627 37.811 38.487 -0.082 0.000 0.983 313 N HN 0.704 nan 8.380 nan 0.000 0.429 314 I N 0.304 120.846 120.570 -0.046 0.000 2.252 314 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 314 I C 1.906 177.991 176.117 -0.052 0.000 1.102 314 I CA 0.879 62.146 61.300 -0.055 0.000 1.385 314 I CB -0.254 37.701 38.000 -0.075 0.000 1.064 314 I HN 0.086 nan 8.210 nan 0.000 0.414 315 S N 0.190 115.859 115.700 -0.050 0.000 2.382 315 S HA -0.207 4.262 4.470 -0.001 0.000 0.228 315 S C 1.950 176.588 174.600 0.064 0.000 1.027 315 S CA 1.173 59.346 58.200 -0.046 0.000 0.991 315 S CB -0.269 62.920 63.200 -0.018 0.000 0.823 315 S HN 0.470 nan 8.310 nan 0.000 0.469 316 Q N 0.769 120.606 119.800 0.060 0.000 2.124 316 Q HA -0.034 4.306 4.340 -0.001 0.000 0.202 316 Q C 2.530 178.552 176.000 0.036 0.000 0.977 316 Q CA 1.325 57.170 55.803 0.071 0.000 0.850 316 Q CB -0.370 28.407 28.738 0.066 0.000 0.901 316 Q HN 0.607 nan 8.270 nan 0.000 0.429 317 A N 0.943 123.773 122.820 0.017 0.000 1.933 317 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 317 A C 2.259 179.858 177.584 0.025 0.000 1.175 317 A CA 1.614 53.656 52.037 0.009 0.000 0.628 317 A CB -1.043 17.954 19.000 -0.006 0.000 0.814 317 A HN 0.477 nan 8.150 nan 0.000 0.444 318 G N -0.531 108.306 108.800 0.062 0.000 2.402 318 G HA2 0.030 3.990 3.960 -0.001 0.000 0.216 318 G HA3 0.030 3.990 3.960 -0.001 0.000 0.216 318 G C 1.746 176.699 174.900 0.089 0.000 1.162 318 G CA 1.341 46.541 45.100 0.167 0.000 0.777 318 G HN 0.775 nan 8.290 nan 0.000 0.539 319 A N 0.353 123.162 122.820 -0.019 0.000 1.933 319 A HA 0.061 4.381 4.320 -0.001 0.000 0.218 319 A C 2.350 179.781 177.584 -0.255 0.000 1.175 319 A CA 1.603 53.345 52.037 -0.492 0.000 0.628 319 A CB -0.435 18.251 19.000 -0.523 0.000 0.814 319 A HN 0.391 nan 8.150 nan 0.000 0.444 320 L N -0.246 120.927 121.223 -0.083 0.000 2.042 320 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 320 L C 2.697 179.548 176.870 -0.033 0.000 1.076 320 L CA 2.095 56.914 54.840 -0.035 0.000 0.749 320 L CB -0.597 41.456 42.059 -0.011 0.000 0.893 320 L HN 0.350 nan 8.230 nan 0.000 0.432 321 A N -1.785 121.019 122.820 -0.027 0.000 2.015 321 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 321 A C 2.359 179.934 177.584 -0.015 0.000 1.163 321 A CA 1.587 53.618 52.037 -0.010 0.000 0.646 321 A CB -1.395 17.614 19.000 0.015 0.000 0.806 321 A HN 0.623 nan 8.150 nan 0.000 0.448 322 C N -0.754 118.514 119.300 -0.052 0.000 2.422 322 C HA 0.016 4.475 4.460 -0.001 0.000 0.279 322 C C 1.491 176.508 174.990 0.046 0.000 1.305 322 C CA 0.371 59.386 59.018 -0.006 0.000 1.757 322 C CB -1.267 26.451 27.740 -0.037 0.000 1.962 322 C HN 0.526 nan 8.230 nan 0.000 0.499 323 L N 1.922 123.158 121.223 0.022 0.000 2.865 323 L HA 0.228 4.568 4.340 -0.001 0.000 0.233 323 L C 0.481 177.322 176.870 -0.048 0.000 1.320 323 L CA 0.140 54.969 54.840 -0.018 0.000 1.225 323 L CB -0.998 41.048 42.059 -0.022 0.000 1.542 323 L HN 0.458 nan 8.230 nan 0.000 0.432 324 T N -5.079 109.453 114.554 -0.037 0.000 2.883 324 T HA 0.442 4.792 4.350 -0.001 0.000 0.296 324 T C -2.345 172.332 174.700 -0.038 0.000 1.117 324 T CA -1.745 60.333 62.100 -0.037 0.000 1.006 324 T CB 2.302 71.157 68.868 -0.021 0.000 1.191 324 T HN -0.239 nan 8.240 nan 0.000 0.508 325 P HA -0.108 nan 4.420 nan 0.000 0.215 325 P C 1.348 178.633 177.300 -0.025 0.000 1.157 325 P CA 1.207 64.283 63.100 -0.039 0.000 0.874 325 P CB 0.182 31.860 31.700 -0.036 0.000 0.790 326 E N -0.802 119.389 120.200 -0.014 0.000 2.106 326 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 326 E C 2.189 178.795 176.600 0.010 0.000 0.984 326 E CA 1.204 57.603 56.400 -0.001 0.000 0.806 326 E CB -0.826 28.875 29.700 0.002 0.000 0.750 326 E HN 0.144 nan 8.360 nan 0.000 0.458 327 G N 1.011 109.816 108.800 0.009 0.000 2.402 327 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 327 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 327 G C 1.541 176.463 174.900 0.036 0.000 1.162 327 G CA 0.538 45.653 45.100 0.024 0.000 0.777 327 G HN 0.181 nan 8.290 nan 0.000 0.539 328 L N 0.131 121.362 121.223 0.014 0.000 2.093 328 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 328 L C 2.752 179.640 