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 1c3x_1_A DATA FIRST_RESID 9 DATA SEQUENCE PPLDDPATDP FLVARAAADH IAQATGVEGH DMALVLGSGW GGAAELLGEV DATA SEQUENCE VAEVPTHEIP GFSXXXXXXX XSVTRSIRVE RADGSVRHAL VLGSRTHLYE DATA SEQUENCE GKGVRAVVHG VRTAAATGAE TLILTNGCGG LNQEWGAGTP VLLSDHINLT DATA SEQUENCE ARSPLEGPTF VDLTDVYSPR LRELAHRVDP TLPEGVYAQF PGPHYETPAE DATA SEQUENCE VRMAGILGAD LVGMSTTLEA IAARHCGLEV LGVSLVTNLA AGISPTPLSH DATA SEQUENCE AEVIEAGQAA GPRISALLAD IAKR 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.260 177.300 -0.067 0.000 1.155 9 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 9 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 10 P HA 0.190 nan 4.420 nan 0.000 0.276 10 P C 0.782 178.015 177.300 -0.111 0.000 1.243 10 P CA -0.369 62.681 63.100 -0.084 0.000 0.768 10 P CB 1.236 32.901 31.700 -0.058 0.000 0.856 11 L N 1.603 122.727 121.223 -0.166 0.000 2.129 11 L HA -0.202 4.149 4.340 0.019 0.000 0.212 11 L C 1.573 178.358 176.870 -0.141 0.000 1.087 11 L CA 1.498 56.218 54.840 -0.200 0.000 0.757 11 L CB -0.448 41.433 42.059 -0.296 0.000 0.896 11 L HN 0.363 nan 8.230 nan 0.000 0.434 12 D N -0.385 119.950 120.400 -0.109 0.000 2.263 12 D HA -0.133 4.518 4.640 0.019 0.000 0.208 12 D C 0.809 177.071 176.300 -0.063 0.000 0.971 12 D CA 0.827 54.780 54.000 -0.078 0.000 0.867 12 D CB -0.176 40.590 40.800 -0.057 0.000 0.929 12 D HN 0.286 nan 8.370 nan 0.000 0.492 13 D N -0.353 120.009 120.400 -0.063 0.000 2.295 13 D HA 0.059 4.710 4.640 0.019 0.000 0.248 13 D C -1.761 174.510 176.300 -0.048 0.000 1.154 13 D CA -2.004 51.967 54.000 -0.048 0.000 0.857 13 D CB 2.119 42.895 40.800 -0.041 0.000 1.117 13 D HN -0.133 nan 8.370 nan 0.000 0.468 14 P HA -0.138 nan 4.420 nan 0.000 0.218 14 P C 0.847 178.130 177.300 -0.028 0.000 1.146 14 P CA 1.052 64.132 63.100 -0.034 0.000 0.813 14 P CB 0.306 31.991 31.700 -0.025 0.000 0.778 15 A N -1.189 121.616 122.820 -0.026 0.000 1.898 15 A HA -0.055 4.276 4.320 0.019 0.000 0.216 15 A C 1.198 178.770 177.584 -0.020 0.000 1.181 15 A CA 1.189 53.215 52.037 -0.019 0.000 0.620 15 A CB -1.682 17.308 19.000 -0.017 0.000 0.819 15 A HN 0.155 nan 8.150 nan 0.000 0.442 16 T N 1.740 116.274 114.554 -0.032 0.000 2.946 16 T HA 0.173 4.534 4.350 0.019 0.000 0.312 16 T C -0.151 174.531 174.700 -0.030 0.000 1.066 16 T CA 0.220 62.297 62.100 -0.039 0.000 1.138 16 T CB 0.461 69.290 68.868 -0.065 0.000 1.014 16 T HN 0.382 nan 8.240 nan 0.000 0.544 17 D N 3.835 124.230 120.400 -0.008 0.000 2.347 17 D HA 0.148 4.799 4.640 0.019 0.000 0.235 17 D C -1.043 175.252 176.300 -0.008 0.000 1.149 17 D CA -2.561 51.463 54.000 0.040 0.000 0.850 17 D CB 1.403 42.258 40.800 0.092 0.000 1.061 17 D HN 0.156 nan 8.370 nan 0.000 0.487 18 P HA -0.188 nan 4.420 nan 0.000 0.217 18 P C 1.364 178.485 177.300 -0.299 0.000 1.148 18 P CA 0.964 63.896 63.100 -0.279 0.000 0.828 18 P CB -0.010 31.444 31.700 -0.410 0.000 0.783 19 F N -0.347 119.592 119.950 -0.018 0.000 2.293 19 F HA -0.076 4.463 4.527 0.020 0.000 0.300 19 F C 2.558 178.360 175.800 0.003 0.000 1.086 19 F CA 0.696 58.699 58.000 0.005 0.000 1.375 19 F CB -0.983 38.023 39.000 0.010 0.000 1.045 19 F HN -0.132 nan 8.300 nan 0.000 0.516 20 L N -0.134 121.171 121.223 0.137 0.000 2.240 20 L HA -0.059 4.292 4.340 0.019 0.000 0.211 20 L C 2.016 178.908 176.870 0.037 0.000 1.106 20 L CA 1.176 56.062 54.840 0.078 0.000 0.793 20 L CB -0.506 41.584 42.059 0.052 0.000 0.927 20 L HN 0.023 nan 8.230 nan 0.000 0.446 21 V N 0.151 120.055 119.914 -0.016 0.000 2.407 21 V HA -0.113 4.018 4.120 0.019 0.000 0.245 21 V C 2.936 179.069 176.094 0.065 0.000 1.041 21 V CA 1.223 63.493 62.300 -0.049 0.000 1.040 21 V CB -1.111 30.574 31.823 -0.230 0.000 0.671 21 V HN 0.473 nan 8.190 nan 0.000 0.455 22 A N 0.290 123.165 122.820 0.092 0.000 1.883 22 A HA -0.241 4.091 4.320 0.019 0.000 0.217 22 A C 2.416 180.071 177.584 0.119 0.000 1.186 22 A CA 1.855 53.987 52.037 0.157 0.000 0.624 22 A CB -0.545 18.510 19.000 0.092 0.000 0.822 22 A HN 0.401 nan 8.150 nan 0.000 0.444 23 R N -0.694 119.868 120.500 0.104 0.000 2.094 23 R HA -0.181 4.170 4.340 0.019 0.000 0.239 23 R C 2.534 178.884 176.300 0.083 0.000 1.137 23 R CA 1.559 57.710 56.100 0.086 0.000 0.943 23 R CB -0.989 29.358 30.300 0.079 0.000 0.850 23 R HN 0.547 nan 8.270 nan 0.000 0.433 24 A N 1.177 124.046 122.820 0.081 0.000 1.908 24 A HA -0.173 4.158 4.320 0.019 0.000 0.218 24 A C 2.428 180.086 177.584 0.123 0.000 1.181 24 A CA 2.073 54.162 52.037 0.087 0.000 0.627 24 A CB -0.680 18.360 19.000 0.066 0.000 0.818 24 A HN 0.433 nan 8.150 nan 0.000 0.445 25 A N -0.091 122.815 122.820 0.143 0.000 1.859 25 A HA 0.054 4.386 4.320 0.019 0.000 0.217 25 A C 2.555 180.226 177.584 0.144 0.000 1.198 25 A CA 2.629 54.774 52.037 0.180 0.000 0.629 25 A CB -1.235 17.894 19.000 0.216 0.000 0.830 25 A HN 1.232 nan 8.150 nan 0.000 0.446 26 A N -0.549 122.328 122.820 0.096 0.000 1.972 26 A HA -0.160 4.171 4.320 0.019 0.000 0.219 26 A C 1.706 179.330 177.584 0.066 0.000 1.169 26 A CA 1.868 53.940 52.037 0.058 0.000 0.635 26 A CB -0.535 18.491 19.000 0.042 0.000 0.810 26 A HN 0.496 nan 8.150 nan 0.000 0.446 27 D N -1.656 118.793 120.400 0.082 0.000 2.183 27 D HA -0.090 4.562 4.640 0.019 0.000 0.203 27 D C 1.650 177.993 176.300 0.071 0.000 0.969 27 D CA 1.464 55.503 54.000 0.064 0.000 0.842 27 D CB -0.372 40.464 40.800 0.060 0.000 0.957 27 D HN 0.755 nan 8.370 nan 0.000 0.484 28 H N 0.452 119.533 119.070 0.019 0.000 2.363 28 H HA 0.059 4.627 4.556 0.020 0.000 0.301 28 H C 2.168 177.493 175.328 -0.005 0.000 1.074 28 H CA 1.128 57.182 56.048 0.010 0.000 1.354 28 H CB -0.123 29.650 29.762 0.019 0.000 1.397 28 H HN 0.005 nan 8.280 nan 0.000 0.516 29 I N 0.255 120.902 120.570 0.128 0.000 2.208 29 I HA -0.280 3.902 4.170 0.019 0.000 0.245 29 I C 2.621 178.745 176.117 0.012 0.000 1.097 29 I CA 1.126 62.451 61.300 0.042 0.000 1.363 29 I CB -0.470 37.517 38.000 -0.022 0.000 1.051 29 I HN 0.437 nan 8.210 nan 0.000 0.413 30 A N -0.327 122.505 122.820 0.020 0.000 1.969 30 A HA -0.242 4.089 4.320 0.019 0.000 0.218 30 A C 2.300 179.872 177.584 -0.020 0.000 1.169 30 A CA 1.471 53.523 52.037 0.024 0.000 0.635 30 A CB -0.508 18.505 19.000 0.021 0.000 0.810 30 A HN 0.498 nan 8.150 nan 0.000 0.445 31 Q N -0.712 119.050 119.800 -0.064 0.000 2.008 31 Q HA -0.039 4.313 4.340 0.019 0.000 0.196 31 Q C 2.327 178.256 176.000 -0.118 0.000 0.973 31 Q CA 1.193 56.937 55.803 -0.098 0.000 0.826 31 Q CB -0.278 28.375 28.738 -0.142 0.000 0.894 31 Q HN 0.574 nan 8.270 nan 0.000 0.439 32 A N 0.308 123.016 122.820 -0.187 0.000 1.940 32 A HA -0.188 4.143 4.320 0.019 0.000 0.219 32 A C 2.112 179.663 177.584 -0.055 0.000 1.176 32 A CA 2.220 54.168 52.037 -0.149 0.000 0.631 32 A CB -0.808 18.079 19.000 -0.190 0.000 0.814 32 A HN 0.652 nan 8.150 nan 0.000 0.446 33 T N -5.343 109.200 114.554 -0.019 0.000 3.037 33 T HA 0.404 4.765 4.350 0.019 0.000 0.252 33 T C 1.543 176.250 174.700 0.011 0.000 1.073 33 T CA 1.117 63.231 62.100 0.023 0.000 1.091 33 T CB 0.145 69.068 68.868 0.091 0.000 0.935 33 T HN 1.701 nan 8.240 nan 0.000 0.488 34 G N 0.808 109.603 108.800 -0.008 0.000 2.176 34 G HA2 -0.211 3.760 3.960 0.019 0.000 0.253 34 G HA3 -0.211 3.760 3.960 0.019 0.000 0.253 34 G C 0.026 174.899 174.900 -0.044 0.000 0.979 34 G CA -0.006 45.080 45.100 -0.023 0.000 0.641 34 G HN 0.767 nan 8.290 nan 0.000 0.530 35 V N 1.667 121.560 119.914 -0.034 0.000 2.347 35 V HA 0.372 4.503 4.120 0.019 0.000 0.280 35 V C 1.298 177.354 176.094 -0.064 0.000 1.021 35 V CA -0.532 61.682 62.300 -0.144 0.000 0.847 35 V CB 1.577 33.234 31.823 -0.277 0.000 0.990 35 V HN 0.258 nan 8.190 nan 0.000 0.444 36 E N 3.417 123.550 120.200 -0.113 0.000 2.204 36 E HA 0.030 4.392 4.350 0.019 0.000 0.194 36 E C 0.985 177.576 176.600 -0.014 0.000 0.989 36 E CA 0.963 57.330 56.400 -0.055 0.000 0.824 36 E CB 0.364 30.021 29.700 -0.072 0.000 0.756 36 E HN 0.824 nan 8.360 nan 0.000 0.477 37 G N 0.159 108.934 108.800 -0.041 0.000 2.768 37 G HA2 0.380 4.351 3.960 0.019 0.000 0.297 37 G HA3 0.380 4.351 3.960 0.019 0.000 0.297 37 G C -1.527 173.396 174.900 0.039 0.000 1.430 37 G CA -0.768 44.360 45.100 0.045 0.000 1.030 37 G HN -0.067 nan 8.290 nan 0.000 0.553 38 H N 0.176 119.235 119.070 -0.018 0.000 2.517 38 H HA 0.477 5.045 4.556 0.019 0.000 0.346 38 H C 0.381 175.731 175.328 0.037 0.000 1.222 38 H CA -0.739 55.326 56.048 0.028 0.000 1.314 38 H CB 1.908 31.694 29.762 0.039 0.000 1.609 38 H HN 0.413 nan 8.280 nan 0.000 0.571 39 D N -0.025 120.469 120.400 0.157 0.000 2.431 39 D HA 0.061 4.713 4.640 0.019 0.000 0.227 39 D C 0.457 176.805 176.300 0.080 0.000 1.030 39 D CA 0.699 54.756 54.000 0.095 0.000 0.897 39 D CB 0.817 41.664 40.800 0.078 0.000 1.058 39 D HN 0.504 nan 8.370 nan 0.000 0.500 40 M N -0.847 118.812 119.600 0.098 0.000 2.569 40 M HA 0.708 5.199 4.480 0.019 0.000 0.279 40 M C -2.107 174.236 176.300 0.072 0.000 1.253 40 M CA -0.957 54.381 55.300 0.064 0.000 0.867 40 M CB 3.173 35.799 32.600 0.044 0.000 1.727 40 M HN -0.219 nan 8.290 nan 0.000 0.467 41 A N 2.031 124.872 122.820 0.035 0.000 2.475 41 A HA 0.903 5.234 4.320 0.019 0.000 0.301 41 A C -1.922 175.660 177.584 -0.003 0.000 