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 2v95_1_A DATA FIRST_RESID 7 DATA SEQUENCE NSHRGLAPTN VDFAFNLYQR LVALNPDKNT LISPVSISMA LAMVSLGSXX DATA SEQUENCE TQSLQSLGFN LTETSEAEIH QSFQYLNYLL KQSDTGLEMN MGNAMFLLQK DATA SEQUENCE LKLKDSFLAD VKQYYESEAL AIDFEDWTKA SQQINQHVKD KTQGKIEHVF DATA SEQUENCE SXXDSPASFI LVNYIFLRGI WELPFSPENT REEDFYVNET STVKVPMMVQ DATA SEQUENCE SGSIGYFRDS VFPCQLIQMD YVGNGTAFFI LPDQGQMDTV IAALSRDTID DATA SEQUENCE RWGKLMTPRQ VNLYIPKFSM SDTYDLKDVL EDLNIKDLLT NXXXXXXXXX DATA SEQUENCE XXXLTLTMVH KAMLQLDEGN VLXXXXXXXX XXLRSEPLDI KFNKPFILLL DATA SEQUENCE FDKFTWSSLM MSQVVNPA 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.402 175.510 -0.180 0.000 1.280 7 N CA 0.000 52.989 53.050 -0.101 0.000 0.885 7 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 8 S N 1.008 116.739 115.700 0.053 0.000 2.400 8 S HA -0.180 4.291 4.470 0.003 0.000 0.232 8 S C 1.771 176.431 174.600 0.100 0.000 1.025 8 S CA 1.584 59.832 58.200 0.079 0.000 0.993 8 S CB -0.376 62.904 63.200 0.134 0.000 0.808 8 S HN 0.527 nan 8.310 nan 0.000 0.478 9 H N 0.321 119.362 119.070 -0.048 0.000 2.489 9 H HA 0.086 4.643 4.556 0.003 0.000 0.293 9 H C 1.529 176.616 175.328 -0.403 0.000 1.066 9 H CA 1.054 56.907 56.048 -0.324 0.000 1.305 9 H CB -0.490 28.869 29.762 -0.671 0.000 1.386 9 H HN 0.419 nan 8.280 nan 0.000 0.551 10 R N 0.509 120.522 120.500 -0.812 0.000 2.427 10 R HA 0.175 4.517 4.340 0.003 0.000 0.262 10 R C 2.163 178.317 176.300 -0.243 0.000 0.943 10 R CA 0.304 56.036 56.100 -0.614 0.000 1.081 10 R CB 0.434 30.129 30.300 -1.009 0.000 1.166 10 R HN 0.397 nan 8.270 nan 0.000 0.534 11 G N 0.687 109.388 108.800 -0.166 0.000 2.470 11 G HA2 -0.180 3.781 3.960 0.003 0.000 0.220 11 G HA3 -0.180 3.781 3.960 0.003 0.000 0.220 11 G C 1.198 176.087 174.900 -0.018 0.000 1.121 11 G CA 0.426 45.491 45.100 -0.059 0.000 0.766 11 G HN 0.202 nan 8.290 nan 0.000 0.553 12 L N 0.199 121.393 121.223 -0.048 0.000 2.585 12 L HA 0.266 4.608 4.340 0.003 0.000 0.226 12 L C 3.031 179.901 176.870 0.000 0.000 1.113 12 L CA 0.285 55.104 54.840 -0.035 0.000 0.876 12 L CB 0.028 41.984 42.059 -0.173 0.000 1.072 12 L HN 0.256 nan 8.230 nan 0.000 0.468 13 A N 1.575 124.424 122.820 0.049 0.000 1.865 13 A HA -0.129 4.193 4.320 0.003 0.000 0.217 13 A C -0.163 177.491 177.584 0.117 0.000 1.191 13 A CA 1.663 53.787 52.037 0.146 0.000 0.623 13 A CB -1.701 17.497 19.000 0.331 0.000 0.826 13 A HN 0.237 nan 8.150 nan 0.000 0.444 14 P HA -0.123 nan 4.420 nan 0.000 0.215 14 P C 1.520 178.829 177.300 0.015 0.000 1.157 14 P CA 2.046 65.174 63.100 0.047 0.000 0.874 14 P CB -0.326 31.393 31.700 0.032 0.000 0.790 15 T N -0.707 113.816 114.554 -0.052 0.000 2.701 15 T HA -0.112 4.240 4.350 0.003 0.000 0.263 15 T C 1.655 176.316 174.700 -0.066 0.000 1.040 15 T CA 1.559 63.561 62.100 -0.163 0.000 1.147 15 T CB -1.022 67.540 68.868 -0.510 0.000 0.865 15 T HN 0.080 nan 8.240 nan 0.000 0.426 16 N N 0.811 119.502 118.700 -0.016 0.000 2.166 16 N HA -0.052 4.689 4.740 0.003 0.000 0.186 16 N C 1.822 177.452 175.510 0.200 0.000 1.019 16 N CA 0.658 53.769 53.050 0.102 0.000 0.856 16 N CB -0.606 37.949 38.487 0.114 0.000 0.993 16 N HN 0.203 nan 8.380 nan 0.000 0.426 17 V N 1.009 121.027 119.914 0.174 0.000 2.649 17 V HA -0.090 4.031 4.120 0.003 0.000 0.248 17 V C 1.418 177.676 176.094 0.272 0.000 1.054 17 V CA 1.153 63.582 62.300 0.215 0.000 1.073 17 V CB -0.349 31.628 31.823 0.257 0.000 0.699 17 V HN 0.149 nan 8.190 nan 0.000 0.463 18 D N 0.153 120.672 120.400 0.198 0.000 2.117 18 D HA -0.201 4.441 4.640 0.003 0.000 0.197 18 D C 1.867 178.271 176.300 0.173 0.000 0.987 18 D CA 1.386 55.488 54.000 0.169 0.000 0.829 18 D CB -0.306 40.543 40.800 0.083 0.000 0.961 18 D HN 0.475 nan 8.370 nan 0.000 0.460 19 F N 1.420 121.389 119.950 0.031 0.000 2.171 19 F HA -0.125 4.404 4.527 0.003 0.000 0.300 19 F C 2.112 177.920 175.800 0.013 0.000 1.090 19 F CA 1.503 59.511 58.000 0.015 0.000 1.293 19 F CB -0.087 38.910 39.000 -0.005 0.000 1.013 19 F HN -0.065 nan 8.300 nan 0.000 0.486 20 A N -0.077 122.748 122.820 0.009 0.000 1.873 20 A HA -0.112 4.210 4.320 0.003 0.000 0.215 20 A C 2.007 179.454 177.584 -0.229 0.000 1.186 20 A CA 1.548 53.476 52.037 -0.183 0.000 0.616 20 A CB -1.426 17.477 19.000 -0.162 0.000 0.823 20 A HN 0.416 nan 8.150 nan 0.000 0.442 21 F N 0.648 120.561 119.950 -0.062 0.000 2.259 21 F HA -0.070 4.458 4.527 0.002 0.000 0.298 21 F C 2.167 177.946 175.800 -0.035 0.000 1.088 21 F CA 1.228 59.213 58.000 -0.024 0.000 1.358 21 F CB -0.277 38.705 39.000 -0.029 0.000 1.040 21 F HN 0.197 nan 8.300 nan 0.000 0.505 22 N N 0.067 118.800 118.700 0.056 0.000 2.171 22 N HA -0.114 4.628 4.740 0.003 0.000 0.184 22 N C 1.904 177.336 175.510 -0.131 0.000 1.021 22 N CA 0.768 53.796 53.050 -0.036 0.000 0.854 22 N CB -0.672 37.780 38.487 -0.058 0.000 0.994 22 N HN 0.189 nan 8.380 nan 0.000 0.426 23 L N 0.128 121.170 121.223 -0.301 0.000 2.005 23 L HA -0.099 4.243 4.340 0.003 0.000 0.207 23 L C 2.125 178.867 176.870 -0.213 0.000 1.072 23 L CA 1.543 56.163 54.840 -0.366 0.000 0.744 23 L CB -1.201 40.443 42.059 -0.691 0.000 0.895 23 L HN 0.159 nan 8.230 nan 0.000 0.433 24 Y N 0.424 120.565 120.300 -0.266 0.000 2.114 24 Y HA -0.346 4.206 4.550 0.004 0.000 0.282 24 Y C 2.639 178.484 175.900 -0.092 0.000 1.165 24 Y CA 2.429 60.424 58.100 -0.175 0.000 1.148 24 Y CB -0.327 38.039 38.460 -0.157 0.000 0.972 24 Y HN 0.401 nan 8.280 nan 0.000 0.504 25 Q N -0.441 119.339 119.800 -0.033 0.000 2.124 25 Q HA -0.220 4.122 4.340 0.003 0.000 0.202 25 Q C 2.454 178.372 176.000 -0.138 0.000 0.977 25 Q CA 1.577 57.323 55.803 -0.095 0.000 0.850 25 Q CB -0.231 28.519 28.738 0.020 0.000 0.901 25 Q HN 0.455 nan 8.270 nan 0.000 0.429 26 R N 0.133 120.565 120.500 -0.114 0.000 2.073 26 R HA -0.175 4.166 4.340 0.003 0.000 0.234 26 R C 1.871 178.107 176.300 -0.106 0.000 1.134 26 R CA 1.149 57.195 56.100 -0.089 0.000 0.952 26 R CB -0.039 30.217 30.300 -0.073 0.000 0.850 26 R HN 0.147 nan 8.270 nan 0.000 0.433 27 L N -0.051 121.075 121.223 -0.161 0.000 2.056 27 L HA -0.115 4.227 4.340 0.003 0.000 0.207 27 L C 2.322 179.086 176.870 -0.177 0.000 1.078 27 L CA 1.206 55.960 54.840 -0.145 0.000 0.749 27 L CB -0.750 41.198 42.059 -0.185 0.000 0.901 27 L HN 0.031 nan 8.230 nan 0.000 0.433 28 V N -0.219 119.513 119.914 -0.304 0.000 2.407 28 V HA -0.272 3.850 4.120 0.003 0.000 0.248 28 V C 2.692 178.702 176.094 -0.141 0.000 1.055 28 V CA 1.512 63.650 62.300 -0.269 0.000 1.049 28 V CB -1.084 30.490 31.823 -0.415 0.000 0.662 28 V HN 0.480 nan 8.190 nan 0.000 0.455 29 A N -0.292 122.458 122.820 -0.117 0.000 1.902 29 A HA -0.132 4.190 4.320 0.003 0.000 0.217 29 A C 2.200 179.758 177.584 -0.042 0.000 1.181 29 A CA 1.637 53.636 52.037 -0.064 0.000 0.623 29 A CB -0.478 18.492 19.000 -0.050 0.000 0.818 29 A HN 0.503 nan 8.150 nan 0.000 0.443 30 L N -0.971 120.228 121.223 -0.040 0.000 2.093 30 L HA -0.064 4.277 4.340 0.003 0.000 0.208 30 L C 0.750 177.613 176.870 -0.012 0.000 1.085 30 L CA 0.929 55.760 54.840 -0.015 0.000 0.755 30 L CB -0.175 41.885 42.059 0.002 0.000 0.904 30 L HN 0.378 nan 8.230 nan 0.000 0.435 31 N N -0.812 117.873 118.700 -0.025 0.000 2.648 31 N HA 0.164 4.906 4.740 0.003 0.000 0.261 31 N C -2.157 173.332 175.510 -0.034 0.000 1.138 31 N CA -1.390 51.649 53.050 -0.019 0.000 0.804 31 N CB 1.482 39.966 38.487 -0.004 0.000 1.237 31 N HN -0.166 nan 8.380 nan 0.000 0.532 32 P HA 0.091 nan 4.420 nan 0.000 0.233 32 P C 0.045 177.335 177.300 -0.017 0.000 1.167 32 P CA 0.772 63.853 63.100 -0.032 0.000 0.770 32 P CB 0.751 32.439 31.700 -0.020 0.000 0.837 33 D N -0.100 120.296 120.400 -0.008 0.000 2.389 33 D HA 0.023 4.664 4.640 0.003 0.000 0.206 33 D C 0.969 177.268 176.300 -0.001 0.000 1.055 33 D CA 0.369 54.371 54.000 0.003 0.000 0.856 33 D CB 0.484 41.290 40.800 0.009 0.000 0.957 33 D HN 0.434 nan 8.370 nan 0.000 0.509 34 K N 0.819 121.213 120.400 -0.010 0.000 2.087 34 K HA 0.236 4.557 4.320 0.003 0.000 0.255 34 K C 0.133 176.716 176.600 -0.028 0.000 0.988 34 K CA -0.704 55.575 56.287 -0.013 0.000 0.915 34 K CB 1.119 33.617 32.500 -0.002 0.000 1.043 34 K HN -0.374 nan 8.250 nan 0.000 0.457 35 N N 1.410 120.088 118.700 -0.037 0.000 2.447 35 N HA 0.039 4.780 4.740 0.003 0.000 0.263 35 N C -0.944 174.557 175.510 -0.015 0.000 1.226 35 N CA 0.337 53.357 53.050 -0.051 0.000 0.906 35 N CB 0.828 39.276 38.487 -0.066 0.000 1.060 35 N HN 0.507 nan 8.380 nan 0.000 0.468 36 T N 2.663 117.214 114.554 -0.005 0.000 2.792 36 T HA 0.460 4.811 4.350 0.003 0.000 0.280 36 T C -0.473 174.271 174.700 0.074 0.000 0.990 36 T CA -0.480 61.635 62.100 0.025 0.000 0.960 36 T CB 1.073 69.927 68.868 -0.023 0.000 0.939 36 T HN 0.201 nan 8.240 nan 0.000 0.439 37 L N 6.142 127.414 121.223 0.082 0.000 2.404 37 L HA 0.738 5.079 4.340 0.003 0.000 0.272 37 L C -1.044 175.897 176.870 0.118 0.000 0.980 37 L CA -0.641 54.256 54.840 0.095 0.000 0.836 37 L CB 0.798 42.910 42.059 0.089 0.000 1.238 37 L HN 0.724 nan 8.230 nan 0.000 0.408 38 I N 0.334 120.970 120.570 0.111 0.000 2.934 38 I HA 0.693 4.864 4.170 0.003 0.000 0.306 38 I C -0.709 175.476 176.117 0.114 0.000 1.110 38 I CA -0.776 60.626 61.300 0.170 0.000 1.019 38 I CB 2.383 40.380 38.000 -0.005 0.000 1.227 38 I HN 0.482 nan 8.210 nan 0.000 0.434 39 S N 3.476 119.302 115.700 0.209 0.000 2.474 39 S HA 0.508 4.979 4.470 0.003 0.000 0.320 39 S C -1.912 172.655 174.600 -0.055 0.000 1.067 39 S CA -1.522 56.711 58.200 0.054 0.000 1.127 39 S CB 0.735 64.030 63.200 0.158 0.000 0.971 39 S HN 0.546 nan 8.310 nan 0.000 0.472 40 P HA -0.118 nan 4.420 nan 0.000 0.215 40 P C 1.610 178.971 177.300 0.102 0.000 1.153 40 P CA 0.556 63.666 63.100 0.017 0.000 0.853 40 P CB 0.103 31.797 31.700 -0.011 0.000 0.788 41 V N -0.572 119.392 119.914 0.084 0.000 2.490 41 V HA -0.242 3.880 4.120 0.003 0.000 0.250 41 V C 2.459 178.635 176.094 0.138 0.000 1.061 41 V CA 2.547 64.932 62.300 0.141 0.000 1.064 41 V CB -1.170 30.730 31.823 0.129 0.000 0.670 41 V HN 0.155 nan 8.190 nan 0.000 0.461 42 S N -0.692 115.062 115.700 0.089 0.000 2.368 42 S HA -0.116 4.355 4.470 0.003 0.000 0.224 42 S C 1.793 176.418 174.600 0.042 0.000 1.029 42 S CA 1.889 60.142 58.200 0.089 0.000 0.988 42 S CB -0.381 62.915 63.200 0.160 0.000 0.838 42 S HN 0.620 nan 8.310 nan 0.000 0.462 43 I N 0.910 121.455 120.570 -0.043 0.000 2.202 43 I HA -0.122 4.050 4.170 0.003 0.000 0.242 43 I C 2.591 178.703 176.117 -0.007 0.000 1.091 43 I CA 1.031 62.314 61.300 -0.028 0.000 1.368 43 I CB -0.446 37.548 38.000 -0.010 0.000 1.058 43 I HN 0.249 nan 8.210 nan 0.000 0.410 44 S N 0.582 116.278 115.700 -0.007 0.000 2.374 44 S HA -0.192 4.280 4.470 0.003 0.000 0.227 44 S C 2.046 176.493 174.600 -0.254 0.000 1.037 44 S CA 1.384 59.511 58.200 -0.120 0.000 1.024 44 S CB -0.218 63.054 63.200 0.121 0.000 0.861 44 S HN 0.325 nan 8.310 nan 0.000 0.456 45 M N 1.017 120.547 119.600 -0.116 0.000 2.117 45 M HA -0.069 4.413 4.480 0.003 0.000 0.262 45 M C 2.509 178.606 176.300 -0.339 0.000 1.065 45 M CA 1.472 56.643 55.300 -0.215 0.000 1.114 45 M CB -1.388 31.257 32.600 0.075 0.000 1.361 45 M HN 0.407 nan 8.290 nan 0.000 0.408 46 A N 0.279 122.994 122.820 -0.175 0.000 1.930 46 A HA -0.064 4.258 4.320 0.003 0.000 0.217 46 A C 2.222 179.706 177.584 -0.166 0.000 1.175 46 A CA 1.023 52.980 52.037 -0.134 0.000 0.627 46 A CB -0.658 18.349 19.000 0.013 0.000 0.815 46 A HN 0.452 nan 8.150 nan 0.000 0.443 47 L N -1.012 120.110 121.223 -0.169 0.000 2.072 47 L HA -0.110 4.231 4.340 0.003 0.000 0.205 47 L C 3.102 179.842 176.870 -0.218 0.000 1.079 47 L CA 1.045 55.803 54.840 -0.137 0.000 0.752 47 L CB -0.840 41.153 42.059 -0.110 0.000 0.906 47 L HN 0.435 nan 8.230 nan 0.000 0.436 48 A N 0.080 122.656 122.820 -0.408 