176.870 0.030 0.000 1.085 328 L CA 1.434 56.281 54.840 0.011 0.000 0.755 328 L CB -0.326 41.707 42.059 -0.044 0.000 0.904 328 L HN 0.368 nan 8.230 nan 0.000 0.435 329 E N 0.490 120.698 120.200 0.013 0.000 2.077 329 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 329 E C 2.206 178.853 176.600 0.079 0.000 0.989 329 E CA 1.285 57.703 56.400 0.029 0.000 0.800 329 E CB 0.007 29.710 29.700 0.005 0.000 0.746 329 E HN 0.453 nan 8.360 nan 0.000 0.452 330 A N 0.979 123.835 122.820 0.059 0.000 1.877 330 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 330 A C 2.242 179.873 177.584 0.078 0.000 1.186 330 A CA 1.708 53.782 52.037 0.061 0.000 0.620 330 A CB -0.515 18.515 19.000 0.051 0.000 0.822 330 A HN 0.313 nan 8.150 nan 0.000 0.443 331 M N -1.560 118.095 119.600 0.091 0.000 2.159 331 M HA -0.156 4.324 4.480 -0.001 0.000 0.263 331 M C 2.279 178.625 176.300 0.076 0.000 1.063 331 M CA 1.700 57.062 55.300 0.104 0.000 1.110 331 M CB -0.679 31.996 32.600 0.125 0.000 1.374 331 M HN 0.653 nan 8.290 nan 0.000 0.411 332 H N 0.873 119.935 119.070 -0.014 0.000 2.352 332 H HA -0.179 4.377 4.556 -0.001 0.000 0.299 332 H C 2.065 177.391 175.328 -0.005 0.000 1.097 332 H CA 1.870 57.898 56.048 -0.034 0.000 1.311 332 H CB 0.028 29.770 29.762 -0.033 0.000 1.377 332 H HN 0.332 nan 8.280 nan 0.000 0.504 333 K N 0.271 120.706 120.400 0.058 0.000 2.057 333 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 333 K C 2.280 178.874 176.600 -0.009 0.000 1.050 333 K CA 1.183 57.481 56.287 0.018 0.000 0.935 333 K CB 0.083 32.613 32.500 0.050 0.000 0.715 333 K HN 0.076 nan 8.250 nan 0.000 0.439 334 V N 1.733 121.649 119.914 0.003 0.000 2.261 334 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 334 V C 2.298 178.424 176.094 0.054 0.000 1.047 334 V CA 1.893 64.189 62.300 -0.007 0.000 1.015 334 V CB -0.334 31.538 31.823 0.081 0.000 0.642 334 V HN 0.325 nan 8.190 nan 0.000 0.446 335 I N 0.650 121.254 120.570 0.057 0.000 2.208 335 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 335 I C 2.580 178.707 176.117 0.018 0.000 1.097 335 I CA 1.793 63.087 61.300 -0.010 0.000 1.363 335 I CB -0.923 36.847 38.000 -0.383 0.000 1.051 335 I HN 0.423 nan 8.210 nan 0.000 0.413 336 G N 0.422 109.154 108.800 -0.114 0.000 2.422 336 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.218 336 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.218 336 G C 1.605 176.534 174.900 0.048 0.000 1.146 336 G CA 0.557 45.603 45.100 -0.091 0.000 0.769 336 G HN 0.378 nan 8.290 nan 0.000 0.547 337 F N 0.474 120.380 119.950 -0.073 0.000 2.102 337 F HA -0.033 4.494 4.527 0.001 0.000 0.298 337 F C 2.397 178.224 175.800 0.046 0.000 1.105 337 F CA 1.104 59.062 58.000 -0.072 0.000 1.239 337 F CB -0.119 38.759 39.000 -0.202 0.000 0.991 337 F HN 0.152 nan 8.300 nan 0.000 0.474 338 Y N 0.935 121.395 120.300 0.266 0.000 2.293 338 Y HA -0.089 4.460 4.550 -0.001 0.000 0.291 338 Y C 2.319 178.270 175.900 0.085 0.000 1.137 338 Y CA 1.141 59.372 58.100 0.219 0.000 1.202 338 Y CB -0.944 37.868 38.460 0.586 0.000 0.990 338 Y HN 0.071 nan 8.280 nan 0.000 0.537 339 K N -0.244 120.319 120.400 0.270 0.000 2.097 339 K HA -0.202 4.117 4.320 -0.001 0.000 0.205 339 K C 1.989 178.603 176.600 0.023 0.000 1.050 339 K CA 1.448 57.819 56.287 0.141 0.000 0.938 339 K CB -0.048 32.524 32.500 0.120 0.000 0.718 339 K HN 0.107 nan 8.250 nan 0.000 0.442 340 E N 1.579 121.756 120.200 -0.038 0.000 2.072 340 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 340 E C 1.517 178.049 176.600 -0.114 0.000 0.985 340 E CA 1.399 57.748 56.400 -0.085 0.000 0.801 340 E CB -0.155 29.474 29.700 -0.117 0.000 0.750 340 E HN 0.157 nan 8.360 nan 0.000 0.452 341 N N -0.293 118.294 118.700 -0.187 0.000 2.104 341 N HA -0.131 4.608 4.740 -0.001 0.000 0.190 341 N C 1.715 177.208 175.510 -0.029 0.000 1.024 341 N CA 1.958 54.938 53.050 -0.117 0.000 0.853 341 N CB -0.873 37.567 38.487 -0.078 0.000 1.008 341 N HN 0.233 nan 8.380 nan 0.000 0.424 342 T N 1.561 116.100 114.554 -0.025 0.000 2.720 342 T HA -0.074 4.276 4.350 -0.001 0.000 0.268 342 T C 1.518 176.211 174.700 -0.011 0.000 1.037 342 T CA 1.085 63.164 62.100 -0.034 0.000 1.144 342 T CB -0.261 68.560 