1.059 41 A CA -0.657 51.391 52.037 0.018 0.000 0.710 41 A CB 1.934 20.932 19.000 -0.003 0.000 1.288 41 A HN 0.727 nan 8.150 nan 0.000 0.408 42 L N 1.305 122.523 121.223 -0.008 0.000 2.385 42 L HA 0.599 4.950 4.340 0.019 0.000 0.273 42 L C -0.576 176.272 176.870 -0.038 0.000 0.990 42 L CA -0.413 54.411 54.840 -0.028 0.000 0.821 42 L CB 2.032 44.087 42.059 -0.006 0.000 1.279 42 L HN 0.438 nan 8.230 nan 0.000 0.412 43 V N 4.512 124.381 119.914 -0.074 0.000 2.384 43 V HA 0.437 4.568 4.120 0.019 0.000 0.287 43 V C -0.116 175.919 176.094 -0.098 0.000 1.020 43 V CA -0.570 61.685 62.300 -0.075 0.000 0.850 43 V CB 1.728 33.495 31.823 -0.092 0.000 0.987 43 V HN 0.472 nan 8.190 nan 0.000 0.436 44 L N 5.328 126.536 121.223 -0.026 0.000 2.255 44 L HA 0.562 4.913 4.340 0.019 0.000 0.289 44 L C 1.065 177.977 176.870 0.069 0.000 1.046 44 L CA -0.028 54.836 54.840 0.040 0.000 0.816 44 L CB 0.981 43.117 42.059 0.127 0.000 1.197 44 L HN 0.777 nan 8.230 nan 0.000 0.427 45 G N 1.788 110.603 108.800 0.025 0.000 2.509 45 G HA2 0.164 4.136 3.960 0.019 0.000 0.269 45 G HA3 0.164 4.136 3.960 0.019 0.000 0.269 45 G C -0.219 174.872 174.900 0.317 0.000 1.416 45 G CA -0.448 44.732 45.100 0.133 0.000 1.052 45 G HN 0.469 nan 8.290 nan 0.000 0.542 46 S N -0.639 115.249 115.700 0.313 0.000 2.498 46 S HA 0.428 4.909 4.470 0.019 0.000 0.281 46 S C 1.202 176.003 174.600 0.334 0.000 1.265 46 S CA 1.043 59.412 58.200 0.282 0.000 1.071 46 S CB 0.382 63.723 63.200 0.235 0.000 0.894 46 S HN 1.873 nan 8.310 nan 0.000 0.491 47 G N 3.618 112.540 108.800 0.204 0.000 2.176 47 G HA2 -0.217 3.755 3.960 0.019 0.000 0.232 47 G HA3 -0.217 3.755 3.960 0.019 0.000 0.232 47 G C 0.256 175.076 174.900 -0.132 0.000 0.986 47 G CA 0.068 45.184 45.100 0.027 0.000 0.643 47 G HN 0.720 nan 8.290 nan 0.000 0.522 48 W N 0.949 122.269 121.300 0.034 0.000 3.127 48 W HA 0.497 5.168 4.660 0.019 0.000 0.344 48 W C 2.049 178.581 176.519 0.022 0.000 1.151 48 W CA 0.151 57.509 57.345 0.023 0.000 1.765 48 W CB -0.110 29.362 29.460 0.020 0.000 1.085 48 W HN 0.310 nan 8.180 nan 0.000 0.596 49 G N 0.910 109.816 108.800 0.176 0.000 2.550 49 G HA2 -0.241 3.730 3.960 0.019 0.000 0.222 49 G HA3 -0.241 3.730 3.960 0.019 0.000 0.222 49 G C 1.594 176.543 174.900 0.082 0.000 1.113 49 G CA 1.398 46.568 45.100 0.117 0.000 0.748 49 G HN 0.406 nan 8.290 nan 0.000 0.585 50 G N -0.711 108.120 108.800 0.052 0.000 3.324 50 G HA2 0.417 4.388 3.960 0.019 0.000 0.251 50 G HA3 0.417 4.388 3.960 0.019 0.000 0.251 50 G C 1.322 176.241 174.900 0.032 0.000 1.072 50 G CA 0.958 46.076 45.100 0.030 0.000 0.787 50 G HN 0.544 nan 8.290 nan 0.000 0.537 51 A N 0.306 123.169 122.820 0.072 0.000 2.239 51 A HA 0.520 4.851 4.320 0.019 0.000 0.209 51 A C 2.025 179.681 177.584 0.121 0.000 1.171 51 A CA 1.411 53.511 52.037 0.104 0.000 0.768 51 A CB -0.031 19.140 19.000 0.285 0.000 0.790 51 A HN 0.671 nan 8.150 nan 0.000 0.478 52 A N -0.926 121.951 122.820 0.094 0.000 2.503 52 A HA 0.338 4.669 4.320 0.019 0.000 0.263 52 A C 1.139 178.751 177.584 0.046 0.000 1.258 52 A CA -0.034 52.047 52.037 0.074 0.000 0.936 52 A CB 0.094 19.137 19.000 0.072 0.000 1.070 52 A HN 0.243 nan 8.150 nan 0.000 0.522 53 E N 0.116 120.338 120.200 0.036 0.000 2.427 53 E HA 0.043 4.404 4.350 0.019 0.000 0.196 53 E C 0.911 177.520 176.600 0.015 0.000 1.028 53 E CA 0.617 57.030 56.400 0.022 0.000 0.864 53 E CB 0.038 29.747 29.700 0.016 0.000 0.813 53 E HN 0.679 nan 8.360 nan 0.000 0.514 54 L N 0.223 121.456 121.223 0.017 0.000 2.857 54 L HA 0.152 4.504 4.340 0.019 0.000 0.249 54 L C 1.676 178.553 176.870 0.012 0.000 1.172 54 L CA -0.207 54.639 54.840 0.010 0.000 0.980 54 L CB 0.154 42.217 42.059 0.007 0.000 1.299 54 L HN 0.027 nan 8.230 nan 0.000 0.535 55 L N 0.498 121.731 121.223 0.018 0.000 2.046 55 L HA 0.103 4.454 4.340 0.019 0.000 0.208 55 L C 1.108 177.978 176.870 0.000 0.000 1.077 55 L CA 1.869 56.718 54.840 0.016 0.000 0.747 55 L CB -0.138 41.936 42.059 0.025 0.000 0.896 55 L HN 0.329 nan 8.230 nan 0.000 0.432 56 G N -2.211 106.587 108.800 -0.003 0.000 2.367 56 G HA2 0.032 4.003 3.960 0.019 0.000 0.272 56 G HA3 0.032 4.003 3.960 0.019 0.000 0.272 56 G C -1.401 173.491 174.900 -0.013 0.000 1.271 56 G CA -0.499 44.591 45.100 -0.017 0.000 0.893 56 G HN -0.076 nan 8.290 nan 0.000 0.485 57 E N 0.164 120.350 120.200 -0.024 0.000 2.223 57 E HA 0.425 4.787 4.350 0.019 0.000 0.282 57 E C -0.186 176.410 176.600 -0.006 0.000 1.046 57 E CA -0.392 55.999 56.400 -0.015 0.000 0.857 57 E CB 1.125 30.812 29.700 -0.021 0.000 1.055 57 E HN 0.249 nan 8.360 nan 0.000 0.409 58 V N 6.503 126.421 119.914 0.007 0.000 2.403 58 V HA -0.054 4.078 4.120 0.019 0.000 0.265 58 V C 1.285 177.393 176.094 0.023 0.000 1.034 58 V CA 0.034 62.346 62.300 0.019 0.000 1.036 58 V CB 0.869 32.704 31.823 0.021 0.000 1.032 58 V HN 0.677 nan 8.190 nan 0.000 0.478 59 V N 4.420 124.355 119.914 0.035 0.000 2.548 59 V HA 0.141 4.273 4.120 0.019 0.000 0.249 59 V C 0.964 177.083 176.094 0.042 0.000 1.055 59 V CA 1.667 63.992 62.300 0.042 0.000 1.065 59 V CB -0.259 31.604 31.823 0.067 0.000 0.681 59 V HN 0.970 nan 8.190 nan 0.000 0.462 60 A N -0.703 122.146 122.820 0.049 0.000 2.599 60 A HA 0.667 4.998 4.320 0.019 0.000 0.294 60 A C -1.201 176.405 177.584 0.035 0.000 1.055 60 A CA -0.682 51.378 52.037 0.039 0.000 0.683 60 A CB 1.199 20.224 19.000 0.041 0.000 1.278 60 A HN 0.222 nan 8.150 nan 0.000 0.412 61 E N 0.697 120.910 120.200 0.022 0.000 2.224 61 E HA 0.529 4.890 4.350 0.019 0.000 0.265 61 E C -1.383 175.221 176.600 0.006 0.000 0.878 61 E CA -0.799 55.609 56.400 0.013 0.000 0.759 61 E CB 2.480 32.188 29.700 0.014 0.000 1.164 61 E HN 0.369 nan 8.360 nan 0.000 0.414 62 V N 4.270 124.178 119.914 -0.009 0.000 2.384 62 V HA 0.287 4.418 4.120 0.019 0.000 0.287 62 V C -2.124 173.950 176.094 -0.033 0.000 1.020 62 V CA -2.165 60.127 62.300 -0.012 0.000 0.850 62 V CB 1.395 33.210 31.823 -0.013 0.000 0.987 62 V HN 0.561 nan 8.190 nan 0.000 0.436 63 P HA 0.039 nan 4.420 nan 0.000 0.261 63 P C 0.980 178.248 177.300 -0.054 0.000 1.203 63 P CA 0.313 63.435 63.100 0.036 0.000 0.767 63 P CB 0.825 32.594 31.700 0.115 0.000 0.785 64 T N 2.761 117.278 114.554 -0.061 0.000 2.620 64 T HA -0.226 4.135 4.350 0.019 0.000 0.267 64 T C 1.536 176.122 174.700 -0.190 0.000 1.044 64 T CA 2.042 63.995 62.100 -0.244 0.000 1.161 64 T CB -1.049 67.678 68.868 -0.235 0.000 0.862 64 T HN 0.647 nan 8.240 nan 0.000 0.438 65 H N 0.773 119.792 119.070 -0.085 0.000 2.570 65 H HA 0.138 4.706 4.556 0.019 0.000 0.280 65 H C 1.365 176.683 175.328 -0.017 0.000 1.038 65 H CA 0.853 56.901 56.048 -0.002 0.000 1.186 65 H CB -0.309 29.460 29.762 0.013 0.000 1.339 65 H HN 0.484 nan 8.280 nan 0.000 0.615 66 E N 0.303 120.189 120.200 -0.522 0.000 2.473 66 E HA 0.258 4.619 4.350 0.019 0.000 0.204 66 E C 0.194 176.514 176.600 -0.466 0.000 0.994 66 E CA -0.251 55.861 56.400 -0.479 0.000 0.945 66 E CB 0.661 30.122 29.700 -0.399 0.000 0.990 66 E HN 0.395 nan 8.360 nan 0.000 0.493 67 I N 2.689 123.027 120.570 -0.387 0.000 2.428 67 I HA 0.171 4.352 4.170 0.019 0.000 0.289 67 I C -2.256 173.854 176.117 -0.012 0.000 1.019 67 I CA -2.367 58.694 61.300 -0.397 0.000 1.351 67 I CB 0.842 38.718 38.000 -0.207 0.000 1.412 67 I HN -0.251 nan 8.210 nan 0.000 0.513 68 P HA 0.012 nan 4.420 nan 0.000 0.264 68 P C 0.770 178.180 177.300 0.184 0.000 1.183 68 P CA 0.819 63.947 63.100 0.047 0.000 0.763 68 P CB 0.554 32.272 31.700 0.029 0.000 0.807 69 G N 1.012 109.828 108.800 0.027 0.000 2.258 69 G HA2 -0.256 3.716 3.960 0.019 0.000 0.233 69 G HA3 -0.256 3.716 3.960 0.019 0.000 0.233 69 G C 0.141 174.933 174.900 -0.179 0.000 1.006 69 G CA -0.407 44.559 45.100 -0.224 0.000 0.620 69 G HN 0.399 nan 8.290 nan 0.000 0.511 70 F N 1.514 121.527 119.950 0.105 0.000 2.294 70 F HA 0.690 5.229 4.527 0.020 0.000 0.319 70 F C 1.309 177.137 175.800 0.046 0.000 1.107 70 F CA 0.681 58.735 58.000 0.090 0.000 1.094 70 F CB 1.151 40.183 39.000 0.053 0.000 1.508 70 F HN 1.156 nan 8.300 nan 0.000 0.506 81 V N 2.239 122.144 119.914 -0.015 0.000 2.760 81 V HA 0.768 4.900 4.120 0.019 0.000 0.309 81 V C -1.334 174.721 176.094 -0.064 0.000 1.077 81 V CA 0.204 62.489 62.300 -0.025 0.000 0.910 81 V CB 2.024 33.848 31.823 0.001 0.000 1.008 81 V HN 0.422 nan 8.190 nan 0.000 0.424 82 T N 7.240 121.735 114.554 -0.098 0.000 2.824 82 T HA 0.639 5.001 4.350 0.019 0.000 0.280 82 T C -0.463 174.204 174.700 -0.054 0.000 0.995 82 T CA -0.478 61.552 62.100 -0.116 0.000 1.009 82 T CB 1.033 69.771 68.868 -0.216 0.000 0.955 82 T HN 0.740 nan 8.240 nan 0.000 0.452 83 R N 1.251 121.736 120.500 -0.025 0.000 2.670 83 R HA 0.659 5.010 4.340 0.019 0.000 0.289 83 R C -0.566 175.777 176.300 0.072 0.000 0.965 83 R CA -0.739 55.373 56.100 0.020 0.000 0.899 83 R CB 1.888 32.203 30.300 0.025 0.000 1.173 83 R HN 0.531 nan 8.270 nan 0.000 0.456 84 S N 3.059 118.832 115.700 0.121 0.000 2.437 84 S HA 0.565 5.046 4.470 0.019 0.000 0.305 84 S C -0.430 174.249 174.600 0.133 0.000 1.109 84 S CA -0.592 57.751 58.200 0.239 0.000 1.099 84 S CB 0.400 63.791 63.200 0.318 0.000 1.004 84 S HN 0.436 nan 8.310 nan 0.000 0.475 85 I N 4.182 124.818 120.570 0.110 0.000 2.545 85 I HA 0.459 