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 3p94_1_C DATA FIRST_RESID 27 DATA SEQUENCE GDWAQFGRYA EANKTVKVPS NVVFXGNSIT DGWWPADSTF FIRNNFVDRG DATA SEQUENCE ISGQTTSEXL VRFRQDVINL KPKAVVILAG INDIAHNNGV IALENVFGNL DATA SEQUENCE VSXAELAKAN HIKVIFCSVL PAYDFPWRPG XQPADKVIQL NKWIKEYADK DATA SEQUENCE NGLTYVDYHS AXKDERNGLP ANLSKDGVHP TLEGYKIXEK IVLEAIHKTV 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 27 G HA2 0.000 nan 3.960 nan 0.000 0.244 27 G HA3 0.000 3.978 3.960 0.029 0.000 0.244 27 G C 0.000 174.973 174.900 0.122 0.000 0.946 27 G CA 0.000 45.148 45.100 0.081 0.000 0.502 28 D N -0.053 120.415 120.400 0.113 0.000 2.483 28 D HA 0.195 4.853 4.640 0.029 0.000 0.220 28 D C 0.935 177.330 176.300 0.158 0.000 1.173 28 D CA -0.701 53.392 54.000 0.155 0.000 0.964 28 D CB 0.145 41.014 40.800 0.115 0.000 1.046 28 D HN 0.386 nan 8.370 nan 0.000 0.517 29 W N 4.294 125.623 121.300 0.049 0.000 2.317 29 W HA -0.244 4.434 4.660 0.030 0.000 0.318 29 W C 1.650 178.161 176.519 -0.013 0.000 1.227 29 W CA 2.222 59.581 57.345 0.023 0.000 1.269 29 W CB -0.124 29.357 29.460 0.035 0.000 1.155 29 W HN 0.438 nan 8.180 nan 0.000 0.484 30 A N -0.385 122.390 122.820 -0.076 0.000 2.208 30 A HA 0.004 4.342 4.320 0.029 0.000 0.209 30 A C 0.951 178.255 177.584 -0.466 0.000 1.161 30 A CA 0.922 52.645 52.037 -0.524 0.000 0.782 30 A CB -0.537 18.193 19.000 -0.450 0.000 0.816 30 A HN 0.453 nan 8.150 nan 0.000 0.477 31 Q N -2.220 117.447 119.800 -0.222 0.000 2.460 31 Q HA -0.233 4.125 4.340 0.029 0.000 0.311 31 Q C 0.030 175.966 176.000 -0.106 0.000 1.396 31 Q CA 0.455 56.173 55.803 -0.142 0.000 0.838 31 Q CB -2.007 26.619 28.738 -0.186 0.000 1.140 31 Q HN 0.690 nan 8.270 nan 0.000 0.415 32 F N -0.739 119.211 119.950 -0.000 0.000 2.216 32 F HA -0.084 4.461 4.527 0.029 0.000 0.300 32 F C 2.337 178.137 175.800 0.001 0.000 1.085 32 F CA 1.590 59.603 58.000 0.022 0.000 1.326 32 F CB -0.169 38.855 39.000 0.042 0.000 1.027 32 F HN 0.418 nan 8.300 nan 0.000 0.497 33 G N -0.735 108.157 108.800 0.153 0.000 2.471 33 G HA2 -0.252 3.725 3.960 0.029 0.000 0.219 33 G HA3 -0.252 3.725 3.960 0.029 0.000 0.219 33 G C 1.681 176.557 174.900 -0.041 0.000 1.125 33 G CA 0.580 45.712 45.100 0.052 0.000 0.775 33 G HN 0.189 nan 8.290 nan 0.000 0.548 34 R N -0.232 120.194 120.500 -0.124 0.000 2.073 34 R HA -0.065 4.293 4.340 0.029 0.000 0.234 34 R C 1.241 177.284 176.300 -0.428 0.000 1.134 34 R CA 1.395 57.287 56.100 -0.346 0.000 0.952 34 R CB -0.485 29.509 30.300 -0.509 0.000 0.850 34 R HN 0.415 nan 8.270 nan 0.000 0.433 35 Y N -0.970 119.312 120.300 -0.029 0.000 2.500 35 Y HA 0.487 5.055 4.550 0.030 0.000 0.246 35 Y C 1.582 177.476 175.900 -0.012 0.000 1.146 35 Y CA -0.143 57.934 58.100 -0.039 0.000 1.230 35 Y CB 0.101 38.527 38.460 -0.055 0.000 1.214 35 Y HN 0.162 nan 8.280 nan 0.000 0.526 36 A N 0.424 123.323 122.820 0.132 0.000 1.892 36 A HA -0.212 4.125 4.320 0.029 0.000 0.218 36 A C 2.153 179.773 177.584 0.060 0.000 1.188 36 A CA 2.159 54.256 52.037 0.100 0.000 0.631 36 A CB -0.226 18.823 19.000 0.081 0.000 0.822 36 A HN 0.272 nan 8.150 nan 0.000 0.447 37 E N -0.439 119.785 120.200 0.039 0.000 2.072 37 E HA -0.042 4.325 4.350 0.029 0.000 0.190 37 E C 2.420 179.034 176.600 0.024 0.000 0.982 37 E CA 1.156 57.568 56.400 0.019 0.000 0.803 37 E CB -0.708 28.993 29.700 0.001 0.000 0.755 37 E HN 0.560 nan 8.360 nan 0.000 0.453 38 A N 2.080 124.928 122.820 0.046 0.000 1.940 38 A HA -0.219 4.118 4.320 0.029 0.000 0.219 38 A C 1.902 179.498 177.584 0.020 0.000 1.176 38 A CA 1.617 53.680 52.037 0.044 0.000 0.631 38 A CB -0.552 18.520 19.000 0.118 0.000 0.814 38 A HN 0.151 nan 8.150 nan 0.000 0.446 39 N N 0.197 118.915 118.700 0.031 0.000 2.223 39 N HA -0.122 4.636 4.740 0.029 0.000 0.185 39 N C 1.420 176.928 175.510 -0.003 0.000 1.016 39 N CA 1.303 54.355 53.050 0.003 0.000 0.863 39 N CB -0.310 38.189 38.487 0.019 0.000 0.983 39 N HN 0.579 nan 8.380 nan 0.000 0.429 40 K N -0.139 120.264 120.400 0.004 0.000 2.362 40 K HA -0.017 4.321 4.320 0.029 0.000 0.200 40 K C 1.169 177.765 176.600 -0.006 0.000 1.046 40 K CA 1.309 57.595 56.287 -0.001 0.000 0.952 40 K CB 0.013 32.513 32.500 0.001 0.000 0.753 40 K HN 0.377 nan 8.250 nan 0.000 0.466 41 T N -2.656 111.892 114.554 -0.009 0.000 3.084 41 T HA 0.184 4.551 4.350 0.029 0.000 0.270 41 T C 0.451 175.140 174.700 -0.018 0.000 1.008 41 T CA -0.484 61.609 62.100 -0.012 0.000 0.900 41 T CB 0.154 69.015 68.868 -0.012 0.000 1.084 41 T HN -0.248 nan 8.240 nan 0.000 0.538 42 V N 2.616 122.517 119.914 -0.023 0.000 2.572 42 V HA 0.220 4.358 4.120 0.029 0.000 0.291 42 V C 0.613 176.694 176.094 -0.022 0.000 1.039 42 V CA -0.700 61.583 62.300 -0.029 0.000 1.055 42 V CB 0.935 32.731 31.823 -0.044 0.000 0.969 42 V HN 0.452 nan 8.190 nan 0.000 0.482 43 K N 4.318 124.707 120.400 -0.018 0.000 2.383 43 K HA 0.341 4.679 4.320 0.029 0.000 0.286 43 K C -0.999 175.593 176.600 -0.013 0.000 1.051 43 K CA -0.208 56.071 56.287 -0.013 0.000 0.974 43 K CB 0.645 33.139 32.500 -0.010 0.000 0.968 43 K HN 0.497 nan 8.250 nan 0.000 0.475 44 V N 7.131 127.039 119.914 -0.011 0.000 2.448 44 V HA 0.335 4.473 4.120 0.029 0.000 0.295 44 V C -1.811 174.280 176.094 -0.005 0.000 1.025 44 V CA -1.657 60.636 62.300 -0.010 0.000 0.859 44 V CB 1.251 33.066 31.823 -0.013 0.000 0.988 44 V HN 0.922 nan 8.190 nan 0.000 0.431 45 P HA 0.283 nan 4.420 nan 0.000 0.271 45 P C -0.226 177.073 177.300 -0.001 0.000 1.216 45 P CA -0.053 63.045 63.100 -0.002 0.000 0.776 45 P CB 1.006 32.708 31.700 0.003 0.000 0.881 46 S N 1.117 116.815 115.700 -0.004 0.000 2.738 46 S HA 0.240 4.728 4.470 0.029 0.000 0.284 46 S C 0.859 175.472 174.600 0.021 0.000 1.146 46 S CA -0.449 57.753 58.200 0.004 0.000 0.997 46 S CB 1.199 64.394 63.200 -0.008 0.000 1.081 46 S HN 0.530 nan 8.310 nan 0.000 0.553 47 N N -0.380 118.350 118.700 0.050 0.000 2.358 47 N HA 0.161 4.919 4.740 0.029 0.000 0.209 47 N C -0.606 174.955 175.510 0.084 0.000 1.033 47 N CA 0.726 53.826 53.050 0.084 0.000 1.021 47 N CB -0.392 38.176 38.487 0.134 0.000 1.244 47 N HN 0.512 nan 8.380 nan 0.000 0.523 48 V N 1.149 121.148 119.914 0.141 0.000 2.577 48 V HA 0.477 4.614 4.120 0.029 0.000 0.303 48 V C -0.819 175.330 176.094 0.091 0.000 1.042 48 V CA -0.925 61.407 62.300 0.054 0.000 0.872 48 V CB 1.850 33.630 31.823 -0.072 0.000 0.998 48 V HN 0.031 nan 8.190 nan 0.000 0.423 49 V N 5.104 125.019 119.914 0.001 0.000 2.435 49 V HA 0.541 4.679 4.120 0.029 0.000 0.290 49 V C -0.355 175.767 176.094 0.047 0.000 1.030 49 V CA -0.316 61.994 62.300 0.016 0.000 0.881 49 V CB 1.443 33.205 31.823 -0.101 0.000 0.983 49 V HN 0.634 nan 8.190 nan 0.000 0.445 53 N N -1.300 117.523 118.700 0.204 0.000 2.818 53 N HA 0.376 5.133 4.740 0.029 0.000 0.312 53 N C 1.551 177.185 175.510 0.205 0.000 1.368 53 N CA 0.565 53.715 53.050 0.168 0.000 0.817 53 N CB -0.180 38.398 38.487 0.153 0.000 1.116 53 N HN 0.335 nan 8.380 nan 0.000 0.519 54 S N -0.541 115.283 115.700 0.208 0.000 2.399 54 S HA -0.005 4.483 4.470 0.029 0.000 0.231 54 S C 1.854 176.661 174.600 0.344 0.000 1.022 54 S CA 0.765 59.116 58.200 0.250 0.000 0.983 54 S CB -0.744 62.645 63.200 0.315 0.000 0.803 54 S HN 0.435 nan 8.310 nan 0.000 0.480 55 I N 1.606 122.379 120.570 0.338 0.000 2.252 55 I HA -0.156 4.032 4.170 0.029 0.000 0.245 55 I C 2.490 178.895 176.117 0.480 0.000 1.102 55 I CA 1.166 62.674 61.300 0.346 0.000 1.385 55 I CB -0.732 37.383 38.000 0.192 0.000 1.064 55 I HN 0.261 nan 8.210 nan 0.000 0.414 56 T N -0.556 114.286 114.554 0.479 0.000 2.812 56 T HA -0.172 4.196 4.350 0.029 0.000 0.264 56 T C 1.623 176.635 174.700 0.521 0.000 1.042 56 T CA 1.358 63.833 62.100 0.626 0.000 1.140 56 T CB -0.265 68.924 68.868 0.536 0.000 0.870 56 T HN 0.262 nan 8.240 nan 0.000 0.445 57 D N 1.016 121.633 120.400 0.361 0.000 2.218 57 D HA -0.021 4.636 4.640 0.029 0.000 0.204 57 D C 2.179 178.663 176.300 0.306 0.000 0.976 57 D CA 0.905 55.073 54.000 0.280 0.000 0.853 57 D CB -0.480 40.431 40.800 0.186 0.000 0.939 57 D HN 0.465 nan 8.370 nan 0.000 0.481 58 G N -0.930 108.071 108.800 0.336 0.000 2.880 58 G HA2 -0.175 3.802 3.960 0.029 0.000 0.209 58 G HA3 -0.175 3.802 3.960 0.029 0.000 0.209 58 G C 1.312 176.304 174.900 0.155 0.000 1.157 58 G CA -0.225 45.048 45.100 0.290 0.000 0.779 58 G HN 0.211 nan 8.290 nan 0.000 0.539 59 W N 0.562 121.833 121.300 -0.048 0.000 2.358 59 W HA -0.024 4.653 4.660 0.028 0.000 0.303 59 W C 1.973 178.432 176.519 -0.100 0.000 1.208 59 W CA 0.584 57.649 57.345 -0.466 0.000 1.274 59 W CB -0.667 28.773 29.460 -0.033 0.000 1.138 59 W HN 0.354 nan 8.180 nan 0.000 0.515 60 W N 2.643 124.163 121.300 0.368 0.000 2.354 60 W HA -0.186 4.491 4.660 0.029 0.000 0.315 60 W C -0.409 176.185 176.519 0.125 0.000 1.206 60 W CA 2.653 60.157 57.345 0.264 0.000 1.290 60 W CB -1.508 28.077 29.460 0.208 0.000 1.152 60 W HN -0.247 nan 8.180 nan 0.000 0.489 61 P HA -0.161 nan 4.420 nan 0.000 0.219 61 P C 1.197 178.402 177.300 -0.157 0.000 1.146 61 P CA 2.784 65.853 63.100 -0.050 0.000 0.808 61 P CB -0.471 31.320 31.700 0.153 0.000 0.779 62 A N -0.783 121.972 122.820 -0.108 0.000 1.930 62 A HA -0.050 4.288 4.320 0.029 0.000 0.215 62 A C 1.174 178.680 177.584 -0.130 0.000 1.176 62 A CA 1.294 53.269 52.037 -0.104 0.000 0.632 62 A CB -0.533 18.391 19.000 -0.127 0.000 0.819 62 A HN 0.093 nan 8.150 nan 0.000 0.445 63 D N -1.410 118.903 120.400 -0.145 0.000 2.429 63 D HA 0.208 4.866 4.640 0.029 0.000 0.255 63 D C 0.999 177.178 176.300 -0.203 0.000 1.257 63 D CA 0.495 54.425 54.000 -0.116 0.000 0.890 63 D CB 0.603 41.407 40.800 0.007 0.000 1.267 63 D HN 0.145 nan 8.370 nan 0.000 0.521 64 S N 0.627 116.054 115.700 -0.456 0.000 2.440 64 S HA -0.201 4.286 4.470 0.029 0.000 0.240 64 S C 1.544 176.020 174.600 -0.207 0.000 1.014 64 S CA 1.754 59.482 58.200 -0.787 0.000 0.980 64 S CB -0.414 62.258 63.200 -0.879 0.000 0.775 64 S HN 0.441 nan 8.310 nan 0.000 0.499 65 T N -2.807 111.688 114.554 -0.098 0.000 3.054 65 T HA 0.289 4.656 4.350 0.029 0.000 0.255 65 T C 1.040 175.693 174.700 -0.077 0.000 1.035 65 T CA -0.177 61.905 62.100 -0.030 0.000 0.941 65 T CB -0.527 68.314 68.868 -0.045 0.000 1.026 65 T HN 0.271 nan 8.240 nan 0.000 0.533 66 F N 2.210 121.997 119.950 -0.272 0.000 2.095 66 F HA 0.016 4.559 4.527 0.027 0.000 0.298 66 F C 1.299 176.745 175.800 -0.591 0.000 1.104 66 F CA 0.862 58.565 58.000 -0.495 0.000 1.232 66 F CB -0.584 37.936 39.000 -0.801 0.000 0.987 66 F HN 0.194 nan 8.300 nan 0.000 0.475 67 F N -0.171 119.446 119.950 -0.556 0.000 2.128 67 F HA -0.059 4.486 4.527 0.030 0.000 0.295 67 F C 2.351 177.886 175.800 -0.443 0.000 1.100 67 F CA 1.340 58.983 58.000 -0.595 0.000 1.260 67 F CB -1.150 37.673 39.000 -0.294 0.000 1.009 67 F HN 0.038 nan 8.300 nan 0.000 0.476 68 I N 1.406 121.933 120.570 -0.072 0.000 2.179 68 I HA -0.277 3.911 4.170 0.029 0.000 0.242 68 I C 2.705 178.705 176.117 -0.195 0.000 1.088 68 I CA 1.565 62.813 61.300 -0.087 0.000 1.357 68 I CB -0.395 37.605 38.000 0.001 0.000 1.051 68 I HN 0.117 nan 8.210 nan 0.000 0.409 69 R N 0.119 120.473 120.500 -0.245 0.000 2.189 69 R HA -0.060 4.298 4.340 0.029 0.000 0.223 69 R C 