0.000 1.883 48 A HA -0.274 4.047 4.320 0.003 0.000 0.217 48 A C 2.362 179.720 177.584 -0.377 0.000 1.186 48 A CA 1.887 53.636 52.037 -0.481 0.000 0.624 48 A CB -0.592 17.790 19.000 -1.030 0.000 0.822 48 A HN 0.353 nan 8.150 nan 0.000 0.444 49 M N 0.678 119.812 119.600 -0.776 0.000 2.108 49 M HA -0.155 4.327 4.480 0.003 0.000 0.261 49 M C 2.148 178.374 176.300 -0.124 0.000 1.066 49 M CA 2.550 57.371 55.300 -0.798 0.000 1.107 49 M CB -0.592 31.471 32.600 -0.895 0.000 1.356 49 M HN 0.467 nan 8.290 nan 0.000 0.406 50 V N -1.433 118.459 119.914 -0.038 0.000 2.548 50 V HA -0.111 4.011 4.120 0.003 0.000 0.249 50 V C 2.302 178.428 176.094 0.053 0.000 1.055 50 V CA 1.854 64.221 62.300 0.111 0.000 1.065 50 V CB -1.789 30.069 31.823 0.059 0.000 0.681 50 V HN 0.646 nan 8.190 nan 0.000 0.462 51 S N 0.480 116.197 115.700 0.028 0.000 2.500 51 S HA -0.055 4.416 4.470 0.003 0.000 0.239 51 S C 1.844 176.511 174.600 0.111 0.000 0.989 51 S CA 1.538 59.768 58.200 0.049 0.000 0.951 51 S CB -0.898 62.327 63.200 0.041 0.000 0.759 51 S HN 0.633 nan 8.310 nan 0.000 0.523 52 L N 0.731 122.047 121.223 0.155 0.000 2.083 52 L HA 0.018 4.360 4.340 0.003 0.000 0.209 52 L C 2.825 179.772 176.870 0.129 0.000 1.083 52 L CA 1.377 56.260 54.840 0.072 0.000 0.752 52 L CB -0.758 41.344 42.059 0.071 0.000 0.899 52 L HN 0.578 nan 8.230 nan 0.000 0.433 53 G N -1.370 107.471 108.800 0.068 0.000 2.608 53 G HA2 -0.053 3.909 3.960 0.003 0.000 0.210 53 G HA3 -0.053 3.909 3.960 0.003 0.000 0.210 53 G C 0.895 175.631 174.900 -0.273 0.000 1.139 53 G CA 0.534 45.453 45.100 -0.301 0.000 0.812 53 G HN 0.405 nan 8.290 nan 0.000 0.529 58 Q N 1.113 120.928 119.800 0.025 0.000 2.354 58 Q HA 0.112 4.453 4.340 0.003 0.000 0.203 58 Q C 2.352 178.377 176.000 0.041 0.000 0.933 58 Q CA 1.398 57.221 55.803 0.033 0.000 0.901 58 Q CB 0.233 28.985 28.738 0.023 0.000 1.007 58 Q HN 0.688 nan 8.270 nan 0.000 0.495 59 S N 0.719 116.436 115.700 0.028 0.000 2.357 59 S HA -0.077 4.395 4.470 0.003 0.000 0.221 59 S C 1.952 176.577 174.600 0.041 0.000 1.031 59 S CA 0.658 58.874 58.200 0.026 0.000 0.982 59 S CB -0.466 62.734 63.200 -0.000 0.000 0.853 59 S HN 0.253 nan 8.310 nan 0.000 0.458 60 L N 1.315 122.569 121.223 0.052 0.000 2.072 60 L HA -0.059 4.283 4.340 0.003 0.000 0.205 60 L C 3.172 180.169 176.870 0.211 0.000 1.079 60 L CA 1.617 56.529 54.840 0.120 0.000 0.752 60 L CB -0.671 41.410 42.059 0.037 0.000 0.906 60 L HN 0.473 nan 8.230 nan 0.000 0.436 61 Q N 0.438 120.319 119.800 0.134 0.000 2.096 61 Q HA -0.235 4.107 4.340 0.003 0.000 0.204 61 Q C 2.302 178.366 176.000 0.107 0.000 0.982 61 Q CA 2.280 58.155 55.803 0.121 0.000 0.850 61 Q CB -0.026 28.762 28.738 0.083 0.000 0.901 61 Q HN 0.553 nan 8.270 nan 0.000 0.422 62 S N -0.339 115.422 115.700 0.102 0.000 2.447 62 S HA -0.099 4.372 4.470 0.003 0.000 0.233 62 S C 1.697 176.380 174.600 0.139 0.000 1.006 62 S CA 0.655 58.932 58.200 0.127 0.000 0.957 62 S CB -0.126 63.151 63.200 0.129 0.000 0.773 62 S HN 0.353 nan 8.310 nan 0.000 0.507 63 L N 1.396 122.637 121.223 0.030 0.000 2.478 63 L HA 0.352 4.694 4.340 0.003 0.000 0.223 63 L C 2.040 178.788 176.870 -0.203 0.000 1.140 63 L CA 1.122 55.837 54.840 -0.210 0.000 0.842 63 L CB -0.838 41.192 42.059 -0.049 0.000 0.953 63 L HN 0.661 nan 8.230 nan 0.000 0.452 64 G N -2.672 106.073 108.800 -0.092 0.000 2.205 64 G HA2 -0.222 3.739 3.960 0.003 0.000 0.180 64 G HA3 -0.222 3.739 3.960 0.003 0.000 0.180 64 G C 0.189 174.928 174.900 -0.268 0.000 1.004 64 G CA -0.572 44.420 45.100 -0.179 0.000 0.670 64 G HN 0.104 nan 8.290 nan 0.000 0.496 65 F N 2.212 122.184 119.950 0.036 0.000 2.375 65 F HA 0.550 5.078 4.527 0.003 0.000 0.333 65 F C 0.651 176.465 175.800 0.024 0.000 1.104 65 F CA -0.888 57.129 58.000 0.028 0.000 1.149 65 F CB 1.006 40.020 39.000 0.024 0.000 1.190 65 F HN 0.196 nan 8.300 nan 0.000 0.533 66 N N 3.172 121.990 118.700 0.197 0.000 2.446 66 N HA 0.239 4.980 4.740 0.003 0.000 0.265 66 N C -0.370 175.208 175.510 0.113 0.000 0.975 66 N CA -0.539 52.585 53.050 0.124 0.000 0.928 66 N CB 1.481 40.014 38.487 0.076 0.000 1.160 66 N HN 0.429 nan 8.380 nan 0.000 0.495 67 L N 1.634 122.908 121.223 0.085 0.000 2.554 67 L HA 0.047 4.388 4.340 0.003 0.000 0.226 67 L C 2.252 179.145 176.870 0.038 0.000 1.137 67 L CA 0.915 55.787 54.840 0.055 0.000 0.863 67 L CB -0.887 41.194 42.059 0.038 0.000 0.985 67 L HN 0.765 nan 8.230 nan 0.000 0.451 68 T N -4.104 110.474 114.554 0.040 0.000 2.904 68 T HA -0.110 4.242 4.350 0.003 0.000 0.267 68 T C 1.618 176.337 174.700 0.032 0.000 1.059 68 T CA 1.101 63.219 62.100 0.031 0.000 1.137 68 T CB -0.077 68.808 68.868 0.029 0.000 0.879 68 T HN 0.392 nan 8.240 nan 0.000 0.467 69 E N 0.756 120.982 120.200 0.044 0.000 2.166 69 E HA 0.087 4.438 4.350 0.003 0.000 0.192 69 E C 0.030 176.656 176.600 0.044 0.000 0.967 69 E CA 0.582 57.008 56.400 0.044 0.000 0.840 69 E CB 0.448 30.181 29.700 0.054 0.000 0.795 69 E HN 0.407 nan 8.360 nan 0.000 0.470 70 T N 1.301 115.886 114.554 0.051 0.000 2.840 70 T HA 0.222 4.573 4.350 0.003 0.000 0.287 70 T C -0.120 174.576 174.700 -0.006 0.000 0.991 70 T CA -0.705 61.411 62.100 0.027 0.000 0.964 70 T CB 1.721 70.620 68.868 0.051 0.000 0.954 70 T HN 0.061 nan 8.240 nan 0.000 0.438 71 S N 1.975 117.666 115.700 -0.015 0.000 2.596 71 S HA 0.153 4.624 4.470 0.003 0.000 0.260 71 S C 1.329 175.897 174.600 -0.053 0.000 1.336 71 S CA -0.562 57.626 58.200 -0.020 0.000 0.993 71 S CB 0.909 64.104 63.200 -0.007 0.000 0.923 71 S HN 0.828 nan 8.310 nan 0.000 0.567 72 E N 1.034 121.217 120.200 -0.029 0.000 2.031 72 E HA -0.175 4.176 4.350 0.003 0.000 0.193 72 E C 2.244 178.864 176.600 0.034 0.000 0.994 72 E CA 1.236 57.627 56.400 -0.015 0.000 0.800 72 E CB -0.662 29.074 29.700 0.060 0.000 0.752 72 E HN 0.832 nan 8.360 nan 0.000 0.447 73 A N 1.047 123.892 122.820 0.041 0.000 1.908 73 A HA -0.264 4.058 4.320 0.003 0.000 0.218 73 A C 1.930 179.530 177.584 0.027 0.000 1.181 73 A CA 1.875 53.938 52.037 0.043 0.000 0.627 73 A CB -0.615 18.404 19.000 0.031 0.000 0.818 73 A HN 0.370 nan 8.150 nan 0.000 0.445 74 E N -0.444 119.748 120.200 -0.013 0.000 2.077 74 E HA -0.172 4.180 4.350 0.003 0.000 0.193 74 E C 1.891 178.452 176.600 -0.066 0.000 0.989 74 E CA 1.364 57.746 56.400 -0.029 0.000 0.800 74 E CB -0.292 29.386 29.700 -0.036 0.000 0.746 74 E HN 0.741 nan 8.360 nan 0.000 0.452 75 I N 0.118 120.590 120.570 -0.164 0.000 2.202 75 I HA -0.241 3.930 4.170 0.003 0.000 0.242 75 I C 2.105 178.183 176.117 -0.065 0.000 1.091 75 I CA 1.322 62.452 61.300 -0.284 0.000 1.368 75 I CB -0.345 37.293 38.000 -0.603 0.000 1.058 75 I HN 0.127 nan 8.210 nan 0.000 0.410 76 H N 0.316 119.410 119.070 0.040 0.000 2.387 76 H HA -0.153 4.404 4.556 0.003 0.000 0.299 76 H C 2.326 177.734 175.328 0.134 0.000 1.090 76 H CA 1.305 57.395 56.048 0.069 0.000 1.332 76 H CB -0.018 29.599 29.762 -0.242 0.000 1.386 76 H HN 0.358 nan 8.280 nan 0.000 0.516 77 Q N 0.021 119.948 119.800 0.212 0.000 2.084 77 Q HA -0.126 4.215 4.340 0.003 0.000 0.202 77 Q C 2.445 178.534 176.000 0.148 0.000 0.978 77 Q CA 1.559 57.476 55.803 0.190 0.000 0.844 77 Q CB 0.047 28.852 28.738 0.111 0.000 0.898 77 Q HN 0.377 nan 8.270 nan 0.000 0.426 78 S N 0.418 116.171 115.700 0.088 0.000 2.370 78 S HA -0.128 4.344 4.470 0.003 0.000 0.226 78 S C 1.567 176.193 174.600 0.042 0.000 1.033 78 S CA 1.132 59.363 58.200 0.051 0.000 1.011 78 S CB -0.266 62.885 63.200 -0.082 0.000 0.852 78 S HN 0.256 nan 8.310 nan 0.000 0.457 79 F N 1.727 121.736 119.950 0.099 0.000 2.206 79 F HA -0.045 4.483 4.527 0.003 0.000 0.298 79 F C 2.684 178.524 175.800 0.067 0.000 1.090 79 F CA 1.078 59.153 58.000 0.126 0.000 1.323 79 F CB -0.592 38.553 39.000 0.241 0.000 1.028 79 F HN 0.208 nan 8.300 nan 0.000 0.492 80 Q N -0.489 119.417 119.800 0.177 0.000 2.030 80 Q HA -0.312 4.030 4.340 0.003 0.000 0.204 80 Q C 2.318 178.426 176.000 0.180 0.000 0.986 80 Q CA 2.166 58.013 55.803 0.072 0.000 0.843 80 Q CB -0.695 28.077 28.738 0.057 0.000 0.904 80 Q HN 0.595 nan 8.270 nan 0.000 0.420 81 Y N 0.272 120.605 120.300 0.054 0.000 2.207 81 Y HA -0.281 4.270 4.550 0.003 0.000 0.287 81 Y C 2.080 178.054 175.900 0.124 0.000 1.156 81 Y CA 1.041 59.184 58.100 0.072 0.000 1.182 81 Y CB 0.016 38.492 38.460 0.025 0.000 0.979 81 Y HN 0.317 nan 8.280 nan 0.000 0.521 82 L N 1.064 122.308 121.223 0.036 0.000 2.056 82 L HA -0.215 4.127 4.340 0.003 0.000 0.207 82 L C 2.029 178.921 176.870 0.036 0.000 1.078 82 L CA 2.078 56.883 54.840 -0.059 0.000 0.749 82 L CB -1.118 40.922 42.059 -0.032 0.000 0.901 82 L HN 0.221 nan 8.230 nan 0.000 0.433 83 N N -1.229 117.551 118.700 0.133 0.000 2.149 83 N HA -0.308 4.434 4.740 0.003 0.000 0.188 83 N C 1.945 177.522 175.510 0.111 0.000 1.019 83 N CA 1.835 54.967 53.050 0.136 0.000 0.857 83 N CB -0.435 38.152 38.487 0.166 0.000 0.997 83 N HN 0.624 nan 8.380 nan 0.000 0.426 84 Y N 0.128 120.440 120.300 0.019 0.000 2.200 84 Y HA -0.069 4.482 4.550 0.003 0.000 0.290 84 Y C 1.841 177.740 175.900 -0.003 0.000 1.137 84 Y CA 1.046 59.157 58.100 0.018 0.000 1.163 84 Y CB -0.327 38.165 38.460 0.055 0.000 0.988 84 Y HN -0.007 nan 8.280 nan 0.000 0.518 85 L N -0.265 120.944 121.223 -0.023 0.000 2.131 85 L HA -0.211 4.130 4.340 0.003 0.000 0.210 85 L C 2.220 179.073 176.870 -0.028 0.000 1.092 85 L CA 1.225 56.026 54.840 -0.065 0.000 0.759 85 L CB -1.447 40.508 42.059 -0.174 0.000 0.903 85 L HN 0.326 nan 8.230 nan 0.000 0.435 86 L N -0.308 120.898 121.223 -0.028 0.000 2.056 86 L HA -0.129 4.213 4.340 0.003 0.000 0.207 86 L C 1.418 178.265 176.870 -0.039 0.000 1.078 86 L CA 1.330 56.171 54.840 0.002 0.000 0.749 86 L CB -0.772 41.302 42.059 0.025 0.000 0.901 86 L HN 0.215 nan 8.230 nan 0.000 0.433 87 K N 0.513 120.862 120.400 -0.084 0.000 2.686 87 K HA 0.043 4.365 4.320 0.003 0.000 0.244 87 K C 0.411 176.909 176.600 -0.170 0.000 1.262 87 K CA 0.136 56.358 56.287 -0.110 0.000 1.199 87 K CB -0.162 32.278 32.500 -0.100 0.000 1.428 87 K HN 0.440 nan 8.250 nan 0.000 0.247 88 Q N -1.600 118.124 119.800 -0.126 0.000 1.647 88 Q HA -0.064 4.278 4.340 0.003 0.000 0.172 88 Q C 1.163 177.108 176.000 -0.092 0.000 0.646 88 Q CA 0.167 55.887 55.803 -0.138 0.000 0.718 88 Q CB 0.301 28.929 28.738 -0.185 0.000 1.190 88 Q HN 0.423 nan 8.270 nan 0.000 0.379 89 S N 1.029 116.700 115.700 -0.048 0.000 2.603 89 S HA -0.094 4.378 4.470 0.003 0.000 0.229 89 S C 1.023 175.585 174.600 -0.064 0.000 0.972 89 S CA 1.195 59.376 58.200 -0.030 0.000 0.935 89 S CB -0.399 62.813 63.200 0.020 0.000 0.769 89 S HN 0.419 nan 8.310 nan 0.000 0.536 90 D N 1.628 121.982 120.400 -0.077 0.000 2.378 90 D HA -0.078 4.564 4.640 0.003 0.000 0.227 90 D C 1.817 178.071 176.300 -0.077 0.000 1.012 90 D CA 0.904 54.853 54.000 -0.086 0.000 0.905 90 D CB -0.862 39.894 40.800 -0.074 0.000 0.895 90 D HN 0.542 nan 8.370 nan 0.000 0.532 91 T N -2.429 112.084 114.554 -0.067 0.000 2.665 91 T HA -0.160 4.191 4.350 0.003 0.000 0.268 91 T C 1.831 176.498 174.700 -0.054 0.000 1.035 91 T CA 1.350 63.418 62.100 -0.054 0.000 1.151 91 T CB -0.763 68.078 68.868 -0.045 0.000 0.862 91 T HN 0.297 nan 8.240 nan 0.000 0.438 92 G N 0.292 109.054 108.800 -0.064 0.000 3.993 92 G HA2 0.532 4.494 3.960 0.003 0.000 0.294 92 G HA3 0.532 4.494 3.960 0.003 0.000 0.294 92 G C -0.631 174.151 174.900 -0.197 0.000 1.043 92 G CA -0.396 44.656 45.100 -0.080 0.000 0.839 92 G HN 0.422 nan 8.290 nan 0.000 0.516 93 L N 0.760 121.854 121.223 -0.214 0.000 2.446 93 L HA 0.410 4.752 4.340 0.003 0.000 0.268 93 L C -0.627 176.122 176.870 -0.201 0.000 0.975 93 L CA -0.813 53.834 54.840 -0.322 0.000 0.848 93 L CB 1.938 43.794 42.059 -0.339 0.000 1.225 93 L HN 0.107 nan 8.230 nan 0.000 0.410 94 E N 5.245 125.338 120.200 -0.178 0.000 2.104 94 E HA 