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 2cn1_1_A DATA FIRST_RESID 14 DATA SEQUENCE NPTRVEEIIC GLIKGGAAKL QIITDFDMTL SRFSYKGKRC PTCHNIIDNC DATA SEQUENCE KLVTDECRKK LLQLKEKYYA IEVDPVLTVE EKYPYMVEWY TKSHGLLVQQ DATA SEQUENCE ALPKAKLKEI VAESDVMLKE GYENFFDKLQ QHSIPVFIFS AGIGDVLEEV DATA SEQUENCE IRQAGVYHPN VKVVSNFMDF DETGVLKGFK GELIHVFNKH DGALRNTEYF DATA SEQUENCE NQLKDNSNII LLGDSQGDLR MADGVANVEH ILKIGYLNDR VDELLEKYMD DATA SEQUENCE SYDIVLVQDE SLEVANSILQ KIL 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 14 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.518 175.510 0.014 0.000 1.280 14 N CA 0.000 53.059 53.050 0.015 0.000 0.885 14 N CB 0.000 38.495 38.487 0.014 0.000 1.341 15 P HA -0.010 nan 4.420 nan 0.000 0.220 15 P C 0.858 178.161 177.300 0.005 0.000 1.148 15 P CA 1.100 64.204 63.100 0.007 0.000 0.803 15 P CB 0.365 32.068 31.700 0.004 0.000 0.782 16 T N -0.744 113.814 114.554 0.006 0.000 2.737 16 T HA -0.117 4.224 4.350 -0.014 0.000 0.265 16 T C 1.908 176.611 174.700 0.006 0.000 1.038 16 T CA 1.071 63.174 62.100 0.005 0.000 1.144 16 T CB -0.372 68.499 68.868 0.006 0.000 0.866 16 T HN 0.101 nan 8.240 nan 0.000 0.434 17 R N 0.658 121.164 120.500 0.010 0.000 2.083 17 R HA -0.095 4.237 4.340 -0.014 0.000 0.237 17 R C 2.346 178.654 176.300 0.013 0.000 1.137 17 R CA 1.266 57.375 56.100 0.015 0.000 0.951 17 R CB -0.618 29.693 30.300 0.019 0.000 0.851 17 R HN 0.211 nan 8.270 nan 0.000 0.434 18 V N 1.538 121.460 119.914 0.013 0.000 2.324 18 V HA -0.251 3.861 4.120 -0.014 0.000 0.250 18 V C 2.263 178.355 176.094 -0.002 0.000 1.060 18 V CA 1.958 64.265 62.300 0.010 0.000 1.042 18 V CB -0.460 31.370 31.823 0.011 0.000 0.650 18 V HN 0.401 nan 8.190 nan 0.000 0.450 19 E N -0.243 119.953 120.200 -0.006 0.000 2.107 19 E HA -0.212 4.130 4.350 -0.014 0.000 0.191 19 E C 2.229 178.811 176.600 -0.029 0.000 0.982 19 E CA 1.021 57.411 56.400 -0.016 0.000 0.809 19 E CB -0.104 29.590 29.700 -0.011 0.000 0.756 19 E HN 0.688 nan 8.360 nan 0.000 0.459 20 E N 0.660 120.848 120.200 -0.020 0.000 2.070 20 E HA -0.182 4.160 4.350 -0.014 0.000 0.197 20 E C 2.140 178.695 176.600 -0.075 0.000 1.004 20 E CA 1.121 57.505 56.400 -0.028 0.000 0.805 20 E CB -0.117 29.586 29.700 0.005 0.000 0.744 20 E HN 0.200 nan 8.360 nan 0.000 0.451 21 I N 0.409 120.949 120.570 -0.049 0.000 2.113 21 I HA -0.301 3.861 4.170 -0.014 0.000 0.238 21 I C 2.263 178.290 176.117 -0.149 0.000 1.070 21 I CA 1.155 62.410 61.300 -0.075 0.000 1.332 21 I CB -0.292 37.713 38.000 0.008 0.000 1.044 21 I HN 0.129 nan 8.210 nan 0.000 0.402 22 I N 0.103 120.624 120.570 -0.081 0.000 2.208 22 I HA -0.366 3.796 4.170 -0.014 0.000 0.245 22 I C 2.647 178.700 176.117 -0.107 0.000 1.097 22 I CA 1.256 62.513 61.300 -0.072 0.000 1.363 22 I CB -0.473 37.506 38.000 -0.035 0.000 1.051 22 I HN 0.420 nan 8.210 nan 0.000 0.413 23 C N 0.790 120.020 119.300 -0.117 0.000 2.429 23 C HA -0.123 4.329 4.460 -0.014 0.000 0.277 23 C C 3.005 177.880 174.990 -0.191 0.000 1.262 23 C CA 1.010 59.957 59.018 -0.117 0.000 1.733 23 C CB -1.814 25.877 27.740 -0.082 0.000 2.010 23 C HN 0.686 nan 8.230 nan 0.000 0.483 24 G N 0.803 109.361 108.800 -0.403 0.000 2.491 24 G HA2 -0.213 3.739 3.960 -0.014 0.000 0.218 24 G HA3 -0.213 3.739 3.960 -0.014 0.000 0.218 24 G C 1.507 176.208 174.900 -0.331 0.000 1.180 24 G CA 0.979 45.633 45.100 -0.743 0.000 0.774 24 G HN 0.542 nan 8.290 nan 0.000 0.562 25 L N 0.106 121.186 121.223 -0.237 0.000 2.012 25 L HA -0.094 4.238 4.340 -0.014 0.000 0.210 25 L C 2.899 179.742 176.870 -0.045 0.000 1.073 25 L CA 0.929 55.727 54.840 -0.070 0.000 0.748 25 L CB -0.509 41.530 42.059 -0.035 0.000 0.891 25 L HN 0.189 nan 8.230 nan 0.000 0.431 26 I N -0.159 120.376 120.570 -0.058 0.000 2.163 26 I HA -0.322 3.840 4.170 -0.014 0.000 0.243 26 I C 2.622 178.723 176.117 -0.026 0.000 1.085 26 I CA 1.509 62.786 61.300 -0.039 0.000 1.347 26 I CB -0.342 37.634 38.000 -0.039 0.000 1.044 26 I HN 0.221 nan 8.210 nan 0.000 0.408 27 K N 0.662 121.043 120.400 -0.031 0.000 2.074 27 K HA -0.165 4.147 4.320 -0.014 0.000 0.209 27 K C 2.169 178.777 176.600 0.014 0.000 1.048 27 K CA 1.610 57.894 56.287 -0.006 0.000 0.926 27 K CB -0.589 31.912 32.500 0.001 0.000 0.713 27 K HN 0.484 nan 8.250 nan 0.000 0.444 28 G N 0.777 109.592 108.800 0.024 0.000 2.432 28 G HA2 0.006 3.958 3.960 -0.014 0.000 0.219 28 G HA3 0.006 3.958 3.960 -0.014 0.000 0.219 28 G C 0.794 175.708 174.900 0.023 0.000 1.135 28 G CA 0.664 45.788 45.100 0.039 0.000 0.767 28 G HN 0.562 nan 8.290 nan 0.000 0.550 29 G N -0.542 108.262 108.800 0.007 0.000 2.692 29 G HA2 0.102 4.054 3.960 -0.014 0.000 0.248 29 G HA3 0.102 4.054 3.960 -0.014 0.000 0.248 29 G C 1.280 176.180 174.900 0.001 0.000 1.340 29 G CA 1.027 46.125 45.100 -0.003 0.000 0.896 29 G HN 1.248 nan 8.290 nan 0.000 0.570 30 A N -0.899 121.922 122.820 0.002 0.000 1.908 30 A HA 0.218 4.530 4.320 -0.014 0.000 0.218 30 A C 3.042 180.649 177.584 0.039 0.000 1.181 30 A CA 3.635 55.685 52.037 0.021 0.000 0.627 30 A CB -1.046 18.004 19.000 0.083 0.000 0.818 30 A HN 2.442 nan 8.150 nan 0.000 0.445 31 A N -0.932 121.912 122.820 0.039 0.000 2.076 31 A HA -0.113 4.199 4.320 -0.014 0.000 0.220 31 A C 1.879 179.481 177.584 0.031 0.000 1.160 31 A CA 1.655 53.713 52.037 0.035 0.000 0.653 31 A CB -0.219 18.799 19.000 0.029 0.000 0.801 31 A HN 0.490 nan 8.150 nan 0.000 0.455 32 K N -1.526 118.894 120.400 0.033 0.000 2.413 32 K HA 0.283 4.595 4.320 -0.014 0.000 0.204 32 K C -0.596 176.031 176.600 0.045 0.000 1.041 32 K CA -0.315 55.994 56.287 0.036 0.000 1.082 32 K CB 0.329 32.854 32.500 0.042 0.000 0.871 32 K HN 0.383 nan 8.250 nan 0.000 0.535 33 L N 2.351 123.600 121.223 0.045 0.000 2.325 33 L HA 0.201 4.533 4.340 -0.014 0.000 0.279 33 L C -0.593 176.319 176.870 0.071 0.000 1.054 33 L CA -0.001 54.871 54.840 0.054 0.000 0.804 33 L CB 1.145 43.225 42.059 0.036 0.000 1.200 33 L HN 0.129 nan 8.230 nan 0.000 0.436 34 Q N 4.089 123.947 119.800 0.096 0.000 2.456 34 Q HA 0.623 4.955 4.340 -0.014 0.000 0.284 34 Q C -1.784 174.319 176.000 0.172 0.000 1.061 34 Q CA -1.011 54.876 55.803 0.141 0.000 0.799 34 Q CB 2.225 31.065 28.738 0.169 0.000 1.445 34 Q HN 0.451 nan 8.270 nan 0.000 0.411 35 I N 2.204 122.907 120.570 0.222 0.000 2.465 35 I HA 0.502 4.664 4.170 -0.014 0.000 0.291 35 I C -0.582 175.751 176.117 0.361 0.000 1.014 35 I CA -0.891 60.560 61.300 0.251 0.000 1.093 35 I CB 1.431 39.553 38.000 0.203 0.000 1.267 35 I HN 0.699 nan 8.210 nan 0.000 0.431 36 I N 4.370 125.157 120.570 0.362 0.000 2.465 36 I HA 0.522 4.684 4.170 -0.014 0.000 0.291 36 I C -0.032 176.318 176.117 0.388 0.000 1.014 36 I CA -0.287 61.288 61.300 0.460 0.000 1.093 36 I CB 2.354 40.626 38.000 0.454 0.000 1.267 36 I HN 0.561 nan 8.210 nan 0.000 0.431 37 T N 3.342 118.131 114.554 0.392 0.000 2.982 37 T HA 0.221 4.563 4.350 -0.014 0.000 0.321 37 T C -1.217 173.644 174.700 0.269 0.000 1.229 37 T CA -0.626 61.657 62.100 0.305 0.000 1.044 37 T CB 1.745 70.780 68.868 0.278 0.000 1.184 37 T HN 0.577 nan 8.240 nan 0.000 0.477 38 D N 1.287 121.811 120.400 0.207 0.000 2.398 38 D HA 0.318 4.950 4.640 -0.014 0.000 0.247 38 D C 0.267 176.659 176.300 0.153 0.000 1.227 38 D CA -0.481 53.609 54.000 0.151 0.000 0.980 38 D CB 0.927 41.789 40.800 0.103 0.000 1.106 38 D HN 0.450 nan 8.370 nan 0.000 0.493 39 F N 0.135 120.074 119.950 -0.018 0.000 2.539 39 F HA 0.140 4.659 4.527 -0.013 0.000 0.277 39 F C 0.428 176.184 175.800 -0.073 0.000 0.925 39 F CA -0.144 57.830 58.000 -0.043 0.000 1.193 39 F CB 0.221 39.179 39.000 -0.069 0.000 1.128 39 F HN 0.113 nan 8.300 nan 0.000 0.740 40 D N 3.478 123.916 120.400 0.062 0.000 2.417 40 D HA 0.115 4.747 4.640 -0.014 0.000 0.250 40 D C 0.722 176.950 176.300 -0.120 0.000 1.166 40 D CA 0.824 54.790 54.000 -0.057 0.000 0.881 40 D CB 0.970 41.814 40.800 0.073 0.000 1.164 40 D HN 0.401 nan 8.370 nan 0.000 0.467 41 M N 0.601 120.083 119.600 -0.196 0.000 2.939 41 M HA -0.232 4.239 4.480 -0.014 0.000 0.194 41 M C 0.774 176.911 176.300 -0.272 0.000 0.617 41 M CA 0.971 56.197 55.300 -0.124 0.000 0.734 41 M CB -2.726 29.920 32.600 0.077 0.000 2.637 41 M HN 0.341 nan 8.290 nan 0.000 0.316 42 T N -0.661 113.675 114.554 -0.363 0.000 3.114 42 T HA 0.372 4.714 4.350 -0.014 0.000 0.240 42 T C 1.863 176.202 174.700 -0.602 0.000 0.983 42 T CA 0.757 62.574 62.100 -0.471 0.000 1.151 42 T CB 0.453 69.220 68.868 -0.168 0.000 0.974 42 T HN 0.412 nan 8.240 nan 0.000 0.442 43 L N 1.434 122.325 121.223 -0.553 0.000 2.425 43 L HA 0.301 4.632 4.340 -0.014 0.000 0.215 43 L C 1.312 177.833 176.870 -0.581 0.000 1.065 43 L CA 0.009 54.534 54.840 -0.525 0.000 0.842 43 L CB 0.033 41.871 42.059 -0.369 0.000 1.033 43 L HN 0.225 nan 8.230 nan 0.000 0.474 44 S N 0.076 115.321 115.700 -0.758 0.000 2.652 44 S HA 0.406 4.868 4.470 -0.014 0.000 0.270 44 S C 0.146 174.536 174.600 -0.351 0.000 1.243 44 S CA -0.782 57.090 58.200 -0.547 0.000 0.999 44 S CB 1.313 64.179 63.200 -0.557 0.000 0.973 44 S HN 0.086 nan 8.310 nan 0.000 0.544 45 R N 0.228 120.585 120.500 -0.239 0.000 2.410 45 R HA 0.287 4.618 4.340 -0.014 0.000 0.288 45 R C 0.496 176.763 176.300 -0.056 0.000 1.051 45 R CA -0.356 55.667 56.100 -0.129 0.000 1.021 45 R CB 0.457 30.700 30.300 -0.094 0.000 1.032 45 R HN 0.807 nan 8.270 nan 0.000 0.481 46 F N 1.344 121.229 119.950 -0.108 0.000 2.098 46 F HA -0.125 4.393 4.527 -0.014 0.000 0.294 46 F C 0.912 176.696 175.800 -0.027 0.000 1.107 46 F CA 1.200 59.160 58.000 -0.066 0.000 1.234 46 F CB 0.324 39.294 39.000 -0.050 0.000 1.002 46 F HN 0.531 nan 8.300 nan 0.000 0.472 47 S N -1.997 113.816 115.700 0.189 0.000 2.618 47 S HA 0.504 4.966 4.470 -0.014 0.000 0.277 