1.088 177.166 176.300 -0.370 0.000 1.092 69 R CA 1.549 57.501 56.100 -0.246 0.000 0.989 69 R CB -0.796 29.392 30.300 -0.187 0.000 0.876 69 R HN 0.414 nan 8.270 nan 0.000 0.457 70 N N 0.739 119.050 118.700 -0.648 0.000 2.205 70 N HA -0.049 4.709 4.740 0.029 0.000 0.201 70 N C -0.466 174.531 175.510 -0.854 0.000 1.128 70 N CA 0.095 52.569 53.050 -0.960 0.000 0.867 70 N CB 0.294 37.645 38.487 -1.894 0.000 0.996 70 N HN 0.201 nan 8.380 nan 0.000 0.503 71 N N 0.628 119.039 118.700 -0.482 0.000 2.738 71 N HA -0.195 4.563 4.740 0.029 0.000 0.249 71 N C -1.575 173.929 175.510 -0.010 0.000 1.047 71 N CA 0.363 53.295 53.050 -0.195 0.000 0.707 71 N CB -1.597 36.828 38.487 -0.103 0.000 0.937 71 N HN 0.007 nan 8.380 nan 0.000 0.545 72 F N -0.695 119.195 119.950 -0.100 0.000 2.458 72 F HA 0.577 5.119 4.527 0.026 0.000 0.330 72 F C 0.759 176.546 175.800 -0.021 0.000 1.082 72 F CA -1.357 56.628 58.000 -0.024 0.000 0.995 72 F CB 1.377 40.300 39.000 -0.128 0.000 1.170 72 F HN -0.159 nan 8.300 nan 0.000 0.478 73 V N 1.984 121.998 119.914 0.168 0.000 2.347 73 V HA 0.193 4.331 4.120 0.029 0.000 0.280 73 V C -0.552 175.403 176.094 -0.231 0.000 1.021 73 V CA -0.776 61.483 62.300 -0.068 0.000 0.847 73 V CB 1.290 33.062 31.823 -0.085 0.000 0.990 73 V HN 0.608 nan 8.190 nan 0.000 0.444 74 D N 5.122 125.173 120.400 -0.582 0.000 2.339 74 D HA 0.259 4.917 4.640 0.029 0.000 0.241 74 D C 0.505 176.418 176.300 -0.645 0.000 1.183 74 D CA -0.307 53.166 54.000 -0.878 0.000 0.859 74 D CB 0.686 40.572 40.800 -1.524 0.000 1.067 74 D HN 0.293 nan 8.370 nan 0.000 0.484 75 R N 3.006 123.242 120.500 -0.439 0.000 2.690 75 R HA 0.318 4.675 4.340 0.029 0.000 0.419 75 R C 0.340 176.606 176.300 -0.056 0.000 1.090 75 R CA -0.557 55.213 56.100 -0.551 0.000 1.064 75 R CB 1.015 31.046 30.300 -0.449 0.000 1.391 75 R HN 0.444 nan 8.270 nan 0.000 0.586 76 G N 0.769 109.616 108.800 0.079 0.000 2.403 76 G HA2 0.479 4.457 3.960 0.029 0.000 0.259 76 G HA3 0.479 4.457 3.960 0.029 0.000 0.259 76 G C -0.168 174.875 174.900 0.238 0.000 1.244 76 G CA -0.242 44.979 45.100 0.202 0.000 0.849 76 G HN 0.157 nan 8.290 nan 0.000 0.532 77 I N 1.399 122.066 120.570 0.161 0.000 2.468 77 I HA 0.154 4.341 4.170 0.029 0.000 0.285 77 I C 0.565 176.709 176.117 0.044 0.000 1.039 77 I CA -0.697 60.648 61.300 0.074 0.000 1.074 77 I CB 2.018 40.020 38.000 0.004 0.000 1.228 77 I HN 0.532 nan 8.210 nan 0.000 0.436 78 S N 4.335 120.053 115.700 0.030 0.000 2.573 78 S HA 0.168 4.655 4.470 0.029 0.000 0.297 78 S C 1.369 175.961 174.600 -0.013 0.000 1.280 78 S CA 1.261 59.475 58.200 0.023 0.000 1.061 78 S CB 0.260 63.449 63.200 -0.017 0.000 0.812 78 S HN 1.162 nan 8.310 nan 0.000 0.500 79 G N 3.210 112.016 108.800 0.011 0.000 2.189 79 G HA2 -0.244 3.734 3.960 0.029 0.000 0.267 79 G HA3 -0.244 3.734 3.960 0.029 0.000 0.267 79 G C 0.095 174.977 174.900 -0.030 0.000 0.975 79 G CA 0.579 45.670 45.100 -0.015 0.000 0.644 79 G HN 0.804 nan 8.290 nan 0.000 0.537 80 Q N 1.071 120.851 119.800 -0.034 0.000 2.352 80 Q HA 0.457 4.815 4.340 0.029 0.000 0.260 80 Q C 1.003 176.992 176.000 -0.019 0.000 0.976 80 Q CA 0.782 56.539 55.803 -0.077 0.000 0.881 80 Q CB 0.935 29.617 28.738 -0.093 0.000 1.235 80 Q HN 0.587 nan 8.270 nan 0.000 0.419 81 T N -2.460 112.074 114.554 -0.033 0.000 2.910 81 T HA 0.181 4.549 4.350 0.029 0.000 0.279 81 T C 1.373 176.095 174.700 0.038 0.000 0.989 81 T CA -0.118 62.002 62.100 0.033 0.000 0.968 81 T CB 1.025 69.933 68.868 0.067 0.000 1.135 81 T HN 0.713 nan 8.240 nan 0.000 0.562 82 T N -1.244 113.356 114.554 0.077 0.000 2.881 82 T HA -0.082 4.286 4.350 0.029 0.000 0.270 82 T C 2.052 176.794 174.700 0.070 0.000 1.068 82 T CA 1.400 63.544 62.100 0.075 0.000 1.131 82 T CB -0.915 68.003 68.868 0.083 0.000 0.871 82 T HN 0.471 nan 8.240 nan 0.000 0.479 83 S N 1.454 117.220 115.700 0.109 0.000 2.345 83 S HA 0.026 4.513 4.470 0.029 0.000 0.220 83 S C 1.006 175.730 174.600 0.206 0.000 1.031 83 S CA 0.779 59.105 58.200 0.210 0.000 0.996 83 S CB -0.250 63.155 63.200 0.342 0.000 0.882 83 S HN 0.671 nan 8.310 nan 0.000 0.445 87 V N 0.917 120.925 119.914 0.156 0.000 2.379 87 V HA -0.091 4.047 4.120 0.029 0.000 0.245 87 V C 2.504 178.688 176.094 0.150 0.000 1.044 87 V CA 2.249 64.680 62.300 0.219 0.000 1.036 87 V CB -0.595 31.444 31.823 0.360 0.000 0.664 87 V HN 0.457 nan 8.190 nan 0.000 0.453 88 R N -1.123 119.333 120.500 -0.073 0.000 2.275 88 R HA -0.049 4.308 4.340 0.029 0.000 0.199 88 R C 2.071 178.422 176.300 0.085 0.000 0.989 88 R CA 0.545 56.521 56.100 -0.207 0.000 1.016 88 R CB -0.248 29.846 30.300 -0.345 0.000 0.918 88 R HN 0.430 nan 8.270 nan 0.000 0.473 89 F N 1.557 121.512 119.950 0.009 0.000 2.120 89 F HA -0.252 4.292 4.527 0.029 0.000 0.300 89 F C 2.464 178.293 175.800 0.049 0.000 1.095 89 F CA 2.034 60.047 58.000 0.021 0.000 1.249 89 F CB -0.112 38.899 39.000 0.018 0.000 0.995 89 F HN -0.025 nan 8.300 nan 0.000 0.480 90 R N -0.026 120.613 120.500 0.231 0.000 2.081 90 R HA -0.212 4.146 4.340 0.029 0.000 0.235 90 R C 2.406 178.753 176.300 0.078 0.000 1.131 90 R CA 1.922 58.109 56.100 0.146 0.000 0.960 90 R CB -0.501 29.908 30.300 0.182 0.000 0.856 90 R HN 0.470 nan 8.270 nan 0.000 0.436 91 Q N -0.146 119.748 119.800 0.158 0.000 1.994 91 Q HA -0.137 4.221 4.340 0.029 0.000 0.198 91 Q C 0.698 176.715 176.000 0.029 0.000 0.976 91 Q CA 1.827 57.712 55.803 0.137 0.000 0.828 91 Q CB 0.155 29.082 28.738 0.315 0.000 0.894 91 Q HN 0.334 nan 8.270 nan 0.000 0.432 92 D N -0.682 119.709 120.400 -0.015 0.000 2.340 92 D HA 0.028 4.685 4.640 0.029 0.000 0.220 