0.250 4.601 4.350 0.003 0.000 0.278 94 E C -0.353 176.203 176.600 -0.073 0.000 1.127 94 E CA 0.303 56.668 56.400 -0.058 0.000 0.897 94 E CB 0.636 30.369 29.700 0.056 0.000 1.043 94 E HN 0.444 nan 8.360 nan 0.000 0.410 95 M N 4.475 124.056 119.600 -0.032 0.000 1.949 95 M HA 0.203 4.685 4.480 0.003 0.000 0.234 95 M C -1.426 174.894 176.300 0.034 0.000 0.855 95 M CA -0.454 54.821 55.300 -0.042 0.000 0.800 95 M CB 0.632 33.177 32.600 -0.092 0.000 1.697 95 M HN 0.223 nan 8.290 nan 0.000 0.357 96 N N 5.184 123.964 118.700 0.134 0.000 2.439 96 N HA 0.276 5.017 4.740 0.003 0.000 0.243 96 N C -1.158 174.415 175.510 0.106 0.000 1.088 96 N CA 0.175 53.318 53.050 0.155 0.000 0.940 96 N CB 1.185 39.815 38.487 0.239 0.000 1.180 96 N HN 0.672 nan 8.380 nan 0.000 0.505 97 M N 1.515 121.098 119.600 -0.029 0.000 2.465 97 M HA 0.601 5.083 4.480 0.003 0.000 0.316 97 M C -0.395 175.676 176.300 -0.381 0.000 1.121 97 M CA -0.439 54.743 55.300 -0.197 0.000 0.934 97 M CB 2.013 34.566 32.600 -0.079 0.000 1.692 97 M HN 0.587 nan 8.290 nan 0.000 0.444 98 G N 2.326 110.641 108.800 -0.809 0.000 2.441 98 G HA2 0.332 4.293 3.960 0.003 0.000 0.294 98 G HA3 0.332 4.293 3.960 0.003 0.000 0.294 98 G C -2.256 172.334 174.900 -0.517 0.000 1.393 98 G CA -0.776 43.956 45.100 -0.614 0.000 0.796 98 G HN 0.647 nan 8.290 nan 0.000 0.494 99 N N 0.073 118.729 118.700 -0.073 0.000 2.410 99 N HA 0.608 5.349 4.740 0.003 0.000 0.287 99 N C -0.754 174.846 175.510 0.149 0.000 1.044 99 N CA -0.259 52.837 53.050 0.077 0.000 0.881 99 N CB 2.255 40.762 38.487 0.034 0.000 1.405 99 N HN 0.874 nan 8.380 nan 0.000 0.490 100 A N 2.686 125.612 122.820 0.177 0.000 2.331 100 A HA 0.691 5.013 4.320 0.003 0.000 0.320 100 A C -0.274 177.055 177.584 -0.426 0.000 1.138 100 A CA -0.529 51.420 52.037 -0.145 0.000 0.790 100 A CB 0.817 19.741 19.000 -0.127 0.000 1.206 100 A HN 0.625 nan 8.150 nan 0.000 0.470 101 M N 2.458 121.728 119.600 -0.552 0.000 2.205 101 M HA 0.478 4.959 4.480 0.003 0.000 0.344 101 M C -1.630 174.235 176.300 -0.725 0.000 1.085 101 M CA 0.077 55.072 55.300 -0.510 0.000 1.001 101 M CB 1.063 33.558 32.600 -0.176 0.000 1.626 101 M HN 0.636 nan 8.290 nan 0.000 0.442 102 F N 3.951 123.760 119.950 -0.235 0.000 2.426 102 F HA 0.496 5.025 4.527 0.003 0.000 0.348 102 F C -0.687 175.036 175.800 -0.129 0.000 1.124 102 F CA -0.844 57.072 58.000 -0.139 0.000 1.008 102 F CB 0.913 39.875 39.000 -0.063 0.000 1.139 102 F HN 0.279 nan 8.300 nan 0.000 0.452 103 L N 5.128 126.415 121.223 0.108 0.000 2.295 103 L HA 0.439 4.781 4.340 0.003 0.000 0.281 103 L C -0.383 176.562 176.870 0.124 0.000 1.018 103 L CA -0.096 54.823 54.840 0.131 0.000 0.841 103 L CB 0.576 42.719 42.059 0.140 0.000 1.218 103 L HN 0.492 nan 8.230 nan 0.000 0.424 104 L N 2.366 123.667 121.223 0.129 0.000 2.567 104 L HA 0.523 4.865 4.340 0.003 0.000 0.238 104 L C 0.934 177.855 176.870 0.085 0.000 1.168 104 L CA 0.058 54.963 54.840 0.110 0.000 0.817 104 L CB 0.249 42.379 42.059 0.119 0.000 1.409 104 L HN 0.688 nan 8.230 nan 0.000 0.502 105 Q N -0.520 119.321 119.800 0.069 0.000 1.173 105 Q HA -0.302 4.039 4.340 0.003 0.000 0.334 105 Q C 0.172 176.198 176.000 0.043 0.000 1.010 105 Q CA 1.718 57.551 55.803 0.050 0.000 0.651 105 Q CB -0.787 27.977 28.738 0.043 0.000 4.566 105 Q HN 0.612 nan 8.270 nan 0.000 0.499 106 K N 0.524 120.946 120.400 0.037 0.000 2.437 106 K HA 0.353 4.674 4.320 0.003 0.000 0.205 106 K C -0.117 176.506 176.600 0.038 0.000 1.026 106 K CA -0.161 56.145 56.287 0.031 0.000 1.153 106 K CB 0.114 32.627 32.500 0.022 0.000 0.863 106 K HN 0.164 nan 8.250 nan 0.000 0.502 107 L N 1.942 123.198 121.223 0.055 0.000 2.380 107 L HA 0.183 4.524 4.340 0.003 0.000 0.273 107 L C 0.079 176.996 176.870 0.078 0.000 1.138 107 L CA 0.019 54.900 54.840 0.067 0.000 0.832 107 L CB 0.497 42.612 42.059 0.094 0.000 1.124 107 L HN 0.019 nan 8.230 nan 0.000 0.454 108 K N 3.802 124.243 120.400 0.068 0.000 2.259 108 K HA 0.562 4.884 4.320 0.003 0.000 0.252 108 K C -0.795 175.859 176.600 0.091 0.000 0.936 108 K CA -0.816 55.516 56.287 0.075 0.000 0.810 108 K CB 2.381 34.912 32.500 0.051 0.000 1.143 108 K HN 0.397 nan 8.250 nan 0.000 0.427 109 L N 2.279 123.580 121.223 0.130 0.000 2.464 109 L HA 0.179 4.520 4.340 0.003 0.000 0.264 109 L C 0.383 177.330 176.870 0.129 0.000 1.199 109 L CA -0.306 54.634 54.840 0.167 0.000 0.818 109 L CB 0.240 42.469 42.059 0.282 0.000 1.102 109 L HN 0.407 nan 8.230 nan 0.000 0.473 110 K N 1.057 121.539 120.400 0.138 0.000 2.436 110 K HA -0.042 4.280 4.320 0.003 0.000 0.275 110 K C 0.452 177.128 176.600 0.126 0.000 0.999 110 K CA -0.326 56.027 56.287 0.111 0.000 0.980 110 K CB 0.538 33.098 32.500 0.099 0.000 0.919 110 K HN 0.448 nan 8.250 nan 0.000 0.484 111 D N 0.652 121.099 120.400 0.077 0.000 2.117 111 D HA -0.176 4.465 4.640 0.003 0.000 0.197 111 D C 1.833 178.170 176.300 0.063 0.000 0.987 111 D CA 1.310 55.345 54.000 0.057 0.000 0.829 111 D CB -0.240 40.582 40.800 0.037 0.000 0.961 111 D HN 0.518 nan 8.370 nan 0.000 0.460 112 S N -0.192 115.554 115.700 0.077 0.000 2.365 112 S HA -0.222 4.249 4.470 0.003 0.000 0.225 112 S C 1.936 176.612 174.600 0.126 0.000 1.039 112 S CA 1.068 59.318 58.200 0.084 0.000 1.033 112 S CB -0.568 62.678 63.200 0.078 0.000 0.887 112 S HN 0.338 nan 8.310 nan 0.000 0.447 113 F N 1.094 121.046 119.950 0.003 0.000 2.084 113 F HA 0.076 4.604 4.527 0.003 0.000 0.296 113 F C 2.137 177.954 175.800 0.028 0.000 1.111 113 F CA 1.368 59.370 58.000 0.004 0.000 1.224 113 F CB -0.314 38.682 39.000 -0.008 0.000 0.991 113 F HN 0.215 nan 8.300 nan 0.000 0.471 114 L N 0.118 121.277 121.223 -0.107 0.000 2.081 114 L HA -0.265 4.076 4.340 0.003 0.000 0.212 114 L C 2.599 179.382 176.870 -0.145 0.000 1.080 114 L CA 1.368 56.096 54.840 -0.185 0.000 0.754 114 L CB -0.620 41.419 42.059 -0.034 0.000 0.893 114 L HN 0.351 nan 8.230 nan 0.000 0.433 115 A N -0.708 122.074 122.820 -0.064 0.000 1.872 115 A HA -0.199 4.122 4.320 0.003 0.000 0.214 115 A C 1.866 179.446 177.584 -0.007 0.000 1.187 115 A CA 1.640 53.661 52.037 -0.027 0.000 0.614 115 A CB -0.532 18.471 19.000 0.005 0.000 0.826 115 A HN 0.378 nan 8.150 nan 0.000 0.442 116 D N -0.135 120.269 120.400 0.007 0.000 2.149 116 D HA -0.113 4.528 4.640 0.003 0.000 0.198 116 D C 2.011 178.381 176.300 0.116 0.000 0.990 116 D CA 1.426 55.483 54.000 0.095 0.000 0.839 116 D CB -0.352 40.470 40.800 0.037 0.000 0.948 116 D HN 0.226 nan 8.370 nan 0.000 0.460 117 V N 0.790 120.647 119.914 -0.096 0.000 2.323 117 V HA -0.170 3.952 4.120 0.003 0.000 0.244 117 V C 2.401 178.525 176.094 0.049 0.000 1.041 117 V CA 1.228 63.489 62.300 -0.064 0.000 1.025 117 V CB -0.304 31.262 31.823 -0.427 0.000 0.656 117 V HN 0.135 nan 8.190 nan 0.000 0.451 118 K N -0.208 120.176 120.400 -0.026 0.000 2.044 118 K HA -0.321 4.001 4.320 0.003 0.000 0.210 118 K C 2.298 178.893 176.600 -0.008 0.000 1.049 118 K CA 2.347 58.629 56.287 -0.008 0.000 0.927 118 K CB -0.194 32.289 32.500 -0.029 0.000 0.713 118 K HN 0.510 nan 8.250 nan 0.000 0.443 119 Q N -0.366 119.418 119.800 -0.027 0.000 1.975 119 Q HA -0.196 4.145 4.340 0.003 0.000 0.205 119 Q C 1.775 177.615 176.000 -0.267 0.000 0.990 119 Q CA 1.917 57.625 55.803 -0.160 0.000 0.845 119 Q CB -0.119 28.498 28.738 -0.203 0.000 0.913 119 Q HN 0.354 nan 8.270 nan 0.000 0.420 120 Y N -1.797 118.429 120.300 -0.123 0.000 2.448 120 Y HA 0.084 4.635 4.550 0.003 0.000 0.289 120 Y C 0.025 175.542 175.900 -0.639 0.000 1.114 120 Y CA 0.189 58.075 58.100 -0.356 0.000 1.235 120 Y CB 0.422 38.636 38.460 -0.410 0.000 1.045 120 Y HN 0.100 nan 8.280 nan 0.000 0.554 121 Y N -1.126 119.259 120.300 0.141 0.000 2.693 121 Y HA 0.351 4.903 4.550 0.003 0.000 0.331 121 Y C 0.467 176.390 175.900 0.038 0.000 1.092 121 Y CA -1.566 56.587 58.100 0.089 0.000 1.131 121 Y CB 0.898 39.397 38.460 0.065 0.000 1.318 121 Y HN -0.247 nan 8.280 nan 0.000 0.510 122 E N -0.010 120.300 120.200 0.183 0.000 2.499 122 E HA 0.169 4.520 4.350 0.003 0.000 0.207 122 E C -0.320 176.327 176.600 0.079 0.000 1.034 122 E CA -0.218 56.239 56.400 0.096 0.000 1.098 122 E CB 0.903 30.649 29.700 0.076 0.000 1.148 122 E HN 0.362 nan 8.360 nan 0.000 0.447 123 S N 1.143 116.889 115.700 0.076 0.000 2.608 123 S HA 0.116 4.588 4.470 0.003 0.000 0.261 123 S C -0.128 174.478 174.600 0.010 0.000 1.314 123 S CA -0.142 58.080 58.200 0.038 0.000 0.992 123 S CB 0.932 64.132 63.200 0.001 0.000 0.935 123 S HN 0.313 nan 8.310 nan 0.000 0.564 124 E N -0.103 120.090 120.200 -0.012 0.000 2.314 124 E HA 0.625 4.977 4.350 0.003 0.000 0.272 124 E C -1.688 174.822 176.600 -0.150 0.000 0.884 124 E CA -0.831 55.544 56.400 -0.041 0.000 0.753 124 E CB 1.742 31.464 29.700 0.037 0.000 1.213 124 E HN 0.681 nan 8.360 nan 0.000 0.432 125 A N 4.018 126.753 122.820 -0.142 0.000 2.343 125 A HA 0.672 4.994 4.320 0.003 0.000 0.308 125 A C -1.718 175.765 177.584 -0.168 0.000 1.092 125 A CA -0.588 51.347 52.037 -0.171 0.000 0.751 125 A CB 0.533 19.497 19.000 -0.060 0.000 1.203 125 A HN 0.394 nan 8.150 nan 0.000 0.452 126 L N 1.613 122.696 121.223 -0.234 0.000 2.410 126 L HA 0.722 5.064 4.340 0.003 0.000 0.270 126 L C 0.381 177.240 176.870 -0.018 0.000 0.983 126 L CA -0.414 54.347 54.840 -0.132 0.000 0.822 126 L CB 1.925 43.867 42.059 -0.194 0.000 1.285 126 L HN 0.761 nan 8.230 nan 0.000 0.409 127 A N 4.217 127.040 122.820 0.004 0.000 2.302 127 A HA 0.654 4.975 4.320 0.003 0.000 0.295 127 A C -0.133 177.464 177.584 0.023 0.000 1.235 127 A CA -0.287 51.766 52.037 0.025 0.000 0.876 127 A CB -0.195 18.809 19.000 0.006 0.000 1.133 127 A HN 0.536 nan 8.150 nan 0.000 0.533 128 I N 3.504 124.112 120.570 0.063 0.000 2.291 128 I HA 0.137 4.309 4.170 0.003 0.000 0.292 128 I C -0.149 175.960 176.117 -0.013 0.000 1.064 128 I CA -0.127 61.197 61.300 0.040 0.000 1.269 128 I CB 0.667 38.745 38.000 0.130 0.000 1.418 128 I HN 0.595 nan 8.210 nan 0.000 0.485 129 D N 4.536 124.836 120.400 -0.167 0.000 2.348 129 D HA 0.004 4.645 4.640 0.003 0.000 0.211 129 D C 0.352 176.582 176.300 -0.116 0.000 0.998 129 D CA 0.584 54.488 54.000 -0.161 0.000 0.873 129 D CB 0.138 40.803 40.800 -0.225 0.000 0.925 129 D HN 0.205 nan 8.370 nan 0.000 0.524 130 F N 1.746 121.720 119.950 0.041 0.000 2.541 130 F HA 0.088 4.617 4.527 0.003 0.000 0.378 130 F C 1.785 177.623 175.800 0.064 0.000 1.068 130 F CA -0.342 57.682 58.000 0.039 0.000 1.199 130 F CB 0.518 39.531 39.000 0.021 0.000 1.091 130 F HN -0.154 nan 8.300 nan 0.000 0.555 131 E N 0.850 121.199 120.200 0.248 0.000 2.072 131 E HA -0.165 4.186 4.350 0.003 0.000 0.190 131 E C 0.284 176.996 176.600 0.187 0.000 0.982 131 E CA 0.800 57.305 56.400 0.174 0.000 0.803 131 E CB -0.103 29.667 29.700 0.117 0.000 0.755 131 E HN 0.624 nan 8.360 nan 0.000 0.453 132 D N 0.319 120.819 120.400 0.167 0.000 2.472 132 D HA -0.154 4.488 4.640 0.003 0.000 0.248 132 D C 0.424 176.820 176.300 0.160 0.000 1.174 132 D CA 0.092 54.161 54.000 0.116 0.000 0.883 132 D CB 0.318 41.122 40.800 0.007 0.000 1.149 132 D HN 0.240 nan 8.370 nan 0.000 0.488 133 W N 3.569 124.855 121.300 -0.023 0.000 2.425 133 W HA -0.206 4.455 4.660 0.002 0.000 0.277 133 W C 1.133 177.621 176.519 -0.052 0.000 1.231 133 W CA 1.104 58.427 57.345 -0.036 0.000 1.248 133 W CB 0.046 29.479 29.460 -0.045 0.000 1.117 133 W HN 0.492 nan 8.180 nan 0.000 0.568 134 T N 0.990 115.438 114.554 -0.176 0.000 2.708 134 T HA -0.227 4.125 4.350 0.003 0.000 0.266 134 T C 1.460 175.939 174.700 -0.368 0.000 1.037 134 T CA 1.733 63.647 62.100 -0.310 0.000 1.146 134 T CB -0.390 68.378 68.868 -0.166 0.000 0.865 134 T HN -0.086 nan 8.240 nan 0.000 0.435 135 K N 2.282 122.469 120.400 -0.355 0.000 2.002 135 K HA 0.192 4.513 4.320 0.003 0.000 0.209 135 K C 2.666 179.083 176.600 -0.304 0.000 1.048 135 