47 S C -1.722 172.995 174.600 0.196 0.000 1.138 47 S CA -0.582 57.687 58.200 0.116 0.000 0.844 47 S CB 2.267 65.583 63.200 0.193 0.000 1.127 47 S HN 0.243 nan 8.310 nan 0.000 0.474 48 Y N 0.957 121.255 120.300 -0.003 0.000 2.442 48 Y HA 0.454 4.996 4.550 -0.013 0.000 0.330 48 Y C -0.578 175.321 175.900 -0.001 0.000 1.100 48 Y CA -0.894 57.205 58.100 -0.001 0.000 1.034 48 Y CB 1.182 39.632 38.460 -0.016 0.000 1.285 48 Y HN 0.865 nan 8.280 nan 0.000 0.440 49 K N 4.472 124.504 120.400 -0.614 0.000 3.071 49 K HA -0.202 4.110 4.320 -0.014 0.000 0.262 49 K C 0.865 177.328 176.600 -0.229 0.000 0.977 49 K CA 1.304 57.278 56.287 -0.522 0.000 0.721 49 K CB -1.711 30.333 32.500 -0.760 0.000 1.293 49 K HN 1.669 nan 8.250 nan 0.000 0.475 50 G N -0.673 108.053 108.800 -0.122 0.000 2.184 50 G HA2 -0.355 3.596 3.960 -0.014 0.000 0.264 50 G HA3 -0.355 3.596 3.960 -0.014 0.000 0.264 50 G C -0.046 174.831 174.900 -0.039 0.000 0.975 50 G CA 0.977 46.042 45.100 -0.059 0.000 0.642 50 G HN 0.393 nan 8.290 nan 0.000 0.536 51 K N -0.252 120.124 120.400 -0.040 0.000 2.270 51 K HA 0.537 4.849 4.320 -0.014 0.000 0.255 51 K C 0.243 176.830 176.600 -0.023 0.000 0.936 51 K CA -1.109 55.164 56.287 -0.025 0.000 0.809 51 K CB 1.617 34.104 32.500 -0.022 0.000 1.131 51 K HN 0.158 nan 8.250 nan 0.000 0.427 52 R N 2.037 122.494 120.500 -0.070 0.000 2.458 52 R HA 0.039 4.370 4.340 -0.014 0.000 0.303 52 R C -0.822 175.378 176.300 -0.167 0.000 1.013 52 R CA 0.108 56.099 56.100 -0.183 0.000 1.026 52 R CB -0.128 30.035 30.300 -0.229 0.000 0.948 52 R HN 0.603 nan 8.270 nan 0.000 0.417 53 C N 7.653 126.832 119.300 -0.202 0.000 2.534 53 C HA 0.439 4.891 4.460 -0.014 0.000 0.385 53 C C -1.804 173.075 174.990 -0.185 0.000 1.264 53 C CA -0.991 57.941 59.018 -0.144 0.000 2.342 53 C CB 0.586 28.257 27.740 -0.115 0.000 2.564 53 C HN 0.760 nan 8.230 nan 0.000 0.603 54 P HA 0.226 nan 4.420 nan 0.000 0.277 54 P C -0.254 176.990 177.300 -0.093 0.000 1.240 54 P CA 0.189 63.226 63.100 -0.105 0.000 0.798 54 P CB 0.519 32.180 31.700 -0.066 0.000 0.979 55 T N -1.432 113.077 114.554 -0.074 0.000 2.874 55 T HA 0.149 4.491 4.350 -0.014 0.000 0.281 55 T C 1.422 176.112 174.700 -0.016 0.000 0.994 55 T CA -0.482 61.601 62.100 -0.028 0.000 1.015 55 T CB -0.132 68.726 68.868 -0.017 0.000 1.028 55 T HN 0.425 nan 8.240 nan 0.000 0.523 56 C N 0.882 120.168 119.300 -0.023 0.000 2.391 56 C HA -0.136 4.316 4.460 -0.014 0.000 0.276 56 C C 2.702 177.599 174.990 -0.155 0.000 1.217 56 C CA 0.928 59.871 59.018 -0.123 0.000 1.766 56 C CB -1.764 25.836 27.740 -0.234 0.000 2.046 56 C HN 0.907 nan 8.230 nan 0.000 0.475 57 H N 0.666 119.686 119.070 -0.083 0.000 2.319 57 H HA -0.117 4.431 4.556 -0.013 0.000 0.299 57 H C 2.005 177.288 175.328 -0.074 0.000 1.092 57 H CA 1.976 57.965 56.048 -0.099 0.000 1.302 57 H CB -0.793 28.852 29.762 -0.196 0.000 1.373 57 H HN 0.678 nan 8.280 nan 0.000 0.497 58 N N 0.508 119.232 118.700 0.039 0.000 2.149 58 N HA -0.112 4.620 4.740 -0.014 0.000 0.188 58 N C 2.054 177.559 175.510 -0.008 0.000 1.019 58 N CA 0.833 53.882 53.050 -0.002 0.000 0.857 58 N CB -0.024 38.442 38.487 -0.035 0.000 0.997 58 N HN 0.231 nan 8.380 nan 0.000 0.426 59 I N 0.743 121.302 120.570 -0.019 0.000 2.113 59 I HA -0.304 3.858 4.170 -0.014 0.000 0.242 59 I C 1.959 178.072 176.117 -0.007 0.000 1.064 59 I CA 1.362 62.649 61.300 -0.022 0.000 1.320 59 I CB -0.363 37.615 38.000 -0.037 0.000 1.028 59 I HN 0.131 nan 8.210 nan 0.000 0.406 60 I N 0.849 121.421 120.570 0.003 0.000 2.202 60 I HA -0.272 3.890 4.170 -0.014 0.000 0.242 60 I C 2.025 178.162 176.117 0.033 0.000 1.091 60 I CA 1.621 62.936 61.300 0.025 0.000 1.368 60 I CB -0.447 37.582 38.000 0.048 0.000 1.058 60 I HN 0.159 nan 8.210 nan 0.000 0.410 61 D N 0.465 120.886 120.400 0.035 0.000 2.182 61 D HA -0.156 4.475 4.640 -0.014 0.000 0.201 61 D C 1.535 177.846 176.300 0.018 0.000 0.986 61 D CA 1.118 55.136 54.000 0.031 0.000 0.847 61 D CB -0.380 40.435 40.800 0.025 0.000 0.942 61 D HN 0.318 nan 8.370 nan 0.000 0.467 62 N N -0.208 118.498 118.700 0.009 0.000 2.236 62 N HA 0.031 4.763 4.740 -0.014 0.000 0.196 62 N C 0.440 175.952 175.510 0.003 0.000 1.114 62 N CA -0.064 52.988 53.050 0.002 0.000 0.859 62 N CB 0.090 38.573 38.487 -0.008 0.000 0.982 62 N HN 0.326 nan 8.380 nan 0.000 0.493 63 C N 0.990 120.295 119.300 0.007 0.000 2.553 63 C HA 0.308 4.759 4.460 -0.014 0.000 0.345 63 C C 1.954 176.949 174.990 0.009 0.000 1.369 63 C CA -0.892 58.130 59.018 0.006 0.000 2.447 63 C CB 0.866 28.610 27.740 0.007 0.000 2.358 63 C HN 0.421 nan 8.230 nan 0.000 0.676 64 K N 0.525 120.929 120.400 0.007 0.000 2.486 64 K HA 0.041 4.353 4.320 -0.014 0.000 0.194 64 K C 0.972 177.578 176.600 0.011 0.000 1.033 64 K CA 1.143 57.434 56.287 0.007 0.000 1.004 64 K CB -0.346 32.156 32.500 0.004 0.000 0.798 64 K HN 0.812 nan 8.250 nan 0.000 0.495 65 L N 1.695 122.926 121.223 0.015 0.000 2.611 65 L HA 0.173 4.505 4.340 -0.014 0.000 0.229 65 L C -0.048 176.838 176.870 0.026 0.000 1.137 65 L CA -0.413 54.439 54.840 0.020 0.000 0.901 65 L CB 0.630 42.703 42.059 0.024 0.000 1.098 65 L HN -0.081 nan 8.230 nan 0.000 0.456 66 V N -0.710 119.219 119.914 0.025 0.000 2.628 66 V HA 0.306 4.418 4.120 -0.014 0.000 0.306 66 V C 0.511 176.619 176.094 0.023 0.000 1.045 66 V CA -0.783 61.535 62.300 0.029 0.000 0.905 66 V CB 1.943 33.786 31.823 0.033 0.000 0.997 66 V HN 0.271 nan 8.190 nan 0.000 0.436 67 T N -0.466 114.102 114.554 0.024 0.000 2.868 67 T HA 0.141 4.482 4.350 -0.014 0.000 0.292 67 T C 0.805 175.516 174.700 0.017 0.000 1.028 67 T CA -0.463 61.648 62.100 0.019 0.000 1.059 67 T CB 0.813 69.693 68.868 0.020 0.000 0.991 67 T HN 0.607 nan 8.240 nan 0.000 0.531 68 D N 0.501 120.909 120.400 0.014 0.000 2.133 68 D HA -0.144 4.488 4.640 -0.014 0.000 0.195 68 D C 1.861 178.169 176.300 0.013 0.000 0.997 68 D CA 1.774 55.781 54.000 0.012 0.000 0.840 68 D CB -0.191 40.614 40.800 0.009 0.000 0.947 68 D HN 0.880 nan 8.370 nan 0.000 0.452 69 E N 0.448 120.657 120.200 0.015 0.000 2.047 69 E HA -0.142 4.200 4.350 -0.014 0.000 0.191 69 E C 2.149 178.761 176.600 0.021 0.000 0.987 69 E CA 1.140 57.550 56.400 0.016 0.000 0.799 69 E CB -0.692 29.018 29.700 0.016 0.000 0.752 69 E HN 0.272 nan 8.360 nan 0.000 0.449 70 C N 0.494 119.808 119.300 0.025 0.000 2.440 70 C HA 0.111 4.563 4.460 -0.014 0.000 0.278 70 C C 2.794 177.802 174.990 0.031 0.000 1.295 70 C CA 1.177 60.213 59.018 0.031 0.000 1.738 70 C CB -1.088 26.673 27.740 0.036 0.000 1.987 70 C HN 0.548 nan 8.230 nan 0.000 0.492 71 R N 0.942 121.458 120.500 0.026 0.000 2.096 71 R HA -0.173 4.158 4.340 -0.014 0.000 0.235 71 R C 2.372 178.684 176.300 0.021 0.000 1.127 71 R CA 2.019 58.133 56.100 0.023 0.000 0.968 71 R CB -0.399 29.911 30.300 0.017 0.000 0.861 71 R HN 0.700 nan 8.270 nan 0.000 0.440 72 K N 0.525 120.936 120.400 0.018 0.000 2.057 72 K HA -0.139 4.173 4.320 -0.014 0.000 0.206 72 K C 1.721 178.333 176.600 0.020 0.000 1.050 72 K CA 1.490 57.786 56.287 0.015 0.000 0.935 72 K CB 0.085 32.592 32.500 0.012 0.000 0.715 72 K HN 0.073 nan 8.250 nan 0.000 0.439 73 K N 0.563 120.979 120.400 0.026 0.000 2.097 73 K HA -0.059 4.253 4.320 -0.014 0.000 0.205 73 K C 2.090 178.716 176.600 0.044 0.000 1.050 73 K CA 1.215 57.522 56.287 0.033 0.000 0.938 73 K CB -0.056 32.466 32.500 0.037 0.000 0.718 73 K HN 0.160 nan 8.250 nan 0.000 0.442 74 L N 0.704 121.954 121.223 0.044 0.000 2.093 74 L HA -0.171 4.160 4.340 -0.014 0.000 0.208 74 L C 2.354 179.262 176.870 0.063 0.000 1.085 74 L CA 0.728 55.602 54.840 0.056 0.000 0.755 74 L CB -0.210 41.876 42.059 0.044 0.000 0.904 74 L HN 0.216 nan 8.230 nan 0.000 0.435 75 L N -0.745 120.502 121.223 0.040 0.000 2.109 75 L HA -0.226 4.105 4.340 -0.014 0.000 0.207 75 L C 2.598 179.483 176.870 0.024 0.000 1.086 75 L CA 1.329 56.188 54.840 0.031 0.000 0.760 75 L CB -0.095 41.972 42.059 0.013 0.000 0.910 75 L HN 0.245 nan 8.230 nan 0.000 0.437 76 Q N -0.487 119.324 119.800 0.019 0.000 2.084 76 Q HA -0.230 4.102 4.340 -0.014 0.000 0.202 76 Q C 2.291 178.291 176.000 0.001 0.000 0.978 76 Q CA 1.863 57.667 55.803 0.002 0.000 0.844 76 Q CB -0.209 28.531 28.738 0.004 0.000 0.898 76 Q HN 0.536 nan 8.270 nan 0.000 0.426 77 L N 0.443 121.695 121.223 0.048 0.000 1.989 77 L HA -0.278 4.053 4.340 -0.014 0.000 0.211 77 L C 2.489 179.345 176.870 -0.023 0.000 1.071 77 L CA 1.553 56.450 54.840 0.095 0.000 0.749 77 L CB -0.383 41.760 42.059 0.141 0.000 0.890 77 L HN 0.188 nan 8.230 nan 0.000 0.431 78 K N 0.026 120.463 120.400 0.061 0.000 2.063 78 K HA -0.244 4.068 4.320 -0.014 0.000 0.208 78 K C 2.058 178.622 176.600 -0.059 0.000 1.048 78 K CA 1.869 58.210 56.287 0.090 0.000 0.928 78 K CB -0.043 32.585 32.500 0.213 0.000 0.713 78 K HN 0.472 nan 8.250 nan 0.000 0.442 79 E N 0.526 120.700 120.200 -0.043 0.000 2.106 79 E HA -0.268 4.074 4.350 -0.014 0.000 0.192 79 E C 1.977 178.498 176.600 -0.132 0.000 0.984 79 E CA 1.199 57.570 56.400 -0.047 0.000 0.806 79 E CB -0.161 29.520 29.700 -0.032 0.000 0.750 79 E HN 0.238 nan 8.360 nan 0.000 0.458 80 K N 0.035 120.305 120.400 -0.217 0.000 2.001 80 K HA -0.156 4.156 4.320 -0.014 0.000 0.208 80 K C 1.911 178.189 176.600 -0.536 0.000 1.048 80 K CA 1.487 57.552 56.287 -0.370 0.000 0.932 80 K CB -0.222 31.999 32.500 -0.465 0.000 0.715 80 K HN 0.179 nan 8.250 nan 0.000 0.437 81 Y N -0.959 118.950 120.300 -0.652 0.000 2.395 81 Y HA -0.133 4.409 4.550 -0.013 0.000 0.293 81 Y C 2.122 177.460 175.900 -0.936 0.000 1.123 81 Y CA 0.946 58.478 58.100 -0.947 0.000 1.227 81 Y CB -0.177 37.297 38.460 -1.643 0.000 1.012 81 Y HN 0.206 nan 8.280 nan 0.000 0.552 82 Y N 0.510 120.362 120.300 -0.748 0.000 2.145 82 Y HA -0.242 