68.868 -0.078 0.000 0.864 342 T HN 0.269 nan 8.240 nan 0.000 0.444 343 N N 1.212 119.904 118.700 -0.013 0.000 2.166 343 N HA 0.015 4.755 4.740 -0.001 0.000 0.186 343 N C 1.871 177.388 175.510 0.012 0.000 1.019 343 N CA 0.865 53.913 53.050 -0.002 0.000 0.856 343 N CB -0.475 38.008 38.487 -0.006 0.000 0.993 343 N HN 0.407 nan 8.380 nan 0.000 0.426 344 I N 0.893 121.468 120.570 0.009 0.000 2.226 344 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 344 I C 1.982 178.133 176.117 0.057 0.000 1.100 344 I CA 0.971 62.284 61.300 0.023 0.000 1.374 344 I CB -0.210 37.797 38.000 0.012 0.000 1.057 344 I HN 0.035 nan 8.210 nan 0.000 0.413 345 I N 0.501 121.124 120.570 0.088 0.000 2.202 345 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 345 I C 2.462 178.698 176.117 0.199 0.000 1.091 345 I CA 1.536 62.943 61.300 0.178 0.000 1.368 345 I CB -0.286 37.841 38.000 0.212 0.000 1.058 345 I HN 0.123 nan 8.210 nan 0.000 0.410 346 I N 0.834 121.472 120.570 0.113 0.000 2.151 346 I HA -0.342 3.827 4.170 -0.001 0.000 0.243 346 I C 2.096 178.262 176.117 0.082 0.000 1.080 346 I CA 1.532 62.884 61.300 0.086 0.000 1.339 346 I CB -0.527 37.486 38.000 0.022 0.000 1.039 346 I HN 0.250 nan 8.210 nan 0.000 0.409 347 D N 0.270 120.701 120.400 0.052 0.000 2.117 347 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 347 D C 2.231 178.547 176.300 0.026 0.000 0.987 347 D CA 1.550 55.570 54.000 0.032 0.000 0.829 347 D CB -0.466 40.346 40.800 0.019 0.000 0.961 347 D HN 0.285 nan 8.370 nan 0.000 0.460 348 T N 0.307 114.868 114.554 0.013 0.000 2.652 348 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 348 T C 1.786 176.408 174.700 -0.129 0.000 1.039 348 T CA 0.897 62.951 62.100 -0.077 0.000 1.153 348 T CB -0.444 68.346 68.868 -0.131 0.000 0.863 348 T HN 0.084 nan 8.240 nan 0.000 0.428 349 F N 1.441 121.378 119.950 -0.022 0.000 2.259 349 F HA -0.029 4.497 4.527 -0.002 0.000 0.298 349 F C 2.799 178.603 175.800 0.006 0.000 1.088 349 F CA 0.803 58.761 58.000 -0.069 0.000 1.358 349 F CB -1.019 37.851 39.000 -0.217 0.000 1.040 349 F HN 0.102 nan 8.300 nan 0.000 0.505 350 T N -0.720 113.916 114.554 0.136 0.000 2.708 350 T HA -0.190 4.160 4.350 -0.001 0.000 0.266 350 T C 2.282 177.007 174.700 0.041 0.000 1.037 350 T CA 1.747 63.880 62.100 0.055 0.000 1.146 350 T CB -0.600 68.278 68.868 0.017 0.000 0.865 350 T HN 0.378 nan 8.240 nan 0.000 0.435 351 S N 1.657 117.382 115.700 0.040 0.000 2.419 351 S HA 0.043 4.513 4.470 -0.001 0.000 0.233 351 S C 1.902 176.538 174.600 0.059 0.000 1.016 351 S CA 0.690 58.910 58.200 0.034 0.000 0.974 351 S CB -0.730 62.484 63.200 0.022 0.000 0.786 351 S HN 0.427 nan 8.310 nan 0.000 0.492 352 L N 1.026 122.311 121.223 0.105 0.000 2.552 352 L HA 0.260 4.599 4.340 -0.001 0.000 0.227 352 L C 1.872 178.841 176.870 0.164 0.000 1.146 352 L CA 0.466 55.422 54.840 0.195 0.000 0.858 352 L CB -0.571 41.672 42.059 0.307 0.000 0.969 352 L HN 0.631 nan 8.230 nan 0.000 0.451 353 G N -1.539 107.265 108.800 0.007 0.000 2.141 353 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.231 353 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.231 353 G C -0.053 174.489 174.900 -0.595 0.000 0.984 353 G CA -0.493 44.418 45.100 -0.315 0.000 0.660 353 G HN 0.211 nan 8.290 nan 0.000 0.525 354 Y N 1.118 121.271 120.300 -0.245 0.000 2.301 354 Y HA 0.458 5.007 4.550 -0.001 0.000 0.328 354 Y C 0.663 176.396 175.900 -0.278 0.000 1.242 354 Y CA -0.545 57.377 58.100 -0.296 0.000 1.323 354 Y CB 0.694 38.982 38.460 -0.288 0.000 1.266 354 Y HN 0.026 nan 8.280 nan 0.000 0.527 355 D N 2.094 122.408 120.400 -0.144 0.000 2.338 355 D HA 0.241 4.880 4.640 -0.001 0.000 0.255 355 D C -0.886 175.220 176.300 -0.322 0.000 1.237 355 D CA 0.192 54.059 54.000 -0.221 0.000 0.883 355 D CB 0.764 41.538 40.800 -0.043 0.000 1.087 355 D HN 0.118 nan 8.370 nan 0.000 0.485 356 V N 3.760 123.411 119.914 -0.439 0.000 2.417 356 V HA 0.372 4.492 4.120 -0.001 0.000 0.291 356 V C -0.509 175.297 176.094 -0.480 0.000 1.024 356 V CA -0.812 61.284 62.300 -0.340 0.000 0.861 356 V CB 0.656 32.382 31.823 -0.161 0.000 0.985 356 V HN 0.332 nan 8.190 nan 0.000 0.436 357 Y N 1.832 122.157 120.300 0.041 0.000 2.621 357 Y HA 0.836 