K CA 1.377 57.364 56.287 -0.500 0.000 0.930 135 K CB -1.251 30.623 32.500 -1.043 0.000 0.714 135 K HN 0.389 nan 8.250 nan 0.000 0.438 136 A N 1.219 123.948 122.820 -0.151 0.000 1.884 136 A HA -0.274 4.048 4.320 0.003 0.000 0.219 136 A C 2.299 179.658 177.584 -0.375 0.000 1.197 136 A CA 2.891 54.895 52.037 -0.054 0.000 0.637 136 A CB -1.225 17.849 19.000 0.124 0.000 0.827 136 A HN 0.442 nan 8.150 nan 0.000 0.450 137 S N -0.402 114.789 115.700 -0.849 0.000 2.382 137 S HA -0.245 4.227 4.470 0.003 0.000 0.228 137 S C 1.949 176.327 174.600 -0.369 0.000 1.027 137 S CA 1.413 59.118 58.200 -0.825 0.000 0.991 137 S CB -0.565 61.930 63.200 -1.175 0.000 0.823 137 S HN 0.713 nan 8.310 nan 0.000 0.469 138 Q N 0.966 120.575 119.800 -0.317 0.000 2.084 138 Q HA -0.142 4.200 4.340 0.003 0.000 0.202 138 Q C 2.514 178.439 176.000 -0.124 0.000 0.978 138 Q CA 1.519 57.207 55.803 -0.191 0.000 0.844 138 Q CB -0.262 28.363 28.738 -0.188 0.000 0.898 138 Q HN 0.709 nan 8.270 nan 0.000 0.426 139 Q N 0.670 120.418 119.800 -0.087 0.000 2.079 139 Q HA -0.167 4.174 4.340 0.003 0.000 0.200 139 Q C 2.032 177.991 176.000 -0.069 0.000 0.974 139 Q CA 1.079 56.885 55.803 0.005 0.000 0.840 139 Q CB -0.011 28.808 28.738 0.135 0.000 0.898 139 Q HN 0.386 nan 8.270 nan 0.000 0.430 140 I N 1.238 121.663 120.570 -0.241 0.000 2.208 140 I HA -0.311 3.861 4.170 0.003 0.000 0.245 140 I C 1.902 177.864 176.117 -0.259 0.000 1.097 140 I CA 0.943 61.925 61.300 -0.530 0.000 1.363 140 I CB -0.290 37.328 38.000 -0.637 0.000 1.051 140 I HN 0.242 nan 8.210 nan 0.000 0.413 141 N N 0.265 118.862 118.700 -0.173 0.000 2.142 141 N HA -0.213 4.529 4.740 0.003 0.000 0.186 141 N C 1.854 177.309 175.510 -0.091 0.000 1.023 141 N CA 1.012 53.982 53.050 -0.134 0.000 0.852 141 N CB -0.385 38.039 38.487 -0.105 0.000 0.998 141 N HN 0.266 nan 8.380 nan 0.000 0.424 142 Q N 0.321 120.088 119.800 -0.055 0.000 2.135 142 Q HA -0.168 4.173 4.340 0.003 0.000 0.204 142 Q C 1.858 177.850 176.000 -0.014 0.000 0.981 142 Q CA 1.563 57.348 55.803 -0.031 0.000 0.856 142 Q CB -0.465 28.271 28.738 -0.002 0.000 0.902 142 Q HN 0.538 nan 8.270 nan 0.000 0.425 143 H N -1.131 117.913 119.070 -0.043 0.000 2.253 143 H HA -0.089 4.469 4.556 0.003 0.000 0.296 143 H C 1.702 176.977 175.328 -0.089 0.000 1.074 143 H CA 2.286 58.338 56.048 0.008 0.000 1.263 143 H CB -0.321 29.556 29.762 0.192 0.000 1.363 143 H HN 0.137 nan 8.280 nan 0.000 0.489 144 V N 0.821 120.651 119.914 -0.139 0.000 2.626 144 V HA -0.190 3.932 4.120 0.003 0.000 0.252 144 V C 2.474 178.342 176.094 -0.377 0.000 1.067 144 V CA 1.941 63.995 62.300 -0.410 0.000 1.081 144 V CB -0.495 31.121 31.823 -0.345 0.000 0.686 144 V HN 0.408 nan 8.190 nan 0.000 0.468 145 K N 0.327 120.582 120.400 -0.241 0.000 1.973 145 K HA -0.203 4.119 4.320 0.003 0.000 0.210 145 K C 1.910 178.388 176.600 -0.203 0.000 1.045 145 K CA 1.939 58.107 56.287 -0.198 0.000 0.937 145 K CB -0.284 32.133 32.500 -0.139 0.000 0.721 145 K HN 0.379 nan 8.250 nan 0.000 0.438 146 D N 0.956 121.243 120.400 -0.188 0.000 2.191 146 D HA -0.194 4.448 4.640 0.003 0.000 0.195 146 D C 1.595 177.782 176.300 -0.189 0.000 1.003 146 D CA 1.274 55.171 54.000 -0.171 0.000 0.867 146 D CB -0.036 40.670 40.800 -0.156 0.000 0.926 146 D HN 0.234 nan 8.370 nan 0.000 0.450 147 K N -0.255 119.979 120.400 -0.275 0.000 2.418 147 K HA 0.032 4.354 4.320 0.003 0.000 0.195 147 K C 1.271 177.832 176.600 -0.065 0.000 1.035 147 K CA 0.776 56.945 56.287 -0.196 0.000 1.003 147 K CB 0.223 32.527 32.500 -0.326 0.000 0.793 147 K HN 0.302 nan 8.250 nan 0.000 0.494 148 T N -1.917 112.558 114.554 -0.132 0.000 3.248 148 T HA 0.153 4.505 4.350 0.003 0.000 0.271 148 T C -0.003 174.568 174.700 -0.216 0.000 1.005 148 T CA -0.444 61.606 62.100 -0.083 0.000 0.902 148 T CB 0.098 68.915 68.868 -0.085 0.000 1.102 148 T HN 0.133 nan 8.240 nan 0.000 0.548 149 Q N 0.381 120.082 119.800 -0.165 0.000 2.478 149 Q HA -0.194 4.148 4.340 0.003 0.000 0.286 149 Q C 1.149 177.017 176.000 -0.220 0.000 1.299 149 Q CA 0.542 56.239 55.803 -0.177 0.000 0.826 149 Q CB -2.032 26.599 28.738 -0.178 0.000 1.199 149 Q HN 1.127 nan 8.270 nan 0.000 0.451 150 G N -0.732 107.953 108.800 -0.193 0.000 2.189 150 G HA2 -0.400 3.562 3.960 0.003 0.000 0.267 150 G HA3 -0.400 3.562 3.960 0.003 0.000 0.267 150 G C 0.700 175.471 174.900 -0.216 0.000 0.975 150 G CA 1.116 46.110 45.100 -0.176 0.000 0.644 150 G HN 0.375 nan 8.290 nan 0.000 0.537 151 K N -0.368 119.837 120.400 -0.326 0.000 2.168 151 K HA 0.380 4.702 4.320 0.003 0.000 0.201 151 K C 1.275 177.750 176.600 -0.208 0.000 1.049 151 K CA 0.567 56.620 56.287 -0.390 0.000 0.974 151 K CB 0.160 32.076 32.500 -0.973 0.000 0.792 151 K HN 0.478 nan 8.250 nan 0.000 0.463 152 I N 2.233 122.700 120.570 -0.171 0.000 2.281 152 I HA 0.060 4.232 4.170 0.003 0.000 0.293 152 I C 0.180 176.218 176.117 -0.132 0.000 1.085 152 I CA 0.125 61.357 61.300 -0.113 0.000 1.257 152 I CB 1.011 38.950 38.000 -0.102 0.000 1.430 152 I HN 0.223 nan 8.210 nan 0.000 0.489 153 E N 3.985 124.138 120.200 -0.079 0.000 2.340 153 E HA -0.011 4.340 4.350 0.003 0.000 0.194 153 E C 0.005 176.597 176.600 -0.013 0.000 0.996 153 E CA 0.331 56.701 56.400 -0.050 0.000 0.869 153 E CB 0.266 29.957 29.700 -0.015 0.000 0.835 153 E HN 0.759 nan 8.360 nan 0.000 0.493 154 H N -2.638 116.367 119.070 -0.109 0.000 2.806 154 H HA 0.446 5.004 4.556 0.003 0.000 0.367 154 H C -0.106 175.118 175.328 -0.173 0.000 1.136 154 H CA -0.906 55.067 56.048 -0.126 0.000 1.178 154 H CB 1.493 31.202 29.762 -0.089 0.000 1.718 154 H HN -0.183 nan 8.280 nan 0.000 0.540 155 V N 1.515 121.161 119.914 -0.447 0.000 3.090 155 V HA 0.239 4.360 4.120 0.003 0.000 0.237 155 V C -0.338 175.418 176.094 -0.563 0.000 1.209 155 V CA 0.411 62.299 62.300 -0.685 0.000 1.209 155 V CB -0.060 31.264 31.823 -0.832 0.000 0.971 155 V HN 0.529 nan 8.190 nan 0.000 0.477 156 F N 0.261 120.233 119.950 0.037 0.000 2.631 156 F HA 0.760 5.289 4.527 0.002 0.000 0.350 156 F C 0.512 176.359 175.800 0.079 0.000 1.080 156 F CA -0.713 57.344 58.000 0.096 0.000 1.026 156 F CB 1.474 40.520 39.000 0.076 0.000 1.347 156 F HN 0.043 nan 8.300 nan 0.000 0.501 161 S N 0.004 115.631 115.700 -0.122 0.000 3.392 161 S HA -0.081 4.391 4.470 0.003 0.000 0.693 161 S C -2.774 171.359 174.600 -0.779 0.000 0.620 161 S CA -0.340 57.655 58.200 -0.343 0.000 1.452 161 S CB -1.494 61.596 63.200 -0.183 0.000 0.988 161 S HN 0.171 nan 8.310 nan 0.000 0.932 162 P HA 0.639 nan 4.420 nan 0.000 0.287 162 P C 0.091 176.888 177.300 -0.838 0.000 1.281 162 P CA 0.051 62.060 63.100 -1.818 0.000 0.781 162 P CB 1.156 31.902 31.700 -1.589 0.000 0.903 163 A N 2.867 125.291 122.820 -0.660 0.000 2.256 163 A HA 0.508 4.830 4.320 0.003 0.000 0.318 163 A C 1.346 178.841 177.584 -0.150 0.000 1.103 163 A CA -0.291 51.575 52.037 -0.285 0.000 0.860 163 A CB 0.357 19.259 19.000 -0.164 0.000 1.182 163 A HN 0.449 nan 8.150 nan 0.000 0.501 164 S N -0.916 114.768 115.700 -0.027 0.000 2.421 164 S HA 0.138 4.610 4.470 0.003 0.000 0.224 164 S C 0.009 174.702 174.600 0.155 0.000 1.035 164 S CA 0.604 58.836 58.200 0.053 0.000 0.953 164 S CB -0.124 63.109 63.200 0.056 0.000 0.810 164 S HN 0.599 nan 8.310 nan 0.000 0.497 165 F N 1.784 121.747 119.950 0.022 0.000 2.477 165 F HA 0.652 5.181 4.527 0.002 0.000 0.335 165 F C -1.363 174.497 175.800 0.099 0.000 1.130 165 F CA -1.162 56.879 58.000 0.069 0.000 0.948 165 F CB 0.826 39.854 39.000 0.046 0.000 1.154 165 F HN -0.118 nan 8.300 nan 0.000 0.439 166 I N 7.306 127.609 120.570 -0.445 0.000 2.436 166 I HA 0.349 4.521 4.170 0.003 0.000 0.289 166 I C -1.417 174.521 176.117 -0.298 0.000 1.010 166 I CA -1.004 60.192 61.300 -0.173 0.000 1.098 166 I CB 1.956 40.035 38.000 0.131 0.000 1.266 166 I HN 0.518 nan 8.210 nan 0.000 0.434 167 L N 8.335 129.505 121.223 -0.089 0.000 2.287 167 L HA 0.610 4.952 4.340 0.003 0.000 0.287 167 L C -0.921 176.097 176.870 0.246 0.000 1.022 167 L CA -0.317 54.551 54.840 0.046 0.000 0.814 167 L CB 1.520 43.671 42.059 0.153 0.000 1.217 167 L HN 0.328 nan 8.230 nan 0.000 0.420 168 V N 5.765 125.871 119.914 0.319 0.000 2.347 168 V HA 0.385 4.507 4.120 0.003 0.000 0.280 168 V C -0.007 176.283 176.094 0.327 0.000 1.021 168 V CA -0.664 61.838 62.300 0.337 0.000 0.847 168 V CB 1.232 33.294 31.823 0.399 0.000 0.990 168 V HN 0.842 nan 8.190 nan 0.000 0.444 169 N N 4.844 123.704 118.700 0.267 0.000 2.422 169 N HA 0.381 5.123 4.740 0.003 0.000 0.266 169 N C -1.304 174.334 175.510 0.213 0.000 1.007 169 N CA -0.301 52.883 53.050 0.224 0.000 0.941 169 N CB 1.318 39.957 38.487 0.254 0.000 1.115 169 N HN 0.725 nan 8.380 nan 0.000 0.492 170 Y N 2.346 122.692 120.300 0.076 0.000 2.524 170 Y HA 0.738 5.290 4.550 0.002 0.000 0.344 170 Y C -1.000 174.924 175.900 0.039 0.000 1.012 170 Y CA -1.267 56.833 58.100 -0.001 0.000 1.068 170 Y CB 1.348 39.812 38.460 0.006 0.000 1.249 170 Y HN 0.329 nan 8.280 nan 0.000 0.468 171 I N 3.837 124.462 120.570 0.092 0.000 2.611 171 I HA 0.351 4.522 4.170 0.003 0.000 0.287 171 I C -2.093 174.111 176.117 0.144 0.000 1.184 171 I CA -0.818 60.527 61.300 0.074 0.000 1.054 171 I CB 0.977 39.005 38.000 0.046 0.000 1.257 171 I HN 0.751 nan 8.210 nan 0.000 0.435 172 F N 8.547 128.532 119.950 0.058 0.000 2.411 172 F HA 0.632 5.160 4.527 0.002 0.000 0.350 172 F C -1.428 174.357 175.800 -0.025 0.000 1.114 172 F CA -0.320 57.688 58.000 0.013 0.000 1.135 172 F CB 1.104 40.113 39.000 0.015 0.000 1.120 172 F HN 0.419 nan 8.300 nan 0.000 0.495 173 L N 7.476 128.165 121.223 -0.890 0.000 2.365 173 L HA 0.656 4.998 4.340 0.003 0.000 0.273 173 L C -1.208 175.053 176.870 -1.016 0.000 1.000 173 L CA -0.754 53.616 54.840 -0.783 0.000 0.819 173 L CB 1.340 43.152 42.059 -0.412 0.000 1.284 173 L HN 0.734 nan 8.230 nan 0.000 0.418 174 R N 3.227 123.297 120.500 -0.716 0.000 2.522 174 R HA 0.568 4.910 4.340 0.003 0.000 0.273 174 R C -1.503 174.519 176.300 -0.463 0.000 1.133 174 R CA -0.349 55.457 56.100 -0.491 0.000 0.969 174 R CB 2.054 32.195 30.300 -0.265 0.000 1.235 174 R HN 0.823 nan 8.270 nan 0.000 0.433 175 G N 3.276 111.744 108.800 -0.554 0.000 2.600 175 G HA2 0.615 4.577 3.960 0.003 0.000 0.303 175 G HA3 0.615 4.577 3.960 0.003 0.000 0.303 175 G C -0.791 173.877 174.900 -0.386 0.000 1.253 175 G CA -0.738 43.935 45.100 -0.712 0.000 0.974 175 G HN 0.437 nan 8.290 nan 0.000 0.483 176 I N 0.289 120.731 120.570 -0.212 0.000 2.354 176 I HA 0.283 4.455 4.170 0.003 0.000 0.292 176 I C -0.622 175.514 176.117 0.031 0.000 0.989 176 I CA -0.553 60.687 61.300 -0.101 0.000 1.188 176 I CB 1.551 39.534 38.000 -0.029 0.000 1.342 176 I HN 0.455 nan 8.210 nan 0.000 0.457 177 W N 5.068 126.469 121.300 0.170 0.000 2.251 177 W HA 0.228 4.889 4.660 0.002 0.000 0.329 177 W C 1.467 177.988 176.519 0.005 0.000 1.234 177 W CA -0.588 56.783 57.345 0.044 0.000 1.228 177 W CB 0.674 30.108 29.460 -0.043 0.000 1.135 177 W HN 0.499 nan 8.180 nan 0.000 0.576 178 E N 1.480 121.827 120.200 0.244 0.000 2.118 178 E HA -0.124 4.228 4.350 0.003 0.000 0.195 178 E C 0.488 177.120 176.600 0.053 0.000 0.992 178 E CA 1.140 57.608 56.400 0.113 0.000 0.804 178 E CB -0.030 29.714 29.700 0.073 0.000 0.741 178 E HN 0.393 nan 8.360 nan 0.000 0.458 179 L N 2.761 123.994 121.223 0.016 0.000 2.435 179 L HA 0.269 4.610 4.340 0.003 0.000 0.253 179 L C -2.312 174.436 176.870 -0.204 0.000 1.087 179 L CA -1.814 52.947 54.840 -0.132 0.000 0.950 179 L CB 1.215 43.123 42.059 -0.252 0.000 1.304 179 L HN -0.169 nan 8.230 nan 0.000 0.453 180 P HA 0.111 nan 4.420 nan 0.000 0.272 180 P C -0.599 176.604 177.300 -0.161 0.000 1.230 180 P CA -0.037 63.096 63.100 0.054 0.000 0.788 180 P CB 0.633 32.423 31.700 0.149 0.000 0.949 181 F N -0.400 119.574 119.950 0.040 0.000 2.371 181 F HA 