4.299 4.550 -0.014 0.000 0.286 82 Y C 2.421 178.241 175.900 -0.132 0.000 1.145 82 Y CA 1.173 59.107 58.100 -0.276 0.000 1.148 82 Y CB -0.664 37.776 38.460 -0.034 0.000 0.981 82 Y HN 0.038 nan 8.280 nan 0.000 0.507 83 A N 0.222 122.910 122.820 -0.218 0.000 1.978 83 A HA -0.192 4.120 4.320 -0.014 0.000 0.220 83 A C 2.278 179.706 177.584 -0.261 0.000 1.170 83 A CA 2.059 53.955 52.037 -0.236 0.000 0.636 83 A CB -1.126 17.778 19.000 -0.159 0.000 0.810 83 A HN 0.600 nan 8.150 nan 0.000 0.448 84 I N -1.054 119.349 120.570 -0.277 0.000 2.286 84 I HA -0.197 3.964 4.170 -0.014 0.000 0.245 84 I C 2.507 178.569 176.117 -0.091 0.000 1.104 84 I CA 1.387 62.551 61.300 -0.226 0.000 1.397 84 I CB -0.297 37.510 38.000 -0.322 0.000 1.072 84 I HN 0.467 nan 8.210 nan 0.000 0.417 85 E N 0.859 121.032 120.200 -0.046 0.000 2.114 85 E HA -0.229 4.112 4.350 -0.014 0.000 0.199 85 E C 1.609 178.218 176.600 0.014 0.000 1.008 85 E CA 1.993 58.458 56.400 0.109 0.000 0.810 85 E CB 0.144 29.948 29.700 0.174 0.000 0.739 85 E HN 0.431 nan 8.360 nan 0.000 0.456 86 V N -0.918 118.864 119.914 -0.220 0.000 3.099 86 V HA 0.202 4.314 4.120 -0.014 0.000 0.356 86 V C 0.071 176.100 176.094 -0.109 0.000 1.364 86 V CA -0.449 61.746 62.300 -0.176 0.000 1.229 86 V CB 0.214 31.839 31.823 -0.329 0.000 1.227 86 V HN -0.020 nan 8.190 nan 0.000 0.493 87 D N 3.057 123.407 120.400 -0.084 0.000 2.383 87 D HA 0.213 4.844 4.640 -0.014 0.000 0.252 87 D C -1.130 175.152 176.300 -0.031 0.000 1.166 87 D CA -1.364 52.595 54.000 -0.069 0.000 0.879 87 D CB 2.329 43.080 40.800 -0.082 0.000 1.164 87 D HN 0.249 nan 8.370 nan 0.000 0.462 88 P HA -0.115 nan 4.420 nan 0.000 0.220 88 P C 1.549 178.843 177.300 -0.010 0.000 1.152 88 P CA 0.400 63.495 63.100 -0.008 0.000 0.812 88 P CB 0.238 31.934 31.700 -0.007 0.000 0.792 89 V N 0.141 120.043 119.914 -0.020 0.000 2.323 89 V HA -0.057 4.054 4.120 -0.014 0.000 0.244 89 V C 1.220 177.303 176.094 -0.018 0.000 1.041 89 V CA 0.846 63.135 62.300 -0.019 0.000 1.025 89 V CB -1.238 30.571 31.823 -0.023 0.000 0.656 89 V HN -0.129 nan 8.190 nan 0.000 0.451 90 L N 2.881 124.089 121.223 -0.024 0.000 2.525 90 L HA 0.168 4.499 4.340 -0.014 0.000 0.278 90 L C 1.044 177.901 176.870 -0.021 0.000 1.218 90 L CA 0.642 55.471 54.840 -0.017 0.000 0.878 90 L CB 0.115 42.163 42.059 -0.019 0.000 1.127 90 L HN 0.561 nan 8.230 nan 0.000 0.492 91 T N -0.815 113.726 114.554 -0.022 0.000 2.754 91 T HA 0.164 4.505 4.350 -0.014 0.000 0.286 91 T C 1.313 175.961 174.700 -0.087 0.000 0.997 91 T CA -0.311 61.764 62.100 -0.042 0.000 0.982 91 T CB 1.372 70.221 68.868 -0.032 0.000 1.027 91 T HN 0.468 nan 8.240 nan 0.000 0.529 92 V N -1.200 118.622 119.914 -0.153 0.000 2.667 92 V HA 0.020 4.132 4.120 -0.014 0.000 0.252 92 V C 2.401 178.399 176.094 -0.161 0.000 1.065 92 V CA 1.854 63.950 62.300 -0.340 0.000 1.083 92 V CB -1.352 30.166 31.823 -0.509 0.000 0.692 92 V HN 0.922 nan 8.190 nan 0.000 0.468 93 E N 1.669 121.829 120.200 -0.067 0.000 2.035 93 E HA -0.284 4.058 4.350 -0.014 0.000 0.204 93 E C 2.102 178.724 176.600 0.037 0.000 1.025 93 E CA 2.665 59.053 56.400 -0.020 0.000 0.835 93 E CB -0.517 29.165 29.700 -0.029 0.000 0.764 93 E HN 0.816 nan 8.360 nan 0.000 0.457 94 E N -0.164 120.062 120.200 0.043 0.000 2.085 94 E HA -0.194 4.147 4.350 -0.014 0.000 0.194 94 E C 2.132 178.868 176.600 0.228 0.000 0.994 94 E CA 1.421 57.890 56.400 0.115 0.000 0.801 94 E CB -0.109 29.644 29.700 0.089 0.000 0.743 94 E HN 0.187 nan 8.360 nan 0.000 0.453 95 K N -0.184 120.312 120.400 0.159 0.000 2.217 95 K HA -0.142 4.170 4.320 -0.014 0.000 0.202 95 K C 1.925 178.742 176.600 0.361 0.000 1.051 95 K CA 0.727 57.176 56.287 0.270 0.000 0.952 95 K CB -0.155 32.399 32.500 0.090 0.000 0.736 95 K HN 0.122 nan 8.250 nan 0.000 0.453 96 Y N 2.210 122.568 120.300 0.097 0.000 2.081 96 Y HA -0.195 4.347 4.550 -0.014 0.000 0.280 96 Y C -1.079 174.869 175.900 0.081 0.000 1.163 96 Y CA 1.429 59.611 58.100 0.136 0.000 1.135 96 Y CB -1.018 37.488 38.460 0.078 0.000 0.970 96 Y HN 0.029 nan 8.280 nan 0.000 0.498 97 P HA -0.189 nan 4.420 nan 0.000 0.218 97 P C 0.987 178.211 177.300 -0.126 0.000 1.148 97 P CA 1.921 65.019 63.100 -0.003 0.000 0.822 97 P CB -0.304 31.281 31.700 -0.192 0.000 0.784 98 Y N -1.849 118.569 120.300 0.196 0.000 2.220 98 Y HA -0.080 4.462 4.550 -0.014 0.000 0.291 98 Y C 2.543 178.591 175.900 0.247 0.000 1.129 98 Y CA 0.885 59.155 58.100 0.284 0.000 1.161 98 Y CB -1.153 37.496 38.460 0.316 0.000 0.997 98 Y HN -0.144 nan 8.280 nan 0.000 0.522 99 M N -0.084 119.735 119.600 0.364 0.000 2.106 99 M HA -0.193 4.279 4.480 -0.014 0.000 0.259 99 M C 2.006 178.322 176.300 0.028 0.000 1.068 99 M CA 1.481 56.923 55.300 0.236 0.000 1.100 99 M CB -0.729 31.919 32.600 0.080 0.000 1.351 99 M HN 0.082 nan 8.290 nan 0.000 0.404 100 V N -0.370 119.460 119.914 -0.139 0.000 2.343 100 V HA -0.279 3.833 4.120 -0.014 0.000 0.247 100 V C 2.299 178.374 176.094 -0.031 0.000 1.051 100 V CA 2.228 64.446 62.300 -0.137 0.000 1.036 100 V CB -0.843 30.934 31.823 -0.078 0.000 0.654 100 V HN 0.549 nan 8.190 nan 0.000 0.451 101 E N -1.006 119.184 120.200 -0.016 0.000 2.077 101 E HA -0.269 4.073 4.350 -0.014 0.000 0.193 101 E C 2.025 178.494 176.600 -0.218 0.000 0.989 101 E CA 1.592 57.961 56.400 -0.051 0.000 0.800 101 E CB -0.203 29.539 29.700 0.069 0.000 0.746 101 E HN 0.685 nan 8.360 nan 0.000 0.452 102 W N 0.579 121.465 121.300 -0.691 0.000 2.317 102 W HA -0.260 4.393 4.660 -0.013 0.000 0.318 102 W C 1.683 177.849 176.519 -0.587 0.000 1.227 102 W CA 1.570 58.365 57.345 -0.917 0.000 1.269 102 W CB -1.117 27.909 29.460 -0.722 0.000 1.155 102 W HN 0.208 nan 8.180 nan 0.000 0.484 103 Y N 0.196 120.265 120.300 -0.385 0.000 2.224 103 Y HA -0.235 4.307 4.550 -0.014 0.000 0.289 103 Y C 2.807 178.384 175.900 -0.539 0.000 1.146 103 Y CA 2.628 60.328 58.100 -0.667 0.000 1.182 103 Y CB -0.915 37.205 38.460 -0.566 0.000 0.983 103 Y HN -0.204 nan 8.280 nan 0.000 0.524 104 T N -0.259 114.247 114.554 -0.080 0.000 2.821 104 T HA -0.149 4.193 4.350 -0.014 0.000 0.267 104 T C 1.741 176.446 174.700 0.007 0.000 1.046 104 T CA 1.458 63.565 62.100 0.011 0.000 1.139 104 T CB -0.127 68.759 68.868 0.031 0.000 0.871 104 T HN 0.276 nan 8.240 nan 0.000 0.454 105 K N 1.113 121.489 120.400 -0.041 0.000 2.031 105 K HA -0.012 4.300 4.320 -0.014 0.000 0.205 105 K C 2.809 179.405 176.600 -0.008 0.000 1.049 105 K CA 1.410 57.694 56.287 -0.006 0.000 0.939 105 K CB -0.130 32.370 32.500 -0.001 0.000 0.717 105 K HN 0.228 nan 8.250 nan 0.000 0.438 106 S N 0.782 116.423 115.700 -0.098 0.000 2.351 106 S HA -0.198 4.264 4.470 -0.014 0.000 0.220 106 S C 1.817 176.425 174.600 0.013 0.000 1.035 106 S CA 1.384 59.522 58.200 -0.104 0.000 1.031 106 S CB -0.820 62.182 63.200 -0.330 0.000 0.928 106 S HN 0.400 nan 8.310 nan 0.000 0.433 107 H N 1.303 120.349 119.070 -0.041 0.000 2.289 107 H HA -0.088 4.461 4.556 -0.013 0.000 0.296 107 H C 2.675 178.081 175.328 0.130 0.000 1.091 107 H CA 0.701 56.786 56.048 0.062 0.000 1.274 107 H CB -0.743 28.979 29.762 -0.066 0.000 1.364 107 H HN 0.491 nan 8.280 nan 0.000 0.490 108 G N 0.979 109.899 108.800 0.201 0.000 2.556 108 G HA2 -0.296 3.656 3.960 -0.014 0.000 0.220 108 G HA3 -0.296 3.656 3.960 -0.014 0.000 0.220 108 G C 1.611 176.581 174.900 0.117 0.000 1.156 108 G CA 1.494 46.676 45.100 0.137 0.000 0.766 108 G HN 0.248 nan 8.290 nan 0.000 0.583 109 L N -0.146 121.139 121.223 0.104 0.000 2.156 109 L HA 0.108 4.440 4.340 -0.014 0.000 0.208 109 L C 2.856 179.786 176.870 0.101 0.000 1.095 109 L CA 0.223 55.115 54.840 0.087 0.000 0.770 109 L CB -0.321 41.781 42.059 0.070 0.000 0.914 109 L HN 0.171 nan 8.230 nan 0.000 0.439 110 L N -1.111 120.197 121.223 0.142 0.000 2.056 110 L HA -0.173 4.158 4.340 -0.014 0.000 0.207 110 L C 2.561 179.501 176.870 0.118 0.000 1.078 110 L CA 0.740 55.671 54.840 0.151 0.000 0.749 110 L CB -0.613 41.589 42.059 0.238 0.000 0.901 110 L HN 0.044 nan 8.230 nan 0.000 0.433 111 V N -0.130 119.859 119.914 0.125 0.000 2.219 111 V HA -0.394 3.718 4.120 -0.014 0.000 0.248 111 V C 2.508 178.639 176.094 0.063 0.000 1.053 111 V CA 2.087 64.432 62.300 0.075 0.000 1.009 111 V CB -0.758 31.113 31.823 0.080 0.000 0.636 111 V HN 0.513 nan 8.190 nan 0.000 0.445 112 Q N -0.633 119.207 119.800 0.066 0.000 2.197 112 Q HA -0.302 4.029 4.340 -0.014 0.000 0.211 112 Q C 2.255 178.284 176.000 0.048 0.000 0.993 112 Q CA 1.802 57.637 55.803 0.053 0.000 0.883 112 Q CB -0.282 28.487 28.738 0.052 0.000 0.916 112 Q HN 0.633 nan 8.270 nan 0.000 0.418 113 Q N -0.856 118.976 119.800 0.054 0.000 2.437 113 Q HA 0.035 4.366 4.340 -0.014 0.000 0.210 113 Q C 0.627 176.655 176.000 0.047 0.000 0.972 113 Q CA 0.835 56.667 55.803 0.048 0.000 0.903 113 Q CB 0.051 28.820 28.738 0.052 0.000 0.967 113 Q HN 0.435 nan 8.270 nan 0.000 0.486 114 A N 0.566 123.417 122.820 0.051 0.000 2.734 114 A HA -0.192 4.119 4.320 -0.014 0.000 0.296 114 A C -0.169 177.455 177.584 0.067 0.000 1.474 114 A CA 0.131 52.200 52.037 0.054 0.000 0.735 114 A CB -2.340 16.685 19.000 0.042 0.000 1.062 114 A HN 0.350 nan 8.150 nan 0.000 0.463 115 L N 0.560 121.834 121.223 0.084 0.000 2.513 115 L HA 0.301 4.632 4.340 -0.014 0.000 0.272 115 L C -1.919 175.036 176.870 0.141 0.000 1.187 115 L CA -1.325 53.575 54.840 0.101 0.000 0.895 115 L CB 0.433 42.556 42.059 0.106 0.000 1.147 115 L HN 0.248 nan 8.230 nan 0.000 0.483 116 P HA 0.104 nan 4.420 nan 0.000 0.286 116 P C 0.234 177.478 177.300 -0.093 0.000 1.321 116 P CA -0.568 62.524 63.100 -0.014 0.000 0.790 116 P CB 1.101 32.781 31.700 -0.032 0.000 0.897 117 K N 4.055 124.237 120.400 -0.363 0.000 2.117 117 K HA -0.321 3.991 4.320 -0.014 0.000 0.215 