5.387 4.550 0.001 0.000 0.334 357 Y C 0.998 176.851 175.900 -0.079 0.000 1.074 357 Y CA 0.397 58.500 58.100 0.004 0.000 1.149 357 Y CB 1.765 40.229 38.460 0.007 0.000 1.302 357 Y HN 0.991 nan 8.280 nan 0.000 0.501 358 G N 0.376 109.172 108.800 -0.008 0.000 2.562 358 G HA2 0.169 4.129 3.960 -0.001 0.000 0.250 358 G HA3 0.169 4.129 3.960 -0.001 0.000 0.250 358 G C 0.923 175.740 174.900 -0.139 0.000 1.269 358 G CA 0.440 45.450 45.100 -0.149 0.000 0.919 358 G HN 1.925 nan 8.290 nan 0.000 0.574 359 G N -1.328 107.330 108.800 -0.236 0.000 2.435 359 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.245 359 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.245 359 G C 1.443 176.253 174.900 -0.149 0.000 1.073 359 G CA 1.877 46.858 45.100 -0.198 0.000 0.638 359 G HN 1.832 nan 8.290 nan 0.000 0.521 360 K N 0.954 121.288 120.400 -0.110 0.000 2.062 360 K HA 0.088 4.407 4.320 -0.001 0.000 0.205 360 K C 1.615 178.186 176.600 -0.049 0.000 1.051 360 K CA 1.896 58.149 56.287 -0.058 0.000 0.941 360 K CB -0.181 32.300 32.500 -0.030 0.000 0.719 360 K HN 0.438 nan 8.250 nan 0.000 0.440 361 N N -0.424 118.221 118.700 -0.092 0.000 2.200 361 N HA 0.250 4.989 4.740 -0.001 0.000 0.224 361 N C -1.178 174.271 175.510 -0.102 0.000 1.179 361 N CA 0.403 53.426 53.050 -0.045 0.000 0.877 361 N CB 1.551 40.023 38.487 -0.026 0.000 1.072 361 N HN 0.180 nan 8.380 nan 0.000 0.519 362 A N 0.860 123.495 122.820 -0.308 0.000 2.604 362 A HA 0.514 4.834 4.320 -0.001 0.000 0.295 362 A C -2.741 174.300 177.584 -0.904 0.000 1.067 362 A CA -0.937 50.665 52.037 -0.726 0.000 0.683 362 A CB 1.714 19.987 19.000 -1.211 0.000 1.281 362 A HN -0.177 nan 8.150 nan 0.000 0.407 363 P HA 0.332 nan 4.420 nan 0.000 0.228 363 P C -1.271 175.563 177.300 -0.776 0.000 1.764 363 P CA 0.419 62.986 63.100 -0.888 0.000 0.929 363 P CB -1.110 29.914 31.700 -1.127 0.000 1.675 364 Y N -2.275 117.722 120.300 -0.504 0.000 2.656 364 Y HA 0.615 5.165 4.550 -0.000 0.000 0.334 364 Y C -0.934 174.813 175.900 -0.255 0.000 1.179 364 Y CA -2.023 55.850 58.100 -0.377 0.000 1.050 364 Y CB 0.686 38.890 38.460 -0.426 0.000 1.308 364 Y HN -0.121 nan 8.280 nan 0.000 0.456 365 V N -1.840 118.097 119.914 0.038 0.000 2.914 365 V HA 0.579 4.698 4.120 -0.001 0.000 0.314 365 V C -1.489 174.689 176.094 0.139 0.000 1.084 365 V CA -1.005 61.306 62.300 0.018 0.000 0.963 365 V CB 2.598 34.396 31.823 -0.042 0.000 1.025 365 V HN 1.089 nan 8.190 nan 0.000 0.432 366 W N 4.272 125.501 121.300 -0.119 0.000 2.338 366 W HA 0.696 5.355 4.660 -0.001 0.000 0.315 366 W C -1.756 174.811 176.519 0.080 0.000 1.005 366 W CA -0.723 56.580 57.345 -0.070 0.000 1.380 366 W CB 1.851 31.190 29.460 -0.201 0.000 1.235 366 W HN 0.612 nan 8.180 nan 0.000 0.409 367 V N 5.629 125.458 119.914 -0.141 0.000 2.427 367 V HA 0.075 4.195 4.120 -0.001 0.000 0.286 367 V C 0.132 176.099 176.094 -0.212 0.000 1.034 367 V CA -0.481 61.633 62.300 -0.311 0.000 0.893 367 V CB 1.120 32.476 31.823 -0.779 0.000 0.982 367 V HN 0.338 nan 8.190 nan 0.000 0.452 368 H N 4.496 123.369 119.070 -0.329 0.000 2.742 368 H HA 0.389 4.944 4.556 -0.001 0.000 0.302 368 H C -1.018 173.965 175.328 -0.575 0.000 1.069 368 H CA -1.036 54.665 56.048 -0.579 0.000 1.446 368 H CB 0.442 30.033 29.762 -0.285 0.000 1.462 368 H HN 0.476 nan 8.280 nan 0.000 0.499 369 F N 7.470 127.203 119.950 -0.362 0.000 2.389 369 F HA 0.262 4.790 4.527 0.001 0.000 0.327 369 F C -1.980 173.605 175.800 -0.359 0.000 1.204 369 F CA -1.952 55.888 58.000 -0.267 0.000 1.209 369 F CB 0.837 39.726 39.000 -0.185 0.000 1.460 369 F HN 0.455 nan 8.300 nan 0.000 0.537 370 P HA -0.020 nan 4.420 nan 0.000 0.272 370 P C 0.252 177.460 177.300 -0.154 0.000 1.223 370 P CA 0.261 63.102 63.100 -0.431 0.000 0.784 370 P CB 0.837 32.161 31.700 -0.627 0.000 0.923 371 N N -0.473 118.177 118.700 -0.084 0.000 2.829 371 N HA -0.176 4.563 4.740 -0.001 0.000 0.250 371 N C -0.748 174.765 175.510 0.005 0.000 1.090 371 N CA 0.500 53.531 53.050 -0.031 0.000 0.781 371 N CB -0.446 38.018 38.487 -0.039 0.000 1.124 371 N HN 0.593 nan 8.380 nan 0.000 0.559 372 Q N 0.090 119.900 119.800 0.017 0.000 2.456 372 Q HA 0.349 4.688 4.340 -0.001 0.000 0.283 372 Q C -0.669 175.356 