4.641 4.170 0.019 0.000 0.292 85 I C 0.065 176.154 176.117 -0.046 0.000 1.040 85 I CA -0.880 60.440 61.300 0.033 0.000 1.068 85 I CB 2.146 40.163 38.000 0.028 0.000 1.251 85 I HN 0.454 nan 8.210 nan 0.000 0.424 86 R N 3.936 124.373 120.500 -0.104 0.000 2.265 86 R HA 0.489 4.840 4.340 0.019 0.000 0.314 86 R C -1.040 175.160 176.300 -0.166 0.000 1.053 86 R CA -0.464 55.488 56.100 -0.246 0.000 0.931 86 R CB 1.442 31.619 30.300 -0.204 0.000 1.024 86 R HN 0.315 nan 8.270 nan 0.000 0.457 87 V N 4.776 124.576 119.914 -0.189 0.000 2.328 87 V HA 0.110 4.241 4.120 0.019 0.000 0.278 87 V C -0.108 175.927 176.094 -0.100 0.000 1.021 87 V CA -0.641 61.596 62.300 -0.105 0.000 0.838 87 V CB 1.386 33.168 31.823 -0.070 0.000 0.999 87 V HN 0.652 nan 8.190 nan 0.000 0.447 88 E N 5.393 125.550 120.200 -0.071 0.000 2.180 88 E HA 0.348 4.709 4.350 0.019 0.000 0.283 88 E C -0.047 176.530 176.600 -0.038 0.000 1.061 88 E CA -0.234 56.133 56.400 -0.056 0.000 0.861 88 E CB 1.328 31.002 29.700 -0.043 0.000 1.056 88 E HN 0.532 nan 8.360 nan 0.000 0.407 89 R N 0.833 121.312 120.500 -0.034 0.000 2.541 89 R HA 0.416 4.767 4.340 0.019 0.000 0.263 89 R C 1.473 177.763 176.300 -0.016 0.000 1.112 89 R CA -0.070 56.017 56.100 -0.022 0.000 1.170 89 R CB 0.397 30.685 30.300 -0.020 0.000 1.167 89 R HN 0.550 nan 8.270 nan 0.000 0.582 90 A N 1.377 124.191 122.820 -0.010 0.000 1.849 90 A HA -0.255 4.076 4.320 0.019 0.000 0.217 90 A C 1.429 179.009 177.584 -0.007 0.000 1.202 90 A CA 2.249 54.281 52.037 -0.007 0.000 0.629 90 A CB -0.983 18.015 19.000 -0.004 0.000 0.834 90 A HN 0.931 nan 8.150 nan 0.000 0.447 91 D N -1.256 119.140 120.400 -0.006 0.000 2.407 91 D HA 0.203 4.854 4.640 0.019 0.000 0.234 91 D C 1.163 177.459 176.300 -0.007 0.000 1.029 91 D CA 1.362 55.359 54.000 -0.005 0.000 0.937 91 D CB -0.938 39.860 40.800 -0.004 0.000 0.882 91 D HN 1.089 nan 8.370 nan 0.000 0.531 92 G N -0.377 108.417 108.800 -0.011 0.000 2.267 92 G HA2 -0.328 3.643 3.960 0.019 0.000 0.257 92 G HA3 -0.328 3.643 3.960 0.019 0.000 0.257 92 G C 0.528 175.419 174.900 -0.015 0.000 0.998 92 G CA 0.656 45.748 45.100 -0.012 0.000 0.620 92 G HN 0.924 nan 8.290 nan 0.000 0.529 93 S N -0.306 115.385 115.700 -0.014 0.000 2.624 93 S HA 0.745 5.226 4.470 0.019 0.000 0.263 93 S C 0.513 175.094 174.600 -0.031 0.000 1.287 93 S CA 0.109 58.301 58.200 -0.015 0.000 0.990 93 S CB 1.968 65.163 63.200 -0.008 0.000 0.950 93 S HN 1.731 nan 8.310 nan 0.000 0.561 94 V N -1.741 118.152 119.914 -0.036 0.000 3.103 94 V HA 0.838 4.969 4.120 0.019 0.000 0.318 94 V C -0.457 175.592 176.094 -0.076 0.000 1.114 94 V CA -1.247 61.001 62.300 -0.088 0.000 1.020 94 V CB 1.458 33.192 31.823 -0.149 0.000 1.085 94 V HN 0.926 nan 8.190 nan 0.000 0.446 95 R N -0.391 120.015 120.500 -0.157 0.000 2.668 95 R HA 0.537 4.888 4.340 0.019 0.000 0.272 95 R C -1.740 174.411 176.300 -0.249 0.000 1.019 95 R CA -0.666 55.385 56.100 -0.083 0.000 0.894 95 R CB 1.978 32.255 30.300 -0.039 0.000 1.228 95 R HN 1.012 nan 8.270 nan 0.000 0.460 96 H N -0.071 118.949 119.070 -0.084 0.000 2.481 96 H HA 0.623 5.190 4.556 0.019 0.000 0.333 96 H C -0.377 174.932 175.328 -0.032 0.000 1.066 96 H CA -0.400 55.564 56.048 -0.139 0.000 1.209 96 H CB 1.927 31.453 29.762 -0.393 0.000 1.445 96 H HN 0.711 nan 8.280 nan 0.000 0.488 97 A N 3.879 126.768 122.820 0.116 0.000 2.317 97 A HA 0.476 4.808 4.320 0.019 0.000 0.327 97 A C -0.715 177.043 177.584 0.290 0.000 1.178 97 A CA -0.744 51.392 52.037 0.164 0.000 0.817 97 A CB 0.718 19.764 19.000 0.076 0.000 1.189 97 A HN 0.706 nan 8.150 nan 0.000 0.489 98 L N 3.570 124.936 121.223 0.239 0.000 2.272 98 L HA 0.454 4.805 4.340 0.019 0.000 0.289 98 L C -1.068 175.818 176.870 0.027 0.000 1.032 98 L CA -0.546 54.349 54.840 0.091 0.000 0.810 98 L CB 1.448 43.423 42.059 -0.140 0.000 1.205 98 L HN 0.458 nan 8.230 nan 0.000 0.422 99 V N 6.185 126.110 119.914 0.018 0.000 2.277 99 V HA 0.166 4.298 4.120 0.019 0.000 0.269 99 V C 0.188 176.265 176.094 -0.028 0.000 1.036 99 V CA -0.716 61.587 62.300 0.005 0.000 0.821 99 V CB 1.159 32.996 31.823 0.024 0.000 1.052 99 V HN 0.513 nan 8.190 nan 0.000 0.462 100 L N 4.472 125.670 121.223 -0.041 0.000 2.525 100 L HA 0.226 4.577 4.340 0.019 0.000 0.278 100 L C 1.522 178.360 176.870 -0.053 0.000 1.218 100 L CA 1.272 56.074 54.840 -0.063 0.000 0.878 100 L CB 0.019 42.059 42.059 -0.033 0.000 1.127 100 L HN 0.630 nan 8.230 nan 0.000 0.492 101 G N 2.089 110.829 108.800 -0.099 0.000 2.713 101 G HA2 0.003 3.974 3.960 0.019 0.000 0.170 101 G HA3 0.003 3.974 3.960 0.019 0.000 0.170 101 G C 1.089 175.982 174.900 -0.013 0.000 1.724 101 G CA 0.670 45.730 45.100 -0.066 0.000 0.892 101 G HN 0.788 nan 8.290 nan 0.000 0.376 102 S N 0.308 116.009 115.700 0.002 0.000 2.598 102 S HA -0.307 4.174 4.470 0.019 0.000 0.536 102 S C 0.946 175.578 174.600 0.053 0.000 0.921 102 S CA 2.171 60.404 58.200 0.055 0.000 3.372 102 S CB -0.574 62.692 63.200 0.109 0.000 2.343 102 S HN 1.666 nan 8.310 nan 0.000 0.438 103 R N -0.665 119.862 120.500 0.046 0.000 5.520 103 R HA -0.064 4.287 4.340 0.019 0.000 0.323 103 R C -1.802 174.457 176.300 -0.070 0.000 0.811 103 R CA 0.599 56.673 56.100 -0.045 0.000 1.402 103 R CB -1.548 28.717 30.300 -0.060 0.000 1.584 103 R HN 0.620 nan 8.270 nan 0.000 0.702 104 T N 4.459 118.952 114.554 -0.101 0.000 2.806 104 T HA 0.355 4.716 4.350 0.019 0.000 0.290 104 T C -0.422 174.117 174.700 -0.268 0.000 0.966 104 T CA -0.205 61.839 62.100 -0.093 0.000 1.060 104 T CB 0.516 69.358 68.868 -0.044 0.000 0.927 104 T HN 0.433 nan 8.240 nan 0.000 0.485 105 H N 1.439 120.331 119.070 -0.297 0.000 2.488 105 H HA 0.353 4.920 4.556 0.017 0.000 0.347 105 H C 1.246 176.313 175.328 -0.435 0.000 1.174 105 H CA -0.760 54.988 56.048 -0.499 0.000 1.307 105 H CB 0.893 29.962 29.762 -1.154 0.000 1.517 105 H HN 0.431 nan 8.280 nan 0.000 0.554 106 L N 1.335 122.441 121.223 -0.196 0.000 2.013 106 L HA -0.266 4.086 4.340 0.019 0.000 0.212 106 L C 1.754 178.590 176.870 -0.057 0.000 1.073 106 L CA 1.446 56.231 54.840 -0.092 0.000 0.753 106 L CB -0.271 41.779 42.059 -0.015 0.000 0.890 106 L HN 0.831 nan 8.230 nan 0.000 0.432 107 Y N -0.732 119.619 120.300 0.085 0.000 2.651 107 Y HA -0.132 4.426 4.550 0.013 0.000 0.296 107 Y C 1.911 177.834 175.900 0.038 0.000 1.150 107 Y CA 0.480 58.605 58.100 0.041 0.000 1.348 107 Y CB -1.329 37.130 38.460 -0.002 0.000 0.983 107 Y HN 0.287 nan 8.280 nan 0.000 0.555 108 E N 0.646 120.876 120.200 0.051 0.000 2.478 108 E HA 0.073 4.434 4.350 0.019 0.000 0.198 108 E C 1.703 178.351 176.600 0.081 0.000 1.046 108 E CA 0.463 56.937 56.400 0.124 0.000 0.870 108 E CB -0.335 29.384 29.700 0.031 0.000 0.818 108 E HN 0.736 nan 8.360 nan 0.000 0.527 109 G N 1.903 110.737 108.800 0.056 0.000 2.179 109 G HA2 -0.350 3.621 3.960 0.019 0.000 0.257 109 G HA3 -0.350 3.621 3.960 0.019 0.000 0.257 109 G C 0.743 175.650 174.900 0.011 0.000 1.010 109 G CA 0.794 45.916 45.100 0.038 0.000 0.736 109 G HN 0.260 nan 8.290 nan 0.000 0.513 110 K N -0.109 120.287 120.400 -0.006 0.000 2.404 110 K HA 0.447 4.778 4.320 0.019 0.000 0.194 110 K C 1.280 177.855 176.600 -0.042 0.000 1.023 110 K CA 0.561 56.836 56.287 -0.021 0.000 1.094 110 K CB 0.399 32.885 32.500 -0.022 0.000 0.841 110 K HN 1.466 nan 8.250 nan 0.000 0.523 111 G N -0.020 108.756 108.800 -0.041 0.000 2.617 111 G HA2 -0.208 3.764 3.960 0.019 0.000 0.686 111 G HA3 -0.208 3.764 3.960 0.019 0.000 0.686 111 G C 0.046 174.905 174.900 -0.068 0.000 1.214 111 G CA -0.469 44.599 45.100 -0.053 0.000 0.796 111 G HN -0.080 nan 8.290 nan 0.000 0.654 112 V N 1.341 121.215 119.914 -0.067 0.000 2.913 112 V HA -0.025 4.106 4.120 0.019 0.000 0.260 112 V C 2.634 178.668 176.094 -0.100 0.000 1.098 112 V CA 2.858 65.112 62.300 -0.076 0.000 1.121 112 V CB -0.444 31.341 31.823 -0.063 0.000 0.714 112 V HN 0.711 nan 8.190 nan 0.000 0.487 113 R N -0.139 120.291 120.500 -0.117 0.000 2.093 113 R HA 0.093 4.445 4.340 0.019 0.000 0.224 113 R C 2.355 178.559 176.300 -0.160 0.000 1.101 113 R CA 1.349 57.354 56.100 -0.158 0.000 0.979 113 R CB -0.477 29.714 30.300 -0.182 0.000 0.877 113 R HN 0.573 nan 8.270 nan 0.000 0.441 114 A N 0.176 122.911 122.820 -0.141 0.000 2.015 114 A HA -0.069 4.262 4.320 0.019 0.000 0.219 114 A C 2.137 179.661 177.584 -0.101 0.000 1.163 114 A CA 1.048 53.008 52.037 -0.127 0.000 0.646 114 A CB -0.220 18.720 19.000 -0.101 0.000 0.806 114 A HN 0.121 nan 8.150 nan 0.000 0.448 115 V N -0.069 119.781 119.914 -0.107 0.000 2.379 115 V HA -0.161 3.971 4.120 0.019 0.000 0.245 115 V C 2.230 178.258 176.094 -0.110 0.000 1.044 115 V CA 1.963 64.191 62.300 -0.121 0.000 1.036 115 V CB -0.311 31.439 31.823 -0.122 0.000 0.664 115 V HN 0.626 nan 8.190 nan 0.000 0.453 116 V N -2.522 117.332 119.914 -0.099 0.000 3.342 116 V HA 0.222 4.353 4.120 0.019 0.000 0.322 116 V C 1.942 177.987 176.094 -0.083 0.000 1.370 116 V CA 0.548 62.794 62.300 -0.089 0.000 1.170 116 V CB -0.735 31.038 31.823 -0.082 0.000 1.101 116 V HN 0.561 nan 8.190 nan 0.000 0.442 117 H N 2.521 121.452 119.070 -0.231 0.000 2.321 117 H HA 0.069 4.636 4.556 0.019 0.000 0.300 117 H C 2.125 177.315 175.328 -0.230 0.000 1.087 117 H CA 2.152 58.012 56.048 -0.313 0.000 