117 K C 1.558 177.975 176.600 -0.304 0.000 1.053 117 K CA 2.319 58.200 56.287 -0.676 0.000 0.935 117 K CB -0.532 31.151 32.500 -1.362 0.000 0.719 117 K HN 0.452 nan 8.250 nan 0.000 0.460 118 A N 0.596 123.279 122.820 -0.230 0.000 2.121 118 A HA -0.097 4.214 4.320 -0.014 0.000 0.218 118 A C 1.672 179.203 177.584 -0.088 0.000 1.154 118 A CA 1.193 53.144 52.037 -0.142 0.000 0.679 118 A CB -0.128 18.803 19.000 -0.116 0.000 0.795 118 A HN 0.197 nan 8.150 nan 0.000 0.458 119 K N -0.266 120.090 120.400 -0.072 0.000 2.400 119 K HA 0.206 4.518 4.320 -0.014 0.000 0.194 119 K C 1.603 178.187 176.600 -0.026 0.000 1.033 119 K CA 0.175 56.439 56.287 -0.038 0.000 1.021 119 K CB -0.336 32.152 32.500 -0.020 0.000 0.808 119 K HN 0.546 nan 8.250 nan 0.000 0.505 120 L N 0.927 122.134 121.223 -0.028 0.000 1.990 120 L HA -0.241 4.091 4.340 -0.014 0.000 0.213 120 L C 2.572 179.429 176.870 -0.021 0.000 1.072 120 L CA 1.578 56.411 54.840 -0.012 0.000 0.755 120 L CB -0.546 41.516 42.059 0.004 0.000 0.889 120 L HN 0.169 nan 8.230 nan 0.000 0.432 121 K N 0.418 120.802 120.400 -0.028 0.000 2.127 121 K HA -0.258 4.054 4.320 -0.014 0.000 0.208 121 K C 1.882 178.468 176.600 -0.023 0.000 1.047 121 K CA 1.952 58.224 56.287 -0.026 0.000 0.927 121 K CB -0.002 32.482 32.500 -0.028 0.000 0.716 121 K HN 0.369 nan 8.250 nan 0.000 0.450 122 E N -0.064 120.123 120.200 -0.022 0.000 2.076 122 E HA -0.121 4.221 4.350 -0.014 0.000 0.190 122 E C 1.990 178.580 176.600 -0.016 0.000 0.979 122 E CA 0.773 57.163 56.400 -0.018 0.000 0.807 122 E CB 0.042 29.732 29.700 -0.016 0.000 0.761 122 E HN 0.224 nan 8.360 nan 0.000 0.454 123 I N 0.876 121.437 120.570 -0.015 0.000 2.127 123 I HA -0.236 3.926 4.170 -0.014 0.000 0.241 123 I C 2.381 178.486 176.117 -0.020 0.000 1.075 123 I CA 1.185 62.477 61.300 -0.013 0.000 1.334 123 I CB -1.186 36.810 38.000 -0.007 0.000 1.040 123 I HN 0.010 nan 8.210 nan 0.000 0.405 124 V N 1.179 121.077 119.914 -0.027 0.000 2.358 124 V HA -0.212 3.900 4.120 -0.014 0.000 0.246 124 V C 2.740 178.815 176.094 -0.032 0.000 1.047 124 V CA 1.649 63.928 62.300 -0.035 0.000 1.035 124 V CB -1.160 30.634 31.823 -0.047 0.000 0.658 124 V HN 0.474 nan 8.190 nan 0.000 0.452 125 A N 0.698 123.502 122.820 -0.026 0.000 2.019 125 A HA -0.190 4.122 4.320 -0.014 0.000 0.219 125 A C 2.019 179.592 177.584 -0.018 0.000 1.164 125 A CA 1.640 53.663 52.037 -0.022 0.000 0.644 125 A CB -0.334 18.655 19.000 -0.018 0.000 0.805 125 A HN 0.791 nan 8.150 nan 0.000 0.449 126 E N 0.308 120.499 120.200 -0.016 0.000 2.501 126 E HA 0.146 4.488 4.350 -0.014 0.000 0.200 126 E C 0.399 176.991 176.600 -0.013 0.000 1.016 126 E CA 0.301 56.694 56.400 -0.012 0.000 0.921 126 E CB -0.086 29.608 29.700 -0.009 0.000 1.034 126 E HN 0.514 nan 8.360 nan 0.000 0.468 127 S N 0.297 115.985 115.700 -0.019 0.000 2.707 127 S HA 0.208 4.670 4.470 -0.014 0.000 0.276 127 S C 0.131 174.716 174.600 -0.024 0.000 1.179 127 S CA -0.552 57.635 58.200 -0.022 0.000 0.992 127 S CB 1.271 64.454 63.200 -0.027 0.000 1.030 127 S HN -0.019 nan 8.310 nan 0.000 0.554 128 D N -0.032 120.353 120.400 -0.025 0.000 2.340 128 D HA 0.200 4.832 4.640 -0.014 0.000 0.217 128 D C 0.260 176.533 176.300 -0.045 0.000 1.081 128 D CA -0.076 53.911 54.000 -0.021 0.000 0.842 128 D CB 0.155 40.950 40.800 -0.007 0.000 0.934 128 D HN 0.350 nan 8.370 nan 0.000 0.511 129 V N 1.051 120.930 119.914 -0.057 0.000 2.814 129 V HA 0.020 4.132 4.120 -0.014 0.000 0.307 129 V C -0.166 175.854 176.094 -0.123 0.000 1.089 129 V CA 0.643 62.896 62.300 -0.078 0.000 1.212 129 V CB 0.383 32.173 31.823 -0.054 0.000 0.912 129 V HN 0.141 nan 8.190 nan 0.000 0.497 130 M N 6.910 126.409 119.600 -0.167 0.000 2.371 130 M HA 0.435 4.907 4.480 -0.014 0.000 0.287 130 M C -1.070 175.060 176.300 -0.284 0.000 1.149 130 M CA -0.478 54.678 55.300 -0.240 0.000 0.929 130 M CB 2.131 34.554 32.600 -0.295 0.000 1.683 130 M HN 0.404 nan 8.290 nan 0.000 0.470 131 L N 1.873 122.867 121.223 -0.382 0.000 2.421 131 L HA 0.417 4.749 4.340 -0.014 0.000 0.263 131 L C 0.454 177.182 176.870 -0.238 0.000 1.122 131 L CA -0.702 53.878 54.840 -0.433 0.000 0.804 131 L CB 0.793 42.352 42.059 -0.833 0.000 1.150 131 L HN 0.639 nan 8.230 nan 0.000 0.457 132 K N 0.829 121.133 120.400 -0.161 0.000 2.276 132 K HA 0.081 4.392 4.320 -0.014 0.000 0.259 132 K C -0.124 176.543 176.600 0.111 0.000 1.001 132 K CA -0.261 55.987 56.287 -0.065 0.000 0.927 132 K CB 0.356 32.766 32.500 -0.150 0.000 0.969 132 K HN 0.449 nan 8.250 nan 0.000 0.490 133 E N -0.115 120.134 120.200 0.082 0.000 2.442 133 E HA -0.042 4.300 4.350 -0.014 0.000 0.262 133 E C 0.684 177.344 176.600 0.101 0.000 1.004 133 E CA 0.945 57.409 56.400 0.107 0.000 0.928 133 E CB 0.390 30.132 29.700 0.070 0.000 0.937 133 E HN 0.824 nan 8.360 nan 0.000 0.446 134 G N 2.591 111.433 108.800 0.070 0.000 2.157 134 G HA2 -0.336 3.616 3.960 -0.014 0.000 0.239 134 G HA3 -0.336 3.616 3.960 -0.014 0.000 0.239 134 G C 0.456 175.404 174.900 0.080 0.000 0.982 134 G CA 0.543 45.667 45.100 0.041 0.000 0.650 134 G HN 0.717 nan 8.290 nan 0.000 0.527 135 Y N 0.248 120.614 120.300 0.111 0.000 2.314 135 Y HA 0.338 4.879 4.550 -0.015 0.000 0.293 135 Y C 2.154 178.294 175.900 0.400 0.000 1.129 135 Y CA 1.553 59.794 58.100 0.234 0.000 1.201 135 Y CB -0.381 38.219 38.460 0.233 0.000 0.999 135 Y HN 0.306 nan 8.280 nan 0.000 0.541 136 E N 0.936 120.880 120.200 -0.426 0.000 2.077 136 E HA -0.190 4.152 4.350 -0.014 0.000 0.193 136 E C 2.002 178.675 176.600 0.122 0.000 0.989 136 E CA 1.259 57.592 56.400 -0.112 0.000 0.800 136 E CB -0.330 29.197 29.700 -0.290 0.000 0.746 136 E HN 0.494 nan 8.360 nan 0.000 0.452 137 N N 0.014 118.751 118.700 0.062 0.000 2.106 137 N HA -0.165 4.567 4.740 -0.014 0.000 0.188 137 N C 1.665 177.274 175.510 0.165 0.000 1.029 137 N CA 0.842 53.952 53.050 0.099 0.000 0.848 137 N CB -0.229 38.296 38.487 0.063 0.000 1.007 137 N HN 0.092 nan 8.380 nan 0.000 0.423 138 F N 1.246 121.216 119.950 0.033 0.000 2.021 138 F HA -0.267 4.252 4.527 -0.013 0.000 0.297 138 F C 2.115 177.918 175.800 0.005 0.000 1.152 138 F CA 1.894 59.876 58.000 -0.032 0.000 1.201 138 F CB -1.017 37.904 39.000 -0.132 0.000 0.951 138 F HN -0.027 nan 8.300 nan 0.000 0.504 139 F N 0.927 121.041 119.950 0.272 0.000 2.102 139 F HA -0.216 4.303 4.527 -0.013 0.000 0.298 139 F C 2.449 178.367 175.800 0.197 0.000 1.105 139 F CA 1.861 59.993 58.000 0.220 0.000 1.239 139 F CB -1.059 38.163 39.000 0.369 0.000 0.991 139 F HN 0.039 nan 8.300 nan 0.000 0.474 140 D N 0.022 120.638 120.400 0.360 0.000 2.104 140 D HA -0.181 4.451 4.640 -0.014 0.000 0.194 140 D C 2.165 178.505 176.300 0.067 0.000 0.994 140 D CA 1.248 55.337 54.000 0.148 0.000 0.830 140 D CB -0.437 40.439 40.800 0.126 0.000 0.959 140 D HN 0.033 nan 8.370 nan 0.000 0.452 141 K N 0.433 120.876 120.400 0.072 0.000 2.097 141 K HA -0.012 4.300 4.320 -0.014 0.000 0.206 141 K C 2.166 178.814 176.600 0.080 0.000 1.049 141 K CA 0.540 56.874 56.287 0.079 0.000 0.933 141 K CB -0.422 32.096 32.500 0.029 0.000 0.717 141 K HN 0.149 nan 8.250 nan 0.000 0.442 142 L N -0.063 121.145 121.223 -0.025 0.000 2.072 142 L HA -0.164 4.168 4.340 -0.014 0.000 0.205 142 L C 2.507 179.413 176.870 0.061 0.000 1.079 142 L CA 1.216 56.034 54.840 -0.036 0.000 0.752 142 L CB -0.467 41.476 42.059 -0.194 0.000 0.906 142 L HN 0.229 nan 8.230 nan 0.000 0.436 143 Q N 0.681 120.516 119.800 0.058 0.000 2.050 143 Q HA -0.256 4.076 4.340 -0.014 0.000 0.202 143 Q C 2.077 178.060 176.000 -0.028 0.000 0.980 143 Q CA 1.786 57.588 55.803 -0.002 0.000 0.840 143 Q CB -0.319 28.273 28.738 -0.244 0.000 0.898 143 Q HN 0.423 nan 8.270 nan 0.000 0.424 144 Q N -1.162 118.616 119.800 -0.036 0.000 2.364 144 Q HA -0.152 4.180 4.340 -0.014 0.000 0.209 144 Q C 0.652 176.514 176.000 -0.230 0.000 0.977 144 Q CA 1.352 57.090 55.803 -0.109 0.000 0.885 144 Q CB 0.027 28.708 28.738 -0.094 0.000 0.941 144 Q HN 0.620 nan 8.270 nan 0.000 0.464 145 H N -1.858 117.200 119.070 -0.021 0.000 2.592 145 H HA 0.266 4.814 4.556 -0.013 0.000 0.279 145 H C -0.130 175.198 175.328 -0.001 0.000 1.089 145 H CA -0.126 55.916 56.048 -0.011 0.000 1.150 145 H CB 0.909 30.665 29.762 -0.012 0.000 1.575 145 H HN -0.037 nan 8.280 nan 0.000 0.547 146 S N 1.196 116.940 115.700 0.073 0.000 3.559 146 S HA -0.139 4.323 4.470 -0.014 0.000 0.369 146 S C 0.015 174.665 174.600 0.084 0.000 0.987 146 S CA 0.093 58.332 58.200 0.065 0.000 1.187 146 S CB -1.302 61.922 63.200 0.040 0.000 0.914 146 S HN 0.311 nan 8.310 nan 0.000 0.480 147 I N 1.859 122.485 120.570 0.093 0.000 2.396 147 I HA 0.255 4.416 4.170 -0.014 0.000 0.289 147 I C -1.920 174.265 176.117 0.112 0.000 1.056 147 I CA -2.669 58.680 61.300 0.083 0.000 1.365 147 I CB -0.115 37.912 38.000 0.044 0.000 1.407 147 I HN -0.050 nan 8.210 nan 0.000 0.509 148 P HA 0.131 nan 4.420 nan 0.000 0.267 148 P C -0.569 176.883 177.300 0.253 0.000 1.205 148 P CA 0.019 63.237 63.100 0.198 0.000 0.765 148 P CB 0.692 32.491 31.700 0.164 0.000 0.828 149 V N 5.118 125.214 119.914 0.303 0.000 2.487 149 V HA 0.436 4.547 4.120 -0.014 0.000 0.298 149 V C -0.700 175.626 176.094 0.385 0.000 1.028 149 V CA -0.434 62.059 62.300 0.322 0.000 0.860 149 V CB 1.292 33.276 31.823 0.269 0.000 0.991 149 V HN 0.386 nan 8.190 nan 0.000 0.427 150 F N 6.479 126.557 119.950 0.214 0.000 2.445 150 F HA 0.667 5.185 4.527 -0.015 0.000 0.348 150 F C -0.417 175.482 175.800 0.164 0.000 1.125 150 F CA -0.657 57.391 58.000 0.079 0.000 0.983 150 F CB 1.020 40.046 39.000 0.043 0.000 1.198 150 F HN 0.363 nan 8.300 nan 0.000 0.436 151 I N 7.169 127.594 120.570 -0.241 0.000 2.307 151 I HA 0.212 4.374 4.170 -0.014 0.000 0.289 151 I C -1.146 