176.000 0.042 0.000 1.084 372 Q CA -0.633 55.195 55.803 0.042 0.000 0.801 372 Q CB 2.022 30.800 28.738 0.067 0.000 1.434 372 Q HN 0.218 nan 8.270 nan 0.000 0.419 373 S N 0.100 115.834 115.700 0.057 0.000 2.528 373 S HA 0.065 4.535 4.470 -0.001 0.000 0.277 373 S C 1.076 175.712 174.600 0.059 0.000 1.297 373 S CA 0.177 58.426 58.200 0.081 0.000 1.052 373 S CB 0.829 64.099 63.200 0.117 0.000 0.917 373 S HN 0.731 nan 8.310 nan 0.000 0.492 374 S N 3.978 119.697 115.700 0.033 0.000 2.399 374 S HA -0.130 4.339 4.470 -0.001 0.000 0.231 374 S C 1.352 175.907 174.600 -0.074 0.000 1.022 374 S CA 0.739 58.897 58.200 -0.070 0.000 0.983 374 S CB -0.894 62.240 63.200 -0.109 0.000 0.803 374 S HN 0.910 nan 8.310 nan 0.000 0.480 375 W N 2.236 123.546 121.300 0.017 0.000 2.388 375 W HA 0.016 4.676 4.660 0.000 0.000 0.294 375 W C 2.049 178.629 176.519 0.101 0.000 1.212 375 W CA 0.701 58.069 57.345 0.038 0.000 1.271 375 W CB -0.225 29.226 29.460 -0.015 0.000 1.126 375 W HN 0.274 nan 8.180 nan 0.000 0.535 376 D N -0.309 120.249 120.400 0.263 0.000 2.117 376 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 376 D C 2.257 178.605 176.300 0.081 0.000 0.987 376 D CA 1.448 55.545 54.000 0.161 0.000 0.829 376 D CB -0.714 40.150 40.800 0.107 0.000 0.961 376 D HN -0.006 nan 8.370 nan 0.000 0.460 377 V N 1.043 120.947 119.914 -0.017 0.000 2.307 377 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 377 V C 2.190 178.203 176.094 -0.136 0.000 1.045 377 V CA 1.318 63.499 62.300 -0.199 0.000 1.024 377 V CB -0.693 30.785 31.823 -0.574 0.000 0.651 377 V HN 0.101 nan 8.190 nan 0.000 0.449 378 F N 1.904 121.746 119.950 -0.180 0.000 2.065 378 F HA -0.274 4.252 4.527 -0.001 0.000 0.298 378 F C 2.286 178.073 175.800 -0.021 0.000 1.112 378 F CA 1.951 59.883 58.000 -0.114 0.000 1.212 378 F CB -0.599 38.320 39.000 -0.136 0.000 0.975 378 F HN 0.070 nan 8.300 nan 0.000 0.476 379 A N -0.211 122.665 122.820 0.093 0.000 1.902 379 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 379 A C 2.237 179.757 177.584 -0.107 0.000 1.181 379 A CA 1.743 53.781 52.037 0.002 0.000 0.623 379 A CB -1.081 18.044 19.000 0.208 0.000 0.818 379 A HN 0.638 nan 8.150 nan 0.000 0.443 380 E N -0.128 120.032 120.200 -0.067 0.000 2.051 380 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 380 E C 1.874 178.381 176.600 -0.154 0.000 0.991 380 E CA 1.347 57.702 56.400 -0.074 0.000 0.799 380 E CB -0.242 29.447 29.700 -0.020 0.000 0.748 380 E HN 0.655 nan 8.360 nan 0.000 0.449 381 I N 0.649 121.110 120.570 -0.182 0.000 2.179 381 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 381 I C 2.534 178.483 176.117 -0.281 0.000 1.088 381 I CA 0.561 61.760 61.300 -0.169 0.000 1.357 381 I CB -0.250 37.710 38.000 -0.067 0.000 1.051 381 I HN 0.263 nan 8.210 nan 0.000 0.409 382 L N 1.213 122.173 121.223 -0.438 0.000 2.017 382 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 382 L C 2.462 179.012 176.870 -0.534 0.000 1.073 382 L CA 2.071 56.571 54.840 -0.567 0.000 0.745 382 L CB -0.737 40.865 42.059 -0.762 0.000 0.894 382 L HN 0.207 nan 8.230 nan 0.000 0.432 383 E N 0.045 120.078 120.200 -0.279 0.000 2.070 383 E HA -0.272 4.078 4.350 -0.001 0.000 0.197 383 E C 2.113 178.561 176.600 -0.253 0.000 1.004 383 E CA 2.090 58.462 56.400 -0.047 0.000 0.805 383 E CB -0.124 29.597 29.700 0.035 0.000 0.744 383 E HN 0.521 nan 8.360 nan 0.000 0.451 384 K N -1.455 118.758 120.400 -0.312 0.000 2.284 384 K HA 0.085 4.404 4.320 -0.001 0.000 0.198 384 K C 1.744 178.043 176.600 -0.501 0.000 1.048 384 K CA 1.283 57.355 56.287 -0.358 0.000 0.987 384 K CB 0.425 32.781 32.500 -0.241 0.000 0.800 384 K HN 0.320 nan 8.250 nan 0.000 0.486 385 T N -3.190 111.066 114.554 -0.497 0.000 3.003 385 T HA 0.058 4.408 4.350 -0.001 0.000 0.261 385 T C 0.020 174.495 174.700 -0.375 0.000 1.003 385 T CA -0.359 61.491 62.100 -0.416 0.000 0.917 385 T CB 0.086 68.791 68.868 -0.272 0.000 1.084 385 T HN 0.171 nan 8.240 nan 0.000 0.522 386 H N -0.214 118.735 119.070 -0.202 0.000 2.899 386 H HA -0.103 4.453 4.556 -0.001 0.000 0.282 386 H C -0.509 174.717 175.328 -0.171 0.000 1.198 386 H CA 0.620 56.562 56.048 -0.177 0.000 1.140 386 H CB -2.526 27.221 29.762 -0.024 0.000 