0.250 4.779 4.527 0.003 0.000 0.329 181 F C 1.613 177.421 175.800 0.012 0.000 1.107 181 F CA -0.093 57.894 58.000 -0.022 0.000 1.137 181 F CB 0.684 39.660 39.000 -0.041 0.000 1.214 181 F HN 0.136 nan 8.300 nan 0.000 0.536 182 S N 3.109 118.918 115.700 0.181 0.000 2.430 182 S HA 0.266 4.738 4.470 0.003 0.000 0.289 182 S C -1.682 172.982 174.600 0.107 0.000 1.143 182 S CA -1.580 56.685 58.200 0.108 0.000 1.067 182 S CB 0.798 64.032 63.200 0.057 0.000 0.964 182 S HN 0.293 nan 8.310 nan 0.000 0.485 183 P HA -0.147 nan 4.420 nan 0.000 0.218 183 P C 1.110 178.439 177.300 0.048 0.000 1.146 183 P CA 0.993 64.133 63.100 0.068 0.000 0.820 183 P CB 0.155 31.891 31.700 0.060 0.000 0.778 184 E N -0.830 119.396 120.200 0.043 0.000 2.160 184 E HA -0.182 4.170 4.350 0.003 0.000 0.195 184 E C 1.171 177.789 176.600 0.031 0.000 0.991 184 E CA 0.830 57.249 56.400 0.033 0.000 0.810 184 E CB -0.195 29.521 29.700 0.028 0.000 0.742 184 E HN 0.226 nan 8.360 nan 0.000 0.466 185 N N -0.088 118.633 118.700 0.035 0.000 2.422 185 N HA -0.024 4.717 4.740 0.003 0.000 0.181 185 N C -0.224 175.297 175.510 0.019 0.000 1.080 185 N CA 0.363 53.428 53.050 0.025 0.000 0.893 185 N CB 0.351 38.852 38.487 0.023 0.000 0.973 185 N HN -0.059 nan 8.380 nan 0.000 0.456 186 T N 3.187 117.752 114.554 0.019 0.000 2.853 186 T HA 0.182 4.533 4.350 0.003 0.000 0.298 186 T C 0.660 175.376 174.700 0.027 0.000 0.978 186 T CA -0.069 62.034 62.100 0.006 0.000 1.152 186 T CB 0.585 69.453 68.868 -0.001 0.000 0.914 186 T HN 0.221 nan 8.240 nan 0.000 0.539 187 R N 2.309 122.833 120.500 0.040 0.000 2.707 187 R HA 0.376 4.718 4.340 0.003 0.000 0.272 187 R C -1.014 175.324 176.300 0.062 0.000 1.011 187 R CA -1.016 55.115 56.100 0.051 0.000 0.893 187 R CB 0.904 31.239 30.300 0.058 0.000 1.233 187 R HN 0.637 nan 8.270 nan 0.000 0.464 188 E N 1.591 121.822 120.200 0.052 0.000 2.415 188 E HA 0.060 4.411 4.350 0.003 0.000 0.260 188 E C -0.828 175.805 176.600 0.055 0.000 1.016 188 E CA 0.407 56.838 56.400 0.051 0.000 0.924 188 E CB 0.613 30.334 29.700 0.036 0.000 0.961 188 E HN 0.473 nan 8.360 nan 0.000 0.459 189 E N 3.242 123.480 120.200 0.064 0.000 2.416 189 E HA 0.203 4.554 4.350 0.003 0.000 0.273 189 E C -1.252 175.365 176.600 0.028 0.000 0.935 189 E CA -1.053 55.377 56.400 0.049 0.000 0.784 189 E CB 1.175 30.921 29.700 0.076 0.000 1.301 189 E HN 0.484 nan 8.360 nan 0.000 0.454 190 D N 0.981 121.355 120.400 -0.043 0.000 2.424 190 D HA 0.141 4.783 4.640 0.003 0.000 0.244 190 D C -1.036 175.185 176.300 -0.131 0.000 1.134 190 D CA 0.574 54.476 54.000 -0.164 0.000 0.881 190 D CB 0.247 40.815 40.800 -0.386 0.000 1.191 190 D HN 0.165 nan 8.370 nan 0.000 0.445 191 F N 2.485 122.288 119.950 -0.244 0.000 2.482 191 F HA 0.297 4.825 4.527 0.002 0.000 0.331 191 F C -0.993 174.682 175.800 -0.209 0.000 1.115 191 F CA -0.975 56.948 58.000 -0.128 0.000 0.955 191 F CB 0.861 39.863 39.000 0.003 0.000 1.136 191 F HN 0.181 nan 8.300 nan 0.000 0.452 192 Y N 6.256 126.373 120.300 -0.305 0.000 2.650 192 Y HA 0.262 4.813 4.550 0.002 0.000 0.343 192 Y C 0.954 176.832 175.900 -0.036 0.000 1.078 192 Y CA -0.440 57.585 58.100 -0.126 0.000 1.356 192 Y CB 0.558 38.917 38.460 -0.169 0.000 1.204 192 Y HN 0.456 nan 8.280 nan 0.000 0.508 193 V N 2.277 122.363 119.914 0.286 0.000 2.307 193 V HA -0.246 3.876 4.120 0.003 0.000 0.245 193 V C 0.812 177.014 176.094 0.181 0.000 1.045 193 V CA 2.156 64.640 62.300 0.307 0.000 1.024 193 V CB -0.462 31.491 31.823 0.216 0.000 0.651 193 V HN 0.869 nan 8.190 nan 0.000 0.449 194 N N -1.267 117.516 118.700 0.138 0.000 3.630 194 N HA 0.152 4.894 4.740 0.003 0.000 0.345 194 N C 0.508 176.069 175.510 0.085 0.000 1.621 194 N CA -0.424 52.683 53.050 0.094 0.000 0.678 194 N CB 0.401 38.930 38.487 0.071 0.000 2.628 194 N HN -0.011 nan 8.380 nan 0.000 0.616 195 E N -1.293 118.942 120.200 0.059 0.000 2.318 195 E HA 0.016 4.367 4.350 0.003 0.000 0.193 195 E C 0.494 177.127 176.600 0.055 0.000 0.998 195 E CA 1.442 57.869 56.400 0.045 0.000 0.859 195 E CB 0.066 29.781 29.700 0.026 0.000 0.812 195 E HN 0.769 nan 8.360 nan 0.000 0.492 196 T N -2.944 111.646 114.554 0.059 0.000 2.978 196 T HA 0.167 4.519 4.350 0.003 0.000 0.248 196 T C 0.980 175.720 174.700 0.065 0.000 1.018 196 T CA -0.359 61.774 62.100 0.055 0.000 1.026 196 T CB 0.536 69.427 68.868 0.039 0.000 1.032 196 T HN -0.197 nan 8.240 nan 0.000 0.485 197 S N 2.482 118.227 115.700 0.075 0.000 2.437 197 S HA 0.624 5.096 4.470 0.003 0.000 0.305 197 S C -0.122 174.523 174.600 0.074 0.000 1.109 197 S CA -0.709 57.530 58.200 0.065 0.000 1.099 197 S CB 1.507 64.740 63.200 0.056 0.000 1.004 197 S HN 0.721 nan 8.310 nan 0.000 0.475 198 T N 0.392 114.960 114.554 0.022 0.000 2.888 198 T HA 0.816 5.168 4.350 0.003 0.000 0.284 198 T C -0.265 174.421 174.700 -0.024 0.000 1.017 198 T CA -0.751 61.313 62.100 -0.060 0.000 1.022 198 T CB 1.089 69.808 68.868 -0.249 0.000 1.013 198 T HN 0.546 nan 8.240 nan 0.000 0.465 199 V N -0.241 119.673 119.914 0.000 0.000 3.040 199 V HA 0.771 4.893 4.120 0.003 0.000 0.312 199 V C -0.961 175.142 176.094 0.015 0.000 1.115 199 V CA -1.357 60.951 62.300 0.014 0.000 0.998 199 V CB 1.998 33.837 31.823 0.026 0.000 1.042 199 V HN 0.869 nan 8.190 nan 0.000 0.433 200 K N 2.300 122.705 120.400 0.009 0.000 2.234 200 K HA 0.702 5.024 4.320 0.003 0.000 0.282 200 K C -0.419 176.200 176.600 0.032 0.000 1.039 200 K CA -0.216 56.082 56.287 0.019 0.000 0.928 200 K CB 1.611 34.118 32.500 0.012 0.000 1.039 200 K HN 1.173 nan 8.250 nan 0.000 0.470 201 V N 0.035 119.986 119.914 0.061 0.000 2.876 201 V HA 0.566 4.688 4.120 0.003 0.000 0.312 201 V C -2.780 173.364 176.094 0.083 0.000 1.085 201 V CA -2.957 59.381 62.300 0.064 0.000 0.945 201 V CB 1.964 33.830 31.823 0.071 0.000 1.017 201 V HN 0.435 nan 8.190 nan 0.000 0.428 202 P HA 0.391 nan 4.420 nan 0.000 0.270 202 P C -0.759 176.589 177.300 0.080 0.000 1.242 202 P CA 0.074 63.216 63.100 0.070 0.000 0.768 202 P CB 0.483 32.218 31.700 0.059 0.000 0.820 203 M N 5.178 124.825 119.600 0.077 0.000 2.101 203 M HA 0.351 4.832 4.480 0.003 0.000 0.340 203 M C -0.605 175.686 176.300 -0.015 0.000 1.057 203 M CA -0.342 55.007 55.300 0.082 0.000 0.984 203 M CB 0.540 33.245 32.600 0.174 0.000 1.560 203 M HN 0.226 nan 8.290 nan 0.000 0.435 204 M N 4.361 123.851 119.600 -0.183 0.000 2.235 204 M HA 0.509 4.991 4.480 0.003 0.000 0.351 204 M C -0.752 175.333 176.300 -0.357 0.000 1.178 204 M CA -0.601 54.451 55.300 -0.414 0.000 1.143 204 M CB 1.184 33.161 32.600 -1.038 0.000 1.530 204 M HN 0.568 nan 8.290 nan 0.000 0.461 205 V N 4.326 124.155 119.914 -0.142 0.000 2.808 205 V HA 0.644 4.766 4.120 0.003 0.000 0.308 205 V C -1.490 174.635 176.094 0.053 0.000 1.099 205 V CA -0.220 61.965 62.300 -0.192 0.000 0.920 205 V CB 2.253 33.750 31.823 -0.544 0.000 1.014 205 V HN 1.017 nan 8.190 nan 0.000 0.425 206 Q N 4.150 123.934 119.800 -0.028 0.000 2.462 206 Q HA 0.774 5.115 4.340 0.003 0.000 0.285 206 Q C -1.697 174.197 176.000 -0.177 0.000 1.035 206 Q CA -0.818 54.907 55.803 -0.130 0.000 0.799 206 Q CB 2.416 30.955 28.738 -0.331 0.000 1.452 206 Q HN 0.572 nan 8.270 nan 0.000 0.404 207 S N -0.366 115.244 115.700 -0.150 0.000 2.513 207 S HA 0.992 5.464 4.470 0.003 0.000 0.299 207 S C -0.696 173.829 174.600 -0.125 0.000 1.087 207 S CA 0.024 58.151 58.200 -0.122 0.000 1.012 207 S CB 1.640 64.790 63.200 -0.083 0.000 1.044 207 S HN 0.965 nan 8.310 nan 0.000 0.485 208 G N 0.643 109.374 108.800 -0.115 0.000 2.320 208 G HA2 0.399 4.360 3.960 0.003 0.000 0.296 208 G HA3 0.399 4.360 3.960 0.003 0.000 0.296 208 G C -1.447 173.400 174.900 -0.090 0.000 1.306 208 G CA -0.613 44.424 45.100 -0.106 0.000 0.836 208 G HN 0.568 nan 8.290 nan 0.000 0.517 209 S N -0.156 115.500 115.700 -0.074 0.000 2.416 209 S HA 0.659 5.131 4.470 0.003 0.000 0.287 209 S C -0.028 174.539 174.600 -0.055 0.000 1.139 209 S CA -0.446 57.722 58.200 -0.052 0.000 1.058 209 S CB -0.709 62.470 63.200 -0.034 0.000 0.967 209 S HN 0.434 nan 8.310 nan 0.000 0.495 210 I N 3.377 123.923 120.570 -0.041 0.000 2.582 210 I HA 0.399 4.570 4.170 0.003 0.000 0.292 210 I C 0.850 176.992 176.117 0.043 0.000 1.066 210 I CA -1.222 60.057 61.300 -0.036 0.000 1.053 210 I CB 2.002 39.954 38.000 -0.079 0.000 1.241 210 I HN 0.651 nan 8.210 nan 0.000 0.421 211 G N 4.324 113.148 108.800 0.041 0.000 2.313 211 G HA2 0.198 4.159 3.960 0.003 0.000 0.250 211 G HA3 0.198 4.159 3.960 0.003 0.000 0.250 211 G C -1.309 173.704 174.900 0.189 0.000 1.281 211 G CA 0.482 45.639 45.100 0.096 0.000 0.917 211 G HN 0.583 nan 8.290 nan 0.000 0.501 212 Y N 2.085 122.443 120.300 0.097 0.000 2.544 212 Y HA 0.663 5.215 4.550 0.003 0.000 0.342 212 Y C -1.738 174.308 175.900 0.245 0.000 1.062 212 Y CA -1.805 56.374 58.100 0.132 0.000 1.023 212 Y CB 2.174 40.682 38.460 0.080 0.000 1.308 212 Y HN 0.578 nan 8.280 nan 0.000 0.457 213 F N 5.710 125.227 119.950 -0.723 0.000 2.615 213 F HA 0.532 5.061 4.527 0.003 0.000 0.312 213 F C -1.529 173.836 175.800 -0.724 0.000 1.119 213 F CA -0.868 56.837 58.000 -0.493 0.000 0.979 213 F CB 1.351 40.245 39.000 -0.177 0.000 1.266 213 F HN 0.607 nan 8.300 nan 0.000 0.444 214 R N 4.626 124.468 120.500 -1.097 0.000 2.288 214 R HA 0.279 4.620 4.340 0.003 0.000 0.326 214 R C -1.494 174.143 176.300 -1.105 0.000 0.959 214 R CA -0.508 55.097 56.100 -0.823 0.000 0.834 214 R CB 0.886 30.989 30.300 -0.328 0.000 1.157 214 R HN 0.674 nan 8.270 nan 0.000 0.470 215 D N 1.538 121.501 120.400 -0.727 0.000 2.253 215 D HA 0.217 4.859 4.640 0.003 0.000 0.249 215 D C -0.107 176.092 176.300 -0.169 0.000 1.049 215 D CA -0.210 53.566 54.000 -0.373 0.000 0.929 215 D CB 2.095 42.999 40.800 0.173 0.000 1.176 215 D HN 0.444 nan 8.370 nan 0.000 0.437 216 S N 0.494 116.134 115.700 -0.100 0.000 2.599 216 S HA -0.017 4.455 4.470 0.003 0.000 0.236 216 S C 1.933 176.473 174.600 -0.101 0.000 1.077 216 S CA 0.348 58.497 58.200 -0.085 0.000 0.906 216 S CB 0.037 63.189 63.200 -0.080 0.000 0.804 216 S HN 0.526 nan 8.310 nan 0.000 0.497 217 V N -0.153 119.631 119.914 -0.217 0.000 2.407 217 V HA 0.059 4.181 4.120 0.003 0.000 0.248 217 V C 0.053 175.903 176.094 -0.408 0.000 1.055 217 V CA 1.216 63.247 62.300 -0.449 0.000 1.049 217 V CB -0.683 30.642 31.823 -0.829 0.000 0.662 217 V HN 0.291 nan 8.190 nan 0.000 0.455 218 F N 2.001 122.033 119.950 0.137 0.000 2.445 218 F HA 0.667 5.195 4.527 0.002 0.000 0.348 218 F C -2.830 173.046 175.800 0.127 0.000 1.125 218 F CA -3.734 54.365 58.000 0.165 0.000 0.983 218 F CB 1.071 40.251 39.000 0.300 0.000 1.198 218 F HN -0.013 nan 8.300 nan 0.000 0.436 219 P HA 0.319 nan 4.420 nan 0.000 0.280 219 P C -0.819 176.526 177.300 0.076 0.000 1.386 219 P CA -0.212 62.944 63.100 0.093 0.000 0.899 219 P CB 0.439 32.173 31.700 0.057 0.000 1.098 220 C N 1.428 120.742 119.300 0.023 0.000 3.320 220 C HA 0.623 5.085 4.460 0.003 0.000 0.335 220 C C -1.266 173.638 174.990 -0.144 0.000 1.430 220 C CA -0.870 58.128 59.018 -0.033 0.000 1.271 220 C CB 1.299 29.031 27.740 -0.013 0.000 1.609 220 C HN 0.397 nan 8.230 nan 0.000 0.457 221 Q N 0.415 120.124 119.800 -0.152 0.000 2.342 221 Q HA 0.797 5.139 4.340 0.003 0.000 0.267 221 Q C -1.547 174.344 176.000 -0.182 0.000 1.038 221 Q CA -0.488 55.164 55.803 -0.252 0.000 0.832 221 Q CB 2.278 30.933 28.738 -0.138 0.000 1.323 221 Q HN 0.603 nan 8.270 nan 0.000 0.448 222 L N 2.207 123.262 121.223 -0.279 0.000 2.329 222 L HA 0.511 4.852 4.340 0.003 0.000 0.279 222 L C -0.823 176.089 176.870 0.070 0.000 1.014 222 L CA -0.477 54.328 54.840 -0.057 0.000 0.814 222 L CB 1.463 43.455 42.059 -0.112 0.000 1.257 222 L HN 0.467 nan 8.230 nan 0.000 0.424 223 I N 2.660 123.392 120.570 0.271 0.000 2.406 223 I HA 0.308 4.479 4.170 0.003 0.000 0.290 223 I C -0.301 