174.836 176.117 -0.225 0.000 1.021 151 I CA -0.610 60.647 61.300 -0.073 0.000 1.224 151 I CB 0.907 38.938 38.000 0.050 0.000 1.376 151 I HN 0.445 nan 8.210 nan 0.000 0.470 152 F N 7.008 126.827 119.950 -0.219 0.000 2.311 152 F HA 0.480 4.999 4.527 -0.014 0.000 0.371 152 F C 0.014 175.807 175.800 -0.012 0.000 1.083 152 F CA -0.962 56.951 58.000 -0.146 0.000 1.113 152 F CB 1.093 40.150 39.000 0.095 0.000 1.349 152 F HN 0.343 nan 8.300 nan 0.000 0.470 153 S N 3.738 119.427 115.700 -0.017 0.000 2.513 153 S HA 0.726 5.188 4.470 -0.014 0.000 0.299 153 S C 0.506 175.011 174.600 -0.158 0.000 1.087 153 S CA -0.095 58.044 58.200 -0.102 0.000 1.012 153 S CB 1.657 64.832 63.200 -0.042 0.000 1.044 153 S HN 0.746 nan 8.310 nan 0.000 0.485 154 A N 3.758 126.489 122.820 -0.148 0.000 2.238 154 A HA 0.416 4.727 4.320 -0.014 0.000 0.208 154 A C 1.240 178.866 177.584 0.070 0.000 1.177 154 A CA 0.666 52.660 52.037 -0.072 0.000 0.804 154 A CB -0.986 17.988 19.000 -0.043 0.000 0.823 154 A HN 0.962 nan 8.150 nan 0.000 0.482 155 G N -0.222 108.553 108.800 -0.042 0.000 3.022 155 G HA2 0.437 4.388 3.960 -0.014 0.000 0.157 155 G HA3 0.437 4.388 3.960 -0.014 0.000 0.157 155 G C -0.018 174.688 174.900 -0.322 0.000 1.691 155 G CA -0.282 44.709 45.100 -0.181 0.000 1.079 155 G HN 0.263 nan 8.290 nan 0.000 0.549 156 I N 0.555 120.876 120.570 -0.415 0.000 2.468 156 I HA 0.271 4.433 4.170 -0.014 0.000 0.284 156 I C 1.481 177.292 176.117 -0.509 0.000 1.038 156 I CA -0.538 60.545 61.300 -0.361 0.000 1.083 156 I CB 2.015 39.850 38.000 -0.275 0.000 1.223 156 I HN 0.580 nan 8.210 nan 0.000 0.443 157 G N 4.109 112.413 108.800 -0.826 0.000 2.513 157 G HA2 -0.283 3.669 3.960 -0.014 0.000 0.219 157 G HA3 -0.283 3.669 3.960 -0.014 0.000 0.219 157 G C 0.836 175.222 174.900 -0.856 0.000 1.160 157 G CA 1.394 45.581 45.100 -1.520 0.000 0.767 157 G HN 0.665 nan 8.290 nan 0.000 0.571 158 D N -0.190 119.921 120.400 -0.481 0.000 2.144 158 D HA -0.048 4.583 4.640 -0.014 0.000 0.199 158 D C 2.643 178.865 176.300 -0.129 0.000 0.984 158 D CA 0.907 54.861 54.000 -0.077 0.000 0.834 158 D CB -0.153 40.691 40.800 0.073 0.000 0.955 158 D HN 0.269 nan 8.370 nan 0.000 0.465 159 V N 0.747 120.538 119.914 -0.205 0.000 2.244 159 V HA -0.188 3.924 4.120 -0.014 0.000 0.244 159 V C 2.387 178.299 176.094 -0.304 0.000 1.042 159 V CA 1.087 63.266 62.300 -0.202 0.000 1.006 159 V CB -0.637 31.070 31.823 -0.194 0.000 0.641 159 V HN 0.226 nan 8.190 nan 0.000 0.446 160 L N 0.106 121.042 121.223 -0.479 0.000 2.010 160 L HA -0.332 4.000 4.340 -0.014 0.000 0.219 160 L C 2.712 179.229 176.870 -0.589 0.000 1.077 160 L CA 2.272 56.642 54.840 -0.785 0.000 0.773 160 L CB -0.390 41.118 42.059 -0.919 0.000 0.892 160 L HN 0.433 nan 8.230 nan 0.000 0.436 161 E N -0.882 119.081 120.200 -0.395 0.000 2.153 161 E HA -0.225 4.116 4.350 -0.014 0.000 0.194 161 E C 2.052 178.560 176.600 -0.153 0.000 0.988 161 E CA 0.989 57.225 56.400 -0.273 0.000 0.811 161 E CB -0.046 29.665 29.700 0.019 0.000 0.746 161 E HN 0.507 nan 8.360 nan 0.000 0.466 162 E N 0.433 120.556 120.200 -0.127 0.000 2.152 162 E HA -0.090 4.251 4.350 -0.014 0.000 0.192 162 E C 2.259 178.799 176.600 -0.100 0.000 0.983 162 E CA 0.404 56.759 56.400 -0.075 0.000 0.818 162 E CB 0.053 29.720 29.700 -0.055 0.000 0.758 162 E HN 0.108 nan 8.360 nan 0.000 0.467 163 V N 2.170 121.995 119.914 -0.148 0.000 2.295 163 V HA -0.254 3.858 4.120 -0.014 0.000 0.246 163 V C 2.504 178.519 176.094 -0.132 0.000 1.049 163 V CA 1.944 64.178 62.300 -0.110 0.000 1.024 163 V CB -0.659 31.145 31.823 -0.031 0.000 0.648 163 V HN 0.327 nan 8.190 nan 0.000 0.447 164 I N -1.427 119.018 120.570 -0.208 0.000 2.406 164 I HA -0.113 4.049 4.170 -0.014 0.000 0.249 164 I C 2.604 178.611 176.117 -0.183 0.000 1.122 164 I CA 1.497 62.636 61.300 -0.269 0.000 1.431 164 I CB -0.576 37.152 38.000 -0.453 0.000 1.087 164 I HN 0.069 nan 8.210 nan 0.000 0.424 165 R N 1.200 121.655 120.500 -0.075 0.000 2.082 165 R HA -0.197 4.135 4.340 -0.014 0.000 0.234 165 R C 2.453 178.744 176.300 -0.015 0.000 1.136 165 R CA 2.321 58.444 56.100 0.038 0.000 0.935 165 R CB -0.327 30.030 30.300 0.094 0.000 0.842 165 R HN 0.512 nan 8.270 nan 0.000 0.430 166 Q N -0.923 118.859 119.800 -0.030 0.000 2.291 166 Q HA -0.108 4.224 4.340 -0.014 0.000 0.206 166 Q C 1.637 177.623 176.000 -0.023 0.000 0.976 166 Q CA 1.222 57.010 55.803 -0.025 0.000 0.875 166 Q CB 0.089 28.808 28.738 -0.032 0.000 0.927 166 Q HN 0.418 nan 8.270 nan 0.000 0.450 167 A N -0.075 122.716 122.820 -0.047 0.000 2.218 167 A HA 0.320 4.632 4.320 -0.014 0.000 0.209 167 A C 1.409 179.024 177.584 0.052 0.000 1.168 167 A CA 0.669 52.704 52.037 -0.003 0.000 0.804 167 A CB -0.010 18.930 19.000 -0.099 0.000 0.834 167 A HN 0.406 nan 8.150 nan 0.000 0.482 168 G N -1.137 107.653 108.800 -0.016 0.000 2.149 168 G HA2 -0.141 3.811 3.960 -0.014 0.000 0.235 168 G HA3 -0.141 3.811 3.960 -0.014 0.000 0.235 168 G C 0.579 175.405 174.900 -0.122 0.000 1.018 168 G CA 0.686 45.779 45.100 -0.011 0.000 0.728 168 G HN 1.704 nan 8.290 nan 0.000 0.508 169 V N -4.199 115.531 119.914 -0.307 0.000 3.276 169 V HA 0.470 4.582 4.120 -0.014 0.000 0.319 169 V C 0.565 176.205 176.094 -0.755 0.000 1.476 169 V CA -0.595 61.296 62.300 -0.682 0.000 1.097 169 V CB -0.082 31.444 31.823 -0.495 0.000 0.988 169 V HN 0.487 nan 8.190 nan 0.000 0.473 170 Y N 4.295 124.261 120.300 -0.557 0.000 2.570 170 Y HA 0.428 4.974 4.550 -0.006 0.000 0.336 170 Y C 0.660 176.422 175.900 -0.231 0.000 1.284 170 Y CA -1.130 56.768 58.100 -0.335 0.000 1.761 170 Y CB -1.242 37.105 38.460 -0.189 0.000 1.724 170 Y HN 0.440 nan 8.280 nan 0.000 0.455 171 H N 4.380 123.597 119.070 0.245 0.000 2.546 171 H HA 0.181 4.728 4.556 -0.016 0.000 0.365 171 H C -1.461 173.945 175.328 0.131 0.000 1.220 171 H CA -2.348 53.788 56.048 0.147 0.000 1.386 171 H CB 0.479 30.336 29.762 0.158 0.000 1.510 171 H HN 0.212 nan 8.280 nan 0.000 0.591 172 P HA -0.126 nan 4.420 nan 0.000 0.225 172 P C 0.970 178.362 177.300 0.154 0.000 1.148 172 P CA 1.010 64.174 63.100 0.107 0.000 0.779 172 P CB 0.236 31.973 31.700 0.062 0.000 0.780 173 N N -0.832 117.992 118.700 0.207 0.000 2.467 173 N HA -0.022 4.710 4.740 -0.014 0.000 0.184 173 N C -0.044 175.629 175.510 0.271 0.000 1.106 173 N CA 0.342 53.519 53.050 0.212 0.000 0.892 173 N CB -0.530 38.071 38.487 0.190 0.000 0.969 173 N HN -0.015 nan 8.380 nan 0.000 0.454 174 V N 1.360 121.463 119.914 0.314 0.000 2.385 174 V HA 0.173 4.285 4.120 -0.014 0.000 0.269 174 V C 0.166 176.445 176.094 0.307 0.000 1.043 174 V CA -0.759 61.746 62.300 0.342 0.000 0.906 174 V CB 0.700 32.757 31.823 0.391 0.000 0.995 174 V HN 0.126 nan 8.190 nan 0.000 0.467 175 K N 5.169 125.685 120.400 0.193 0.000 2.235 175 K HA 0.595 4.906 4.320 -0.014 0.000 0.266 175 K C -1.148 175.383 176.600 -0.115 0.000 0.980 175 K CA -0.350 55.970 56.287 0.055 0.000 0.849 175 K CB 1.599 34.077 32.500 -0.037 0.000 1.098 175 K HN 0.402 nan 8.250 nan 0.000 0.445 176 V N 4.880 124.763 119.914 -0.052 0.000 2.398 176 V HA 0.532 4.644 4.120 -0.014 0.000 0.286 176 V C -0.798 175.277 176.094 -0.032 0.000 1.026 176 V CA -0.917 61.334 62.300 -0.082 0.000 0.868 176 V CB 1.615 33.449 31.823 0.019 0.000 0.982 176 V HN 0.541 nan 8.190 nan 0.000 0.443 177 V N 3.905 123.737 119.914 -0.137 0.000 2.524 177 V HA 0.759 4.871 4.120 -0.014 0.000 0.297 177 V C -0.173 176.000 176.094 0.132 0.000 1.035 177 V CA 0.060 62.368 62.300 0.014 0.000 0.867 177 V CB 1.691 33.379 31.823 -0.224 0.000 1.004 177 V HN 0.964 nan 8.190 nan 0.000 0.426 178 S N 3.492 119.308 115.700 0.193 0.000 2.800 178 S HA 0.474 4.935 4.470 -0.014 0.000 0.293 178 S C -1.535 173.083 174.600 0.029 0.000 1.209 178 S CA -0.755 57.434 58.200 -0.017 0.000 0.884 178 S CB 1.762 64.757 63.200 -0.341 0.000 1.244 178 S HN 0.671 nan 8.310 nan 0.000 0.540 179 N N 1.742 120.397 118.700 -0.075 0.000 2.439 179 N HA 0.346 5.078 4.740 -0.014 0.000 0.243 179 N C -1.389 174.151 175.510 0.050 0.000 1.088 179 N CA 0.187 53.272 53.050 0.059 0.000 0.940 179 N CB -0.120 38.381 38.487 0.023 0.000 1.180 179 N HN 0.330 nan 8.380 nan 0.000 0.505 180 F N 1.158 121.165 119.950 0.094 0.000 2.379 180 F HA 0.362 4.882 4.527 -0.011 0.000 0.332 180 F C 1.311 176.987 175.800 -0.206 0.000 1.096 180 F CA -0.654 57.334 58.000 -0.020 0.000 1.105 180 F CB 0.895 39.870 39.000 -0.043 0.000 1.189 180 F HN 0.110 nan 8.300 nan 0.000 0.515 181 M N 2.214 121.646 119.600 -0.280 0.000 2.233 181 M HA 0.092 4.564 4.480 -0.014 0.000 0.350 181 M C -0.690 175.113 176.300 -0.827 0.000 1.176 181 M CA 0.075 54.811 55.300 -0.941 0.000 1.150 181 M CB 0.389 32.388 32.600 -1.003 0.000 1.530 181 M HN 0.401 nan 8.290 nan 0.000 0.459 182 D N 2.608 122.472 120.400 -0.893 0.000 2.280 182 D HA 0.407 5.039 4.640 -0.014 0.000 0.236 182 D C -1.274 174.645 176.300 -0.635 0.000 1.082 182 D CA -0.002 53.662 54.000 -0.561 0.000 0.834 182 D CB 0.606 41.230 40.800 -0.293 0.000 1.100 182 D HN 0.169 nan 8.370 nan 0.000 0.486 183 F N 1.531 121.412 119.950 -0.115 0.000 2.457 183 F HA 0.317 4.836 4.527 -0.014 0.000 0.330 183 F C 1.086 176.850 175.800 -0.059 0.000 1.069 183 F CA -0.798 57.149 58.000 -0.088 0.000 1.009 183 F CB 0.832 39.788 39.000 -0.075 0.000 1.276 183 F HN 0.258 nan 8.300 nan 0.000 0.492 184 D N -1.035 119.467 120.400 0.169 0.000 2.589 184 D HA 0.158 4.789 4.640 -0.014 0.000 0.268 184 D C 1.007 177.346 176.300 0.065 0.000 1.182 184 D CA -0.441 53.608 54.000 0.082 0.000 1.087 184 D CB -0.137 40.693 40.800 0.049 0.000 1.186 184 D HN 0.475 nan 8.370 nan 0.000 0.620 185 E N -0.072 120.148 120.200 0.034 0.000 2.058 185 E HA -0.224 4.117 4.350 -0.014 0.000 0.194 185 E C 1.593 178.196 