1.319 117 H CB -0.562 28.912 29.762 -0.481 0.000 1.379 117 H HN 0.409 nan 8.280 nan 0.000 0.501 118 G N 0.204 108.837 108.800 -0.279 0.000 2.476 118 G HA2 -0.253 3.718 3.960 0.019 0.000 0.218 118 G HA3 -0.253 3.718 3.960 0.019 0.000 0.218 118 G C 1.923 176.767 174.900 -0.094 0.000 1.164 118 G CA 1.491 46.525 45.100 -0.111 0.000 0.768 118 G HN 0.406 nan 8.290 nan 0.000 0.560 119 V N 0.493 120.361 119.914 -0.076 0.000 2.469 119 V HA -0.185 3.946 4.120 0.019 0.000 0.251 119 V C 2.895 178.969 176.094 -0.035 0.000 1.064 119 V CA 2.133 64.405 62.300 -0.048 0.000 1.066 119 V CB -0.429 31.372 31.823 -0.038 0.000 0.667 119 V HN 0.344 nan 8.190 nan 0.000 0.461 120 R N -0.903 119.565 120.500 -0.054 0.000 2.161 120 R HA -0.026 4.326 4.340 0.019 0.000 0.213 120 R C 2.381 178.675 176.300 -0.011 0.000 1.055 120 R CA 1.325 57.418 56.100 -0.013 0.000 0.996 120 R CB -0.422 29.836 30.300 -0.071 0.000 0.901 120 R HN 0.462 nan 8.270 nan 0.000 0.456 121 T N 1.035 115.536 114.554 -0.089 0.000 2.737 121 T HA -0.120 4.241 4.350 0.019 0.000 0.265 121 T C 1.974 176.656 174.700 -0.031 0.000 1.038 121 T CA 1.432 63.492 62.100 -0.067 0.000 1.144 121 T CB -0.209 68.578 68.868 -0.134 0.000 0.866 121 T HN 0.335 nan 8.240 nan 0.000 0.434 122 A N 1.650 124.446 122.820 -0.040 0.000 1.883 122 A HA 0.081 4.412 4.320 0.019 0.000 0.217 122 A C 2.677 180.258 177.584 -0.004 0.000 1.186 122 A CA 2.002 54.018 52.037 -0.034 0.000 0.624 122 A CB -1.254 17.729 19.000 -0.029 0.000 0.822 122 A HN 0.508 nan 8.150 nan 0.000 0.444 123 A N -0.110 122.716 122.820 0.010 0.000 1.917 123 A HA 0.067 4.399 4.320 0.019 0.000 0.219 123 A C 2.505 180.109 177.584 0.033 0.000 1.182 123 A CA 2.391 54.444 52.037 0.026 0.000 0.633 123 A CB -1.108 17.919 19.000 0.045 0.000 0.819 123 A HN 1.212 nan 8.150 nan 0.000 0.448 124 A N -0.415 122.429 122.820 0.041 0.000 2.024 124 A HA -0.097 4.234 4.320 0.019 0.000 0.220 124 A C 2.290 179.895 177.584 0.035 0.000 1.164 124 A CA 2.353 54.418 52.037 0.047 0.000 0.643 124 A CB -1.281 17.755 19.000 0.060 0.000 0.806 124 A HN 0.867 nan 8.150 nan 0.000 0.451 125 T N -4.602 109.967 114.554 0.025 0.000 3.113 125 T HA 0.374 4.735 4.350 0.019 0.000 0.256 125 T C 1.371 176.111 174.700 0.066 0.000 1.131 125 T CA 1.158 63.282 62.100 0.040 0.000 1.074 125 T CB 0.036 68.903 68.868 -0.001 0.000 0.944 125 T HN 1.678 nan 8.240 nan 0.000 0.516 126 G N 0.865 109.693 108.800 0.047 0.000 2.179 126 G HA2 0.032 4.003 3.960 0.019 0.000 0.220 126 G HA3 0.032 4.003 3.960 0.019 0.000 0.220 126 G C 0.274 175.203 174.900 0.048 0.000 0.990 126 G CA -0.194 44.931 45.100 0.042 0.000 0.646 126 G HN 1.126 nan 8.290 nan 0.000 0.517 127 A N 0.107 122.962 122.820 0.058 0.000 2.511 127 A HA 0.595 4.926 4.320 0.019 0.000 0.242 127 A C 0.980 178.583 177.584 0.031 0.000 1.069 127 A CA 1.194 53.266 52.037 0.058 0.000 0.763 127 A CB 0.189 19.221 19.000 0.054 0.000 1.001 127 A HN 0.530 nan 8.150 nan 0.000 0.498 128 E N 0.513 120.729 120.200 0.027 0.000 2.511 128 E HA 0.088 4.449 4.350 0.019 0.000 0.209 128 E C -0.457 176.148 176.600 0.008 0.000 0.986 128 E CA 0.310 56.718 56.400 0.012 0.000 0.974 128 E CB 0.722 30.429 29.700 0.010 0.000 1.030 128 E HN 0.606 nan 8.360 nan 0.000 0.490 129 T N 1.462 116.025 114.554 0.014 0.000 2.848 129 T HA 0.414 4.775 4.350 0.019 0.000 0.285 129 T C -1.119 173.584 174.700 0.006 0.000 0.995 129 T CA -0.491 61.614 62.100 0.007 0.000 0.970 129 T CB 1.764 70.637 68.868 0.009 0.000 0.976 129 T HN -0.030 nan 8.240 nan 0.000 0.441 130 L N 4.379 125.599 121.223 -0.004 0.000 2.385 130 L HA 0.653 5.004 4.340 0.019 0.000 0.273 130 L C -1.348 175.509 176.870 -0.022 0.000 0.990 130 L CA -0.925 53.907 54.840 -0.013 0.000 0.821 130 L CB 1.392 43.441 42.059 -0.017 0.000 1.279 130 L HN 0.678 nan 8.230 nan 0.000 0.412 131 I N 5.511 126.056 120.570 -0.041 0.000 2.389 131 I HA 0.386 4.567 4.170 0.019 0.000 0.288 131 I C -0.684 175.360 176.117 -0.121 0.000 0.999 131 I CA -0.425 60.830 61.300 -0.075 0.000 1.129 131 I CB 1.949 39.903 38.000 -0.077 0.000 1.288 131 I HN 0.409 nan 8.210 nan 0.000 0.444 132 L N 6.158 127.291 121.223 -0.151 0.000 2.341 132 L HA 0.633 4.984 4.340 0.019 0.000 0.278 132 L C -0.037 176.616 176.870 -0.362 0.000 1.005 132 L CA -0.438 54.281 54.840 -0.202 0.000 0.818 132 L CB 2.181 44.162 42.059 -0.131 0.000 1.259 132 L HN 0.600 nan 8.230 nan 0.000 0.418 133 T N -0.213 114.041 114.554 -0.500 0.000 2.916 133 T HA 0.648 5.009 4.350 0.019 0.000 0.292 133 T C -0.864 173.479 174.700 -0.595 0.000 1.055 133 T CA -0.835 60.729 62.100 -0.893 0.000 1.009 133 T CB 2.343 70.077 68.868 -1.889 0.000 1.118 133 T HN 0.799 nan 8.240 nan 0.000 0.497 134 N N -0.437 118.009 118.700 -0.422 0.000 3.046 134 N HA 0.468 5.220 4.740 0.019 0.000 0.243 134 N C -0.943 174.724 175.510 0.261 0.000 1.452 134 N CA -1.220 51.818 53.050 -0.019 0.000 0.882 134 N CB 1.396 39.900 38.487 0.027 0.000 1.425 134 N HN 0.959 nan 8.380 nan 0.000 0.517 135 G N -0.475 108.514 108.800 0.315 0.000 2.388 135 G HA2 0.673 4.645 3.960 0.019 0.000 0.330 135 G HA3 0.673 4.645 3.960 0.019 0.000 0.330 135 G C -0.063 175.002 174.900 0.276 0.000 1.142 135 G CA -0.452 44.837 45.100 0.315 0.000 0.908 135 G HN 1.041 nan 8.290 nan 0.000 0.473 136 C N -0.207 119.231 119.300 0.229 0.000 3.316 136 C HA 0.973 5.445 4.460 0.019 0.000 0.360 136 C C 0.528 175.575 174.990 0.094 0.000 1.560 136 C CA -0.439 58.689 59.018 0.184 0.000 1.229 136 C CB 1.365 29.246 27.740 0.235 0.000 1.823 136 C HN 1.094 nan 8.230 nan 0.000 0.440 137 G N -0.215 108.602 108.800 0.027 0.000 2.367 137 G HA2 0.639 4.611 3.960 0.019 0.000 0.314 137 G HA3 0.639 4.611 3.960 0.019 0.000 0.314 137 G C -0.053 174.863 174.900 0.028 0.000 1.130 137 G CA 0.113 45.199 45.100 -0.023 0.000 0.864 137 G HN 1.498 nan 8.290 nan 0.000 0.486 138 G N -0.355 108.475 108.800 0.049 0.000 2.417 138 G HA2 0.485 4.456 3.960 0.019 0.000 0.334 138 G HA3 0.485 4.456 3.960 0.019 0.000 0.334 138 G C 0.007 174.913 174.900 0.009 0.000 1.150 138 G CA -0.542 44.618 45.100 0.099 0.000 0.923 138 G HN 0.418 nan 8.290 nan 0.000 0.485 139 L N 0.598 121.802 121.223 -0.031 0.000 2.731 139 L HA 0.297 4.648 4.340 0.019 0.000 0.240 139 L C 0.830 177.584 176.870 -0.194 0.000 1.120 139 L CA -0.241 54.543 54.840 -0.094 0.000 0.913 139 L CB -0.049 41.968 42.059 -0.071 0.000 1.213 139 L HN 0.441 nan 8.230 nan 0.000 0.515 140 N N 0.480 118.970 118.700 -0.351 0.000 2.434 140 N HA 0.083 4.835 4.740 0.019 0.000 0.272 140 N C 0.621 175.918 175.510 -0.355 0.000 1.040 140 N CA 0.201 52.906 53.050 -0.575 0.000 0.956 140 N CB 1.494 39.108 38.487 -1.456 0.000 1.108 140 N HN 0.167 nan 8.380 nan 0.000 0.481 141 Q N 1.718 121.374 119.800 -0.240 0.000 2.436 141 Q HA -0.012 4.339 4.340 0.019 0.000 0.209 141 Q C 0.578 176.530 176.000 -0.080 0.000 0.965 141 Q CA 0.847 56.576 55.803 -0.122 0.000 0.910 141 Q CB 0.361 29.047 28.738 -0.086 0.000 0.980 141 Q HN 0.683 nan 8.270 nan 0.000 0.491 142 E N -0.594 119.516 120.200 -0.150 0.000 2.274 142 E HA -0.127 4.234 4.350 0.019 0.000 0.194 142 E C -0.346 176.405 176.600 0.251 0.000 0.996 142 E CA 0.325 56.731 56.400 0.010 0.000 0.840 142 E CB 0.203 29.909 29.700 0.010 0.000 0.772 142 E HN 0.335 nan 8.360 nan 0.000 0.491 143 W N 2.259 123.565 121.300 0.009 0.000 1.978 143 W HA 0.405 5.075 4.660 0.018 0.000 0.373 143 W C 0.646 177.168 176.519 0.004 0.000 0.813 143 W CA -1.560 55.792 57.345 0.013 0.000 1.571 143 W CB -0.688 28.787 29.460 0.024 0.000 1.746 143 W HN -0.129 nan 8.180 nan 0.000 0.302 144 G N 1.421 110.335 108.800 0.189 0.000 2.716 144 G HA2 0.391 4.362 3.960 0.019 0.000 0.251 144 G HA3 0.391 4.362 3.960 0.019 0.000 0.251 144 G C 0.132 175.080 174.900 0.081 0.000 1.224 144 G CA -0.498 44.662 45.100 0.099 0.000 0.891 144 G HN 0.487 nan 8.290 nan 0.000 0.561 145 A N -1.380 121.461 122.820 0.036 0.000 2.520 145 A HA 0.513 4.844 4.320 0.019 0.000 0.235 145 A C 1.653 179.238 177.584 0.003 0.000 1.065 145 A CA 1.367 53.412 52.037 0.013 0.000 0.764 145 A CB -0.323 18.664 19.000 -0.022 0.000 1.002 145 A HN 2.605 nan 8.150 nan 0.000 0.502 146 G N 1.149 109.943 108.800 -0.011 0.000 2.217 146 G HA2 -0.204 3.768 3.960 0.019 0.000 0.246 146 G HA3 -0.204 3.768 3.960 0.019 0.000 0.246 146 G C 0.411 175.289 174.900 -0.036 0.000 0.990 146 G CA 0.425 45.501 45.100 -0.040 0.000 0.627 146 G HN 1.318 nan 8.290 nan 0.000 0.522 147 T N 4.463 119.017 114.554 0.001 0.000 2.779 147 T HA 0.505 4.866 4.350 0.019 0.000 0.296 147 T C -2.020 172.660 174.700 -0.034 0.000 0.938 147 T CA -0.288 61.801 62.100 -0.018 0.000 1.119 147 T CB 2.103 70.980 68.868 0.015 0.000 0.891 147 T HN 0.327 nan 8.240 nan 0.000 0.526 148 P HA 0.435 nan 4.420 nan 0.000 0.290 148 P C -1.164 176.076 177.300 -0.099 0.000 1.276 148 P CA -0.530 62.578 63.100 0.014 0.000 0.808 148 P CB 1.194 32.918 31.700 0.040 0.000 0.966 149 V N 4.408 124.272 119.914 -0.082 0.000 2.577 149 V HA 0.281 4.412 4.120 0.019 0.000 0.303 149 V C 0.488 176.494 176.094 -0.147 0.000 1.042 149 V CA -0.822 61.333 62.300 -0.242 0.000 0.872 149 V CB 1.832 33.439 31.823 -0.360 0.000 0.998 149 V HN 0.420 nan 8.190 nan 0.000 0.423 150 L N 4.665 125.791 121.223 -0.162 0.000 2.397 150 L HA 0.340 4.692 