175.905 176.117 0.148 0.000 0.999 223 I CA -0.364 61.072 61.300 0.228 0.000 1.124 223 I CB 1.860 39.989 38.000 0.216 0.000 1.289 223 I HN 0.704 nan 8.210 nan 0.000 0.441 224 Q N 6.884 126.697 119.800 0.021 0.000 2.340 224 Q HA 0.435 4.777 4.340 0.003 0.000 0.259 224 Q C -1.264 174.652 176.000 -0.141 0.000 0.964 224 Q CA -0.578 55.112 55.803 -0.188 0.000 0.900 224 Q CB 1.192 29.748 28.738 -0.303 0.000 1.228 224 Q HN 0.448 nan 8.270 nan 0.000 0.449 225 M N 3.514 123.040 119.600 -0.123 0.000 2.114 225 M HA 0.324 4.806 4.480 0.003 0.000 0.332 225 M C -1.170 175.115 176.300 -0.026 0.000 1.014 225 M CA -0.666 54.538 55.300 -0.161 0.000 0.956 225 M CB 1.487 33.811 32.600 -0.460 0.000 1.551 225 M HN 0.583 nan 8.290 nan 0.000 0.427 226 D N 2.577 122.979 120.400 0.004 0.000 2.350 226 D HA 0.246 4.887 4.640 0.003 0.000 0.249 226 D C -0.560 175.832 176.300 0.153 0.000 1.119 226 D CA 0.333 54.373 54.000 0.066 0.000 0.886 226 D CB 0.674 41.513 40.800 0.065 0.000 1.195 226 D HN 0.279 nan 8.370 nan 0.000 0.437 227 Y N 0.226 120.651 120.300 0.207 0.000 2.301 227 Y HA 0.146 4.698 4.550 0.002 0.000 0.328 227 Y C 0.910 176.840 175.900 0.050 0.000 1.242 227 Y CA -0.743 57.396 58.100 0.065 0.000 1.323 227 Y CB 0.472 38.882 38.460 -0.083 0.000 1.266 227 Y HN 0.040 nan 8.280 nan 0.000 0.527 228 V N 2.883 122.916 119.914 0.198 0.000 2.694 228 V HA 0.294 4.416 4.120 0.003 0.000 0.306 228 V C 0.834 176.975 176.094 0.078 0.000 1.054 228 V CA 1.072 63.434 62.300 0.103 0.000 1.161 228 V CB -0.310 31.549 31.823 0.060 0.000 0.916 228 V HN 1.096 nan 8.190 nan 0.000 0.490 229 G N 4.679 113.509 108.800 0.049 0.000 2.587 229 G HA2 -0.235 3.727 3.960 0.003 0.000 0.212 229 G HA3 -0.235 3.727 3.960 0.003 0.000 0.212 229 G C 0.220 175.159 174.900 0.066 0.000 1.327 229 G CA 0.324 45.440 45.100 0.026 0.000 0.898 229 G HN 0.711 nan 8.290 nan 0.000 0.551 230 N N 0.742 119.482 118.700 0.066 0.000 2.412 230 N HA 0.319 5.061 4.740 0.003 0.000 0.184 230 N C 1.320 176.946 175.510 0.194 0.000 1.101 230 N CA 0.340 53.465 53.050 0.125 0.000 0.881 230 N CB 0.273 38.842 38.487 0.137 0.000 0.969 230 N HN 0.879 nan 8.380 nan 0.000 0.459 231 G N -0.083 108.837 108.800 0.201 0.000 2.544 231 G HA2 0.313 4.275 3.960 0.003 0.000 0.242 231 G HA3 0.313 4.275 3.960 0.003 0.000 0.242 231 G C -0.387 174.747 174.900 0.390 0.000 1.247 231 G CA 0.147 45.436 45.100 0.315 0.000 0.840 231 G HN -0.024 nan 8.290 nan 0.000 0.578 232 T N -0.868 113.918 114.554 0.387 0.000 2.932 232 T HA 0.620 4.972 4.350 0.003 0.000 0.318 232 T C -0.857 173.963 174.700 0.200 0.000 1.265 232 T CA 0.114 62.338 62.100 0.206 0.000 1.036 232 T CB 1.408 70.348 68.868 0.120 0.000 1.209 232 T HN 1.269 nan 8.240 nan 0.000 0.484 233 A N 3.131 125.967 122.820 0.027 0.000 2.330 233 A HA 0.809 5.131 4.320 0.003 0.000 0.313 233 A C -1.304 176.208 177.584 -0.120 0.000 1.124 233 A CA -0.535 51.522 52.037 0.034 0.000 0.774 233 A CB 0.482 19.540 19.000 0.098 0.000 1.198 233 A HN 0.672 nan 8.150 nan 0.000 0.465 234 F N 1.811 121.803 119.950 0.069 0.000 2.385 234 F HA 0.489 5.017 4.527 0.003 0.000 0.360 234 F C -0.451 175.285 175.800 -0.106 0.000 1.122 234 F CA -0.192 57.859 58.000 0.085 0.000 1.090 234 F CB 1.080 40.202 39.000 0.203 0.000 1.150 234 F HN 0.465 nan 8.300 nan 0.000 0.472 235 F N 4.673 124.688 119.950 0.108 0.000 2.391 235 F HA 0.489 5.017 4.527 0.002 0.000 0.359 235 F C 0.084 176.009 175.800 0.208 0.000 1.122 235 F CA -0.547 57.428 58.000 -0.042 0.000 1.120 235 F CB 0.753 39.331 39.000 -0.704 0.000 1.142 235 F HN 0.199 nan 8.300 nan 0.000 0.483 236 I N 5.400 126.246 120.570 0.460 0.000 2.411 236 I HA 0.246 4.418 4.170 0.003 0.000 0.284 236 I C -1.143 175.249 176.117 0.458 0.000 1.012 236 I CA -0.801 60.700 61.300 0.336 0.000 1.119 236 I CB 1.732 39.806 38.000 0.123 0.000 1.261 236 I HN 0.331 nan 8.210 nan 0.000 0.448 237 L N 10.098 131.517 121.223 0.327 0.000 2.283 237 L HA 0.582 4.924 4.340 0.003 0.000 0.281 237 L C -2.435 174.471 176.870 0.060 0.000 1.033 237 L CA -1.867 53.065 54.840 0.153 0.000 0.848 237 L CB 0.537 42.438 42.059 -0.263 0.000 1.226 237 L HN 0.231 nan 8.230 nan 0.000 0.429 238 P HA 0.115 nan 4.420 nan 0.000 0.269 238 P C -0.795 176.518 177.300 0.021 0.000 1.209 238 P CA -0.207 62.937 63.100 0.073 0.000 0.776 238 P CB 0.472 32.235 31.700 0.106 0.000 0.876 239 D N 0.934 121.340 120.400 0.010 0.000 2.364 239 D HA 0.000 4.642 4.640 0.003 0.000 0.236 239 D C 0.526 176.819 176.300 -0.012 0.000 1.221 239 D CA 0.314 54.304 54.000 -0.015 0.000 0.891 239 D CB 0.164 40.958 40.800 -0.010 0.000 1.190 239 D HN 0.287 nan 8.370 nan 0.000 0.449 240 Q N -0.353 119.426 119.800 -0.034 0.000 2.300 240 Q HA 0.337 4.678 4.340 0.003 0.000 0.280 240 Q C 0.965 176.956 176.000 -0.015 0.000 1.033 240 Q CA 1.038 56.819 55.803 -0.037 0.000 0.903 240 Q CB 0.293 28.995 28.738 -0.061 0.000 1.195 240 Q HN 0.659 nan 8.270 nan 0.000 0.386 241 G N 3.350 112.147 108.800 -0.005 0.000 2.162 241 G HA2 -0.243 3.718 3.960 0.003 0.000 0.260 241 G HA3 -0.243 3.718 3.960 0.003 0.000 0.260 241 G C 0.353 175.268 174.900 0.025 0.000 0.976 241 G CA 0.436 45.541 45.100 0.008 0.000 0.655 241 G HN 0.580 nan 8.290 nan 0.000 0.533 242 Q N -1.128 118.693 119.800 0.035 0.000 2.194 242 Q HA 0.361 4.703 4.340 0.003 0.000 0.214 242 Q C 2.091 178.137 176.000 0.076 0.000 0.838 242 Q CA 0.494 56.331 55.803 0.056 0.000 0.972 242 Q CB 0.251 29.026 28.738 0.061 0.000 1.131 242 Q HN 0.606 nan 8.270 nan 0.000 0.498 243 M N 1.373 121.017 119.600 0.072 0.000 2.106 243 M HA -0.176 4.306 4.480 0.003 0.000 0.259 243 M C 0.791 177.141 176.300 0.084 0.000 1.068 243 M CA 1.851 57.205 55.300 0.089 0.000 1.100 243 M CB -0.106 32.543 32.600 0.082 0.000 1.351 243 M HN -0.053 nan 8.290 nan 0.000 0.404 244 D N -0.651 119.785 120.400 0.061 0.000 2.097 244 D HA -0.132 4.510 4.640 0.003 0.000 0.195 244 D C 1.926 178.259 176.300 0.056 0.000 0.989 244 D CA 2.109 56.138 54.000 0.048 0.000 0.827 244 D CB -0.696 40.124 40.800 0.033 0.000 0.966 244 D HN 0.405 nan 8.370 nan 0.000 0.456 245 T N 0.732 115.328 114.554 0.069 0.000 2.635 245 T HA -0.135 4.217 4.350 0.003 0.000 0.267 245 T C 2.253 177.009 174.700 0.094 0.000 1.040 245 T CA 1.173 63.326 62.100 0.088 0.000 1.156 245 T CB -0.516 68.422 68.868 0.117 0.000 0.863 245 T HN -0.027 nan 8.240 nan 0.000 0.430 246 V N 1.796 121.787 119.914 0.127 0.000 2.295 246 V HA -0.137 3.984 4.120 0.003 0.000 0.246 246 V C 2.556 178.718 176.094 0.113 0.000 1.049 246 V CA 1.226 63.621 62.300 0.158 0.000 1.024 246 V CB -0.641 31.306 31.823 0.207 0.000 0.648 246 V HN 0.447 nan 8.190 nan 0.000 0.447 247 I N 0.778 121.426 120.570 0.130 0.000 2.185 247 I HA -0.310 3.862 4.170 0.003 0.000 0.246 247 I C 2.607 178.759 176.117 0.060 0.000 1.088 247 I CA 2.223 63.607 61.300 0.141 0.000 1.347 247 I CB -1.375 36.688 38.000 0.104 0.000 1.041 247 I HN 0.366 nan 8.210 nan 0.000 0.415 248 A N 0.458 123.279 122.820 0.002 0.000 2.066 248 A HA 0.069 4.391 4.320 0.003 0.000 0.218 248 A C 2.482 179.965 177.584 -0.168 0.000 1.157 248 A CA 1.334 53.341 52.037 -0.050 0.000 0.670 248 A CB -0.458 18.528 19.000 -0.024 0.000 0.804 248 A HN 0.429 nan 8.150 nan 0.000 0.453 249 A N -0.357 122.289 122.820 -0.290 0.000 2.066 249 A HA 0.250 4.572 4.320 0.003 0.000 0.218 249 A C 0.989 178.176 177.584 -0.661 0.000 1.157 249 A CA 0.094 51.683 52.037 -0.746 0.000 0.670 249 A CB -0.437 17.892 19.000 -1.119 0.000 0.804 249 A HN 0.435 nan 8.150 nan 0.000 0.453 250 L N 1.981 122.992 121.223 -0.352 0.000 2.477 250 L HA 0.241 4.583 4.340 0.003 0.000 0.272 250 L C 0.427 176.872 176.870 -0.709 0.000 1.157 250 L CA 0.034 54.623 54.840 -0.418 0.000 0.889 250 L CB 0.136 42.248 42.059 0.089 0.000 1.158 250 L HN 0.494 nan 8.230 nan 0.000 0.473 251 S N 2.170 117.177 115.700 -1.155 0.000 2.643 251 S HA 0.351 4.823 4.470 0.003 0.000 0.270 251 S C 0.325 174.232 174.600 -1.155 0.000 1.166 251 S CA -1.041 56.510 58.200 -1.082 0.000 0.815 251 S CB 1.756 64.624 63.200 -0.553 0.000 1.139 251 S HN 0.623 nan 8.310 nan 0.000 0.472 252 R N 0.388 120.514 120.500 -0.625 0.000 2.096 252 R HA -0.104 4.238 4.340 0.003 0.000 0.235 252 R C 0.958 177.028 176.300 -0.383 0.000 1.127 252 R CA 2.044 57.938 56.100 -0.345 0.000 0.968 252 R CB -0.637 29.583 30.300 -0.134 0.000 0.861 252 R HN 0.718 nan 8.270 nan 0.000 0.440 253 D N -0.368 119.814 120.400 -0.363 0.000 2.104 253 D HA -0.140 4.502 4.640 0.003 0.000 0.194 253 D C 1.669 177.729 176.300 -0.401 0.000 0.994 253 D CA 1.905 55.715 54.000 -0.316 0.000 0.830 253 D CB -0.294 40.356 40.800 -0.251 0.000 0.959 253 D HN 0.266 nan 8.370 nan 0.000 0.452 254 T N 0.958 115.173 114.554 -0.566 0.000 2.732 254 T HA -0.094 4.258 4.350 0.003 0.000 0.261 254 T C 2.103 176.216 174.700 -0.978 0.000 1.040 254 T CA 0.346 61.967 62.100 -0.800 0.000 1.145 254 T CB -0.257 67.969 68.868 -1.070 0.000 0.866 254 T HN 0.052 nan 8.240 nan 0.000 0.427 255 I N 1.464 121.561 120.570 -0.789 0.000 2.361 255 I HA -0.164 4.008 4.170 0.003 0.000 0.251 255 I C 2.009 177.890 176.117 -0.393 0.000 1.133 255 I CA 1.392 62.402 61.300 -0.484 0.000 1.413 255 I CB -0.194 37.617 38.000 -0.315 0.000 1.073 255 I HN 0.149 nan 8.210 nan 0.000 0.424 256 D N -0.022 120.138 120.400 -0.399 0.000 2.117 256 D HA -0.238 4.403 4.640 0.003 0.000 0.197 256 D C 2.397 178.561 176.300 -0.228 0.000 0.987 256 D CA 1.275 55.082 54.000 -0.321 0.000 0.829 256 D CB -0.080 40.532 40.800 -0.314 0.000 0.961 256 D HN 0.223 nan 8.370 nan 0.000 0.460 257 R N -0.790 119.557 120.500 -0.254 0.000 2.070 257 R HA -0.131 4.210 4.340 0.003 0.000 0.233 257 R C 2.124 178.376 176.300 -0.081 0.000 1.137 257 R CA 1.478 57.468 56.100 -0.183 0.000 0.945 257 R CB -0.320 29.848 30.300 -0.220 0.000 0.845 257 R HN 0.293 nan 8.270 nan 0.000 0.430 258 W N -0.054 121.159 121.300 -0.144 0.000 2.335 258 W HA -0.017 4.644 4.660 0.002 0.000 0.311 258 W C 2.258 178.716 176.519 -0.102 0.000 1.213 258 W CA 1.353 58.624 57.345 -0.123 0.000 1.274 258 W CB -1.354 28.063 29.460 -0.073 0.000 1.148 258 W HN 0.338 nan 8.180 nan 0.000 0.498 259 G N 0.235 109.125 108.800 0.151 0.000 2.475 259 G HA2 -0.274 3.688 3.960 0.003 0.000 0.220 259 G HA3 -0.274 3.688 3.960 0.003 0.000 0.220 259 G C 1.573 176.520 174.900 0.079 0.000 1.125 259 G CA 1.031 46.246 45.100 0.192 0.000 0.755 259 G HN 0.269 nan 8.290 nan 0.000 0.565 260 K N -0.492 119.897 120.400 -0.018 0.000 2.418 260 K HA 0.267 4.589 4.320 0.003 0.000 0.195 260 K C 1.834 178.370 176.600 -0.106 0.000 1.035 260 K CA 0.144 56.401 56.287 -0.050 0.000 1.003 260 K CB 0.107 32.565 32.500 -0.070 0.000 0.793 260 K HN 0.307 nan 8.250 nan 0.000 0.494 261 L N 0.276 121.370 121.223 -0.215 0.000 2.638 261 L HA 0.178 4.519 4.340 0.003 0.000 0.232 261 L C 0.109 176.790 176.870 -0.314 0.000 1.099 261 L CA -0.397 54.178 54.840 -0.443 0.000 0.883 261 L CB 0.137 41.531 42.059 -1.109 0.000 1.136 261 L HN 0.111 nan 8.230 nan 0.000 0.492 262 M N 1.986 121.527 119.600 -0.098 0.000 2.327 262 M HA 0.079 4.560 4.480 0.003 0.000 0.353 262 M C 0.423 176.770 176.300 0.078 0.000 1.539 262 M CA 0.911 56.252 55.300 0.068 0.000 1.039 262 M CB -0.531 32.145 32.600 0.127 0.000 1.967 262 M HN 0.132 nan 8.290 nan 0.000 0.459 263 T N 2.321 116.958 114.554 0.138 0.000 2.900 263 T HA 0.705 5.056 4.350 0.003 0.000 0.295 263 T C -2.889 171.890 174.700 0.133 0.000 1.044 263 T CA -2.206 59.966 62.100 0.119 0.000 0.995 263 T CB 1.977 70.918 68.868 0.123 0.000 1.072 263 T HN 0.272 nan 8.240 nan 0.000 0.473 264 P HA 0.329 nan 4.420 nan 0.000 0.264 264 P C -0.523 176.815 177.300 0.063 0.000 1.193 264 P CA -0.152 62.986 63.100 0.062 0.000 0.763 264 P CB 0.320 32.039 31.700 0.032 0.000 0.810 265 R N 1.878 122.403 120.500 0.042 0.000 2.626 265 R HA 0.261 4.602 4.340 