176.600 0.005 0.000 0.997 185 E CA 1.869 58.278 56.400 0.015 0.000 0.801 185 E CB -1.691 28.014 29.700 0.009 0.000 0.746 185 E HN 0.524 nan 8.360 nan 0.000 0.450 186 T N 0.376 114.937 114.554 0.012 0.000 2.946 186 T HA 0.096 4.438 4.350 -0.014 0.000 0.271 186 T C 1.296 175.983 174.700 -0.021 0.000 1.104 186 T CA 1.412 63.512 62.100 0.000 0.000 1.114 186 T CB -0.608 68.266 68.868 0.011 0.000 0.867 186 T HN 0.613 nan 8.240 nan 0.000 0.513 187 G N 0.697 109.488 108.800 -0.017 0.000 2.225 187 G HA2 -0.171 3.781 3.960 -0.014 0.000 0.264 187 G HA3 -0.171 3.781 3.960 -0.014 0.000 0.264 187 G C -0.072 174.776 174.900 -0.087 0.000 1.060 187 G CA -0.044 44.986 45.100 -0.118 0.000 0.833 187 G HN 0.562 nan 8.290 nan 0.000 0.498 188 V N 0.720 120.711 119.914 0.129 0.000 2.588 188 V HA 0.593 4.705 4.120 -0.014 0.000 0.304 188 V C 0.549 176.825 176.094 0.304 0.000 1.042 188 V CA -1.064 61.354 62.300 0.196 0.000 0.877 188 V CB 1.760 33.633 31.823 0.083 0.000 0.996 188 V HN 0.617 nan 8.190 nan 0.000 0.425 189 L N 6.127 127.536 121.223 0.310 0.000 2.601 189 L HA 0.083 4.415 4.340 -0.014 0.000 0.277 189 L C 1.074 177.896 176.870 -0.080 0.000 1.219 189 L CA 0.999 55.812 54.840 -0.045 0.000 0.915 189 L CB 0.280 42.256 42.059 -0.139 0.000 1.160 189 L HN 0.854 nan 8.230 nan 0.000 0.494 190 K N 3.095 123.393 120.400 -0.171 0.000 2.438 190 K HA 0.670 4.981 4.320 -0.014 0.000 0.206 190 K C 0.437 176.971 176.600 -0.111 0.000 1.081 190 K CA 0.084 56.316 56.287 -0.093 0.000 1.053 190 K CB 0.573 33.048 32.500 -0.042 0.000 0.908 190 K HN 0.736 nan 8.250 nan 0.000 0.556 191 G N 0.200 108.852 108.800 -0.247 0.000 2.368 191 G HA2 0.254 4.206 3.960 -0.014 0.000 0.269 191 G HA3 0.254 4.206 3.960 -0.014 0.000 0.269 191 G C -1.995 172.633 174.900 -0.454 0.000 1.291 191 G CA -1.076 43.934 45.100 -0.151 0.000 0.903 191 G HN 0.009 nan 8.290 nan 0.000 0.483 192 F N 1.341 121.189 119.950 -0.169 0.000 2.540 192 F HA 0.604 5.123 4.527 -0.013 0.000 0.317 192 F C 0.685 176.431 175.800 -0.090 0.000 1.104 192 F CA -0.700 57.188 58.000 -0.187 0.000 0.913 192 F CB 2.472 41.302 39.000 -0.282 0.000 1.170 192 F HN 0.295 nan 8.300 nan 0.000 0.450 193 K N 1.532 121.964 120.400 0.052 0.000 2.219 193 K HA 0.546 4.858 4.320 -0.014 0.000 0.258 193 K C 0.699 177.359 176.600 0.101 0.000 1.008 193 K CA 0.369 56.688 56.287 0.054 0.000 0.928 193 K CB 0.541 33.063 32.500 0.037 0.000 0.983 193 K HN 0.885 nan 8.250 nan 0.000 0.484 194 G N 1.402 110.246 108.800 0.073 0.000 2.601 194 G HA2 -0.287 3.664 3.960 -0.014 0.000 0.261 194 G HA3 -0.287 3.664 3.960 -0.014 0.000 0.261 194 G C -0.772 174.180 174.900 0.088 0.000 1.289 194 G CA -0.417 44.729 45.100 0.077 0.000 0.920 194 G HN 0.634 nan 8.290 nan 0.000 0.571 195 E N -0.413 119.841 120.200 0.089 0.000 2.266 195 E HA 0.409 4.751 4.350 -0.014 0.000 0.277 195 E C 0.042 176.689 176.600 0.079 0.000 1.018 195 E CA -0.937 55.516 56.400 0.089 0.000 0.840 195 E CB 1.955 31.712 29.700 0.094 0.000 1.082 195 E HN 0.480 nan 8.360 nan 0.000 0.395 196 L N 4.446 125.702 121.223 0.055 0.000 2.477 196 L HA 0.046 4.378 4.340 -0.014 0.000 0.272 196 L C -0.549 176.286 176.870 -0.059 0.000 1.157 196 L CA 0.243 55.069 54.840 -0.023 0.000 0.889 196 L CB 0.066 42.090 42.059 -0.059 0.000 1.158 196 L HN 0.348 nan 8.230 nan 0.000 0.473 197 I N 6.234 126.740 120.570 -0.106 0.000 2.396 197 I HA 0.263 4.425 4.170 -0.014 0.000 0.289 197 I C 0.131 176.028 176.117 -0.366 0.000 1.056 197 I CA -0.155 61.031 61.300 -0.190 0.000 1.365 197 I CB -0.211 37.729 38.000 -0.100 0.000 1.407 197 I HN 0.813 nan 8.210 nan 0.000 0.509 198 H N 2.677 121.525 119.070 -0.369 0.000 2.960 198 H HA 0.396 4.944 4.556 -0.014 0.000 0.338 198 H C 0.337 175.502 175.328 -0.272 0.000 1.261 198 H CA -0.941 54.862 56.048 -0.409 0.000 1.136 198 H CB 1.191 30.616 29.762 -0.561 0.000 1.875 198 H HN 0.040 nan 8.280 nan 0.000 0.550 199 V N -0.014 119.810 119.914 -0.150 0.000 2.546 199 V HA -0.199 3.913 4.120 -0.014 0.000 0.254 199 V C 0.654 176.625 176.094 -0.205 0.000 1.076 199 V CA 1.874 64.005 62.300 -0.281 0.000 1.087 199 V CB -0.924 30.638 31.823 -0.435 0.000 0.674 199 V HN 0.682 nan 8.190 nan 0.000 0.470 200 F N 1.036 121.047 119.950 0.102 0.000 2.765 200 F HA 0.240 4.759 4.527 -0.014 0.000 0.302 200 F C 1.460 177.293 175.800 0.056 0.000 1.111 200 F CA 0.148 58.212 58.000 0.106 0.000 1.359 200 F CB -0.344 38.766 39.000 0.183 0.000 1.097 200 F HN 0.518 nan 8.300 nan 0.000 0.577 201 N N -0.973 117.691 118.700 -0.060 0.000 2.451 201 N HA 0.018 4.749 4.740 -0.014 0.000 0.271 201 N C 0.946 176.496 175.510 0.068 0.000 1.410 201 N CA -0.043 53.030 53.050 0.039 0.000 0.884 201 N CB 0.063 38.502 38.487 -0.079 0.000 1.332 201 N HN -0.041 nan 8.380 nan 0.000 0.498 202 K N 0.682 121.129 120.400 0.078 0.000 2.063 202 K HA -0.215 4.097 4.320 -0.014 0.000 0.208 202 K C 1.512 178.334 176.600 0.369 0.000 1.048 202 K CA 1.416 57.795 56.287 0.154 0.000 0.928 202 K CB -0.603 31.939 32.500 0.070 0.000 0.713 202 K HN 0.544 nan 8.250 nan 0.000 0.442 203 H N 1.872 121.059 119.070 0.194 0.000 2.289 203 H HA -0.172 4.376 4.556 -0.013 0.000 0.294 203 H C 1.493 176.913 175.328 0.153 0.000 1.095 203 H CA 2.412 58.555 56.048 0.157 0.000 1.256 203 H CB 0.043 29.870 29.762 0.107 0.000 1.359 203 H HN 0.180 nan 8.280 nan 0.000 0.487 204 D N -0.475 120.089 120.400 0.275 0.000 2.123 204 D HA -0.135 4.497 4.640 -0.014 0.000 0.196 204 D C 2.421 178.795 176.300 0.124 0.000 0.992 204 D CA 1.424 55.528 54.000 0.174 0.000 0.833 204 D CB -0.966 39.961 40.800 0.213 0.000 0.954 204 D HN 0.659 nan 8.370 nan 0.000 0.455 205 G N 0.792 109.737 108.800 0.241 0.000 2.422 205 G HA2 -0.138 3.814 3.960 -0.014 0.000 0.218 205 G HA3 -0.138 3.814 3.960 -0.014 0.000 0.218 205 G C 1.714 176.630 174.900 0.027 0.000 1.146 205 G CA 1.253 46.538 45.100 0.308 0.000 0.769 205 G HN 0.411 nan 8.290 nan 0.000 0.547 206 A N 0.914 123.770 122.820 0.061 0.000 1.841 206 A HA 0.020 4.331 4.320 -0.014 0.000 0.216 206 A C 2.277 179.832 177.584 -0.048 0.000 1.199 206 A CA 1.640 53.650 52.037 -0.045 0.000 0.621 206 A CB -0.648 18.336 19.000 -0.027 0.000 0.835 206 A HN 0.260 nan 8.150 nan 0.000 0.445 207 L N -0.373 120.776 121.223 -0.123 0.000 2.187 207 L HA -0.073 4.258 4.340 -0.014 0.000 0.213 207 L C 2.397 179.262 176.870 -0.008 0.000 1.100 207 L CA 1.870 56.659 54.840 -0.086 0.000 0.765 207 L CB -1.040 40.931 42.059 -0.147 0.000 0.904 207 L HN 0.472 nan 8.230 nan 0.000 0.437 208 R N -0.230 120.275 120.500 0.009 0.000 2.316 208 R HA -0.005 4.327 4.340 -0.014 0.000 0.202 208 R C 0.629 176.950 176.300 0.034 0.000 1.029 208 R CA 0.528 56.648 56.100 0.033 0.000 1.018 208 R CB -0.008 30.325 30.300 0.056 0.000 0.888 208 R HN 0.428 nan 8.270 nan 0.000 0.471 209 N N -0.632 118.091 118.700 0.040 0.000 2.416 209 N HA 0.018 4.750 4.740 -0.014 0.000 0.267 209 N C -0.074 175.497 175.510 0.102 0.000 1.294 209 N CA -0.016 53.058 53.050 0.040 0.000 0.891 209 N CB 1.286 39.768 38.487 -0.008 0.000 1.238 209 N HN 0.032 nan 8.380 nan 0.000 0.508 210 T N 0.795 115.417 114.554 0.114 0.000 2.803 210 T HA -0.148 4.193 4.350 -0.014 0.000 0.269 210 T C 1.689 176.442 174.700 0.089 0.000 1.052 210 T CA 1.177 63.356 62.100 0.131 0.000 1.136 210 T CB 0.156 69.060 68.868 0.061 0.000 0.864 210 T HN 0.343 nan 8.240 nan 0.000 0.467 211 E N -0.385 119.845 120.200 0.050 0.000 2.106 211 E HA -0.146 4.195 4.350 -0.014 0.000 0.192 211 E C 1.935 178.536 176.600 0.001 0.000 0.984 211 E CA 0.942 57.357 56.400 0.025 0.000 0.806 211 E CB -0.157 29.558 29.700 0.025 0.000 0.750 211 E HN 0.690 nan 8.360 nan 0.000 0.458 212 Y N -0.023 120.177 120.300 -0.167 0.000 2.181 212 Y HA -0.231 4.309 4.550 -0.016 0.000 0.288 212 Y C 1.787 177.484 175.900 -0.338 0.000 1.146 212 Y CA 1.740 59.664 58.100 -0.293 0.000 1.164 212 Y CB -0.394 37.799 38.460 -0.445 0.000 0.982 212 Y HN -0.017 nan 8.280 nan 0.000 0.515 213 F N 0.602 120.456 119.950 -0.159 0.000 2.325 213 F HA -0.123 4.397 4.527 -0.011 0.000 0.299 213 F C 2.039 177.717 175.800 -0.204 0.000 1.090 213 F CA 1.099 58.950 58.000 -0.249 0.000 1.392 213 F CB -0.718 38.185 39.000 -0.161 0.000 1.053 213 F HN 0.115 nan 8.300 nan 0.000 0.521 214 N N 0.192 118.902 118.700 0.017 0.000 2.309 214 N HA -0.137 4.595 4.740 -0.014 0.000 0.182 214 N C 1.469 176.944 175.510 -0.060 0.000 1.018 214 N CA 0.830 53.872 53.050 -0.014 0.000 0.876 214 N CB -0.481 38.003 38.487 -0.005 0.000 0.972 214 N HN 0.425 nan 8.380 nan 0.000 0.434 215 Q N -0.106 119.623 119.800 -0.118 0.000 2.515 215 Q HA 0.104 4.436 4.340 -0.014 0.000 0.212 215 Q C 0.476 176.384 176.000 -0.153 0.000 0.970 215 Q CA 0.471 56.194 55.803 -0.134 0.000 0.941 215 Q CB 0.195 28.840 28.738 -0.156 0.000 0.998 215 Q HN 0.356 nan 8.270 nan 0.000 0.518 216 L N -0.768 120.365 121.223 -0.150 0.000 3.289 216 L HA 0.199 4.530 4.340 -0.014 0.000 0.291 216 L C 1.048 177.893 176.870 -0.042 0.000 1.279 216 L CA -0.191 54.582 54.840 -0.112 0.000 1.025 216 L CB 0.330 42.286 42.059 -0.171 0.000 1.413 216 L HN -0.030 nan 8.230 nan 0.000 0.593 217 K N 0.606 120.985 120.400 -0.035 0.000 2.144 217 K HA -0.230 4.082 4.320 -0.014 0.000 0.209 217 K C 1.098 177.687 176.600 -0.017 0.000 1.047 217 K CA 1.995 58.268 56.287 -0.023 0.000 0.927 217 K CB 0.043 32.529 32.500 -0.023 0.000 0.716 217 K HN 0.365 nan 8.250 nan 0.000 0.454 218 D N 0.224 120.615 120.400 -0.016 0.000 2.277 218 D HA -0.061 4.571 4.640 -0.014 0.000 0.208 218 D C -0.044 176.258 176.300 0.003 0.000 0.962 218 D CA 0.692 54.688 54.000 -0.007 0.000 0.865 218 D CB -0.274 40.524 40.800 -0.004 0.000 0.939 218 D HN 0.220 nan 8.370 nan 0.000 0.510 219 N N 0.458 119.160 118.700 0.004 0.000 2.895 219 N HA 