4.340 0.019 0.000 0.271 150 L C -0.484 176.292 176.870 -0.156 0.000 1.148 150 L CA -0.555 54.192 54.840 -0.155 0.000 0.825 150 L CB 0.699 42.653 42.059 -0.174 0.000 1.117 150 L HN 0.379 nan 8.230 nan 0.000 0.456 151 L N 2.508 123.580 121.223 -0.251 0.000 2.313 151 L HA 0.088 4.439 4.340 0.019 0.000 0.282 151 L C 1.151 177.835 176.870 -0.309 0.000 1.092 151 L CA 0.609 55.227 54.840 -0.371 0.000 0.831 151 L CB 1.226 42.779 42.059 -0.842 0.000 1.159 151 L HN 0.756 nan 8.230 nan 0.000 0.442 152 S N 0.378 116.019 115.700 -0.098 0.000 2.517 152 S HA 0.241 4.723 4.470 0.019 0.000 0.214 152 S C 0.358 175.044 174.600 0.142 0.000 0.991 152 S CA -0.061 58.162 58.200 0.039 0.000 0.906 152 S CB 0.288 63.534 63.200 0.076 0.000 0.789 152 S HN 0.691 nan 8.310 nan 0.000 0.513 153 D N -0.299 120.179 120.400 0.131 0.000 2.926 153 D HA 0.229 4.880 4.640 0.019 0.000 0.282 153 D C -1.496 174.968 176.300 0.273 0.000 1.201 153 D CA -0.444 53.705 54.000 0.249 0.000 0.735 153 D CB 0.862 41.739 40.800 0.130 0.000 1.257 153 D HN 0.466 nan 8.370 nan 0.000 0.428 154 H N -0.798 118.477 119.070 0.343 0.000 2.941 154 H HA 0.782 5.351 4.556 0.021 0.000 0.344 154 H C -0.772 174.680 175.328 0.206 0.000 1.235 154 H CA -1.069 55.162 56.048 0.305 0.000 1.149 154 H CB 1.754 31.750 29.762 0.391 0.000 1.885 154 H HN 0.261 nan 8.280 nan 0.000 0.558 155 I N 2.352 123.192 120.570 0.450 0.000 2.503 155 I HA 0.063 4.245 4.170 0.019 0.000 0.282 155 I C -0.649 175.554 176.117 0.143 0.000 1.059 155 I CA -0.667 60.786 61.300 0.256 0.000 1.081 155 I CB 1.591 39.673 38.000 0.137 0.000 1.210 155 I HN 0.505 nan 8.210 nan 0.000 0.450 156 N N 7.858 126.618 118.700 0.101 0.000 2.439 156 N HA 0.269 5.020 4.740 0.019 0.000 0.243 156 N C -0.126 175.356 175.510 -0.048 0.000 1.088 156 N CA -0.111 52.929 53.050 -0.017 0.000 0.940 156 N CB 0.744 39.205 38.487 -0.043 0.000 1.180 156 N HN 0.621 nan 8.380 nan 0.000 0.505 157 L N 2.497 123.644 121.223 -0.126 0.000 2.791 157 L HA 0.140 4.491 4.340 0.019 0.000 0.239 157 L C 1.483 178.265 176.870 -0.148 0.000 1.203 157 L CA 0.051 54.766 54.840 -0.210 0.000 1.002 157 L CB -0.312 41.438 42.059 -0.514 0.000 1.295 157 L HN 0.590 nan 8.230 nan 0.000 0.504 158 T N -3.708 110.804 114.554 -0.071 0.000 3.100 158 T HA 0.199 4.561 4.350 0.019 0.000 0.253 158 T C 1.378 176.068 174.700 -0.016 0.000 1.118 158 T CA 0.462 62.546 62.100 -0.027 0.000 1.058 158 T CB 0.301 69.168 68.868 -0.003 0.000 0.953 158 T HN 0.304 nan 8.240 nan 0.000 0.515 159 A N 0.831 123.637 122.820 -0.022 0.000 2.861 159 A HA -0.167 4.165 4.320 0.019 0.000 0.261 159 A C 0.519 178.102 177.584 -0.002 0.000 1.351 159 A CA 0.980 53.011 52.037 -0.009 0.000 0.904 159 A CB -1.765 17.233 19.000 -0.005 0.000 1.076 159 A HN 0.566 nan 8.150 nan 0.000 0.729 160 R N -0.782 119.715 120.500 -0.006 0.000 2.888 160 R HA 0.822 5.173 4.340 0.019 0.000 0.266 160 R C -0.316 175.978 176.300 -0.010 0.000 1.020 160 R CA 0.150 56.246 56.100 -0.007 0.000 0.963 160 R CB 1.783 32.079 30.300 -0.008 0.000 1.197 160 R HN 0.677 nan 8.270 nan 0.000 0.481 161 S N 0.426 116.117 115.700 -0.014 0.000 2.569 161 S HA 0.530 5.011 4.470 0.019 0.000 0.280 161 S C -2.059 172.521 174.600 -0.034 0.000 1.111 161 S CA -1.405 56.785 58.200 -0.017 0.000 0.887 161 S CB 1.792 64.989 63.200 -0.006 0.000 1.095 161 S HN 0.436 nan 8.310 nan 0.000 0.476 162 P HA 0.219 nan 4.420 nan 0.000 0.234 162 P C -0.049 177.206 177.300 -0.076 0.000 1.175 162 P CA 0.173 63.237 63.100 -0.060 0.000 0.801 162 P CB 0.107 31.776 31.700 -0.052 0.000 0.891 163 L N 1.178 122.350 121.223 -0.085 0.000 2.349 163 L HA 0.194 4.545 4.340 0.019 0.000 0.275 163 L C 1.164 177.980 176.870 -0.089 0.000 1.115 163 L CA -0.048 54.711 54.840 -0.136 0.000 0.820 163 L CB 0.520 42.464 42.059 -0.192 0.000 1.135 163 L HN -0.105 nan 8.230 nan 0.000 0.445 164 E N 1.843 121.995 120.200 -0.079 0.000 2.501 164 E HA 0.256 4.617 4.350 0.019 0.000 0.200 164 E C 0.560 177.126 176.600 -0.058 0.000 1.016 164 E CA -0.210 56.159 56.400 -0.051 0.000 0.921 164 E CB 0.993 30.675 29.700 -0.029 0.000 1.034 164 E HN 0.846 nan 8.360 nan 0.000 0.468 165 G N 1.784 110.522 108.800 -0.104 0.000 2.706 165 G HA2 0.200 4.172 3.960 0.019 0.000 0.307 165 G HA3 0.200 4.172 3.960 0.019 0.000 0.307 165 G C -2.632 172.119 174.900 -0.248 0.000 1.307 165 G CA -0.946 44.079 45.100 -0.124 0.000 0.790 165 G HN -0.226 nan 8.290 nan 0.000 0.503 166 P HA 0.095 nan 4.420 nan 0.000 0.271 166 P C 0.043 176.541 177.300 -1.337 0.000 1.601 166 P CA 0.358 62.934 63.100 -0.873 0.000 0.856 166 P CB -0.898 30.537 31.700 -0.442 0.000 1.820 167 T N 1.174 115.269 114.554 -0.766 0.000 3.455 167 T HA 0.219 4.580 4.350 0.019 0.000 0.286 167 T C 0.049 174.500 174.700 -0.415 0.000 1.157 167 T CA -0.162 61.640 62.100 -0.497 0.000 1.090 167 T CB -0.897 67.770 68.868 -0.335 0.000 1.112 167 T HN -0.026 nan 8.240 nan 0.000 0.779 168 F N 3.250 123.204 119.950 0.007 0.000 2.404 168 F HA 0.406 4.944 4.527 0.017 0.000 0.359 168 F C 0.641 176.459 175.800 0.030 0.000 1.134 168 F CA -1.914 56.092 58.000 0.010 0.000 1.160 168 F CB -0.093 38.911 39.000 0.006 0.000 1.186 168 F HN 0.277 nan 8.300 nan 0.000 0.526 169 V N -0.132 119.889 119.914 0.179 0.000 2.513 169 V HA 0.557 4.689 4.120 0.019 0.000 0.299 169 V C -0.541 175.613 176.094 0.101 0.000 1.035 169 V CA -0.939 61.441 62.300 0.134 0.000 0.889 169 V CB 1.827 33.737 31.823 0.144 0.000 0.988 169 V HN 0.523 nan 8.190 nan 0.000 0.440 170 D N 3.450 123.893 120.400 0.071 0.000 2.348 170 D HA 0.353 5.004 4.640 0.019 0.000 0.253 170 D C 0.387 176.697 176.300 0.015 0.000 1.161 170 D CA 0.004 54.028 54.000 0.040 0.000 0.876 170 D CB 1.073 41.890 40.800 0.028 0.000 1.160 170 D HN 0.663 nan 8.370 nan 0.000 0.459 171 L N 3.408 124.631 121.223 0.000 0.000 3.110 171 L HA 0.143 4.494 4.340 0.019 0.000 0.266 171 L C 1.505 178.339 176.870 -0.061 0.000 1.257 171 L CA -0.190 54.625 54.840 -0.042 0.000 1.038 171 L CB 0.173 42.212 42.059 -0.034 0.000 1.395 171 L HN 0.406 nan 8.230 nan 0.000 0.566 172 T N -0.899 113.634 114.554 -0.033 0.000 2.929 172 T HA -0.093 4.269 4.350 0.019 0.000 0.271 172 T C 0.573 175.254 174.700 -0.033 0.000 1.085 172 T CA 1.260 63.344 62.100 -0.026 0.000 1.125 172 T CB -0.021 68.841 68.868 -0.010 0.000 0.874 172 T HN 0.199 nan 8.240 nan 0.000 0.494 173 D N 0.326 120.695 120.400 -0.052 0.000 2.714 173 D HA 0.258 4.909 4.640 0.019 0.000 0.264 173 D C 0.836 177.068 176.300 -0.114 0.000 1.231 173 D CA -0.098 53.872 54.000 -0.050 0.000 0.802 173 D CB 1.110 41.899 40.800 -0.018 0.000 1.319 173 D HN -0.035 nan 8.370 nan 0.000 0.528 174 V N 0.556 120.337 119.914 -0.222 0.000 2.295 174 V HA -0.183 3.949 4.120 0.019 0.000 0.246 174 V C 0.514 176.292 176.094 -0.526 0.000 1.049 174 V CA 1.388 63.426 62.300 -0.436 0.000 1.024 174 V CB -0.345 31.053 31.823 -0.708 0.000 0.648 174 V HN 0.388 nan 8.190 nan 0.000 0.447 175 Y N 0.793 121.067 120.300 -0.044 0.000 2.595 175 Y HA 0.418 4.979 4.550 0.018 0.000 0.347 175 Y C 0.872 176.757 175.900 -0.024 0.000 1.025 175 Y CA -0.668 57.413 58.100 -0.031 0.000 1.295 175 Y CB 0.510 38.953 38.460 -0.028 0.000 1.147 175 Y HN 0.034 nan 8.280 nan 0.000 0.515 176 S N 4.855 120.590 115.700 0.059 0.000 2.931 176 S HA -0.070 4.411 4.470 0.019 0.000 0.342 176 S C -1.442 173.184 174.600 0.045 0.000 1.220 176 S CA -0.823 57.397 58.200 0.034 0.000 1.045 176 S CB 0.589 63.799 63.200 0.016 0.000 0.758 176 S HN 0.461 nan 8.310 nan 0.000 0.508 177 P HA -0.064 nan 4.420 nan 0.000 0.217 177 P C 1.817 179.137 177.300 0.033 0.000 1.150 177 P CA 0.506 63.632 63.100 0.042 0.000 0.832 177 P CB 0.110 31.832 31.700 0.037 0.000 0.787 178 R N -0.002 120.512 120.500 0.023 0.000 2.097 178 R HA -0.126 4.225 4.340 0.019 0.000 0.236 178 R C 2.205 178.511 176.300 0.011 0.000 1.135 178 R CA 1.644 57.755 56.100 0.017 0.000 0.934 178 R CB -1.346 28.962 30.300 0.012 0.000 0.846 178 R HN 0.230 nan 8.270 nan 0.000 0.431 179 L N -0.120 121.106 121.223 0.005 0.000 2.083 179 L HA -0.161 4.191 4.340 0.019 0.000 0.209 179 L C 2.613 179.460 176.870 -0.038 0.000 1.083 179 L CA 1.431 56.265 54.840 -0.009 0.000 0.752 179 L CB -0.342 41.715 42.059 -0.003 0.000 0.899 179 L HN 0.137 nan 8.230 nan 0.000 0.433 180 R N -0.671 119.804 120.500 -0.042 0.000 2.189 180 R HA -0.107 4.245 4.340 0.019 0.000 0.218 180 R C 2.277 178.513 176.300 -0.107 0.000 1.074 180 R CA 0.481 56.503 56.100 -0.130 0.000 0.991 180 R CB -0.104 30.146 30.300 -0.084 0.000 0.883 180 R HN 0.261 nan 8.270 nan 0.000 0.457 181 E N 1.038 121.241 120.200 0.005 0.000 2.015 181 E HA -0.137 4.224 4.350 0.019 0.000 0.191 181 E C 1.936 178.563 176.600 0.046 0.000 0.991 181 E CA 1.152 57.593 56.400 0.068 0.000 0.802 181 E CB -0.065 29.668 29.700 0.056 0.000 0.759 181 E HN 0.264 nan 8.360 nan 0.000 0.447 182 L N 0.500 121.731 121.223 0.013 0.000 2.021 182 L HA -0.259 4.092 4.340 0.019 0.000 0.215 182 L C 2.689 179.557 176.870 -0.003 0.000 1.074 182 L CA 1.524 56.369 54.840 0.009 0.000 0.760 182 L CB -0.705 41.354 42.059 0.000 0.000 0.889 182 L HN 0.121 nan 8.230 nan 0.000 0.433 183 A N -0.785 122.001 122.820 -0.057 0.000 1.940 183 A HA -0.256 4.076 4.320 0.019 0.000 0.219 183 A C 1.937 179.494 177.584 -0.045 0.000 1.176 183 A CA 1.768 53.753 52.037 -0.088 0.000 0.631 183 A CB -0.983 17.908 19.000 -0.182 0.000 0.814 183 A HN 0.541 nan 8.150 nan 0.000 0.446 184 H N -1.318 117.754 119.070 0.003 0.000 2.524 184 H HA 0.037 4.605 4.556 0.019 0.000 0.282 184 H C 2.348 177.678 175.328 0.003 0.000 1.016 184 H CA 0.685 56.734 56.048 0.001 0.000 1.270 184 H CB 0.126 29.889 29.762 0.002 0.000 1.394 184 H HN 0.442 nan 8.280 nan 0.000 0.568 185 R N -0.088 120.481 120.500 0.116 0.000 2.073 185 R HA -0.068 4.283 4.340 0.019 0.000 0.229 185 R C 2.202 178.534 176.300 0.052 0.000 1.120 185 R CA 1.068 57.209 56.100 0.068 0.000 0.967 185 R CB -0.112 30.215 30.300 0.045 0.000 0.862 185 R HN 0.124 nan 8.270 nan 0.000 0.436 186 V N 0.771 120.712 119.914 0.045 0.000 2.295 186 V HA -0.164 3.968 4.120 0.019 0.000 0.246 186 V C 0.663 176.780 176.094 0.039 0.000 1.049 186 V CA 1.508 63.828 62.300 0.033 0.000 1.024 186 V CB -0.251 31.587 31.823 0.024 0.000 0.648 186 V HN 0.283 nan 8.190 nan 0.000 0.447 187 D N -0.760 119.676 120.400 0.060 0.000 2.381 187 D HA 0.201 4.852 4.640 0.019 0.000 0.245 187 D C -2.092 174.278 176.300 0.118 0.000 1.297 187 D CA -1.698 52.340 54.000 0.064 0.000 0.931 187 D CB 1.530 42.357 40.800 0.045 0.000 1.334 187 D HN 0.137 nan 8.370 nan 0.000 0.535 188 P HA -0.115 nan 4.420 nan 0.000 0.234 188 P C 0.978 178.280 177.300 0.003 0.000 1.162 188 P CA 0.858 63.985 63.100 0.045 0.000 0.759 188 P CB -0.065 31.629 31.700 -0.009 0.000 0.813 189 T N -3.917 110.662 114.554 0.042 0.000 3.086 189 T HA 0.153 4.514 4.350 0.019 0.000 0.250 189 T C 0.791 175.504 174.700 0.022 0.000 1.074 189 T CA -0.269 61.839 62.100 0.012 0.000 0.988 189 T CB -0.627 68.244 68.868 0.006 0.000 0.988 189 T HN -0.044 nan 8.240 nan 0.000 0.530 190 L N 3.963 125.241 121.223 0.092 0.000 2.534 190 L HA 0.288 4.639 4.340 0.019 0.000 0.271 190 L C -1.739 175.162 176.870 0.053 0.000 1.178 190 L CA -1.726 53.137 54.840 0.038 0.000 0.907 190 L CB 0.140 42.221 42.059 0.038 0.000 1.164 190 L HN 0.181 nan 8.230 nan 0.000 0.482 191 P HA 0.201 nan 4.420 nan 0.000 0.277 191 P C -0.870 176.332 177.300 -0.164 0.000 1.271 191 P CA -0.514 62.489 63.100 -0.162 0.000 0.795 191 P CB 1.121 32.548 31.700 -0.455 0.000 1.101 192 E N -1.217 118.961 120.200 -0.038 0.000 2.277 192 E HA 0.663 5.024 4.350 0.019 0.000 0.266 192 E C -0.418 176.250 176.600 0.114 0.000 0.901 192 E CA -0.902 55.503 56.400 0.008 0.000 0.782 192 E CB 2.041 31.799 29.700 0.096 0.000 1.228 192 E HN 0.642 nan 8.360 nan 0.000 0.424 193 G N 0.128 108.996 108.800 0.112 0.000 2.684 193 G HA2 0.462 4.433 3.960 0.019 0.000 0.290 193 G HA3 0.462 4.433 3.960 0.019 0.000 0.290 193 G C -1.409 173.599 174.900 0.180 0.000 1.425 193 G CA -0.483 44.785 45.100 0.280 0.000 0.822 193 G HN 0.303 nan 8.290 nan 0.000 0.482 194 V N 1.034 121.073 119.914 0.208 0.000 2.370 194 V HA 0.365 4.496 4.120 0.019 0.000 0.279 194 V C -0.828 175.406 176.094 0.233 0.000 1.029 194 V CA -0.618 61.795 62.300 0.187 0.000 0.870 194 V CB 0.877 32.794 31.823 0.155 0.000 0.984 194 V HN 0.651 nan 8.190 nan 0.000 0.451 195 Y N 4.635 125.008 120.300 0.121 0.000 2.330 195 Y HA 0.697 5.258 4.550 0.018 0.000 0.336 195 Y C 0.177 176.180 175.900 0.172 0.000 1.036 195 Y CA -0.863 57.319 58.100 0.136 0.000 1.125 195 Y CB 1.334 39.841 38.460 0.078 0.000 1.194 195 Y HN 0.672 nan 8.280 nan 0.000 0.469 196 A N 6.616 129.300 122.820 -0.227 0.000 2.303 196 A HA 0.408 4.739 4.320 0.019 0.000 0.320 196 A C -0.999 176.514 177.584 -0.117 0.000 1.192 196 A CA -0.812 51.200 52.037 -0.043 0.000 0.821 196 A CB 0.744 19.792 19.000 0.080 0.000 1.188 196 A HN 0.804 nan 8.150 nan 0.000 0.492 197 Q N 2.487 122.352 119.800 0.109 0.000 2.331 197 Q HA 0.546 4.897 4.340 0.019 0.000 0.257 197 Q C -1.656 174.407 176.000 0.106 0.000 0.957 197 Q CA -0.257 55.675 55.803 0.216 0.000 0.923 197 Q CB 0.492 29.392 28.738 0.268 0.000 1.212 197 Q HN 0.595 nan 8.270 nan 0.000 0.443 198 F N 4.868 124.841 119.950 0.037 0.000 2.403 198 F HA 0.368 4.902 4.527 0.012 0.000 0.326 198 F C -1.206 174.621 175.800 0.045 0.000 1.081 198 F CA -2.200 55.819 58.000 0.031 0.000 1.041 198 F CB 1.117 40.122 39.000 0.008 0.000 1.234 198 F HN 0.546 nan 8.300 nan 0.000 0.503 199 P HA 0.065 nan 4.420 nan 0.000 0.225 199 P C 0.657 178.044 177.300 0.145 0.000 1.156 199 P CA 1.304 64.490 63.100 0.144 0.000 0.787 199 P CB 0.251 32.017 31.700 0.109 0.000 0.802 200 G N 1.829 110.629 108.800 -0.000 0.000 2.598 200 G HA2 -0.229 3.743 3.960 0.019 0.000 0.269 200 G HA3 -0.229 3.743 3.960 0.019 0.000 0.269 200 G C -1.476 173.290 174.900 -0.224 0.000 1.289 200 G CA 0.418 45.370 45.100 -0.247 0.000 0.926 200 G HN 0.179 nan 8.290 nan 0.000 0.567 201 P HA 0.022 nan 4.420 nan 0.000 0.236 201 P C 0.795 177.751 177.300 -0.573 0.000 1.177 201 P CA 1.294 64.047 63.100 -0.578 0.000 0.773 201 P CB -0.306 30.818 31.700 -0.959 0.000 0.878 202 H N -0.781 118.130 119.070 -0.266 0.000 2.822 202 H HA 0.056 4.619 4.556 0.013 0.000 0.373 202 H C -0.329 174.846 175.328 -0.255 0.000 1.223 202 H CA -0.047 55.840 56.048 -0.269 0.000 1.436 202 H CB -0.349 29.341 29.762 -0.121 0.000 1.439 202 H HN -0.035 nan 8.280 nan 0.000 0.618 203 Y N 0.124 120.427 120.300 0.005 0.000 2.408 203 Y HA 0.154 4.717 4.550 0.022 0.000 0.324 203 Y C 0.619 176.495 175.900 -0.039 0.000 1.302 203 Y CA -0.716 57.340 58.100 -0.073 0.000 1.384 203 Y CB 0.573 39.000 38.460 -0.056 0.000 1.367 203 Y HN 0.635 nan 8.280 nan 0.000 0.525 204 E N -0.241 119.976 120.200 0.029 0.000 2.349 204 E HA 0.260 4.622 4.350 0.019 0.000 0.265 204 E C -0.187 176.405 176.600 -0.013 0.000 1.064 204 E CA -0.463 55.882 56.400 -0.093 0.000 0.886 204 E CB 0.333 29.812 29.700 -0.369 0.000 1.036 204 E HN 0.545 nan 8.360 nan 0.000 0.413 205 T N -1.075 113.480 114.554 0.003 0.000 2.882 205 T HA 0.234 4.595 4.350 0.019 0.000 0.287 205 T C -1.851 172.843 174.700 -0.010 0.000 1.014 205 T CA -1.790 60.314 62.100 0.008 0.000 1.049 205 T CB 1.054 69.933 68.868 0.018 0.000 1.001 205 T HN 0.092 nan 8.240 nan 0.000 0.525 206 P HA -0.135 nan 4.420 nan 0.000 0.216 206 P C 1.670 178.969 177.300 -0.003 0.000 1.154 206 P CA 1.786 64.878 63.100 -0.013 0.000 0.865 206 P CB -0.268 31.426 31.700 -0.010 0.000 0.789 207 A N -0.156 122.669 122.820 0.009 0.000 1.877 207 A HA -0.245 4.086 4.320 0.019 0.000 0.216 207 A C 2.108 179.718 177.584 0.042 0.000 1.186 207 A CA 1.793 53.844 52.037 0.023 0.000 0.620 207 A CB -1.246 17.769 19.000 0.025 0.000 0.822 207 A HN 0.204 nan 8.150 nan 0.000 0.443 208 E N -0.374 119.857 120.200 0.052 0.000 2.153 208 E HA -0.113 4.248 4.350 0.019 0.000 0.194 208 E C 1.907 178.550 176.600 0.071 0.000 0.988 208 E CA 1.169 57.629 56.400 0.101 0.000 0.811 208 E CB -0.275 29.488 29.700 0.106 0.000 0.746 208 E HN 0.398 nan 8.360 nan 0.000 0.466 209 V N 1.243 121.153 119.914 -0.008 0.000 2.358 209 V HA -0.240 3.892 4.120 0.019 0.000 0.246 209 V C 2.240 178.343 176.094 0.016 0.000 1.047 209 V CA 1.677 63.962 62.300 -0.026 0.000 1.035 209 V CB -0.419 31.370 31.823 -0.057 0.000 0.658 209 V HN 0.204 nan 8.190 nan 0.000 0.452 210 R N -0.667 119.843 120.500 0.017 0.000 2.096 210 R HA -0.159 4.192 4.340 0.019 0.000 0.235 210 R C 2.337 178.661 176.300 0.041 0.000 1.127 210 R CA 1.809 57.919 56.100 0.018 0.000 0.968 210 R CB -0.411 29.897 30.300 0.012 0.000 0.861 210 R HN 0.481 nan 8.270 nan 0.000 0.440 211 M N 0.475 120.116 119.600 0.067 0.000 2.108 211 M HA -0.164 4.328 4.480 0.019 0.000 0.261 211 M C 2.205 178.572 176.300 0.111 0.000 1.066 211 M CA 2.006 57.360 55.300 0.089 0.000 1.107 211 M CB -0.157 32.515 32.600 0.120 0.000 1.356 211 M HN 0.211 nan 8.290 nan 0.000 0.406 212 A N 0.019 122.937 122.820 0.164 0.000 1.972 212 A HA -0.043 4.288 4.320 0.019 0.000 0.219 212 A C 2.226 179.867 177.584 0.094 0.000 1.169 212 A CA 1.783 53.929 52.037 0.181 0.000 0.635 212 A CB -1.508 17.643 19.000 0.251 0.000 0.810 212 A HN 0.659 nan 8.150 nan 0.000 0.446 213 G N 0.126 108.962 108.800 0.060 0.000 2.414 213 G HA2 -0.179 3.792 3.960 0.019 0.000 0.215 213 G HA3 -0.179 3.792 3.960 0.019 0.000 0.215 213 G C 1.512 176.430 174.900 0.029 0.000 1.188 213 G CA 1.053 46.170 45.100 0.029 0.000 0.783 213 G HN 0.454 nan 8.290 nan 0.000 0.537 214 I N 0.686 121.275 120.570 0.032 0.000 2.248 214 I HA -0.169 4.012 4.170 0.019 0.000 0.248 214 I C 2.382 178.518 176.117 0.032 0.000 1.107 214 I CA 0.856 62.173 61.300 0.028 0.000 1.373 214 I CB -0.102 37.916 38.000 0.029 0.000 1.055 214 I HN 0.116 nan 8.210 nan 0.000 0.418 215 L N 0.134 121.382 121.223 0.042 0.000 2.610 215 L HA 0.087 4.438 4.340 0.019 0.000 0.232 215 L C 1.487 178.383 176.870 0.044 0.000 1.149 215 L CA 0.709 55.572 54.840 0.039 0.000 0.872 215 L CB -0.524 41.557 42.059 0.036 0.000 0.992 215 L HN 0.553 nan 8.230 nan 0.000 0.447 216 G N -0.180 108.647 108.800 0.046 0.000 2.138 216 G HA2 -0.164 3.807 3.960 0.019 0.000 0.193 216 G HA3 -0.164 3.807 3.960 0.019 0.000 0.193 216 G C 0.214 175.155 174.900 0.067 0.000 0.998 216 G CA -0.125 45.005 45.100 0.050 0.000 0.668 216 G HN 0.454 nan 8.290 nan 0.000 0.516 217 A N -0.290 122.573 122.820 0.071 0.000 2.293 217 A HA 0.709 5.041 4.320 0.019 0.000 0.302 217 A C 0.764 178.388 