0.003 0.000 0.274 265 R C -0.507 175.759 176.300 -0.056 0.000 1.031 265 R CA -0.914 55.182 56.100 -0.007 0.000 0.898 265 R CB 1.789 32.073 30.300 -0.027 0.000 1.222 265 R HN 0.447 nan 8.270 nan 0.000 0.455 266 Q N 2.253 122.012 119.800 -0.069 0.000 2.286 266 Q HA 0.207 4.548 4.340 0.003 0.000 0.267 266 Q C -0.289 175.644 176.000 -0.111 0.000 1.028 266 Q CA 0.181 55.938 55.803 -0.077 0.000 0.901 266 Q CB 1.244 29.946 28.738 -0.060 0.000 1.183 266 Q HN 0.429 nan 8.270 nan 0.000 0.392 267 V N 0.708 120.559 119.914 -0.105 0.000 2.962 267 V HA 0.541 4.663 4.120 0.003 0.000 0.313 267 V C -0.660 175.391 176.094 -0.071 0.000 1.099 267 V CA -1.264 60.970 62.300 -0.110 0.000 0.971 267 V CB 2.395 34.147 31.823 -0.117 0.000 1.028 267 V HN 0.555 nan 8.190 nan 0.000 0.430 268 N N 3.062 121.747 118.700 -0.026 0.000 2.439 268 N HA 0.542 5.284 4.740 0.003 0.000 0.249 268 N C -1.047 174.502 175.510 0.064 0.000 1.003 268 N CA -0.094 52.961 53.050 0.008 0.000 0.942 268 N CB 1.658 40.217 38.487 0.120 0.000 1.115 268 N HN 0.803 nan 8.380 nan 0.000 0.505 269 L N 3.789 124.978 121.223 -0.056 0.000 2.305 269 L HA 0.449 4.791 4.340 0.003 0.000 0.284 269 L C -1.583 175.271 176.870 -0.028 0.000 1.013 269 L CA -0.635 54.231 54.840 0.044 0.000 0.819 269 L CB 0.494 42.544 42.059 -0.014 0.000 1.227 269 L HN 0.332 nan 8.230 nan 0.000 0.417 270 Y N 6.139 126.496 120.300 0.095 0.000 2.345 270 Y HA 0.638 5.190 4.550 0.003 0.000 0.331 270 Y C -0.250 175.683 175.900 0.055 0.000 0.959 270 Y CA -0.527 57.608 58.100 0.057 0.000 1.204 270 Y CB 1.284 39.774 38.460 0.049 0.000 1.135 270 Y HN 0.410 nan 8.280 nan 0.000 0.477 271 I N 5.871 126.424 120.570 -0.029 0.000 2.582 271 I HA 0.410 4.581 4.170 0.003 0.000 0.292 271 I C -2.644 173.443 176.117 -0.050 0.000 1.066 271 I CA -2.572 58.646 61.300 -0.136 0.000 1.053 271 I CB 2.777 40.477 38.000 -0.500 0.000 1.241 271 I HN 0.304 nan 8.210 nan 0.000 0.421 272 P HA 0.121 nan 4.420 nan 0.000 0.275 272 P C -1.126 176.356 177.300 0.304 0.000 1.228 272 P CA -0.535 62.734 63.100 0.281 0.000 0.786 272 P CB 0.635 32.578 31.700 0.405 0.000 0.927 273 K N 3.886 124.394 120.400 0.180 0.000 2.248 273 K HA 0.502 4.824 4.320 0.003 0.000 0.281 273 K C -1.055 175.700 176.600 0.258 0.000 1.054 273 K CA -0.400 55.960 56.287 0.121 0.000 0.903 273 K CB -0.108 32.415 32.500 0.039 0.000 1.077 273 K HN 0.491 nan 8.250 nan 0.000 0.474 274 F N -0.536 119.466 119.950 0.087 0.000 2.703 274 F HA 0.416 4.945 4.527 0.004 0.000 0.308 274 F C -1.465 174.387 175.800 0.086 0.000 1.126 274 F CA -1.024 57.018 58.000 0.069 0.000 0.959 274 F CB 1.186 40.217 39.000 0.052 0.000 1.297 274 F HN 0.172 nan 8.300 nan 0.000 0.441 275 S N 3.490 119.309 115.700 0.199 0.000 2.475 275 S HA 0.726 5.198 4.470 0.003 0.000 0.298 275 S C -0.823 173.956 174.600 0.298 0.000 1.119 275 S CA -0.681 57.616 58.200 0.162 0.000 1.085 275 S CB 1.447 64.729 63.200 0.136 0.000 1.028 275 S HN 0.822 nan 8.310 nan 0.000 0.489 276 M N 3.154 122.927 119.600 0.288 0.000 2.530 276 M HA 0.618 5.099 4.480 0.003 0.000 0.307 276 M C -1.026 175.365 176.300 0.151 0.000 1.161 276 M CA -0.331 55.116 55.300 0.245 0.000 0.903 276 M CB 1.843 34.631 32.600 0.314 0.000 1.711 276 M HN 0.760 nan 8.290 nan 0.000 0.451 277 S N 1.976 117.743 115.700 0.111 0.000 2.588 277 S HA 0.847 5.319 4.470 0.003 0.000 0.275 277 S C -1.663 172.973 174.600 0.061 0.000 1.130 277 S CA -0.648 57.598 58.200 0.076 0.000 0.855 277 S CB 2.372 65.610 63.200 0.063 0.000 1.116 277 S HN 0.814 nan 8.310 nan 0.000 0.472 278 D N -0.471 119.951 120.400 0.038 0.000 2.648 278 D HA 0.579 5.220 4.640 0.003 0.000 0.244 278 D C -1.489 174.835 176.300 0.039 0.000 1.244 278 D CA 0.035 54.067 54.000 0.053 0.000 0.772 278 D CB 2.300 43.145 40.800 0.076 0.000 1.379 278 D HN 0.610 nan 8.370 nan 0.000 0.428 279 T N 1.541 116.141 114.554 0.077 0.000 2.885 279 T HA 0.497 4.848 4.350 0.003 0.000 0.285 279 T C -1.358 173.481 174.700 0.232 0.000 1.019 279 T CA -0.368 61.792 62.100 0.099 0.000 1.010 279 T CB 0.822 69.723 68.868 0.054 0.000 1.022 279 T HN 0.294 nan 8.240 nan 0.000 0.466 280 Y N 2.147 122.534 120.300 0.145 0.000 2.346 280 Y HA 0.405 4.956 4.550 0.002 0.000 0.332 280 Y C -0.844 175.153 175.900 0.162 0.000 0.985 280 Y CA -1.616 56.581 58.100 0.162 0.000 1.112 280 Y CB 1.252 39.839 38.460 0.213 0.000 1.170 280 Y HN 0.517 nan 8.280 nan 0.000 0.447 281 D N 6.054 126.225 120.400 -0.382 0.000 2.342 281 D HA 0.074 4.715 4.640 0.003 0.000 0.260 281 D C 0.835 176.727 176.300 -0.680 0.000 1.278 281 D CA 0.483 54.273 54.000 -0.349 0.000 0.910 281 D CB 0.712 41.406 40.800 -0.176 0.000 1.079 281 D HN 0.859 nan 8.370 nan 0.000 0.496 282 L N 3.395 124.398 121.223 -0.368 0.000 2.362 282 L HA -0.113 4.228 4.340 0.003 0.000 0.219 282 L C 2.117 178.924 176.870 -0.104 0.000 1.134 282 L CA 0.769 55.477 54.840 -0.220 0.000 0.807 282 L CB -0.151 41.924 42.059 0.025 0.000 0.927 282 L HN 0.323 nan 8.230 nan 0.000 0.447 283 K N 0.400 120.747 120.400 -0.088 0.000 2.442 283 K HA -0.180 4.142 4.320 0.003 0.000 0.198 283 K C 1.352 177.937 176.600 -0.024 0.000 1.042 283 K CA 1.394 57.664 56.287 -0.028 0.000 0.958 283 K CB -0.147 32.346 32.500 -0.011 0.000 0.766 283 K HN 0.540 nan 8.250 nan 0.000 0.474 284 D N -0.694 119.671 120.400 -0.059 0.000 2.333 284 D HA -0.103 4.538 4.640 0.003 0.000 0.208 284 D C 1.528 177.883 176.300 0.091 0.000 0.984 284 D CA 0.312 54.322 54.000 0.015 0.000 0.873 284 D CB 0.237 41.051 40.800 0.024 0.000 0.935 284 D HN 0.067 nan 8.370 nan 0.000 0.521 285 V N -2.115 117.877 119.914 0.130 0.000 3.307 285 V HA 0.295 4.417 4.120 0.003 0.000 0.253 285 V C 0.654 176.831 176.094 0.138 0.000 1.149 285 V CA -0.051 62.371 62.300 0.203 0.000 1.112 285 V CB -0.146 31.902 31.823 0.375 0.000 0.777 285 V HN 0.135 nan 8.190 nan 0.000 0.464 286 L N 2.008 123.283 121.223 0.087 0.000 2.599 286 L HA 0.551 4.892 4.340 0.003 0.000 0.241 286 L C -0.191 176.698 176.870 0.033 0.000 1.207 286 L CA -0.111 54.763 54.840 0.057 0.000 0.987 286 L CB 0.358 42.447 42.059 0.051 0.000 1.318 286 L HN 0.334 nan 8.230 nan 0.000 0.458 287 E N 1.973 122.192 120.200 0.032 0.000 2.249 287 E HA 0.278 4.630 4.350 0.003 0.000 0.280 287 E C -0.562 176.041 176.600 0.006 0.000 1.016 287 E CA -0.513 55.898 56.400 0.019 0.000 0.830 287 E CB 0.765 30.480 29.700 0.024 0.000 1.081 287 E HN 0.299 nan 8.360 nan 0.000 0.395 288 D N 1.644 122.042 120.400 -0.004 0.000 2.716 288 D HA -0.185 4.456 4.640 0.003 0.000 0.239 288 D C -0.637 175.646 176.300 -0.028 0.000 1.125 288 D CA 0.496 54.487 54.000 -0.015 0.000 0.681 288 D CB -1.243 39.550 40.800 -0.011 0.000 1.070 288 D HN 0.206 nan 8.370 nan 0.000 0.432 289 L N 0.572 121.773 121.223 -0.036 0.000 2.426 289 L HA 0.287 4.628 4.340 0.003 0.000 0.271 289 L C 0.385 177.202 176.870 -0.090 0.000 1.169 289 L CA -0.159 54.641 54.840 -0.066 0.000 0.836 289 L CB 0.741 42.756 42.059 -0.072 0.000 1.112 289 L HN 0.020 nan 8.230 nan 0.000 0.465 290 N N 4.867 123.500 118.700 -0.112 0.000 2.469 290 N HA 0.075 4.817 4.740 0.003 0.000 0.239 290 N C 0.994 176.393 175.510 -0.185 0.000 1.053 290 N CA 0.001 52.977 53.050 -0.123 0.000 0.937 290 N CB 0.172 38.597 38.487 -0.103 0.000 1.163 290 N HN 0.865 nan 8.380 nan 0.000 0.509 291 I N 2.980 123.431 120.570 -0.199 0.000 2.423 291 I HA -0.265 3.906 4.170 0.003 0.000 0.254 291 I C 1.401 177.359 176.117 -0.264 0.000 1.151 291 I CA 1.206 62.327 61.300 -0.298 0.000 1.421 291 I CB 0.229 38.071 38.000 -0.264 0.000 1.079 291 I HN 0.508 nan 8.210 nan 0.000 0.431 292 K N 0.330 120.625 120.400 -0.176 0.000 2.209 292 K HA -0.182 4.140 4.320 0.003 0.000 0.204 292 K C 1.496 178.002 176.600 -0.156 0.000 1.048 292 K CA 1.273 57.477 56.287 -0.139 0.000 0.940 292 K CB -0.130 32.313 32.500 -0.095 0.000 0.729 292 K HN 0.370 nan 8.250 nan 0.000 0.451 293 D N 0.900 121.187 120.400 -0.189 0.000 2.178 293 D HA -0.117 4.525 4.640 0.003 0.000 0.201 293 D C 1.723 177.846 176.300 -0.295 0.000 0.980 293 D CA 1.015 54.890 54.000 -0.207 0.000 0.842 293 D CB 0.122 40.795 40.800 -0.211 0.000 0.948 293 D HN 0.208 nan 8.370 nan 0.000 0.472 294 L N -0.334 120.652 121.223 -0.395 0.000 2.354 294 L HA 0.143 4.484 4.340 0.003 0.000 0.212 294 L C 0.937 177.671 176.870 -0.227 0.000 1.091 294 L CA 0.142 54.666 54.840 -0.526 0.000 0.828 294 L CB 0.071 41.688 42.059 -0.736 0.000 0.973 294 L HN -0.117 nan 8.230 nan 0.000 0.461 295 L N 0.068 121.185 121.223 -0.177 0.000 2.334 295 L HA 0.235 4.576 4.340 0.003 0.000 0.277 295 L C 0.516 177.362 176.870 -0.039 0.000 1.075 295 L CA -0.150 54.647 54.840 -0.072 0.000 0.804 295 L CB 1.509 43.523 42.059 -0.074 0.000 1.174 295 L HN -0.125 nan 8.230 nan 0.000 0.438 296 T N 2.663 117.217 114.554 -0.000 0.000 2.832 296 T HA 0.349 4.700 4.350 0.003 0.000 0.296 296 T C -0.298 174.400 174.700 -0.004 0.000 0.968 296 T CA -0.211 61.891 62.100 0.003 0.000 1.107 296 T CB -0.099 68.781 68.868 0.020 0.000 0.916 296 T HN 0.641 nan 8.240 nan 0.000 0.517 311 T N -0.624 113.927 114.554 -0.006 0.000 2.910 311 T HA 0.791 5.143 4.350 0.003 0.000 0.287 311 T C -1.181 173.547 174.700 0.048 0.000 1.050 311 T CA -0.592 61.504 62.100 -0.008 0.000 1.011 311 T CB 2.834 71.672 68.868 -0.051 0.000 1.195 311 T HN 0.105 nan 8.240 nan 0.000 0.540 312 L N 0.409 121.660 121.223 0.048 0.000 2.505 312 L HA 0.646 4.987 4.340 0.003 0.000 0.266 312 L C -1.146 175.782 176.870 0.097 0.000 0.954 312 L CA -0.059 54.863 54.840 0.138 0.000 0.852 312 L CB 2.426 44.547 42.059 0.103 0.000 1.282 312 L HN 0.954 nan 8.230 nan 0.000 0.403 313 T N 6.202 120.834 114.554 0.129 0.000 2.847 313 T HA 0.633 4.985 4.350 0.003 0.000 0.291 313 T C -0.607 174.203 174.700 0.184 0.000 0.998 313 T CA -0.249 61.915 62.100 0.106 0.000 0.967 313 T CB 0.900 69.779 68.868 0.019 0.000 0.954 313 T HN 0.498 nan 8.240 nan 0.000 0.441 314 M N 4.210 123.917 119.600 0.177 0.000 2.093 314 M HA 0.595 5.077 4.480 0.003 0.000 0.297 314 M C -0.577 175.820 176.300 0.162 0.000 0.938 314 M CA -1.057 54.358 55.300 0.191 0.000 0.920 314 M CB 1.829 34.535 32.600 0.178 0.000 1.517 314 M HN 0.405 nan 8.290 nan 0.000 0.427 315 V N -0.462 119.577 119.914 0.208 0.000 2.735 315 V HA 0.647 4.768 4.120 0.003 0.000 0.310 315 V C -1.344 174.880 176.094 0.216 0.000 1.061 315 V CA -0.684 61.724 62.300 0.179 0.000 0.913 315 V CB 1.823 33.751 31.823 0.176 0.000 1.005 315 V HN 0.911 nan 8.190 nan 0.000 0.428 316 H N 2.569 121.721 119.070 0.137 0.000 2.541 316 H HA 0.658 5.216 4.556 0.002 0.000 0.316 316 H C -0.500 174.915 175.328 0.144 0.000 1.043 316 H CA -0.278 55.874 56.048 0.173 0.000 1.232 316 H CB 1.488 31.410 29.762 0.266 0.000 1.406 316 H HN 0.898 nan 8.280 nan 0.000 0.469 317 K N 4.206 124.412 120.400 -0.323 0.000 2.339 317 K HA 0.679 5.001 4.320 0.003 0.000 0.264 317 K C -1.411 174.963 176.600 -0.377 0.000 0.986 317 K CA -0.774 55.336 56.287 -0.296 0.000 0.866 317 K CB 1.034 33.426 32.500 -0.180 0.000 1.103 317 K HN 0.695 nan 8.250 nan 0.000 0.441 318 A N 4.577 127.213 122.820 -0.307 0.000 2.324 318 A HA 0.717 5.039 4.320 0.003 0.000 0.330 318 A C -1.059 176.517 177.584 -0.013 0.000 1.165 318 A CA -0.819 51.139 52.037 -0.133 0.000 0.813 318 A CB 0.975 19.965 19.000 -0.016 0.000 1.197 318 A HN 0.830 nan 8.150 nan 0.000 0.484 319 M N 3.045 122.664 119.600 0.032 0.000 2.213 319 M HA 0.557 5.039 4.480 0.003 0.000 0.286 319 M C -2.285 173.991 176.300 -0.040 0.000 1.008 319 M CA -0.744 54.608 55.300 0.086 0.000 0.937 319 M CB 1.500 34.232 32.600 0.221 0.000 1.600 319 M HN 0.635 nan 8.290 nan 0.000 0.450 320 L N 4.641 125.840 121.223 -0.039 0.000 2.305 320 L HA 0.485 4.827 4.340 0.003 0.000 0.284 320 L C -0.834 175.959 176.870 -0.129 0.000 1.013 320 L CA 0.162 54.907 54.840 -0.158 0.000 0.819 320 L CB 1.825 43.854 