1.317 386 H HN 0.400 nan 8.280 nan 0.000 0.375 387 V N 1.300 121.130 119.914 -0.140 0.000 2.398 387 V HA 0.335 4.455 4.120 -0.001 0.000 0.286 387 V C 0.828 176.877 176.094 -0.075 0.000 1.026 387 V CA -0.835 61.420 62.300 -0.074 0.000 0.868 387 V CB 2.374 34.147 31.823 -0.083 0.000 0.982 387 V HN 0.080 nan 8.190 nan 0.000 0.443 388 V N 5.010 124.926 119.914 0.003 0.000 2.465 388 V HA 0.545 4.665 4.120 -0.001 0.000 0.279 388 V C 0.672 176.873 176.094 0.177 0.000 1.045 388 V CA -0.032 62.303 62.300 0.060 0.000 0.938 388 V CB 1.251 33.168 31.823 0.156 0.000 0.986 388 V HN 1.096 nan 8.190 nan 0.000 0.467 389 T N 1.109 115.811 114.554 0.248 0.000 2.718 389 T HA 0.610 4.959 4.350 -0.001 0.000 0.267 389 T C -0.271 174.646 174.700 0.362 0.000 0.957 389 T CA -0.744 61.525 62.100 0.282 0.000 1.025 389 T CB 1.966 70.951 68.868 0.194 0.000 1.355 389 T HN 0.485 nan 8.240 nan 0.000 0.572 390 T N 3.135 117.827 114.554 0.230 0.000 2.840 390 T HA 0.556 4.905 4.350 -0.001 0.000 0.287 390 T C -2.840 171.842 174.700 -0.030 0.000 0.991 390 T CA -1.132 61.014 62.100 0.076 0.000 0.964 390 T CB 1.541 70.561 68.868 0.254 0.000 0.954 390 T HN 0.541 nan 8.240 nan 0.000 0.438 391 P HA 0.160 nan 4.420 nan 0.000 0.271 391 P C 1.100 178.287 177.300 -0.188 0.000 1.216 391 P CA -0.125 62.679 63.100 -0.492 0.000 0.771 391 P CB 0.867 31.776 31.700 -1.318 0.000 0.864 392 G N 2.751 111.582 108.800 0.052 0.000 2.450 392 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.220 392 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.220 392 G C 1.535 176.649 174.900 0.357 0.000 1.130 392 G CA 0.998 46.358 45.100 0.434 0.000 0.760 392 G HN 0.607 nan 8.290 nan 0.000 0.557 393 S N 0.437 116.175 115.700 0.062 0.000 2.474 393 S HA 0.072 4.542 4.470 -0.001 0.000 0.235 393 S C 2.344 176.948 174.600 0.007 0.000 0.997 393 S CA 1.175 59.424 58.200 0.081 0.000 0.949 393 S CB -0.448 62.814 63.200 0.104 0.000 0.766 393 S HN 0.406 nan 8.310 nan 0.000 0.517 394 G N 0.294 108.950 108.800 -0.240 0.000 2.498 394 G HA2 0.004 3.964 3.960 -0.001 0.000 0.219 394 G HA3 0.004 3.964 3.960 -0.001 0.000 0.219 394 G C 0.625 175.185 174.900 -0.566 0.000 1.119 394 G CA 0.246 45.061 45.100 -0.475 0.000 0.766 394 G HN 0.624 nan 8.290 nan 0.000 0.552 395 F N 0.912 120.810 119.950 -0.087 0.000 2.639 395 F HA 0.467 4.994 4.527 0.000 0.000 0.300 395 F C 1.345 177.167 175.800 0.037 0.000 1.109 395 F CA 0.230 58.192 58.000 -0.063 0.000 1.335 395 F CB 0.459 39.400 39.000 -0.099 0.000 1.014 395 F HN 0.306 nan 8.300 nan 0.000 0.537 396 G N 0.993 109.913 108.800 0.201 0.000 2.555 396 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.686 396 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.686 396 G C -2.271 172.739 174.900 0.183 0.000 1.275 396 G CA -0.745 44.498 45.100 0.238 0.000 0.871 396 G HN -0.115 nan 8.290 nan 0.000 0.603 397 P HA -0.025 nan 4.420 nan 0.000 0.220 397 P C 1.859 179.223 177.300 0.107 0.000 1.148 397 P CA 1.869 64.999 63.100 0.051 0.000 0.803 397 P CB -0.167 31.474 31.700 -0.099 0.000 0.782 398 G N 0.042 108.919 108.800 0.128 0.000 2.559 398 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.216 398 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.216 398 G C 1.621 176.682 174.900 0.269 0.000 1.126 398 G CA 0.653 45.849 45.100 0.161 0.000 0.778 398 G HN 0.410 nan 8.290 nan 0.000 0.543 399 G N -0.266 108.732 108.800 0.330 0.000 2.777 399 G HA2 0.135 4.094 3.960 -0.001 0.000 0.211 399 G HA3 0.135 4.094 3.960 -0.001 0.000 0.211 399 G C 0.584 175.755 174.900 0.451 0.000 1.149 399 G CA -0.019 45.407 45.100 0.543 0.000 0.785 399 G HN 0.409 nan 8.290 nan 0.000 0.536 400 E N 0.425 120.811 120.200 0.309 0.000 2.452 400 E HA 0.369 4.718 4.350 -0.001 0.000 0.261 400 E C 1.319 178.068 176.600 0.248 0.000 0.987 400 E CA 0.937 57.470 56.400 0.221 0.000 0.926 400 E CB 0.207 30.001 29.700 0.157 0.000 0.934 400 E HN 0.422 nan 8.360 nan 0.000 0.452 401 G N 2.765 111.632 108.800 0.112 0.000 2.176 401 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.232 401 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.232 401 G C -0.132 174.592 174.900 -0.294 0.000 0.986 401 G CA 0.058 45.133 45.100 -0.043 0.000 