92 D C 1.079 177.243 176.300 -0.226 0.000 1.039 92 D CA 0.280 54.217 54.000 -0.106 0.000 0.866 92 D CB 0.964 41.711 40.800 -0.088 0.000 0.913 92 D HN 0.116 nan 8.370 nan 0.000 0.523 93 V N -0.211 119.508 119.914 -0.326 0.000 3.658 93 V HA 0.001 4.139 4.120 0.029 0.000 0.197 93 V C 2.056 177.956 176.094 -0.323 0.000 1.295 93 V CA -0.243 61.776 62.300 -0.469 0.000 1.298 93 V CB 0.174 31.363 31.823 -1.056 0.000 1.347 93 V HN -0.062 nan 8.190 nan 0.000 0.548 94 I N 1.845 122.236 120.570 -0.298 0.000 2.118 94 I HA -0.221 3.966 4.170 0.029 0.000 0.241 94 I C 2.088 178.165 176.117 -0.067 0.000 1.070 94 I CA 1.860 63.088 61.300 -0.119 0.000 1.327 94 I CB -1.516 36.476 38.000 -0.014 0.000 1.034 94 I HN 0.395 nan 8.210 nan 0.000 0.405 95 N N 0.725 119.394 118.700 -0.052 0.000 2.520 95 N HA -0.058 4.699 4.740 0.029 0.000 0.185 95 N C 1.722 177.210 175.510 -0.037 0.000 1.068 95 N CA 0.618 53.652 53.050 -0.027 0.000 0.911 95 N CB -0.187 38.297 38.487 -0.006 0.000 0.961 95 N HN 0.406 nan 8.380 nan 0.000 0.446 96 L N 0.302 121.487 121.223 -0.065 0.000 2.591 96 L HA 0.136 4.494 4.340 0.029 0.000 0.228 96 L C 0.127 176.968 176.870 -0.048 0.000 1.133 96 L CA 0.022 54.826 54.840 -0.061 0.000 0.880 96 L CB -0.198 41.809 42.059 -0.087 0.000 1.033 96 L HN 0.008 nan 8.230 nan 0.000 0.450 97 K N 0.086 120.460 120.400 -0.044 0.000 3.490 97 K HA -0.170 4.167 4.320 0.029 0.000 0.273 97 K C -2.296 174.291 176.600 -0.021 0.000 0.916 97 K CA -0.188 56.085 56.287 -0.023 0.000 0.718 97 K CB -1.324 31.174 32.500 -0.004 0.000 1.477 97 K HN 0.274 nan 8.250 nan 0.000 0.452 98 P HA 0.039 nan 4.420 nan 0.000 0.276 98 P C 0.140 177.433 177.300 -0.011 0.000 1.261 98 P CA -0.349 62.735 63.100 -0.026 0.000 0.800 98 P CB 0.845 32.515 31.700 -0.050 0.000 1.066 99 K N -0.006 120.394 120.400 0.001 0.000 2.097 99 K HA 0.133 4.471 4.320 0.029 0.000 0.205 99 K C 0.919 177.514 176.600 -0.009 0.000 1.050 99 K CA 1.215 57.505 56.287 0.006 0.000 0.938 99 K CB -0.062 32.446 32.500 0.015 0.000 0.718 99 K HN 0.572 nan 8.250 nan 0.000 0.442 100 A N 0.273 123.074 122.820 -0.031 0.000 2.594 100 A HA 0.559 4.896 4.320 0.029 0.000 0.291 100 A C -1.696 175.824 177.584 -0.106 0.000 1.105 100 A CA -0.673 51.325 52.037 -0.064 0.000 0.694 100 A CB 2.107 21.062 19.000 -0.075 0.000 1.291 100 A HN -0.081 nan 8.150 nan 0.000 0.410 101 V N 1.216 121.051 119.914 -0.132 0.000 2.588 101 V HA 0.628 4.766 4.120 0.029 0.000 0.304 101 V C -1.176 174.780 176.094 -0.230 0.000 1.042 101 V CA -0.465 61.737 62.300 -0.163 0.000 0.877 101 V CB 1.749 33.504 31.823 -0.114 0.000 0.996 101 V HN 0.844 nan 8.190 nan 0.000 0.425 102 V N 8.461 128.169 119.914 -0.344 0.000 2.333 102 V HA 0.489 4.626 4.120 0.029 0.000 0.274 102 V C 0.027 176.008 176.094 -0.189 0.000 1.028 102 V CA -0.240 61.806 62.300 -0.423 0.000 0.851 102 V CB 1.203 32.418 31.823 -1.013 0.000 1.000 102 V HN 0.694 nan 8.190 nan 0.000 0.456 103 I N 6.333 126.854 120.570 -0.081 0.000 2.339 103 I HA 0.434 4.622 4.170 0.029 0.000 0.290 103 I C -0.703 175.537 176.117 0.205 0.000 0.994 103 I CA -0.590 60.759 61.300 0.080 0.000 1.191 103 I CB 1.693 39.726 38.000 0.054 0.000 1.343 103 I HN 0.392 nan 8.210 nan 0.000 0.458 104 L N 7.686 129.063 121.223 0.256 0.000 2.388 104 L HA 0.870 5.228 4.340 0.029 0.000 0.267 104 L C -0.720 176.312 176.870 0.270 0.000 0.995 104 L CA -0.047 54.975 54.840 0.303 0.000 0.864 104 L CB 0.980 43.276 42.059 0.395 0.000 1.216 104 L HN 0.706 nan 8.230 nan 0.000 0.430 105 A N 2.595 125.566 122.820 0.252 0.000 2.606 105 A HA 0.840 5.177 4.320 0.029 0.000 0.293 105 A C 0.419 178.119 177.584 0.194 0.000 1.082 105 A CA 0.154 52.316 52.037 0.209 0.000 0.685 105 A CB 1.430 20.546 19.000 0.194 0.000 1.284 105 A HN 1.561 nan 8.150 nan 0.000 0.408 106 G N -0.283 108.617 108.800 0.167 0.000 2.545 106 G HA2 -0.077 3.901 3.960 0.029 0.000 0.195 106 G HA3 -0.077 3.901 3.960 0.029 0.000 0.195 106 G C 0.980 175.974 174.900 0.157 0.000 1.009 106 G CA 0.694 45.891 45.100 0.162 0.000 0.703 106 G HN 1.405 nan 8.290 nan 0.000 0.479 107 I N 2.319 122.987 120.570 0.163 0.000 2.286 107 I HA 0.045 4.233 4.170 0.029 0.000 0.248 107 I C 2.017 178.190 176.117 0.094 0.000 1.115 107 I CA 2.038 63.446 61.300 0.180 0.000 1.392 107 I CB -0.195 37.929 38.000 0.206 0.000 1.065 107 I HN 0.274 nan 8.210 nan 0.000 0.418 108 N N 0.529 119.269 118.700 0.067 0.000 2.409 108 N HA -0.119 4.639 4.740 0.029 0.000 0.179 108 N C 1.272 176.805 175.510 0.037 0.000 1.032 108 N CA 1.225 54.279 53.050 0.007 0.000 0.898 108 N CB -0.285 38.223 38.487 0.035 0.000 0.971 108 N HN 0.463 nan 8.380 nan 0.000 0.441 109 D N 0.818 121.277 120.400 0.097 0.000 2.144 109 D HA 0.012 4.670 4.640 0.029 0.000 0.200 109 D C 1.920 178.339 176.300 0.198 0.000 0.978 109 D CA 0.561 54.651 54.000 0.151 0.000 0.833 109 D CB -0.018 40.875 40.800 0.155 0.000 0.961 109 D HN 0.234 nan 8.370 nan 0.000 0.470 110 I N 0.701 121.359 120.570 0.147 0.000 2.394 110 I HA -0.175 4.012 4.170 0.029 0.000 0.251 110 I C 2.114 178.235 176.117 0.006 0.000 1.136 110 I CA 0.727 62.113 61.300 0.144 0.000 1.425 110 I CB -0.135 37.999 38.000 0.224 0.000 1.079 110 I HN -0.013 nan 8.210 nan 0.000 0.425 111 A N -1.012 121.691 122.820 -0.195 0.000 2.238 111 A HA -0.066 4.271 4.320 0.029 0.000 0.208 111 A C 0.754 178.257 177.584 -0.135 0.000 1.177 111 A CA 0.264 52.002 52.037 -0.498 0.000 0.804 111 A CB -0.858 17.551 19.000 -0.986 0.000 0.823 111 A HN 0.665 nan 8.150 nan 0.000 0.482 112 H N -1.539 117.517 119.070 -0.023 0.000 2.826 112 H HA -0.157 4.417 4.556 0.029 0.000 