0.040 4.772 4.740 -0.014 0.000 0.277 219 N C 0.499 176.023 175.510 0.024 0.000 1.185 219 N CA -0.116 52.948 53.050 0.022 0.000 1.106 219 N CB 0.498 39.003 38.487 0.030 0.000 1.422 219 N HN -0.081 nan 8.380 nan 0.000 0.521 220 S N -0.831 114.880 115.700 0.018 0.000 2.556 220 S HA 0.167 4.629 4.470 -0.014 0.000 0.216 220 S C 0.325 174.943 174.600 0.029 0.000 0.970 220 S CA -0.457 57.746 58.200 0.006 0.000 0.912 220 S CB 0.076 63.266 63.200 -0.017 0.000 0.790 220 S HN 0.236 nan 8.310 nan 0.000 0.504 221 N N 1.828 120.565 118.700 0.062 0.000 2.444 221 N HA 0.590 5.322 4.740 -0.014 0.000 0.262 221 N C -1.418 174.144 175.510 0.086 0.000 0.974 221 N CA -0.351 52.758 53.050 0.097 0.000 0.933 221 N CB 1.296 39.848 38.487 0.109 0.000 1.137 221 N HN 0.192 nan 8.380 nan 0.000 0.498 222 I N 2.246 122.870 120.570 0.090 0.000 2.509 222 I HA 0.476 4.638 4.170 -0.014 0.000 0.293 222 I C 0.013 176.196 176.117 0.109 0.000 1.020 222 I CA -0.463 60.896 61.300 0.098 0.000 1.088 222 I CB 1.742 39.788 38.000 0.077 0.000 1.267 222 I HN 0.290 nan 8.210 nan 0.000 0.430 223 I N 6.110 126.758 120.570 0.130 0.000 2.378 223 I HA 0.483 4.644 4.170 -0.014 0.000 0.291 223 I C -0.746 175.483 176.117 0.186 0.000 0.992 223 I CA -0.698 60.690 61.300 0.146 0.000 1.154 223 I CB 1.680 39.768 38.000 0.146 0.000 1.315 223 I HN 0.403 nan 8.210 nan 0.000 0.448 224 L N 7.594 128.930 121.223 0.188 0.000 2.341 224 L HA 0.664 4.995 4.340 -0.014 0.000 0.278 224 L C -1.581 175.438 176.870 0.249 0.000 1.005 224 L CA -0.572 54.404 54.840 0.225 0.000 0.818 224 L CB 1.523 43.698 42.059 0.194 0.000 1.259 224 L HN 0.518 nan 8.230 nan 0.000 0.418 225 L N 5.453 126.836 121.223 0.267 0.000 2.356 225 L HA 0.881 5.213 4.340 -0.014 0.000 0.277 225 L C 0.232 177.268 176.870 0.275 0.000 0.996 225 L CA -0.116 54.880 54.840 0.261 0.000 0.822 225 L CB 1.743 43.944 42.059 0.236 0.000 1.256 225 L HN 0.714 nan 8.230 nan 0.000 0.413 226 G N 0.340 109.317 108.800 0.295 0.000 2.921 226 G HA2 0.536 4.488 3.960 -0.014 0.000 0.291 226 G HA3 0.536 4.488 3.960 -0.014 0.000 0.291 226 G C -0.764 174.268 174.900 0.221 0.000 1.370 226 G CA -0.041 45.227 45.100 0.282 0.000 0.847 226 G HN 0.589 nan 8.290 nan 0.000 0.532 227 D N -2.250 118.283 120.400 0.222 0.000 2.453 227 D HA 0.106 4.738 4.640 -0.014 0.000 0.256 227 D C 0.831 177.320 176.300 0.314 0.000 1.152 227 D CA 0.721 54.853 54.000 0.220 0.000 0.818 227 D CB 0.309 41.198 40.800 0.148 0.000 1.259 227 D HN 0.556 nan 8.370 nan 0.000 0.531 228 S N -0.678 115.203 115.700 0.301 0.000 2.715 228 S HA 0.320 4.782 4.470 -0.014 0.000 0.307 228 S C 1.008 175.738 174.600 0.216 0.000 1.119 228 S CA -0.589 57.792 58.200 0.302 0.000 0.937 228 S CB 2.615 65.928 63.200 0.189 0.000 1.150 228 S HN -0.136 nan 8.310 nan 0.000 0.521 229 Q N 0.560 120.431 119.800 0.118 0.000 2.084 229 Q HA -0.047 4.285 4.340 -0.014 0.000 0.202 229 Q C 2.172 178.185 176.000 0.022 0.000 0.978 229 Q CA 1.883 57.676 55.803 -0.017 0.000 0.844 229 Q CB -1.062 27.704 28.738 0.046 0.000 0.898 229 Q HN 0.972 nan 8.270 nan 0.000 0.426 230 G N 1.733 110.594 108.800 0.102 0.000 2.469 230 G HA2 -0.277 3.675 3.960 -0.014 0.000 0.219 230 G HA3 -0.277 3.675 3.960 -0.014 0.000 0.219 230 G C 0.966 175.913 174.900 0.077 0.000 1.150 230 G CA 1.043 46.206 45.100 0.106 0.000 0.763 230 G HN 0.273 nan 8.290 nan 0.000 0.561 231 D N 0.297 120.752 120.400 0.092 0.000 2.311 231 D HA -0.053 4.578 4.640 -0.014 0.000 0.212 231 D C 2.460 178.819 176.300 0.099 0.000 0.972 231 D CA 0.282 54.356 54.000 0.124 0.000 0.887 231 D CB -0.141 40.780 40.800 0.203 0.000 0.915 231 D HN 0.313 nan 8.370 nan 0.000 0.497 232 L N 0.232 121.439 121.223 -0.027 0.000 2.265 232 L HA -0.112 4.219 4.340 -0.014 0.000 0.215 232 L C 2.115 178.977 176.870 -0.013 0.000 1.117 232 L CA 0.755 55.515 54.840 -0.133 0.000 0.782 232 L CB -0.040 41.847 42.059 -0.287 0.000 0.914 232 L HN -0.121 nan 8.230 nan 0.000 0.441 233 R N -0.670 119.869 120.500 0.065 0.000 2.299 233 R HA 0.082 4.413 4.340 -0.014 0.000 0.197 233 R C 1.889 178.289 176.300 0.167 0.000 0.971 233 R CA 0.418 56.596 56.100 0.130 0.000 1.030 233 R CB -0.343 30.073 30.300 0.194 0.000 0.932 233 R HN 0.425 nan 8.270 nan 0.000 0.477 234 M N -0.113 119.611 119.600 0.206 0.000 2.346 234 M HA -0.092 4.380 4.480 -0.014 0.000 0.263 234 M C 1.489 177.880 176.300 0.151 0.000 1.064 234 M CA 1.546 57.041 55.300 0.326 0.000 1.083 234 M CB -0.008 32.850 32.600 0.430 0.000 1.399 234 M HN 0.019 nan 8.290 nan 0.000 0.435 235 A N -1.198 121.639 122.820 0.029 0.000 2.460 235 A HA 0.071 4.383 4.320 -0.014 0.000 0.258 235 A C 0.892 178.353 177.584 -0.206 0.000 1.300 235 A CA 0.024 51.976 52.037 -0.141 0.000 0.913 235 A CB -0.251 18.704 19.000 -0.076 0.000 1.031 235 A HN 0.210 nan 8.150 nan 0.000 0.512 236 D N 0.319 120.642 120.400 -0.128 0.000 2.310 236 D HA -0.027 4.604 4.640 -0.014 0.000 0.212 236 D C 1.639 177.810 176.300 -0.215 0.000 0.965 236 D CA 1.509 55.441 54.000 -0.114 0.000 0.879 236 D CB 0.043 40.839 40.800 -0.006 0.000 0.921 236 D HN 0.436 nan 8.370 nan 0.000 0.510 237 G N -0.225 108.365 108.800 -0.350 0.000 3.523 237 G HA2 0.202 4.153 3.960 -0.014 0.000 0.270 237 G HA3 0.202 4.153 3.960 -0.014 0.000 0.270 237 G C 0.236 174.787 174.900 -0.581 0.000 1.134 237 G CA -0.225 44.661 45.100 -0.357 0.000 0.825 237 G HN 0.017 nan 8.290 nan 0.000 0.534 238 V N 1.498 121.037 119.914 -0.625 0.000 2.521 238 V HA 0.320 4.431 4.120 -0.014 0.000 0.286 238 V C 1.652 177.605 176.094 -0.236 0.000 1.034 238 V CA 0.348 62.319 62.300 -0.549 0.000 1.045 238 V CB 0.931 32.501 31.823 -0.423 0.000 0.974 238 V HN 0.348 nan 8.190 nan 0.000 0.480 239 A N 4.569 127.311 122.820 -0.131 0.000 1.845 239 A HA -0.102 4.210 4.320 -0.014 0.000 0.215 239 A C 1.175 178.722 177.584 -0.062 0.000 1.195 239 A CA 1.367 53.366 52.037 -0.064 0.000 0.616 239 A CB -0.212 18.775 19.000 -0.022 0.000 0.832 239 A HN 0.782 nan 8.150 nan 0.000 0.443 240 N N -0.229 118.436 118.700 -0.058 0.000 2.491 240 N HA 0.438 5.170 4.740 -0.014 0.000 0.274 240 N C -1.920 173.555 175.510 -0.058 0.000 1.023 240 N CA -0.215 52.804 53.050 -0.052 0.000 0.902 240 N CB 1.715 40.179 38.487 -0.038 0.000 1.267 240 N HN 0.017 nan 8.380 nan 0.000 0.503 241 V N 3.434 123.309 119.914 -0.066 0.000 2.347 241 V HA 0.222 4.334 4.120 -0.014 0.000 0.280 241 V C 0.866 176.907 176.094 -0.087 0.000 1.021 241 V CA -0.239 62.022 62.300 -0.066 0.000 0.847 241 V CB 1.617 33.401 31.823 -0.065 0.000 0.990 241 V HN 0.773 nan 8.190 nan 0.000 0.444 242 E N 2.596 122.731 120.200 -0.108 0.000 2.280 242 E HA 0.214 4.555 4.350 -0.014 0.000 0.197 242 E C -0.070 176.305 176.600 -0.374 0.000 0.913 242 E CA 0.023 56.277 56.400 -0.243 0.000 0.995 242 E CB 0.588 30.141 29.700 -0.244 0.000 0.991 242 E HN 0.746 nan 8.360 nan 0.000 0.484 243 H N -0.226 118.845 119.070 0.001 0.000 2.600 243 H HA 0.456 5.004 4.556 -0.014 0.000 0.357 243 H C -1.113 174.221 175.328 0.011 0.000 1.106 243 H CA -0.601 55.451 56.048 0.006 0.000 1.193 243 H CB 1.915 31.683 29.762 0.010 0.000 1.594 243 H HN 0.146 nan 8.280 nan 0.000 0.526 244 I N 3.791 124.442 120.570 0.136 0.000 2.534 244 I HA 0.195 4.357 4.170 -0.014 0.000 0.288 244 I C -1.566 174.602 176.117 0.084 0.000 1.077 244 I CA -0.939 60.414 61.300 0.090 0.000 1.051 244 I CB 1.712 39.742 38.000 0.050 0.000 1.234 244 I HN 0.289 nan 8.210 nan 0.000 0.425 245 L N 8.207 129.482 121.223 0.086 0.000 2.296 245 L HA 0.530 4.861 4.340 -0.014 0.000 0.286 245 L C -1.036 175.899 176.870 0.109 0.000 1.023 245 L CA -0.034 54.856 54.840 0.083 0.000 0.812 245 L CB 1.118 43.219 42.059 0.071 0.000 1.223 245 L HN 0.479 nan 8.230 nan 0.000 0.421 246 K N 6.244 126.718 120.400 0.124 0.000 2.339 246 K HA 0.554 4.866 4.320 -0.014 0.000 0.264 246 K C -1.144 175.631 176.600 0.293 0.000 0.986 246 K CA -0.270 56.139 56.287 0.204 0.000 0.866 246 K CB 1.433 34.009 32.500 0.127 0.000 1.103 246 K HN 0.550 nan 8.250 nan 0.000 0.441 247 I N 1.987 122.710 120.570 0.255 0.000 2.378 247 I HA 0.325 4.487 4.170 -0.014 0.000 0.291 247 I C 0.263 176.259 176.117 -0.201 0.000 0.992 247 I CA -0.583 60.739 61.300 0.036 0.000 1.154 247 I CB 1.979 39.964 38.000 -0.026 0.000 1.315 247 I HN 0.634 nan 8.210 nan 0.000 0.448 248 G N 5.513 113.936 108.800 -0.627 0.000 2.478 248 G HA2 0.518 4.470 3.960 -0.014 0.000 0.317 248 G HA3 0.518 4.470 3.960 -0.014 0.000 0.317 248 G C -1.436 173.130 174.900 -0.556 0.000 1.259 248 G CA -0.288 44.106 45.100 -1.176 0.000 0.933 248 G HN 0.369 nan 8.290 nan 0.000 0.478 249 Y N 1.597 121.741 120.300 -0.260 0.000 2.350 249 Y HA 0.363 4.905 4.550 -0.014 0.000 0.340 249 Y C 0.137 175.968 175.900 -0.115 0.000 1.006 249 Y CA -0.659 57.353 58.100 -0.146 0.000 1.166 249 Y CB 1.971 40.366 38.460 -0.107 0.000 1.168 249 Y HN 0.371 nan 8.280 nan 0.000 0.502 250 L N 5.257 126.435 121.223 -0.076 0.000 2.297 250 L HA 0.441 4.773 4.340 -0.014 0.000 0.277 250 L C 0.012 176.742 176.870 -0.233 0.000 1.040 250 L CA 0.032 54.719 54.840 -0.255 0.000 0.867 250 L CB 0.138 41.922 42.059 -0.459 0.000 1.244 250 L HN 0.627 nan 8.230 nan 0.000 0.433 251 N N 2.025 120.563 118.700 -0.270 0.000 2.414 251 N HA 0.111 4.843 4.740 -0.014 0.000 0.177 251 N C -0.293 174.791 175.510 -0.711 0.000 1.062 251 N CA 0.136 52.873 53.050 -0.521 0.000 0.890 251 N CB 0.610 38.692 38.487 -0.676 0.000 1.070 251 N HN 0.553 nan 8.380 nan 0.000 0.454 252 D N -0.391 119.740 120.400 -0.449 0.000 2.583 252 D HA 0.330 4.962 4.640 -0.014 0.000 0.248 252 D C -0.616 175.603 176.300 -0.134 0.000 1.209 252 D CA -0.519 53.302 54.000 -0.297 0.000 0.848 252 D CB 1.307 42.003 40.800 -0.174 0.000 1.431 252 D HN -0.158 nan 8.370 nan 0.000 0.436 253 R N 0.796 