0.643 401 G HN 0.359 nan 8.290 nan 0.000 0.522 402 F N -0.852 118.988 119.950 -0.183 0.000 2.603 402 F HA 0.784 5.310 4.527 -0.001 0.000 0.317 402 F C 0.115 175.641 175.800 -0.457 0.000 1.066 402 F CA -1.212 56.461 58.000 -0.545 0.000 0.941 402 F CB 2.366 40.335 39.000 -1.717 0.000 1.291 402 F HN 0.019 nan 8.300 nan 0.000 0.472 403 V N 1.692 121.494 119.914 -0.187 0.000 2.656 403 V HA 0.486 4.606 4.120 -0.001 0.000 0.307 403 V C -0.547 175.553 176.094 0.009 0.000 1.051 403 V CA -0.999 61.250 62.300 -0.084 0.000 0.893 403 V CB 2.049 33.798 31.823 -0.122 0.000 0.999 403 V HN 0.673 nan 8.190 nan 0.000 0.426 404 R N 2.896 123.523 120.500 0.211 0.000 2.297 404 R HA 0.673 5.013 4.340 -0.001 0.000 0.308 404 R C -1.444 174.929 176.300 0.121 0.000 1.029 404 R CA -0.282 55.960 56.100 0.237 0.000 0.929 404 R CB 1.437 31.833 30.300 0.161 0.000 1.046 404 R HN 0.544 nan 8.270 nan 0.000 0.461 405 V N 3.593 123.551 119.914 0.073 0.000 2.378 405 V HA 0.174 4.294 4.120 -0.001 0.000 0.288 405 V C 0.230 176.374 176.094 0.083 0.000 1.016 405 V CA -0.636 61.719 62.300 0.091 0.000 0.840 405 V CB 1.423 33.288 31.823 0.070 0.000 0.994 405 V HN 0.835 nan 8.190 nan 0.000 0.431 406 S N 3.712 119.456 115.700 0.074 0.000 2.580 406 S HA 0.491 4.961 4.470 -0.001 0.000 0.274 406 S C 1.105 175.679 174.600 -0.043 0.000 1.329 406 S CA 0.215 58.398 58.200 -0.029 0.000 1.036 406 S CB 1.419 64.613 63.200 -0.011 0.000 0.919 406 S HN 1.022 nan 8.310 nan 0.000 0.515 407 A N 4.339 127.026 122.820 -0.222 0.000 2.308 407 A HA 0.361 4.680 4.320 -0.001 0.000 0.217 407 A C -0.011 177.559 177.584 -0.023 0.000 1.216 407 A CA -0.292 51.673 52.037 -0.119 0.000 0.864 407 A CB -0.223 18.684 19.000 -0.154 0.000 0.902 407 A HN 0.669 nan 8.150 nan 0.000 0.499 408 F N 0.884 120.809 119.950 -0.042 0.000 2.502 408 F HA 0.507 5.034 4.527 0.000 0.000 0.371 408 F C 1.040 176.900 175.800 0.101 0.000 1.083 408 F CA -0.051 57.889 58.000 -0.100 0.000 1.174 408 F CB 0.407 39.256 39.000 -0.253 0.000 1.096 408 F HN 0.209 nan 8.300 nan 0.000 0.545 409 G N 2.174 111.266 108.800 0.486 0.000 2.411 409 G HA2 0.208 4.168 3.960 -0.001 0.000 0.295 409 G HA3 0.208 4.168 3.960 -0.001 0.000 0.295 409 G C -1.677 173.492 174.900 0.448 0.000 1.542 409 G CA -1.078 44.201 45.100 0.299 0.000 0.814 409 G HN 0.428 nan 8.290 nan 0.000 0.557 410 H N 0.333 119.613 119.070 0.349 0.000 2.871 410 H HA 0.175 4.731 4.556 -0.001 0.000 0.355 410 H C 1.706 177.236 175.328 0.336 0.000 1.092 410 H CA 0.098 56.350 56.048 0.340 0.000 1.420 410 H CB 1.412 31.291 29.762 0.194 0.000 1.400 410 H HN 0.639 nan 8.280 nan 0.000 0.604 411 R N 1.734 122.564 120.500 0.550 0.000 2.096 411 R HA -0.149 4.190 4.340 -0.001 0.000 0.240 411 R C 1.535 177.953 176.300 0.196 0.000 1.139 411 R CA 1.568 57.860 56.100 0.319 0.000 0.952 411 R CB -0.132 30.362 30.300 0.325 0.000 0.854 411 R HN 0.579 nan 8.270 nan 0.000 0.436 412 E N 0.280 120.594 120.200 0.191 0.000 2.153 412 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 412 E C 1.598 178.263 176.600 0.108 0.000 0.988 412 E CA 0.967 57.440 56.400 0.122 0.000 0.811 412 E CB -0.340 29.420 29.700 0.100 0.000 0.746 412 E HN 0.384 nan 8.360 nan 0.000 0.466 413 N N 0.539 119.332 118.700 0.154 0.000 2.216 413 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 413 N C 1.790 177.341 175.510 0.068 0.000 1.017 413 N CA 0.522 53.637 53.050 0.108 0.000 0.861 413 N CB -0.108 38.459 38.487 0.133 0.000 0.986 413 N HN 0.151 nan 8.380 nan 0.000 0.428 414 I N 1.215 121.846 120.570 0.101 0.000 2.179 414 I HA -0.167 4.002 4.170 -0.001 0.000 0.242 414 I C 2.212 178.347 176.117 0.030 0.000 1.088 414 I CA 0.780 62.124 61.300 0.074 0.000 1.357 414 I CB -1.124 36.926 38.000 0.085 0.000 1.051 414 I HN 0.094 nan 8.210 nan 0.000 0.409 415 L N 0.273 121.516 121.223 0.033 0.000 2.046 415 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 415 L C 2.598 179.451 176.870 -0.029 0.000 1.077 415 L CA 1.384 56.229 54.840 0.009 0.000 0.747 415 L CB -0.524 41.549 42.059 0.023 0.000 0.896 415 L HN 0.210 nan 8.230 nan 0.000 0.432 416 E N 0.574 120.756 120.200 -0.030 0.000 2.072 416 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 416 E C 2.099 178.602 