0.306 112 H C 0.768 176.111 175.328 0.026 0.000 1.235 112 H CA 0.007 56.069 56.048 0.024 0.000 1.150 112 H CB -1.409 28.377 29.762 0.040 0.000 1.409 112 H HN 0.523 nan 8.280 nan 0.000 0.420 113 N N 0.699 119.468 118.700 0.116 0.000 2.223 113 N HA -0.104 4.654 4.740 0.029 0.000 0.185 113 N C 1.458 177.028 175.510 0.100 0.000 1.016 113 N CA 1.434 54.532 53.050 0.081 0.000 0.863 113 N CB -0.024 38.486 38.487 0.039 0.000 0.983 113 N HN 0.476 nan 8.380 nan 0.000 0.429 114 N N 0.051 118.825 118.700 0.124 0.000 2.321 114 N HA 0.254 5.012 4.740 0.029 0.000 0.242 114 N C -0.104 175.481 175.510 0.125 0.000 1.141 114 N CA 0.296 53.447 53.050 0.169 0.000 0.864 114 N CB 0.068 38.698 38.487 0.238 0.000 1.100 114 N HN 0.255 nan 8.380 nan 0.000 0.510 115 G N -0.817 108.037 108.800 0.090 0.000 2.685 115 G HA2 -0.218 3.759 3.960 0.029 0.000 0.387 115 G HA3 -0.218 3.759 3.960 0.029 0.000 0.387 115 G C -0.822 173.990 174.900 -0.147 0.000 1.324 115 G CA -0.473 44.634 45.100 0.012 0.000 0.878 115 G HN 0.145 nan 8.290 nan 0.000 0.527 116 V N 0.665 120.392 119.914 -0.312 0.000 2.599 116 V HA 0.462 4.600 4.120 0.029 0.000 0.300 116 V C 1.034 176.939 176.094 -0.315 0.000 1.034 116 V CA 1.039 62.950 62.300 -0.649 0.000 1.115 116 V CB 0.913 32.506 31.823 -0.384 0.000 0.934 116 V HN 0.961 nan 8.190 nan 0.000 0.485 117 I N 3.531 123.945 120.570 -0.261 0.000 2.644 117 I HA 0.691 4.879 4.170 0.029 0.000 0.291 117 I C 0.146 176.298 176.117 0.059 0.000 1.180 117 I CA -0.631 60.651 61.300 -0.031 0.000 1.040 117 I CB 1.648 39.673 38.000 0.041 0.000 1.255 117 I HN 0.717 nan 8.210 nan 0.000 0.422 118 A N 5.693 128.552 122.820 0.066 0.000 2.462 118 A HA 0.221 4.558 4.320 0.029 0.000 0.243 118 A C 0.687 178.366 177.584 0.158 0.000 1.076 118 A CA -0.212 51.890 52.037 0.108 0.000 0.773 118 A CB 0.617 19.662 19.000 0.076 0.000 1.010 118 A HN 0.886 nan 8.150 nan 0.000 0.493 119 L N 1.612 122.966 121.223 0.219 0.000 2.127 119 L HA -0.202 4.156 4.340 0.029 0.000 0.211 119 L C 2.534 179.641 176.870 0.395 0.000 1.089 119 L CA 2.710 57.740 54.840 0.316 0.000 0.757 119 L CB -0.603 41.658 42.059 0.337 0.000 0.899 119 L HN 0.947 nan 8.230 nan 0.000 0.434 120 E N -2.067 118.277 120.200 0.241 0.000 2.204 120 E HA -0.211 4.156 4.350 0.029 0.000 0.194 120 E C 1.538 178.176 176.600 0.062 0.000 0.989 120 E CA 1.286 57.682 56.400 -0.006 0.000 0.824 120 E CB -0.434 29.172 29.700 -0.157 0.000 0.756 120 E HN 0.485 nan 8.360 nan 0.000 0.477 121 N N 0.803 119.549 118.700 0.077 0.000 2.354 121 N HA -0.049 4.709 4.740 0.029 0.000 0.179 121 N C 1.904 177.454 175.510 0.066 0.000 1.021 121 N CA 0.935 54.012 53.050 0.045 0.000 0.887 121 N CB 0.097 38.606 38.487 0.037 0.000 0.974 121 N HN 0.101 nan 8.380 nan 0.000 0.437 122 V N 1.093 121.087 119.914 0.134 0.000 2.307 122 V HA -0.197 3.941 4.120 0.029 0.000 0.245 122 V C 2.033 178.215 176.094 0.146 0.000 1.045 122 V CA 1.274 63.664 62.300 0.150 0.000 1.024 122 V CB -0.696 31.247 31.823 0.200 0.000 0.651 122 V HN 0.143 nan 8.190 nan 0.000 0.449 123 F N 2.234 122.213 119.950 0.047 0.000 2.134 123 F HA -0.045 4.499 4.527 0.029 0.000 0.299 123 F C 2.171 177.891 175.800 -0.134 0.000 1.097 123 F CA 1.500 59.483 58.000 -0.029 0.000 1.264 123 F CB -0.963 38.020 39.000 -0.029 0.000 1.001 123 F HN 0.131 nan 8.300 nan 0.000 0.479 124 G N 0.323 108.980 108.800 -0.238 0.000 2.440 124 G HA2 -0.335 3.643 3.960 0.029 0.000 0.218 124 G HA3 -0.335 3.643 3.960 0.029 0.000 0.218 124 G C 1.601 176.329 174.900 -0.286 0.000 1.154 124 G CA 1.012 45.919 45.100 -0.321 0.000 0.767 124 G HN 0.352 nan 8.290 nan 0.000 0.552 125 N N 0.416 119.018 118.700 -0.164 0.000 2.166 125 N HA -0.022 4.736 4.740 0.029 0.000 0.186 125 N C 2.292 177.702 175.510 -0.167 0.000 1.019 125 N CA 0.673 53.651 53.050 -0.119 0.000 0.856 125 N CB -0.315 38.156 38.487 -0.027 0.000 0.993 125 N HN 0.320 nan 8.380 nan 0.000 0.426 126 L N 0.086 121.198 121.223 -0.186 0.000 2.093 126 L HA -0.075 4.282 4.340 0.029 0.000 0.208 126 L C 2.181 178.912 176.870 -0.231 0.000 1.085 126 L CA 0.564 55.336 54.840 -0.114 0.000 0.755 126 L CB -0.365 41.639 42.059 -0.092 0.000 0.904 126 L HN -0.047 nan 8.230 nan 0.000 0.435 127 V N -1.117 118.433 119.914 -0.608 0.000 2.343 127 V HA -0.187 3.950 4.120 0.029 0.000 0.247 127 V C 1.657 177.552 176.094 -0.333 0.000 1.051 127 V CA 0.963 62.841 62.300 -0.703 0.000 1.036 127 V CB -0.389 30.868 31.823 -0.944 0.000 0.654 127 V HN 0.288 nan 8.190 nan 0.000 0.451 131 E N 0.622 120.819 120.200 -0.005 0.000 2.106 131 E HA -0.046 4.321 4.350 0.029 0.000 0.192 131 E C 1.732 178.323 176.600 -0.014 0.000 0.984 131 E CA 1.280 57.684 56.400 0.007 0.000 0.806 131 E CB -0.136 29.559 29.700 -0.009 0.000 0.750 131 E HN 0.649 nan 8.360 nan 0.000 0.458 132 L N 0.518 121.714 121.223 -0.046 0.000 2.056 132 L HA -0.158 4.199 4.340 0.029 0.000 0.207 132 L C 2.583 179.516 176.870 0.106 0.000 1.078 132 L CA 0.947 55.801 54.840 0.024 0.000 0.749 132 L CB -0.417 41.662 42.059 0.032 0.000 0.901 132 L HN 0.140 nan 8.230 nan 0.000 0.433 133 A N 0.065 122.984 122.820 0.164 0.000 1.877 133 A HA -0.255 4.083 4.320 0.029 0.000 0.216 133 A C 2.381 179.989 177.584 0.040 0.000 1.186 133 A CA 1.940 54.084 52.037 0.179 0.000 0.620 133 A CB -0.434 18.693 19.000 0.211 0.000 0.822 133 A HN 0.311 nan 8.150 nan 0.000 0.443 134 K N -0.287 120.123 120.400 0.018 0.000 2.057 134 K HA -0.086 4.252 4.320 0.029 0.000 0.207 134 K C 2.063 178.591 176.600 -0.120 0.000 1.049 134 K CA 1.231 57.511 56.287 -0.013 0.000 0.931 134 K CB -0.332 32.181 32.500 0.022 0.000 0.714 134 K