177.584 0.067 0.000 1.119 217 A CA 0.282 52.370 52.037 0.086 0.000 0.823 217 A CB 0.679 19.734 19.000 0.091 0.000 1.097 217 A HN 0.112 nan 8.150 nan 0.000 0.491 218 D N 0.035 120.495 120.400 0.099 0.000 2.479 218 D HA 0.252 4.903 4.640 0.019 0.000 0.216 218 D C -0.361 176.016 176.300 0.129 0.000 1.110 218 D CA 0.722 54.770 54.000 0.081 0.000 0.841 218 D CB 0.471 41.386 40.800 0.192 0.000 1.040 218 D HN 0.447 nan 8.370 nan 0.000 0.505 219 L N 0.731 122.022 121.223 0.115 0.000 2.434 219 L HA 0.501 4.853 4.340 0.019 0.000 0.260 219 L C -0.748 176.039 176.870 -0.139 0.000 0.983 219 L CA -1.230 53.647 54.840 0.063 0.000 0.820 219 L CB 2.750 44.913 42.059 0.172 0.000 1.361 219 L HN -0.300 nan 8.230 nan 0.000 0.410 220 V N -1.460 118.354 119.914 -0.167 0.000 2.789 220 V HA 1.088 5.219 4.120 0.019 0.000 0.311 220 V C -0.205 175.752 176.094 -0.228 0.000 1.073 220 V CA -0.116 62.050 62.300 -0.223 0.000 0.921 220 V CB 1.367 33.106 31.823 -0.139 0.000 1.009 220 V HN 0.917 nan 8.190 nan 0.000 0.426 221 G N 2.710 111.366 108.800 -0.241 0.000 2.682 221 G HA2 0.587 4.559 3.960 0.019 0.000 0.303 221 G HA3 0.587 4.559 3.960 0.019 0.000 0.303 221 G C -0.811 174.251 174.900 0.270 0.000 1.341 221 G CA -0.780 44.388 45.100 0.115 0.000 0.784 221 G HN 0.736 nan 8.290 nan 0.000 0.497 222 M N 1.396 121.213 119.600 0.362 0.000 2.778 222 M HA 0.365 4.856 4.480 0.019 0.000 0.359 222 M C 0.346 176.861 176.300 0.357 0.000 1.216 222 M CA -0.319 55.189 55.300 0.347 0.000 0.935 222 M CB 0.589 33.392 32.600 0.338 0.000 1.330 222 M HN 0.634 nan 8.290 nan 0.000 0.516 223 S N -2.684 113.227 115.700 0.351 0.000 2.930 223 S HA 0.597 5.079 4.470 0.019 0.000 0.306 223 S C 0.482 175.108 174.600 0.042 0.000 1.238 223 S CA 0.192 58.487 58.200 0.158 0.000 1.000 223 S CB 1.456 64.715 63.200 0.099 0.000 1.342 223 S HN 0.246 nan 8.310 nan 0.000 0.575 224 T N 0.385 114.885 114.554 -0.090 0.000 12.380 224 T HA -0.329 4.032 4.350 0.019 0.000 0.415 224 T C 1.720 176.342 174.700 -0.129 0.000 1.471 224 T CA 3.645 65.643 62.100 -0.170 0.000 2.420 224 T CB -2.889 65.730 68.868 -0.416 0.000 2.818 224 T HN 1.668 nan 8.240 nan 0.000 0.798 225 T N 1.612 116.071 114.554 -0.158 0.000 2.821 225 T HA 0.135 4.496 4.350 0.019 0.000 0.267 225 T C 1.937 176.514 174.700 -0.206 0.000 1.046 225 T CA 1.477 63.363 62.100 -0.356 0.000 1.139 225 T CB -0.539 67.886 68.868 -0.739 0.000 0.871 225 T HN 0.559 nan 8.240 nan 0.000 0.454 226 L N 0.610 121.759 121.223 -0.123 0.000 2.012 226 L HA -0.099 4.252 4.340 0.019 0.000 0.210 226 L C 3.021 179.856 176.870 -0.059 0.000 1.073 226 L CA 1.987 56.781 54.840 -0.076 0.000 0.748 226 L CB -0.676 41.343 42.059 -0.068 0.000 0.891 226 L HN 0.292 nan 8.230 nan 0.000 0.431 227 E N 0.347 120.506 120.200 -0.069 0.000 2.085 227 E HA -0.217 4.144 4.350 0.019 0.000 0.194 227 E C 2.258 178.841 176.600 -0.029 0.000 0.994 227 E CA 1.437 57.802 56.400 -0.057 0.000 0.801 227 E CB -0.317 29.336 29.700 -0.078 0.000 0.743 227 E HN 0.482 nan 8.360 nan 0.000 0.453 228 A N 0.591 123.402 122.820 -0.015 0.000 1.902 228 A HA -0.168 4.163 4.320 0.019 0.000 0.217 228 A C 2.230 179.814 177.584 -0.001 0.000 1.181 228 A CA 1.246 53.276 52.037 -0.011 0.000 0.623 228 A CB -0.603 18.416 19.000 0.031 0.000 0.818 228 A HN 0.182 nan 8.150 nan 0.000 0.443 229 I N -0.331 120.263 120.570 0.041 0.000 2.202 229 I HA -0.250 3.932 4.170 0.019 0.000 0.242 229 I C 3.004 179.159 176.117 0.063 0.000 1.091 229 I CA 0.962 62.297 61.300 0.058 0.000 1.368 229 I CB -0.399 37.636 38.000 0.059 0.000 1.058 229 I HN 0.349 nan 8.210 nan 0.000 0.410 230 A N 0.943 123.789 122.820 0.043 0.000 1.873 230 A HA -0.269 4.063 4.320 0.019 0.000 0.218 230 A C 2.552 180.203 177.584 0.112 0.000 1.193 230 A CA 2.312 54.397 52.037 0.079 0.000 0.629 230 A CB -1.057 17.954 19.000 0.019 0.000 0.826 230 A HN 0.449 nan 8.150 nan 0.000 0.447 231 A N -0.493 122.355 122.820 0.047 0.000 1.865 231 A HA -0.195 4.136 4.320 0.019 0.000 0.217 231 A C 2.249 179.850 177.584 0.028 0.000 1.191 231 A CA 1.616 53.670 52.037 0.028 0.000 0.623 231 A CB -0.539 18.456 19.000 -0.008 0.000 0.826 231 A HN 0.481 nan 8.150 nan 0.000 0.444 232 R N -0.944 119.566 120.500 0.016 0.000 2.091 232 R HA -0.171 4.181 4.340 0.019 0.000 0.238 232 R C 2.178 178.508 176.300 0.051 0.000 1.136 232 R CA 1.527 57.631 56.100 0.007 0.000 0.959 232 R CB -1.002 29.288 30.300 -0.017 0.000 0.856 232 R HN 0.877 nan 8.270 nan 0.000 0.437 233 H N -0.209 118.867 119.070 0.011 0.000 2.456 233 H HA -0.085 4.483 4.556 0.020 0.000 0.296 233 H C 0.899 176.243 175.328 0.027 0.000 1.079 233 H CA 1.112 57.173 56.048 0.023 0.000 1.322 233 H CB 0.224 30.017 29.762 0.051 0.000 1.388 233 H HN 0.139 nan 8.280 nan 0.000 0.538 234 C N 0.817 120.076 119.300 -0.068 0.000 2.673 234 C HA 0.261 4.732 4.460 0.019 0.000 0.274 234 C C 1.723 176.665 174.990 -0.081 0.000 1.276 234 C CA 0.694 59.652 59.018 -0.101 0.000 1.701 234 C CB -0.830 26.935 27.740 0.042 0.000 1.836 234 C HN 0.874 nan 8.230 nan 0.000 0.596 235 G N 0.683 109.439 108.800 -0.073 0.000 2.148 235 G HA2 -0.223 3.748 3.960 0.019 0.000 0.254 235 G HA3 -0.223 3.748 3.960 0.019 0.000 0.254 235 G C -0.185 174.696 174.900 -0.032 0.000 0.981 235 G CA 0.053 45.121 45.100 -0.054 0.000 0.670 235 G HN 0.403 nan 8.290 nan 0.000 0.528 236 L N 0.516 121.725 121.223 -0.023 0.000 2.399 236 L HA 0.539 4.890 4.340 0.019 0.000 0.266 236 L C 0.819 177.675 176.870 -0.023 0.000 1.114 236 L CA -0.413 54.417 54.840 -0.016 0.000 0.804 236 L CB 0.907 42.961 42.059 -0.009 0.000 1.146 236 L HN 0.223 nan 8.230 nan 0.000 0.451 237 E N 0.618 120.808 120.200 -0.017 0.000 2.229 237 E HA 0.402 4.763 4.350 0.019 0.000 0.283 237 E C -1.241 175.350 176.600 -0.015 0.000 1.030 237 E CA -0.386 56.004 56.400 -0.017 0.000 0.836 237 E CB 1.373 31.069 29.700 -0.007 0.000 1.068 237 E HN 0.263 nan 8.360 nan 0.000 0.401 238 V N 4.580 124.481 119.914 -0.022 0.000 2.513 238 V HA 0.353 4.484 4.120 0.019 0.000 0.299 238 V C -0.598 175.545 176.094 0.081 0.000 1.035 238 V CA -0.900 61.404 62.300 0.005 0.000 0.889 238 V CB 1.612 33.407 31.823 -0.047 0.000 0.988 238 V HN 0.464 nan 8.190 nan 0.000 0.440 239 L N 4.026 125.294 121.223 0.074 0.000 2.343 239 L HA 0.904 5.255 4.340 0.019 0.000 0.278 239 L C 0.173 177.058 176.870 0.025 0.000 0.996 239 L CA 0.142 55.014 54.840 0.053 0.000 0.831 239 L CB 1.393 43.441 42.059 -0.019 0.000 1.232 239 L HN 0.722 nan 8.230 nan 0.000 0.413 240 G N 4.625 113.420 108.800 -0.010 0.000 2.417 240 G HA2 0.613 4.584 3.960 0.019 0.000 0.320 240 G HA3 0.613 4.584 3.960 0.019 0.000 0.320 240 G C -1.583 173.163 174.900 -0.256 0.000 1.204 240 G CA -0.443 44.547 45.100 -0.183 0.000 0.923 240 G HN 0.482 nan 8.290 nan 0.000 0.466 241 V N 1.822 121.562 119.914 -0.290 0.000 2.483 241 V HA 0.524 4.655 4.120 0.019 0.000 0.297 241 V C 0.061 176.032 176.094 -0.205 0.000 1.027 241 V CA -0.724 61.437 62.300 -0.230 0.000 0.855 241 V CB 1.557 33.237 31.823 -0.238 0.000 0.995 241 V HN 0.736 nan 8.190 nan 0.000 0.424 242 S N 4.644 120.341 115.700 -0.004 0.000 2.651 242 S HA 0.684 5.166 4.470 0.019 0.000 0.291 242 S C -0.623 174.180 174.600 0.337 0.000 1.141 242 S CA -0.586 57.703 58.200 0.147 0.000 1.027 242 S CB 1.626 64.940 63.200 0.191 0.000 1.043 242 S HN 0.636 nan 8.310 nan 0.000 0.530 243 L N 3.119 124.606 121.223 0.440 0.000 2.345 243 L HA 0.445 4.797 4.340 0.019 0.000 0.274 243 L C -1.065 175.930 176.870 0.207 0.000 0.999 243 L CA -0.732 54.304 54.840 0.327 0.000 0.849 243 L CB 1.054 43.297 42.059 0.306 0.000 1.220 243 L HN 0.416 nan 8.230 nan 0.000 0.422 244 V N 5.213 125.215 119.914 0.147 0.000 2.452 244 V HA -0.081 4.051 4.120 0.019 0.000 0.286 244 V C 1.545 177.686 176.094 0.078 0.000 0.995 244 V CA 0.619 62.998 62.300 0.130 0.000 1.116 244 V CB 0.612 32.522 31.823 0.146 0.000 0.954 244 V HN 0.878 nan 8.190 nan 0.000 0.473 245 T N 4.404 119.000 114.554 0.071 0.000 2.812 245 T HA -0.031 4.330 4.350 0.019 0.000 0.264 245 T C 0.683 175.373 174.700 -0.017 0.000 1.042 245 T CA 1.587 63.702 62.100 0.025 0.000 1.140 245 T CB -0.169 68.719 68.868 0.032 0.000 0.870 245 T HN 0.930 nan 8.240 nan 0.000 0.445 246 N N -0.932 117.757 118.700 -0.018 0.000 3.521 246 N HA 0.172 4.924 4.740 0.019 0.000 0.228 246 N C -1.684 173.805 175.510 -0.036 0.000 1.328 246 N CA -0.734 52.293 53.050 -0.038 0.000 0.907 246 N CB 0.075 38.516 38.487 -0.077 0.000 1.487 246 N HN -0.032 nan 8.380 nan 0.000 0.503 247 L N 1.235 122.441 121.223 -0.028 0.000 2.514 247 L HA 0.349 4.700 4.340 0.019 0.000 0.280 247 L C 1.340 178.171 176.870 -0.067 0.000 1.223 247 L CA -0.091 54.730 54.840 -0.031 0.000 0.864 247 L CB 0.056 42.098 42.059 -0.028 0.000 1.118 247 L HN 0.833 nan 8.230 nan 0.000 0.494 248 A N 3.186 125.963 122.820 -0.071 0.000 2.475 248 A HA 0.429 4.761 4.320 0.019 0.000 0.239 248 A C 0.590 178.118 177.584 -0.094 0.000 1.087 248 A CA 0.102 52.076 52.037 -0.105 0.000 0.779 248 A CB 0.109 19.051 19.000 -0.096 0.000 1.036 248 A HN 0.875 nan 8.150 nan 0.000 0.506 249 A N -0.280 122.478 122.820 -0.104 0.000 2.531 249 A HA 0.460 4.791 4.320 0.019 0.000 0.236 249 A C 1.775 179.328 177.584 -0.050 0.000 1.062 249 A CA 0.921 52.915 52.037 -0.071 0.000 0.760 