121.266 120.500 -0.050 0.000 3.251 253 R HA -0.125 4.206 4.340 -0.014 0.000 0.249 253 R C 0.825 177.069 176.300 -0.093 0.000 0.949 253 R CA 0.298 56.385 56.100 -0.023 0.000 0.645 253 R CB -2.161 28.162 30.300 0.038 0.000 1.065 253 R HN 0.248 nan 8.270 nan 0.000 0.452 254 V N -0.031 119.810 119.914 -0.122 0.000 2.255 254 V HA -0.208 3.904 4.120 -0.014 0.000 0.243 254 V C 2.028 178.059 176.094 -0.105 0.000 1.038 254 V CA 2.051 64.256 62.300 -0.158 0.000 1.008 254 V CB -0.188 31.546 31.823 -0.148 0.000 0.645 254 V HN 0.311 nan 8.190 nan 0.000 0.449 255 D N -0.238 120.124 120.400 -0.063 0.000 2.149 255 D HA -0.196 4.436 4.640 -0.014 0.000 0.198 255 D C 2.158 178.446 176.300 -0.020 0.000 0.990 255 D CA 1.411 55.390 54.000 -0.036 0.000 0.839 255 D CB -0.166 40.620 40.800 -0.024 0.000 0.948 255 D HN 0.567 nan 8.370 nan 0.000 0.460 256 E N -0.110 120.081 120.200 -0.015 0.000 2.077 256 E HA -0.098 4.243 4.350 -0.014 0.000 0.193 256 E C 1.764 178.378 176.600 0.023 0.000 0.989 256 E CA 0.658 57.063 56.400 0.008 0.000 0.800 256 E CB 0.132 29.842 29.700 0.017 0.000 0.746 256 E HN 0.258 nan 8.360 nan 0.000 0.452 257 L N 0.237 121.458 121.223 -0.003 0.000 2.638 257 L HA 0.046 4.377 4.340 -0.014 0.000 0.232 257 L C 2.031 178.931 176.870 0.051 0.000 1.099 257 L CA -0.358 54.512 54.840 0.049 0.000 0.883 257 L CB 0.103 42.168 42.059 0.010 0.000 1.136 257 L HN 0.169 nan 8.230 nan 0.000 0.492 258 L N 0.939 122.141 121.223 -0.036 0.000 1.978 258 L HA -0.277 4.055 4.340 -0.014 0.000 0.218 258 L C 2.393 179.320 176.870 0.095 0.000 1.075 258 L CA 2.070 56.903 54.840 -0.012 0.000 0.767 258 L CB -0.511 41.528 42.059 -0.034 0.000 0.890 258 L HN 0.244 nan 8.230 nan 0.000 0.434 259 E N -0.738 119.509 120.200 0.079 0.000 2.070 259 E HA -0.267 4.075 4.350 -0.014 0.000 0.197 259 E C 2.053 178.730 176.600 0.130 0.000 1.004 259 E CA 1.656 58.108 56.400 0.087 0.000 0.805 259 E CB -0.118 29.619 29.700 0.061 0.000 0.744 259 E HN 0.476 nan 8.360 nan 0.000 0.451 260 K N 0.017 120.519 120.400 0.169 0.000 2.152 260 K HA -0.171 4.141 4.320 -0.014 0.000 0.206 260 K C 2.021 178.752 176.600 0.218 0.000 1.048 260 K CA 1.216 57.610 56.287 0.178 0.000 0.933 260 K CB -0.382 32.241 32.500 0.205 0.000 0.721 260 K HN 0.257 nan 8.250 nan 0.000 0.447 261 Y N 1.038 121.401 120.300 0.104 0.000 2.206 261 Y HA 0.003 4.545 4.550 -0.014 0.000 0.292 261 Y C 2.516 178.507 175.900 0.152 0.000 1.123 261 Y CA 0.858 59.063 58.100 0.176 0.000 1.142 261 Y CB -0.332 38.206 38.460 0.131 0.000 1.006 261 Y HN -0.097 nan 8.280 nan 0.000 0.518 262 M N -0.352 119.394 119.600 0.243 0.000 2.260 262 M HA -0.254 4.217 4.480 -0.014 0.000 0.261 262 M C 1.145 177.509 176.300 0.106 0.000 1.066 262 M CA 1.512 56.896 55.300 0.140 0.000 1.082 262 M CB -0.848 31.806 32.600 0.092 0.000 1.388 262 M HN 0.219 nan 8.290 nan 0.000 0.419 263 D N 0.227 120.686 120.400 0.099 0.000 2.312 263 D HA -0.034 4.598 4.640 -0.014 0.000 0.211 263 D C 1.727 178.040 176.300 0.021 0.000 0.964 263 D CA 1.327 55.359 54.000 0.054 0.000 0.877 263 D CB 0.344 41.173 40.800 0.048 0.000 0.924 263 D HN 0.485 nan 8.370 nan 0.000 0.515 264 S N -2.262 113.445 115.700 0.012 0.000 2.784 264 S HA 0.092 4.553 4.470 -0.014 0.000 0.266 264 S C 0.416 174.933 174.600 -0.138 0.000 1.079 264 S CA -0.524 57.624 58.200 -0.088 0.000 0.989 264 S CB 0.495 63.595 63.200 -0.166 0.000 0.926 264 S HN -0.018 nan 8.310 nan 0.000 0.497 265 Y N 3.335 123.608 120.300 -0.045 0.000 2.301 265 Y HA 0.412 4.953 4.550 -0.014 0.000 0.325 265 Y C 1.104 177.003 175.900 -0.001 0.000 1.203 265 Y CA -0.455 57.630 58.100 -0.025 0.000 1.255 265 Y CB 0.613 39.062 38.460 -0.019 0.000 1.232 265 Y HN 0.082 nan 8.280 nan 0.000 0.501 266 D N 1.769 122.279 120.400 0.182 0.000 2.194 266 D HA 0.024 4.656 4.640 -0.014 0.000 0.204 266 D C 0.026 176.377 176.300 0.084 0.000 0.964 266 D CA 1.512 55.573 54.000 0.103 0.000 0.846 266 D CB 0.567 41.413 40.800 0.078 0.000 0.962 266 D HN 0.327 nan 8.370 nan 0.000 0.490 267 I N 1.059 121.680 120.570 0.085 0.000 2.534 267 I HA 0.194 4.356 4.170 -0.014 0.000 0.288 267 I C -0.979 175.108 176.117 -0.050 0.000 1.077 267 I CA -0.696 60.606 61.300 0.002 0.000 1.051 267 I CB 3.060 41.038 38.000 -0.036 0.000 1.234 267 I HN -0.393 nan 8.210 nan 0.000 0.425 268 V N 7.294 127.174 119.914 -0.056 0.000 2.487 268 V HA 0.486 4.598 4.120 -0.014 0.000 0.298 268 V C -0.336 175.672 176.094 -0.144 0.000 1.028 268 V CA -0.478 61.768 62.300 -0.090 0.000 0.860 268 V CB 2.151 33.992 31.823 0.029 0.000 0.991 268 V HN 0.461 nan 8.190 nan 0.000 0.427 269 L N 5.547 126.627 121.223 -0.238 0.000 2.342 269 L HA 0.560 4.891 4.340 -0.014 0.000 0.276 269 L C -0.512 176.256 176.870 -0.170 0.000 0.997 269 L CA -0.651 54.045 54.840 -0.239 0.000 0.838 269 L CB 1.881 43.672 42.059 -0.446 0.000 1.224 269 L HN 0.350 nan 8.230 nan 0.000 0.416 270 V N 3.232 123.077 119.914 -0.115 0.000 2.546 270 V HA 0.110 4.221 4.120 -0.014 0.000 0.284 270 V C 0.537 176.587 176.094 -0.073 0.000 1.050 270 V CA -0.377 61.857 62.300 -0.109 0.000 0.981 270 V CB 1.214 32.976 31.823 -0.102 0.000 0.990 270 V HN 0.863 nan 8.190 nan 0.000 0.474 271 Q N 1.940 121.687 119.800 -0.089 0.000 2.402 271 Q HA -0.236 4.095 4.340 -0.014 0.000 0.356 271 Q C -0.136 175.872 176.000 0.013 0.000 1.344 271 Q CA 0.789 56.555 55.803 -0.062 0.000 1.062 271 Q CB -0.746 27.942 28.738 -0.082 0.000 1.268 271 Q HN 0.760 nan 8.270 nan 0.000 0.383 272 D N 0.712 121.160 120.400 0.080 0.000 2.414 272 D HA 0.092 4.724 4.640 -0.014 0.000 0.232 272 D C 0.185 176.592 176.300 0.178 0.000 1.070 272 D CA -0.391 53.682 54.000 0.120 0.000 0.839 272 D CB 0.893 41.751 40.800 0.096 0.000 1.079 272 D HN 0.097 nan 8.370 nan 0.000 0.521 273 E N 1.659 121.921 120.200 0.103 0.000 2.370 273 E HA 0.094 4.435 4.350 -0.014 0.000 0.194 273 E C 0.231 176.857 176.600 0.043 0.000 1.057 273 E CA -0.111 56.323 56.400 0.058 0.000 1.011 273 E CB 0.266 30.011 29.700 0.075 0.000 1.132 273 E HN 0.443 nan 8.360 nan 0.000 0.450 274 S N -0.788 114.964 115.700 0.086 0.000 2.704 274 S HA 0.523 4.985 4.470 -0.014 0.000 0.296 274 S C 0.156 174.811 174.600 0.091 0.000 1.138 274 S CA -0.750 57.489 58.200 0.066 0.000 0.875 274 S CB 1.150 64.389 63.200 0.064 0.000 1.151 274 S HN 0.114 nan 8.310 nan 0.000 0.500 275 L N 1.389 122.632 121.223 0.034 0.000 2.965 275 L HA 0.346 4.678 4.340 -0.014 0.000 0.254 275 L C 2.187 179.077 176.870 0.033 0.000 1.220 275 L CA -0.025 54.811 54.840 -0.007 0.000 1.023 275 L CB -0.011 41.930 42.059 -0.196 0.000 1.355 275 L HN 0.956 nan 8.230 nan 0.000 0.545 276 E N 0.120 120.349 120.200 0.048 0.000 2.077 276 E HA -0.163 4.179 4.350 -0.014 0.000 0.193 276 E C 1.751 178.374 176.600 0.038 0.000 0.989 276 E CA 1.565 57.992 56.400 0.045 0.000 0.800 276 E CB -0.177 29.546 29.700 0.037 0.000 0.746 276 E HN 0.284 nan 8.360 nan 0.000 0.452 277 V N 2.174 122.100 119.914 0.020 0.000 2.287 277 V HA -0.290 3.822 4.120 -0.014 0.000 0.248 277 V C 2.779 178.891 176.094 0.031 0.000 1.053 277 V CA 2.142 64.445 62.300 0.005 0.000 1.027 277 V CB -0.978 30.821 31.823 -0.040 0.000 0.646 277 V HN 0.508 nan 8.190 nan 0.000 0.447 278 A N 0.266 123.117 122.820 0.051 0.000 1.902 278 A HA -0.227 4.085 4.320 -0.014 0.000 0.217 278 A C 2.048 179.729 177.584 0.161 0.000 1.181 278 A CA 2.014 54.123 52.037 0.119 0.000 0.623 278 A CB -0.681 18.411 19.000 0.154 0.000 0.818 278 A HN 0.588 nan 8.150 nan 0.000 0.443 279 N N 0.399 119.191 118.700 0.153 0.000 2.223 279 N HA -0.132 4.600 4.740 -0.014 0.000 0.185 279 N C 2.073 177.628 175.510 0.076 0.000 1.016 279 N CA 1.752 54.888 53.050 0.142 0.000 0.863 279 N CB -0.371 38.193 38.487 0.128 0.000 0.983 279 N HN 0.675 nan 8.380 nan 0.000 0.429 280 S N 0.277 116.010 115.700 0.055 0.000 2.395 280 S HA 0.059 4.520 4.470 -0.014 0.000 0.225 280 S C 2.096 176.710 174.600 0.023 0.000 1.027 280 S CA 0.246 58.465 58.200 0.032 0.000 0.965 280 S CB -0.465 62.748 63.200 0.022 0.000 0.812 280 S HN 0.182 nan 8.310 nan 0.000 0.482 281 I N 1.710 122.299 120.570 0.031 0.000 2.208 281 I HA -0.168 3.994 4.170 -0.014 0.000 0.245 281 I C 2.413 178.538 176.117 0.014 0.000 1.097 281 I CA 1.282 62.595 61.300 0.023 0.000 1.363 281 I CB -0.411 37.608 38.000 0.033 0.000 1.051 281 I HN 0.281 nan 8.210 nan 0.000 0.413 282 L N -0.187 121.052 121.223 0.027 0.000 2.079 282 L HA -0.257 4.074 4.340 -0.014 0.000 0.210 282 L C 2.608 179.451 176.870 -0.045 0.000 1.081 282 L CA 1.067 55.898 54.840 -0.014 0.000 0.752 282 L CB -0.544 41.509 42.059 -0.010 0.000 0.896 282 L HN 0.280 nan 8.230 nan 0.000 0.433 283 Q N 0.731 120.520 119.800 -0.017 0.000 2.124 283 Q HA -0.193 4.139 4.340 -0.014 0.000 0.202 283 Q C 2.057 178.038 176.000 -0.031 0.000 0.977 283 Q CA 1.705 57.495 55.803 -0.022 0.000 0.850 283 Q CB -0.001 28.738 28.738 0.001 0.000 0.901 283 Q HN 0.372 nan 8.270 nan 0.000 0.429 284 K N -0.735 119.651 120.400 -0.023 0.000 2.155 284 K HA -0.004 4.308 4.320 -0.014 0.000 0.203 284 K C 1.968 178.546 176.600 -0.036 0.000 1.052 284 K CA 1.170 57.442 56.287 -0.024 0.000 0.948 284 K CB 0.014 32.504 32.500 -0.017 0.000 0.728 284 K HN 0.222 nan 8.250 nan 0.000 0.448 285 I N 0.708 121.249 120.570 -0.049 0.000 2.333 285 I HA -0.108 4.053 4.170 -0.014 0.000 0.246 285 I C 1.028 177.088 176.117 -0.095 0.000 1.106 285 I CA 0.625 61.890 61.300 -0.059 0.000 1.411 285 I CB 0.092 38.061 38.000 -0.052 0.000 1.082 285 I HN -0.016 nan 8.210 nan 0.000 0.420 286 L N 0.000 121.125 121.223 -0.164 0.000 2.949 286 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 286 L CA 0.000 54.646 54.840 -0.323 0.000 0.813 286 L CB 0.000 41.649 42.059 -0.683 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502