HN 0.358 nan 8.250 nan 0.000 0.440 135 A N 1.099 123.848 122.820 -0.117 0.000 2.070 135 A HA -0.110 4.227 4.320 0.029 0.000 0.220 135 A C 1.368 178.728 177.584 -0.374 0.000 1.159 135 A CA 1.413 53.336 52.037 -0.190 0.000 0.656 135 A CB -0.256 18.695 19.000 -0.082 0.000 0.800 135 A HN 0.402 nan 8.150 nan 0.000 0.453 136 N N -0.708 117.821 118.700 -0.284 0.000 2.214 136 N HA 0.040 4.798 4.740 0.029 0.000 0.214 136 N C -0.803 174.595 175.510 -0.187 0.000 1.132 136 N CA 0.039 52.952 53.050 -0.228 0.000 0.856 136 N CB 0.133 38.592 38.487 -0.048 0.000 1.020 136 N HN 0.522 nan 8.380 nan 0.000 0.509 137 H N -0.432 118.654 119.070 0.028 0.000 2.770 137 H HA -0.139 4.435 4.556 0.029 0.000 0.309 137 H C -0.202 175.133 175.328 0.011 0.000 1.206 137 H CA 0.654 56.712 56.048 0.017 0.000 1.147 137 H CB -2.128 27.640 29.762 0.011 0.000 1.422 137 H HN 0.325 nan 8.280 nan 0.000 0.420 138 I N 1.057 121.661 120.570 0.057 0.000 2.354 138 I HA 0.164 4.352 4.170 0.029 0.000 0.292 138 I C 0.743 176.874 176.117 0.024 0.000 0.989 138 I CA -0.493 60.827 61.300 0.033 0.000 1.188 138 I CB 1.609 39.615 38.000 0.010 0.000 1.342 138 I HN -0.077 nan 8.210 nan 0.000 0.457 139 K N 5.006 125.411 120.400 0.008 0.000 2.322 139 K HA 0.361 4.699 4.320 0.029 0.000 0.283 139 K C -0.786 175.787 176.600 -0.044 0.000 1.042 139 K CA -0.394 55.889 56.287 -0.006 0.000 0.958 139 K CB 1.280 33.776 32.500 -0.007 0.000 0.984 139 K HN 0.315 nan 8.250 nan 0.000 0.473 140 V N 5.529 125.407 119.914 -0.060 0.000 2.407 140 V HA 0.281 4.418 4.120 0.029 0.000 0.278 140 V C 0.106 176.107 176.094 -0.156 0.000 1.037 140 V CA -0.607 61.596 62.300 -0.163 0.000 0.900 140 V CB 0.988 32.648 31.823 -0.272 0.000 0.983 140 V HN 0.600 nan 8.190 nan 0.000 0.459 141 I N 5.551 126.000 120.570 -0.201 0.000 2.359 141 I HA 0.373 4.561 4.170 0.029 0.000 0.284 141 I C -0.671 175.365 176.117 -0.134 0.000 1.018 141 I CA -0.143 61.080 61.300 -0.128 0.000 1.173 141 I CB 0.843 38.755 38.000 -0.147 0.000 1.326 141 I HN 0.383 nan 8.210 nan 0.000 0.462 142 F N 4.837 124.815 119.950 0.047 0.000 2.396 142 F HA 0.347 4.891 4.527 0.029 0.000 0.343 142 F C 0.442 176.195 175.800 -0.079 0.000 1.104 142 F CA -0.360 57.685 58.000 0.076 0.000 1.161 142 F CB 0.982 40.125 39.000 0.238 0.000 1.146 142 F HN 0.346 nan 8.300 nan 0.000 0.522 143 C N 2.237 121.626 119.300 0.148 0.000 2.411 143 C HA 0.518 4.996 4.460 0.029 0.000 0.330 143 C C -0.017 174.937 174.990 -0.059 0.000 1.224 143 C CA -1.273 57.651 59.018 -0.157 0.000 1.770 143 C CB 0.795 28.504 27.740 -0.051 0.000 2.297 143 C HN 0.880 nan 8.230 nan 0.000 0.507 144 S N 2.048 117.573 115.700 -0.293 0.000 2.549 144 S HA 0.257 4.744 4.470 0.029 0.000 0.286 144 S C -0.168 174.547 174.600 0.191 0.000 1.314 144 S CA -0.443 57.765 58.200 0.014 0.000 1.062 144 S CB 0.139 63.345 63.200 0.010 0.000 0.865 144 S HN 0.566 nan 8.310 nan 0.000 0.498 145 V N 4.156 124.197 119.914 0.212 0.000 2.673 145 V HA 0.032 4.170 4.120 0.029 0.000 0.303 145 V C 0.717 176.977 176.094 0.276 0.000 1.046 145 V CA -0.374 62.062 62.300 0.226 0.000 1.126 145 V CB -0.193 31.740 31.823 0.183 0.000 0.934 145 V HN 0.758 nan 8.190 nan 0.000 0.487 146 L N 8.039 129.392 121.223 0.217 0.000 2.467 146 L HA 0.262 4.620 4.340 0.029 0.000 0.270 146 L C -1.958 174.984 176.870 0.120 0.000 1.205 146 L CA -0.821 54.100 54.840 0.136 0.000 0.828 146 L CB -0.142 41.921 42.059 0.007 0.000 1.101 146 L HN 0.483 nan 8.230 nan 0.000 0.479 147 P HA 0.281 nan 4.420 nan 0.000 0.268 147 P C -1.483 175.780 177.300 -0.062 0.000 1.205 147 P CA -0.189 62.825 63.100 -0.143 0.000 0.771 147 P CB 0.725 32.170 31.700 -0.425 0.000 0.858 148 A N 2.479 125.275 122.820 -0.041 0.000 2.456 148 A HA 0.306 4.643 4.320 0.029 0.000 0.288 148 A C -0.618 176.872 177.584 -0.158 0.000 1.042 148 A CA -0.359 51.605 52.037 -0.121 0.000 0.738 148 A CB 0.356 19.259 19.000 -0.160 0.000 1.266 148 A HN 0.534 nan 8.150 nan 0.000 0.407 149 Y N 1.651 121.789 120.300 -0.270 0.000 2.397 149 Y HA 0.349 4.916 4.550 0.029 0.000 0.292 149 Y C 0.296 175.981 175.900 -0.357 0.000 1.115 149 Y CA 1.652 59.598 58.100 -0.256 0.000 1.208 149 Y CB 0.506 38.856 38.460 -0.182 0.000 1.046 149 Y HN 0.724 nan 8.280 nan 0.000 0.552 150 D N -1.845 118.272 120.400 -0.472 0.000 2.663 150 D HA 0.208 4.865 4.640 0.029 0.000 0.233 150 D C -2.102 173.798 176.300 -0.667 0.000 1.240 150 D CA -0.514 53.117 54.000 -0.616 0.000 0.774 150 D CB 0.677 41.247 40.800 -0.384 0.000 1.443 150 D HN -0.201 nan 8.370 nan 0.000 0.441 151 F N 2.813 122.481 119.950 -0.469 0.000 2.334 151 F HA 0.362 4.906 4.527 0.029 0.000 0.367 151 F C -1.480 173.816 175.800 -0.840 0.000 1.115 151 F CA -2.118 55.361 58.000 -0.868 0.000 1.116 151 F CB 1.447 39.948 39.000 -0.831 0.000 1.230 151 F HN 0.212 nan 8.300 nan 0.000 0.484 152 P HA -0.160 nan 4.420 nan 0.000 0.219 152 P C 1.075 178.337 177.300 -0.063 0.000 1.146 152 P CA 1.500 64.469 63.100 -0.219 0.000 0.808 152 P CB -0.079 31.616 31.700 -0.008 0.000 0.779 153 W N -1.821 119.549 121.300 0.116 0.000 3.003 153 W HA 0.259 4.936 4.660 0.029 0.000 0.257 153 W C 0.363 176.927 176.519 0.075 0.000 1.308 153 W CA 0.034 57.428 57.345 0.081 0.000 1.529 153 W CB -0.442 29.059 29.460 0.069 0.000 1.115 153 W HN -0.328 nan 8.180 nan 0.000 0.659 154 R N 1.932 122.354 120.500 -0.131 0.000 2.653 154 R HA 0.265 4.623 4.340 0.029 0.000 0.269 154 R C -2.747 173.538 176.300 -0.027 0.000 1.603 154 R CA -1.818 54.276 56.100 -0.010 0.000 1.671 154 R CB -0.246 30.056 30.300 0.003 0.000 1.300 154 R HN 0.016 nan 8.270 nan 0.000 0.668 155 P