249 A CB -0.953 18.013 19.000 -0.056 0.000 0.995 249 A HN 2.777 nan 8.150 nan 0.000 0.501 250 G N 1.207 109.984 108.800 -0.038 0.000 2.220 250 G HA2 -0.296 3.675 3.960 0.019 0.000 0.269 250 G HA3 -0.296 3.675 3.960 0.019 0.000 0.269 250 G C 0.860 175.740 174.900 -0.034 0.000 0.977 250 G CA 0.625 45.707 45.100 -0.030 0.000 0.634 250 G HN 0.617 nan 8.290 nan 0.000 0.539 251 I N 1.793 122.338 120.570 -0.042 0.000 2.133 251 I HA 0.021 4.203 4.170 0.019 0.000 0.238 251 I C 2.113 178.207 176.117 -0.040 0.000 1.074 251 I CA 1.849 63.123 61.300 -0.044 0.000 1.342 251 I CB -1.386 36.582 38.000 -0.053 0.000 1.053 251 I HN 0.577 nan 8.210 nan 0.000 0.404 252 S N 2.678 118.357 115.700 -0.036 0.000 2.513 252 S HA 0.251 4.732 4.470 0.019 0.000 0.276 252 S C -1.048 173.538 174.600 -0.024 0.000 1.254 252 S CA -1.102 57.080 58.200 -0.029 0.000 1.053 252 S CB 1.624 64.809 63.200 -0.025 0.000 0.958 252 S HN 0.054 nan 8.310 nan 0.000 0.491 253 P HA -0.060 nan 4.420 nan 0.000 0.215 253 P C 0.341 177.633 177.300 -0.014 0.000 1.153 253 P CA 1.085 64.175 63.100 -0.017 0.000 0.853 253 P CB -0.279 31.412 31.700 -0.015 0.000 0.788 254 T N 2.855 117.401 114.554 -0.014 0.000 2.910 254 T HA 0.373 4.734 4.350 0.019 0.000 0.323 254 T C -2.413 172.280 174.700 -0.013 0.000 1.091 254 T CA -1.266 60.827 62.100 -0.011 0.000 0.960 254 T CB 0.603 69.465 68.868 -0.010 0.000 1.024 254 T HN 0.027 nan 8.240 nan 0.000 0.509 255 P HA 0.178 nan 4.420 nan 0.000 0.269 255 P C -0.184 177.110 177.300 -0.010 0.000 1.215 255 P CA -0.590 62.503 63.100 -0.012 0.000 0.780 255 P CB 0.426 32.122 31.700 -0.007 0.000 0.898 256 L N -0.453 120.760 121.223 -0.016 0.000 2.334 256 L HA 0.586 4.938 4.340 0.019 0.000 0.277 256 L C 0.443 177.307 176.870 -0.010 0.000 1.075 256 L CA -0.809 54.019 54.840 -0.020 0.000 0.804 256 L CB 1.075 43.113 42.059 -0.035 0.000 1.174 256 L HN 0.364 nan 8.230 nan 0.000 0.438 257 S N 0.246 115.945 115.700 -0.001 0.000 2.606 257 S HA -0.006 4.475 4.470 0.019 0.000 0.257 257 S C 0.912 175.527 174.600 0.026 0.000 1.327 257 S CA 0.040 58.258 58.200 0.029 0.000 0.984 257 S CB 0.441 63.655 63.200 0.023 0.000 0.941 257 S HN 0.823 nan 8.310 nan 0.000 0.576 258 H N 0.584 119.650 119.070 -0.007 0.000 2.462 258 H HA 0.196 4.763 4.556 0.019 0.000 0.292 258 H C 2.221 177.547 175.328 -0.004 0.000 1.049 258 H CA 1.582 57.627 56.048 -0.005 0.000 1.334 258 H CB -0.717 29.046 29.762 0.001 0.000 1.404 258 H HN 0.746 nan 8.280 nan 0.000 0.544 259 A N 0.459 123.292 122.820 0.022 0.000 1.933 259 A HA -0.170 4.161 4.320 0.019 0.000 0.218 259 A C 2.157 179.711 177.584 -0.049 0.000 1.175 259 A CA 1.743 53.776 52.037 -0.007 0.000 0.628 259 A CB -0.248 18.759 19.000 0.011 0.000 0.814 259 A HN 0.553 nan 8.150 nan 0.000 0.444 260 E N -0.549 119.617 120.200 -0.056 0.000 2.107 260 E HA -0.081 4.281 4.350 0.019 0.000 0.191 260 E C 1.981 178.523 176.600 -0.097 0.000 0.982 260 E CA 1.062 57.425 56.400 -0.061 0.000 0.809 260 E CB -0.203 29.470 29.700 -0.045 0.000 0.756 260 E HN 0.387 nan 8.360 nan 0.000 0.459 261 V N 1.589 121.403 119.914 -0.167 0.000 2.229 261 V HA -0.263 3.869 4.120 0.019 0.000 0.243 261 V C 2.287 178.271 176.094 -0.183 0.000 1.042 261 V CA 1.556 63.731 62.300 -0.209 0.000 1.000 261 V CB -0.361 31.240 31.823 -0.370 0.000 0.637 261 V HN 0.292 nan 8.190 nan 0.000 0.446 262 I N -0.079 120.356 120.570 -0.225 0.000 2.248 262 I HA -0.336 3.845 4.170 0.019 0.000 0.248 262 I C 2.576 178.647 176.117 -0.077 0.000 1.107 262 I CA 2.131 63.359 61.300 -0.120 0.000 1.373 262 I CB -0.246 37.715 38.000 -0.065 0.000 1.055 262 I HN 0.495 nan 8.210 nan 0.000 0.418 263 E N 0.927 121.084 120.200 -0.073 0.000 2.047 263 E HA -0.196 4.165 4.350 0.019 0.000 0.191 263 E C 2.205 178.772 176.600 -0.055 0.000 0.987 263 E CA 1.322 57.691 56.400 -0.052 0.000 0.799 263 E CB -0.074 29.601 29.700 -0.042 0.000 0.752 263 E HN 0.454 nan 8.360 nan 0.000 0.449 264 A N 0.301 123.085 122.820 -0.060 0.000 2.015 264 A HA -0.037 4.294 4.320 0.019 0.000 0.219 264 A C 2.279 179.823 177.584 -0.067 0.000 1.163 264 A CA 1.489 53.493 52.037 -0.055 0.000 0.646 264 A CB -0.893 18.077 19.000 -0.049 0.000 0.806 264 A HN 0.438 nan 8.150 nan 0.000 0.448 265 G N -1.041 107.715 108.800 -0.075 0.000 2.403 265 G HA2 -0.140 3.832 3.960 0.019 0.000 0.216 265 G HA3 -0.140 3.832 3.960 0.019 0.000 0.216 265 G C 1.593 176.437 174.900 -0.094 0.000 1.154 265 G CA 0.853 45.902 45.100 -0.085 0.000 0.784 265 G HN 0.597 nan 8.290 nan 0.000 0.538 266 Q N 0.069 119.825 119.800 -0.073 0.000 2.123 266 Q HA 0.135 4.486 4.340 0.019 0.000 0.199 266 Q C 2.953 178.909 176.000 -0.073 0.000 0.966 266 Q CA 0.977 56.739 55.803 -0.068 0.000 0.845 266 Q CB -0.193 28.517 28.738 -0.047 0.000 0.907 266 Q HN 0.444 nan 8.270 nan 0.000 0.439 267 A N 0.871 123.652 122.820 -0.065 0.000 2.024 267 A HA -0.130 4.201 4.320 0.019 0.000 0.220 267 A C 2.134 179.671 177.584 -0.079 0.000 1.164 267 A CA 1.579 53.580 52.037 -0.061 0.000 0.643 267 A CB -0.542 18.429 19.000 -0.049 0.000 0.806 267 A HN 0.389 nan 8.150 nan 0.000 0.451 268 A N -0.742 122.015 122.820 -0.105 0.000 2.123 268 A HA 0.333 4.664 4.320 0.019 0.000 0.214 268 A C 2.229 179.704 177.584 -0.182 0.000 1.152 268 A CA 1.247 53.200 52.037 -0.141 0.000 0.728 268 A CB -1.053 17.846 19.000 -0.167 0.000 0.814 268 A HN 0.658 nan 8.150 nan 0.000 0.464 269 G N 1.660 110.361 108.800 -0.164 0.000 2.599 269 G HA2 -0.279 3.692 3.960 0.019 0.000 0.219 269 G HA3 -0.279 3.692 3.960 0.019 0.000 0.219 269 G C 0.158 174.978 174.900 -0.133 0.000 1.193 269 G CA 1.415 46.416 45.100 -0.164 0.000 0.778 269 G HN 0.536 nan 8.290 nan 0.000 0.589 270 P HA -0.179 nan 4.420 nan 0.000 0.216 270 P C 1.730 178.987 177.300 -0.070 0.000 1.153 270 P CA 1.553 64.612 63.100 -0.067 0.000 0.858 270 P CB -0.151 31.518 31.700 -0.051 0.000 0.789 271 R N 0.702 121.150 120.500 -0.088 0.000 2.075 271 R HA -0.074 4.278 4.340 0.019 0.000 0.232 271 R C 2.665 178.911 176.300 -0.091 0.000 1.126 271 R CA 1.594 57.647 56.100 -0.079 0.000 0.963 271 R CB -0.624 29.627 30.300 -0.081 0.000 0.858 271 R HN 0.203 nan 8.270 nan 0.000 0.435 272 I N -0.545 119.919 120.570 -0.176 0.000 2.353 272 I HA -0.115 4.066 4.170 0.019 0.000 0.248 272 I C 2.173 178.252 176.117 -0.064 0.000 1.119 272 I CA 1.525 62.704 61.300 -0.201 0.000 1.417 272 I CB -0.849 36.731 38.000 -0.701 0.000 1.078 272 I HN 0.143 nan 8.210 nan 0.000 0.421 273 S N 2.499 118.151 115.700 -0.081 0.000 2.382 273 S HA -0.080 4.401 4.470 0.019 0.000 0.228 273 S C 2.299 176.905 174.600 0.010 0.000 1.027 273 S CA 1.020 59.214 58.200 -0.010 0.000 0.991 273 S CB -0.738 62.446 63.200 -0.026 0.000 0.823 273 S HN 0.591 nan 8.310 nan 0.000 0.469 274 A N 1.746 124.561 122.820 -0.007 0.000 1.930 274 A HA 0.163 4.494 4.320 0.019 0.000 0.217 274 A C 2.203 179.798 177.584 0.019 0.000 1.175 274 A CA 1.330 53.369 52.037 0.003 0.000 0.627 274 A CB -0.859 18.137 19.000 -0.007 0.000 0.815 274 A HN 0.511 nan 8.150 nan 0.000 0.443 275 L N 0.100 121.339 121.223 0.026 0.000 1.989 275 L HA -0.172 4.179 4.340 0.019 0.000 0.211 275 L C 2.338 179.251 176.870 0.071 0.000 1.071 275 L CA 1.924 56.794 54.840 0.050 0.000 0.749 275 L CB -0.560 41.544 42.059 0.075 0.000 0.890 275 L HN 0.419 nan 8.230 nan 0.000 0.431 276 L N -0.755 120.535 121.223 0.110 0.000 1.994 276 L HA -0.202 4.150 4.340 0.019 0.000 0.208 276 L C 2.737 179.642 176.870 0.058 0.000 1.071 276 L CA 1.301 56.203 54.840 0.104 0.000 0.745 276 L CB -1.194 40.957 42.059 0.154 0.000 0.892 276 L HN 0.416 nan 8.230 nan 0.000 0.431 277 A N 0.240 123.090 122.820 0.049 0.000 1.903 277 A HA -0.303 4.028 4.320 0.019 0.000 0.219 277 A C 1.917 179.512 177.584 0.019 0.000 1.191 277 A CA 2.474 54.528 52.037 0.028 0.000 0.638 277 A CB -0.731 18.282 19.000 0.021 0.000 0.823 277 A HN 0.391 nan 8.150 nan 0.000 0.451 278 D N -0.310 120.102 120.400 0.020 0.000 2.097 278 D HA -0.098 4.554 4.640 0.019 0.000 0.195 278 D C 1.846 178.154 176.300 0.014 0.000 0.989 278 D CA 1.192 55.201 54.000 0.015 0.000 0.827 278 D CB -0.358 40.451 40.800 0.015 0.000 0.966 278 D HN 0.517 nan 8.370 nan 0.000 0.456 279 I N 0.952 121.534 120.570 0.019 0.000 2.208 279 I HA -0.299 3.882 4.170 0.019 0.000 0.245 279 I C 2.376 178.498 176.117 0.010 0.000 1.097 279 I CA 1.130 62.438 61.300 0.013 0.000 1.363 279 I CB -0.238 37.770 38.000 0.014 0.000 1.051 279 I HN -0.053 nan 8.210 nan 0.000 0.413 280 A N 0.675 123.503 122.820 0.013 0.000 1.978 280 A HA -0.234 4.097 4.320 0.019 0.000 0.220 280 A C 2.224 179.808 177.584 0.000 0.000 1.170 280 A CA 1.673 53.715 52.037 0.008 0.000 0.636 280 A CB -0.452 18.554 19.000 0.010 0.000 0.810 280 A HN 0.382 nan 8.150 nan 0.000 0.448 281 K N -1.983 118.416 120.400 -0.001 0.000 2.432 281 K HA 0.164 4.496 4.320 0.019 0.000 0.196 281 K C 0.464 177.063 176.600 -0.002 0.000 1.038 281 K CA 0.392 56.675 56.287 -0.006 0.000 0.986 281 K CB 0.042 32.538 32.500 -0.006 0.000 0.782 281 K HN 0.380 nan 8.250 nan 0.000 0.485 282 R N 0.000 120.501 120.500 0.002 0.000 2.786 282 R HA 0.000 4.351 4.340 0.019 0.000 0.208 282 R CA 0.000 56.102 56.100 0.004 0.000 0.921 282 R CB 0.000 30.302 30.300 0.003 0.000 0.687 282 R HN 0.000 nan 8.270 nan 0.000 0.535