42.059 -0.050 0.000 1.227 320 L HN 0.810 nan 8.230 nan 0.000 0.417 321 Q N 5.041 124.708 119.800 -0.222 0.000 2.349 321 Q HA 0.319 4.661 4.340 0.003 0.000 0.254 321 Q C -1.543 174.336 176.000 -0.202 0.000 0.980 321 Q CA -0.509 55.221 55.803 -0.121 0.000 0.924 321 Q CB 0.937 29.718 28.738 0.072 0.000 1.209 321 Q HN 0.611 nan 8.270 nan 0.000 0.445 322 L N 6.143 127.160 121.223 -0.343 0.000 2.277 322 L HA 0.417 4.759 4.340 0.003 0.000 0.284 322 L C -0.895 175.912 176.870 -0.106 0.000 1.028 322 L CA 0.187 54.877 54.840 -0.250 0.000 0.835 322 L CB 0.587 42.268 42.059 -0.631 0.000 1.215 322 L HN 0.893 nan 8.230 nan 0.000 0.425 323 D N 1.871 122.325 120.400 0.090 0.000 2.958 323 D HA 0.181 4.823 4.640 0.003 0.000 0.306 323 D C 0.378 176.868 176.300 0.317 0.000 1.226 323 D CA -0.373 53.699 54.000 0.121 0.000 1.032 323 D CB 0.620 41.462 40.800 0.070 0.000 1.400 323 D HN 0.184 nan 8.370 nan 0.000 0.587 324 E N -0.795 119.562 120.200 0.262 0.000 2.274 324 E HA 0.249 4.601 4.350 0.003 0.000 0.194 324 E C 1.234 178.174 176.600 0.566 0.000 0.996 324 E CA 1.095 57.753 56.400 0.430 0.000 0.840 324 E CB -0.422 29.442 29.700 0.274 0.000 0.772 324 E HN 0.703 nan 8.360 nan 0.000 0.491 325 G N 1.722 110.720 108.800 0.331 0.000 2.221 325 G HA2 -0.299 3.663 3.960 0.003 0.000 0.265 325 G HA3 -0.299 3.663 3.960 0.003 0.000 0.265 325 G C -0.557 174.451 174.900 0.179 0.000 1.041 325 G CA 0.305 45.507 45.100 0.170 0.000 0.807 325 G HN 0.313 nan 8.290 nan 0.000 0.502 326 N N -0.492 118.302 118.700 0.156 0.000 2.498 326 N HA 0.533 5.275 4.740 0.003 0.000 0.287 326 N C 1.190 176.739 175.510 0.065 0.000 1.097 326 N CA -0.253 52.864 53.050 0.112 0.000 0.973 326 N CB 1.753 40.301 38.487 0.102 0.000 1.153 326 N HN 0.088 nan 8.380 nan 0.000 0.472 327 V N 0.303 120.248 119.914 0.051 0.000 2.302 327 V HA 0.001 4.123 4.120 0.003 0.000 0.243 327 V C 1.142 177.252 176.094 0.026 0.000 1.036 327 V CA 1.213 63.531 62.300 0.030 0.000 1.020 327 V CB -0.654 31.184 31.823 0.025 0.000 0.657 327 V HN 0.524 nan 8.190 nan 0.000 0.453 340 R N 0.883 121.376 120.500 -0.012 0.000 2.702 340 R HA 0.193 4.535 4.340 0.003 0.000 0.314 340 R C -0.069 176.222 176.300 -0.014 0.000 1.152 340 R CA -0.171 55.922 56.100 -0.012 0.000 1.097 340 R CB 0.366 30.660 30.300 -0.009 0.000 1.343 340 R HN 0.515 nan 8.270 nan 0.000 0.575 341 S N -0.080 115.609 115.700 -0.018 0.000 2.451 341 S HA 0.293 4.765 4.470 0.003 0.000 0.301 341 S C -0.038 174.545 174.600 -0.028 0.000 1.116 341 S CA -1.020 57.167 58.200 -0.022 0.000 1.093 341 S CB 2.107 65.293 63.200 -0.023 0.000 1.017 341 S HN 0.035 nan 8.310 nan 0.000 0.482 342 E N 3.858 124.040 120.200 -0.029 0.000 2.299 342 E HA 0.234 4.585 4.350 0.003 0.000 0.272 342 E C -1.953 174.619 176.600 -0.047 0.000 1.043 342 E CA -1.430 54.950 56.400 -0.033 0.000 0.895 342 E CB 0.382 30.064 29.700 -0.029 0.000 1.011 342 E HN 0.565 nan 8.360 nan 0.000 0.432 343 P HA 0.125 nan 4.420 nan 0.000 0.275 343 P C -0.460 176.795 177.300 -0.074 0.000 1.228 343 P CA -0.529 62.533 63.100 -0.064 0.000 0.786 343 P CB 0.535 32.207 31.700 -0.048 0.000 0.927 344 L N -0.100 121.051 121.223 -0.120 0.000 2.334 344 L HA 0.574 4.916 4.340 0.003 0.000 0.277 344 L C -0.288 176.526 176.870 -0.092 0.000 1.075 344 L CA -0.212 54.547 54.840 -0.135 0.000 0.804 344 L CB 0.393 42.307 42.059 -0.243 0.000 1.174 344 L HN 0.098 nan 8.230 nan 0.000 0.438 345 D N 4.113 124.482 120.400 -0.051 0.000 2.249 345 D HA 0.410 5.051 4.640 0.003 0.000 0.246 345 D C -0.621 175.664 176.300 -0.025 0.000 1.114 345 D CA 0.328 54.337 54.000 0.014 0.000 0.854 345 D CB 2.520 43.319 40.800 -0.001 0.000 1.132 345 D HN 0.700 nan 8.370 nan 0.000 0.461 346 I N 1.388 121.978 120.570 0.035 0.000 2.447 346 I HA 0.217 4.389 4.170 0.003 0.000 0.287 346 I C -1.063 175.051 176.117 -0.005 0.000 1.023 346 I CA -0.704 60.573 61.300 -0.038 0.000 1.083 346 I CB 1.010 39.009 38.000 -0.002 0.000 1.245 346 I HN -0.004 nan 8.210 nan 0.000 0.434 347 K N 7.266 127.568 120.400 -0.163 0.000 2.274 347 K HA 0.371 4.693 4.320 0.003 0.000 0.262 347 K C -1.195 175.236 176.600 -0.280 0.000 0.961 347 K CA -0.536 55.692 56.287 -0.099 0.000 0.833 347 K CB 1.719 34.112 32.500 -0.179 0.000 1.102 347 K HN 0.428 nan 8.250 nan 0.000 0.436 348 F N 3.511 123.437 119.950 -0.040 0.000 2.640 348 F HA 0.071 4.600 4.527 0.003 0.000 0.354 348 F C 1.085 176.944 175.800 0.099 0.000 1.213 348 F CA -0.542 57.401 58.000 -0.095 0.000 1.314 348 F CB -0.253 38.443 39.000 -0.507 0.000 1.679 348 F HN 0.498 nan 8.300 nan 0.000 0.622 349 N N 1.071 119.784 118.700 0.021 0.000 2.234 349 N HA 0.083 4.825 4.740 0.003 0.000 0.227 349 N C -0.440 174.601 175.510 -0.782 0.000 1.151 349 N CA -0.309 52.650 53.050 -0.151 0.000 0.865 349 N CB 0.210 38.696 38.487 -0.003 0.000 1.066 349 N HN 0.507 nan 8.380 nan 0.000 0.515 350 K N -1.692 118.305 120.400 -0.672 0.000 2.522 350 K HA 0.623 4.944 4.320 0.003 0.000 0.275 350 K C -3.339 173.283 176.600 0.037 0.000 1.006 350 K CA -1.940 54.005 56.287 -0.571 0.000 0.890 350 K CB 0.914 33.298 32.500 -0.194 0.000 1.475 350 K HN -0.306 nan 8.250 nan 0.000 0.441 351 P HA -0.003 nan 4.420 nan 0.000 0.264 351 P C -1.198 176.331 177.300 0.382 0.000 1.183 351 P CA 0.216 63.510 63.100 0.324 0.000 0.763 351 P CB 0.004 31.813 31.700 0.182 0.000 0.807 352 F N 0.721 120.853 119.950 0.302 0.000 2.692 352 F HA 0.728 5.257 4.527 0.003 0.000 0.320 352 F C -1.108 174.852 175.800 0.266 0.000 1.123 352 F CA -1.564 56.628 58.000 0.320 0.000 0.961 352 F CB 0.895 40.215 39.000 0.533 0.000 1.383 352 F HN -0.007 nan 8.300 nan 0.000 0.483 353 I N 2.679 123.532 120.570 0.471 0.000 2.412 353 I HA 0.408 4.579 4.170 0.003 0.000 0.296 353 I C -1.055 175.261 176.117 0.333 0.000 0.987 353 I CA -0.802 60.682 61.300 0.307 0.000 1.180 353 I CB 1.859 40.026 38.000 0.279 0.000 1.340 353 I HN 0.536 nan 8.210 nan 0.000 0.455 354 L N 7.191 128.507 121.223 0.154 0.000 2.343 354 L HA 0.503 4.845 4.340 0.003 0.000 0.278 354 L C -1.667 175.158 176.870 -0.075 0.000 0.996 354 L CA -0.827 54.022 54.840 0.016 0.000 0.831 354 L CB 1.482 43.581 42.059 0.066 0.000 1.232 354 L HN 0.414 nan 8.230 nan 0.000 0.413 355 L N 6.033 127.228 121.223 -0.047 0.000 2.319 355 L HA 0.517 4.858 4.340 0.003 0.000 0.281 355 L C -0.359 176.466 176.870 -0.075 0.000 1.005 355 L CA -0.163 54.594 54.840 -0.139 0.000 0.828 355 L CB 1.670 43.757 42.059 0.046 0.000 1.227 355 L HN 0.444 nan 8.230 nan 0.000 0.415 356 L N 4.077 125.161 121.223 -0.231 0.000 2.282 356 L HA 0.586 4.927 4.340 0.003 0.000 0.288 356 L C -0.771 175.975 176.870 -0.206 0.000 1.033 356 L CA -0.323 54.491 54.840 -0.044 0.000 0.807 356 L CB 1.036 43.121 42.059 0.043 0.000 1.209 356 L HN 0.327 nan 8.230 nan 0.000 0.423 357 F N 0.217 120.290 119.950 0.205 0.000 2.593 357 F HA 0.313 4.842 4.527 0.003 0.000 0.320 357 F C -0.001 175.927 175.800 0.213 0.000 1.060 357 F CA -0.866 57.254 58.000 0.199 0.000 0.940 357 F CB 1.854 41.011 39.000 0.262 0.000 1.268 357 F HN 0.360 nan 8.300 nan 0.000 0.475 358 D N 1.429 122.086 120.400 0.428 0.000 2.313 358 D HA 0.204 4.846 4.640 0.003 0.000 0.239 358 D C 0.545 177.094 176.300 0.415 0.000 1.142 358 D CA -0.140 54.065 54.000 0.341 0.000 0.847 358 D CB 1.123 42.069 40.800 0.244 0.000 1.082 358 D HN 0.419 nan 8.370 nan 0.000 0.480 359 K N 3.022 123.655 120.400 0.388 0.000 2.283 359 K HA -0.109 4.213 4.320 0.003 0.000 0.202 359 K C 1.448 178.292 176.600 0.407 0.000 1.048 359 K CA 0.590 57.134 56.287 0.430 0.000 0.948 359 K CB 0.056 32.751 32.500 0.326 0.000 0.742 359 K HN 0.547 nan 8.250 nan 0.000 0.458 360 F N 1.354 121.386 119.950 0.137 0.000 2.123 360 F HA -0.175 4.354 4.527 0.003 0.000 0.289 360 F C 2.512 178.293 175.800 -0.031 0.000 1.099 360 F CA 1.399 59.426 58.000 0.044 0.000 1.234 360 F CB 0.010 39.028 39.000 0.030 0.000 1.034 360 F HN -0.026 nan 8.300 nan 0.000 0.479 361 T N -4.258 110.208 114.554 -0.145 0.000 3.081 361 T HA -0.106 4.245 4.350 0.003 0.000 0.255 361 T C 0.357 175.024 174.700 -0.055 0.000 1.113 361 T CA 0.400 62.332 62.100 -0.280 0.000 1.082 361 T CB -0.404 68.372 68.868 -0.154 0.000 0.939 361 T HN 0.549 nan 8.240 nan 0.000 0.506 362 W N 1.358 122.674 121.300 0.027 0.000 3.456 362 W HA -0.198 4.464 4.660 0.003 0.000 0.314 362 W C -0.192 176.423 176.519 0.159 0.000 1.192 362 W CA -0.366 57.020 57.345 0.067 0.000 0.654 362 W CB -2.721 26.731 29.460 -0.015 0.000 2.251 362 W HN 0.305 nan 8.180 nan 0.000 1.360 363 S N 0.289 116.202 115.700 0.355 0.000 2.576 363 S HA 0.301 4.772 4.470 0.003 0.000 0.276 363 S C 0.661 175.456 174.600 0.325 0.000 1.339 363 S CA -0.035 58.329 58.200 0.274 0.000 1.039 363 S CB 1.730 65.031 63.200 0.168 0.000 0.902 363 S HN 0.164 nan 8.310 nan 0.000 0.516 364 S N 2.790 118.586 115.700 0.160 0.000 2.399 364 S HA 0.286 4.758 4.470 0.003 0.000 0.301 364 S C 0.993 175.517 174.600 -0.127 0.000 1.093 364 S CA -0.757 57.351 58.200 -0.154 0.000 1.077 364 S CB -0.429 62.612 63.200 -0.264 0.000 0.980 364 S HN 0.629 nan 8.310 nan 0.000 0.494 365 L N 3.919 125.055 121.223 -0.145 0.000 2.131 365 L HA 0.255 4.597 4.340 0.003 0.000 0.206 365 L C 0.476 177.282 176.870 -0.107 0.000 1.087 365 L CA 0.560 55.354 54.840 -0.077 0.000 0.767 365 L CB -0.077 41.957 42.059 -0.041 0.000 0.917 365 L HN 0.514 nan 8.230 nan 0.000 0.441 366 M N -0.293 119.191 119.600 -0.194 0.000 2.414 366 M HA 0.385 4.866 4.480 0.003 0.000 0.287 366 M C -1.433 174.700 176.300 -0.279 0.000 1.181 366 M CA -0.103 55.100 55.300 -0.162 0.000 0.933 366 M CB 2.538 35.077 32.600 -0.102 0.000 1.732 366 M HN -0.086 nan 8.290 nan 0.000 0.486 367 M N 1.530 120.983 119.600 -0.246 0.000 2.326 367 M HA 0.612 5.094 4.480 0.003 0.000 0.306 367 M C -0.464 175.763 176.300 -0.122 0.000 1.054 367 M CA -0.624 54.456 55.300 -0.366 0.000 0.922 367 M CB 2.539 34.740 32.600 -0.665 0.000 1.632 367 M HN 0.667 nan 8.290 nan 0.000 0.436 368 S N 1.964 117.621 115.700 -0.071 0.000 2.541 368 S HA 0.406 4.877 4.470 0.003 0.000 0.280 368 S C -1.545 173.169 174.600 0.190 0.000 1.112 368 S CA -0.611 57.657 58.200 0.114 0.000 0.925 368 S CB 2.258 65.499 63.200 0.068 0.000 1.067 368 S HN 0.781 nan 8.310 nan 0.000 0.479 369 Q N 3.499 123.410 119.800 0.185 0.000 2.347 369 Q HA 0.525 4.866 4.340 0.003 0.000 0.262 369 Q C -1.434 174.495 176.000 -0.118 0.000 0.980 369 Q CA -0.638 55.204 55.803 0.064 0.000 0.867 369 Q CB 1.204 29.972 28.738 0.050 0.000 1.242 369 Q HN 0.605 nan 8.270 nan 0.000 0.453 370 V N 5.446 125.148 119.914 -0.353 0.000 2.334 370 V HA 0.123 4.245 4.120 0.003 0.000 0.267 370 V C 0.649 176.517 176.094 -0.377 0.000 1.040 370 V CA -0.206 61.743 62.300 -0.585 0.000 0.866 370 V CB 1.093 32.158 31.823 -1.262 0.000 1.019 370 V HN 0.746 nan 8.190 nan 0.000 0.468 371 V N 3.312 123.099 119.914 -0.213 0.000 3.085 371 V HA 0.252 4.374 4.120 0.003 0.000 0.245 371 V C 0.609 176.685 176.094 -0.030 0.000 1.114 371 V CA 0.783 63.064 62.300 -0.033 0.000 1.108 371 V CB 0.245 32.056 31.823 -0.019 0.000 0.798 371 V HN 0.898 nan 8.190 nan 0.000 0.471 372 N N 0.072 118.613 118.700 -0.267 0.000 2.699 372 N HA 0.249 4.991 4.740 0.003 0.000 0.271 372 N C -2.667 172.547 175.510 -0.494 0.000 1.216 372 N CA -1.018 51.812 53.050 -0.365 0.000 0.844 372 N CB 2.008 40.405 38.487 -0.150 0.000 1.462 372 N HN -0.052 nan 8.380 nan 0.000 0.555 373 P HA 0.229 nan 4.420 nan 0.000 0.255 373 P C 0.279 177.427 177.300 -0.254 0.000 1.248 373 P CA 0.086 62.840 63.100 -0.576 0.000 0.807 373 P CB 0.206 31.484 31.700 -0.702 0.000 1.150 374 A N 0.000 122.684 122.820 -0.227 0.000 2.254 374 A HA 0.000 4.322 4.320 0.003 0.000 0.244 374 A CA 0.000 51.982 52.037 -0.091 0.000 0.836 374 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 374 A HN 0.000 nan 8.150 nan 0.000 0.486