176.600 -0.162 0.000 0.985 416 E CA 1.516 57.876 56.400 -0.068 0.000 0.801 416 E CB -0.119 29.559 29.700 -0.036 0.000 0.750 416 E HN 0.351 nan 8.360 nan 0.000 0.452 417 A N -0.060 122.639 122.820 -0.202 0.000 1.902 417 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 417 A C 2.577 179.752 177.584 -0.682 0.000 1.181 417 A CA 1.548 53.303 52.037 -0.469 0.000 0.623 417 A CB -1.051 17.726 19.000 -0.372 0.000 0.818 417 A HN 0.511 nan 8.150 nan 0.000 0.443 418 C N -1.096 118.036 119.300 -0.279 0.000 2.440 418 C HA -0.041 4.419 4.460 -0.001 0.000 0.278 418 C C 2.832 177.748 174.990 -0.124 0.000 1.295 418 C CA 0.882 59.841 59.018 -0.099 0.000 1.738 418 C CB -1.304 26.444 27.740 0.014 0.000 1.987 418 C HN 0.587 nan 8.230 nan 0.000 0.492 419 R N 0.600 121.020 120.500 -0.132 0.000 2.091 419 R HA -0.121 4.219 4.340 -0.001 0.000 0.238 419 R C 2.424 178.640 176.300 -0.139 0.000 1.136 419 R CA 1.373 57.410 56.100 -0.105 0.000 0.959 419 R CB -0.296 29.955 30.300 -0.082 0.000 0.856 419 R HN 0.606 nan 8.270 nan 0.000 0.437 420 R N -0.382 119.980 120.500 -0.230 0.000 2.075 420 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 420 R C 2.148 178.326 176.300 -0.203 0.000 1.126 420 R CA 1.298 57.248 56.100 -0.250 0.000 0.963 420 R CB -0.320 29.785 30.300 -0.325 0.000 0.858 420 R HN 0.130 nan 8.270 nan 0.000 0.435 421 F N 1.603 121.454 119.950 -0.165 0.000 2.126 421 F HA -0.162 4.365 4.527 -0.001 0.000 0.299 421 F C 2.162 177.851 175.800 -0.184 0.000 1.096 421 F CA 1.160 59.043 58.000 -0.195 0.000 1.255 421 F CB -0.541 38.264 39.000 -0.324 0.000 0.997 421 F HN -0.085 nan 8.300 nan 0.000 0.479 422 K N -0.413 119.995 120.400 0.013 0.000 2.097 422 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 422 K C 2.078 178.644 176.600 -0.057 0.000 1.049 422 K CA 1.133 57.408 56.287 -0.019 0.000 0.933 422 K CB -0.209 32.272 32.500 -0.032 0.000 0.717 422 K HN 0.220 nan 8.250 nan 0.000 0.442 423 Q N 0.565 120.307 119.800 -0.096 0.000 2.123 423 Q HA -0.103 4.237 4.340 -0.001 0.000 0.199 423 Q C 2.173 178.049 176.000 -0.207 0.000 0.966 423 Q CA 0.874 56.595 55.803 -0.137 0.000 0.845 423 Q CB -0.273 28.393 28.738 -0.120 0.000 0.907 423 Q HN 0.214 nan 8.270 nan 0.000 0.439 424 L N -0.667 120.400 121.223 -0.259 0.000 2.056 424 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 424 L C 1.101 177.675 176.870 -0.492 0.000 1.078 424 L CA 1.788 56.362 54.840 -0.444 0.000 0.749 424 L CB -0.314 41.339 42.059 -0.677 0.000 0.901 424 L HN 0.099 nan 8.230 nan 0.000 0.433 425 Y N -0.574 119.634 120.300 -0.153 0.000 2.531 425 Y HA 0.162 4.711 4.550 -0.001 0.000 0.249 425 Y C 1.870 177.721 175.900 -0.082 0.000 1.168 425 Y CA -0.224 57.741 58.100 -0.226 0.000 1.226 425 Y CB -0.540 37.859 38.460 -0.101 0.000 1.177 425 Y HN 0.254 nan 8.280 nan 0.000 0.527 426 K N -0.797 119.579 120.400 -0.039 0.000 2.113 426 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 426 K C 0.545 177.173 176.600 0.047 0.000 1.047 426 K CA 2.090 58.344 56.287 -0.056 0.000 0.928 426 K CB -0.434 31.953 32.500 -0.189 0.000 0.716 426 K HN 0.299 nan 8.250 nan 0.000 0.446 427 H N -0.074 119.087 119.070 0.152 0.000 2.526 427 H HA 0.141 4.696 4.556 -0.002 0.000 0.274 427 H C 1.152 176.520 175.328 0.067 0.000 0.999 427 H CA 0.241 56.336 56.048 0.078 0.000 1.157 427 H CB -0.212 29.582 29.762 0.053 0.000 1.407 427 H HN 0.452 nan 8.280 nan 0.000 0.568 428 H N -0.301 118.769 119.070 -0.000 0.000 2.482 428 H HA 0.057 4.612 4.556 -0.001 0.000 0.286 428 H C 0.009 174.979 175.328 -0.596 0.000 1.017 428 H CA 0.591 56.487 56.048 -0.254 0.000 1.322 428 H CB 0.813 30.443 29.762 -0.220 0.000 1.426 428 H HN 0.309 nan 8.280 nan 0.000 0.546 429 H N -1.172 117.917 119.070 0.032 0.000 2.961 429 H HA 0.213 4.769 4.556 0.000 0.000 0.371 429 H C -0.386 174.926 175.328 -0.027 0.000 1.190 429 H CA -0.618 55.407 56.048 -0.038 0.000 1.138 429 H CB 1.759 31.459 29.762 -0.102 0.000 1.816 429 H HN 0.203 nan 8.280 nan 0.000 0.551 430 H N 0.000 119.147 119.070 0.128 0.000 2.539 430 H HA 0.000 4.557 4.556 0.001 0.000 0.296 430 H CA 0.000 56.093 56.048 0.076 0.000 1.023 430 H CB 0.000 29.789 29.762 0.044 0.000 1.292 430 H HN 0.000 nan 8.280 nan 0.000 0.496