HA 0.162 nan 4.420 nan 0.000 0.270 155 P C 0.574 177.834 177.300 -0.067 0.000 1.223 155 P CA 0.574 63.630 63.100 -0.073 0.000 0.785 155 P CB 0.829 32.501 31.700 -0.048 0.000 0.923 159 P HA -0.024 nan 4.420 nan 0.000 0.225 159 P C 1.223 178.414 177.300 -0.181 0.000 1.156 159 P CA 1.116 64.046 63.100 -0.284 0.000 0.787 159 P CB 0.317 31.667 31.700 -0.582 0.000 0.802 160 A N 1.618 124.325 122.820 -0.188 0.000 1.884 160 A HA -0.242 4.096 4.320 0.029 0.000 0.219 160 A C 1.995 179.554 177.584 -0.042 0.000 1.197 160 A CA 2.441 54.441 52.037 -0.062 0.000 0.637 160 A CB -1.391 17.608 19.000 -0.003 0.000 0.827 160 A HN 0.112 nan 8.150 nan 0.000 0.450 161 D N -0.848 119.507 120.400 -0.075 0.000 2.224 161 D HA -0.034 4.623 4.640 0.029 0.000 0.205 161 D C 1.920 178.146 176.300 -0.123 0.000 0.965 161 D CA 1.074 55.020 54.000 -0.090 0.000 0.852 161 D CB -0.197 40.552 40.800 -0.086 0.000 0.947 161 D HN 0.554 nan 8.370 nan 0.000 0.494 162 K N 0.310 120.648 120.400 -0.102 0.000 2.062 162 K HA -0.032 4.306 4.320 0.029 0.000 0.205 162 K C 2.149 178.688 176.600 -0.102 0.000 1.051 162 K CA 0.452 56.681 56.287 -0.097 0.000 0.941 162 K CB 0.019 32.498 32.500 -0.034 0.000 0.719 162 K HN -0.056 nan 8.250 nan 0.000 0.440 163 V N 1.827 121.708 119.914 -0.055 0.000 2.295 163 V HA -0.259 3.879 4.120 0.029 0.000 0.246 163 V C 2.159 178.165 176.094 -0.146 0.000 1.049 163 V CA 1.706 63.989 62.300 -0.028 0.000 1.024 163 V CB -0.383 31.480 31.823 0.066 0.000 0.648 163 V HN 0.268 nan 8.190 nan 0.000 0.447 164 I N -0.341 120.112 120.570 -0.195 0.000 2.226 164 I HA -0.279 3.909 4.170 0.029 0.000 0.245 164 I C 2.636 178.551 176.117 -0.336 0.000 1.100 164 I CA 1.647 62.773 61.300 -0.290 0.000 1.374 164 I CB -0.323 37.547 38.000 -0.216 0.000 1.057 164 I HN 0.343 nan 8.210 nan 0.000 0.413 165 Q N 1.078 120.646 119.800 -0.387 0.000 2.050 165 Q HA -0.228 4.130 4.340 0.029 0.000 0.202 165 Q C 2.077 177.540 176.000 -0.895 0.000 0.980 165 Q CA 1.812 57.213 55.803 -0.671 0.000 0.840 165 Q CB -0.481 27.845 28.738 -0.688 0.000 0.898 165 Q HN 0.401 nan 8.270 nan 0.000 0.424 166 L N 0.690 121.594 121.223 -0.532 0.000 2.046 166 L HA -0.149 4.208 4.340 0.029 0.000 0.208 166 L C 1.541 178.323 176.870 -0.148 0.000 1.077 166 L CA 1.939 56.632 54.840 -0.246 0.000 0.747 166 L CB -0.892 41.167 42.059 -0.000 0.000 0.896 166 L HN 0.251 nan 8.230 nan 0.000 0.432 167 N N -0.134 118.473 118.700 -0.155 0.000 2.223 167 N HA -0.164 4.594 4.740 0.029 0.000 0.185 167 N C 1.768 177.181 175.510 -0.162 0.000 1.016 167 N CA 1.126 54.140 53.050 -0.059 0.000 0.863 167 N CB -0.160 38.290 38.487 -0.062 0.000 0.983 167 N HN 0.437 nan 8.380 nan 0.000 0.429 168 K N -0.419 119.805 120.400 -0.293 0.000 2.057 168 K HA -0.124 4.213 4.320 0.029 0.000 0.207 168 K C 1.802 178.282 176.600 -0.201 0.000 1.049 168 K CA 0.938 57.048 56.287 -0.294 0.000 0.931 168 K CB -0.100 32.172 32.500 -0.379 0.000 0.714 168 K HN 0.251 nan 8.250 nan 0.000 0.440 169 W N 1.074 122.172 121.300 -0.337 0.000 2.381 169 W HA -0.034 4.643 4.660 0.029 0.000 0.301 169 W C 1.933 178.229 176.519 -0.372 0.000 1.205 169 W CA 0.458 57.456 57.345 -0.580 0.000 1.285 169 W CB -0.921 27.884 29.460 -1.092 0.000 1.133 169 W HN 0.020 nan 8.180 nan 0.000 0.521 170 I N 0.386 120.982 120.570 0.043 0.000 2.163 170 I HA -0.339 3.849 4.170 0.029 0.000 0.243 170 I C 2.557 178.644 176.117 -0.051 0.000 1.085 170 I CA 1.691 63.026 61.300 0.058 0.000 1.347 170 I CB -0.693 37.340 38.000 0.056 0.000 1.044 170 I HN -0.109 nan 8.210 nan 0.000 0.408 171 K N 0.975 121.159 120.400 -0.360 0.000 2.057 171 K HA -0.272 4.066 4.320 0.029 0.000 0.207 171 K C 2.146 178.592 176.600 -0.256 0.000 1.049 171 K CA 1.916 57.775 56.287 -0.713 0.000 0.931 171 K CB -0.102 31.806 32.500 -0.986 0.000 0.714 171 K HN 0.322 nan 8.250 nan 0.000 0.440 172 E N -0.567 119.560 120.200 -0.122 0.000 2.077 172 E HA -0.247 4.121 4.350 0.029 0.000 0.193 172 E C 1.954 178.586 176.600 0.052 0.000 0.989 172 E CA 1.149 57.532 56.400 -0.029 0.000 0.800 172 E CB -0.260 29.443 29.700 0.004 0.000 0.746 172 E HN 0.418 nan 8.360 nan 0.000 0.452 173 Y N 0.726 121.053 120.300 0.044 0.000 2.145 173 Y HA -0.164 4.404 4.550 0.030 0.000 0.286 173 Y C 2.135 178.100 175.900 0.109 0.000 1.145 173 Y CA 1.859 60.035 58.100 0.128 0.000 1.148 173 Y CB -0.548 38.074 38.460 0.269 0.000 0.981 173 Y HN 0.159 nan 8.280 nan 0.000 0.507 174 A N 0.171 123.084 122.820 0.155 0.000 1.877 174 A HA -0.199 4.138 4.320 0.029 0.000 0.216 174 A C 1.903 179.505 177.584 0.031 0.000 1.186 174 A CA 2.074 54.212 52.037 0.169 0.000 0.620 174 A CB -0.903 18.284 19.000 0.311 0.000 0.822 174 A HN 0.535 nan 8.150 nan 0.000 0.443 175 D N -0.092 120.304 120.400 -0.008 0.000 2.097 175 D HA -0.110 4.548 4.640 0.029 0.000 0.195 175 D C 1.866 178.138 176.300 -0.046 0.000 0.989 175 D CA 1.152 55.139 54.000 -0.021 0.000 0.827 175 D CB -0.200 40.578 40.800 -0.036 0.000 0.966 175 D HN 0.270 nan 8.370 nan 0.000 0.456 176 K N 0.421 120.773 120.400 -0.080 0.000 2.211 176 K HA 0.015 4.353 4.320 0.029 0.000 0.203 176 K C 0.931 177.446 176.600 -0.143 0.000 1.050 176 K CA 0.536 56.764 56.287 -0.098 0.000 0.945 176 K CB -0.003 32.440 32.500 -0.095 0.000 0.732 176 K HN 0.207 nan 8.250 nan 0.000 0.451 177 N N -0.137 118.435 118.700 -0.213 0.000 2.204 177 N HA 0.032 4.789 4.740 0.029 0.000 0.219 177 N C 0.288 175.747 175.510 -0.085 0.000 1.151 177 N CA 0.437 53.363 53.050 -0.205 0.000 0.867 177 N CB 1.251 39.484 38.487 -0.424 0.000 1.043 177 N HN 0.220 nan 8.380 nan 0.000 0.516 178 G N 1.555 110.328 108.800 -0.044 0.000 2.249 178 G HA2 -0.269 3.709 3.960 0.029 0.000 0.273 178 G HA3 -0.269 3.709 3.960 0.029 0.000 0.273 178 G C -0.097 174.819 174.900 0.027 0.000 1.036 178 G CA 0.284 45.383 45.100 -0.002 0.000 0.824 178 G HN 0.262 nan 8.290 nan 0.000 0.504 179 L N 0.019 121.275 121.223 0.056 0.000 2.334 179 L HA 0.518 4.875 4.340 0.029 0.000 0.275 179 L C 0.912 177.868 176.870 0.143 0.000 1.036 179 L CA -0.945 53.961 54.840 0.110 0.000 0.807 179 L CB 1.490 43.671 42.059 0.203 0.000 1.231 179 L HN 0.067 nan 8.230 nan 0.000 0.438 180 T N 0.890 115.517 114.554 0.122 0.000 2.870 180 T HA 0.133 4.500 4.350 0.029 0.000 0.300 180 T C -0.744 174.085 174.700 0.215 0.000 0.989 180 T CA 0.289 62.465 62.100 0.127 0.000 1.139 180 T CB 0.069 68.974 68.868 0.061 0.000 0.920 180 T HN 0.284 nan 8.240 nan 0.000 0.537 181 Y N 3.595 123.942 120.300 0.079 0.000 2.328 181 Y HA 0.503 5.070 4.550 0.028 0.000 0.337 181 Y C -0.762 175.146 175.900 0.014 0.000 0.966 181 Y CA -1.086 57.064 58.100 0.083 0.000 1.136 181 Y CB 0.928 39.439 38.460 0.084 0.000 1.170 181 Y HN 0.361 nan 8.280 nan 0.000 0.470 182 V N 6.427 126.036 119.914 -0.508 0.000 2.334 182 V HA 0.119 4.257 4.120 0.029 0.000 0.267 182 V C -0.401 175.211 176.094 -0.804 0.000 1.040 182 V CA -0.591 61.380 62.300 -0.549 0.000 0.866 182 V CB 0.928 32.404 31.823 -0.578 0.000 1.019 182 V HN 0.687 nan 8.190 nan 0.000 0.468 183 D N 4.195 124.330 120.400 -0.443 0.000 2.563 183 D HA 0.172 4.830 4.640 0.029 0.000 0.222 183 D C 0.624 176.907 176.300 -0.028 0.000 1.145 183 D CA -0.180 53.683 54.000 -0.228 0.000 1.001 183 D CB 0.328 41.169 40.800 0.068 0.000 1.049 183 D HN 0.475 nan 8.370 nan 0.000 0.515 184 Y N 0.930 121.211 120.300 -0.032 0.000 2.200 184 Y HA -0.151 4.416 4.550 0.029 0.000 0.290 184 Y C 2.424 178.335 175.900 0.019 0.000 1.137 184 Y CA 0.893 58.991 58.100 -0.003 0.000 1.163 184 Y CB -0.711 37.743 38.460 -0.010 0.000 0.988 184 Y HN 0.580 nan 8.280 nan 0.000 0.518 185 H N -0.072 119.084 119.070 0.144 0.000 2.289 185 H HA -0.151 4.423 4.556 0.029 0.000 0.296 185 H C 2.061 177.424 175.328 0.059 0.000 1.091 185 H CA 2.081 58.181 56.048 0.086 0.000 1.274 185 H CB -0.079 29.735 29.762 0.087 0.000 1.364 185 H HN 0.256 nan 8.280 nan 0.000 0.490 186 S N 0.595 116.444 115.700 0.247 0.000 2.399 186 S HA 0.041 4.529 4.470 0.029 0.000 0.231 186 S C 1.257 175.898 174.600 0.069 0.000 1.022 186 S CA 0.472 58.768 58.200 0.160 0.000 0.983 186 S CB -0.209 63.078 63.200 0.145 0.000 0.803 186 S HN 0.622 nan 8.310 nan 0.000 0.480 190 D N 0.852 121.178 120.400 -0.123 0.000 2.564 190 D HA 0.254 4.911 4.640 0.029 0.000 0.273 190 D C 1.244 177.492 176.300 -0.087 0.000 1.192 190 D CA 0.191 54.130 54.000 -0.103 0.000 1.080 190 D CB 0.115 40.842 40.800 -0.123 0.000 1.160 190 D HN 0.703 nan 8.370 nan 0.000 0.607 191 E N -0.687 119.460 120.200 -0.089 0.000 2.265 191 E HA -0.152 4.216 4.350 0.029 0.000 0.196 191 E C 1.679 178.232 176.600 -0.079 0.000 0.996 191 E CA 1.552 57.907 56.400 -0.074 0.000 0.832 191 E CB -0.880 28.775 29.700 -0.077 0.000 0.756 191 E HN 0.595 nan 8.360 nan 0.000 0.491 192 R N -0.771 119.654 120.500 -0.125 0.000 2.507 192 R HA 0.198 4.556 4.340 0.029 0.000 0.298 192 R C 0.015 176.308 176.300 -0.011 0.000 0.999 192 R CA 0.065 56.093 56.100 -0.120 0.000 1.082 192 R CB -0.249 29.825 30.300 -0.376 0.000 1.246 192 R HN 0.087 nan 8.270 nan 0.000 0.553 193 N N 0.324 119.014 118.700 -0.016 0.000 2.735 193 N HA -0.138 4.620 4.740 0.029 0.000 0.248 193 N C -0.254 175.257 175.510 0.003 0.000 1.083 193 N CA 1.389 54.455 53.050 0.026 0.000 0.703 193 N CB -1.127 37.425 38.487 0.108 0.000 1.005 193 N HN 0.694 nan 8.380 nan 0.000 0.550 194 G N -0.766 108.000 108.800 -0.057 0.000 3.016 194 G HA2 0.764 4.741 3.960 0.029 0.000 0.270 194 G HA3 0.764 4.741 3.960 0.029 0.000 0.270 194 G C -0.309 174.515 174.900 -0.127 0.000 1.352 194 G CA -0.727 44.336 45.100 -0.061 0.000 1.060 194 G HN 0.099 nan 8.290 nan 0.000 0.538 195 L N 2.073 123.227 121.223 -0.115 0.000 2.289 195 L HA 0.371 4.728 4.340 0.029 0.000 0.285 195 L C -1.765 175.038 176.870 -0.112 0.000 1.049 195 L CA -1.641 53.122 54.840 -0.127 0.000 0.804 195 L CB 2.130 44.115 42.059 -0.124 0.000 1.195 195 L HN 0.332 nan 8.230 nan 0.000 0.428 196 P HA 0.107 nan 4.420 nan 0.000 0.274 196 P C 0.241 177.493 177.300 -0.079 0.000 1.237 196 P CA -0.424 62.618 63.100 -0.097 0.000 0.793 196 P CB 1.077 32.722 31.700 -0.091 0.000 0.977 197 A N 2.619 125.399 122.820 -0.065 0.000 1.958 197 A HA -0.258 4.080 4.320 0.029 0.000 0.221 197 A C 1.851 179.408 177.584 -0.046 0.000 1.178 197 A CA 2.185 54.193 52.037 -0.047 0.000 0.642 197 A CB -1.451 17.525 19.000 -0.040 0.000 0.816 197 A HN 0.772 nan 8.150 nan 0.000 0.453 198 N N 0.169 118.838 118.700 -0.053 0.000 2.396 198 N HA -0.063 4.695 4.740 0.029 0.000 0.180 198 N C 1.382 176.851 175.510 -0.068 0.000 1.028 198 N CA 1.420 54.439 53.050 -0.052 0.000 0.893 198 N CB -0.415 38.043 38.487 -0.049 0.000 0.967 198 N HN 0.536 nan 8.380 nan 0.000 0.440 199 L N -0.840 120.331 121.223 -0.088 0.000 2.554 199 L HA 0.237 4.595 4.340 0.029 0.000 0.225 199 L C 0.620 177.409 176.870 -0.136 0.000 1.104 199 L CA -0.030 54.734 54.840 -0.126 0.000 0.866 199 L CB 0.180 42.152 42.059 -0.146 0.000 1.047 199 L HN 0.093 nan 8.230 nan 0.000 0.468 200 S N -0.948 114.700 115.700 -0.087 0.000 2.543 200 S HA 0.288 4.775 4.470 0.029 0.000 0.273 200 S C 0.253 174.848 174.600 -0.008 0.000 1.152 200 S CA -0.708 57.460 58.200 -0.053 0.000 0.910 200 S CB 1.777 64.942 63.200 -0.059 0.000 1.105 200 S HN 0.033 nan 8.310 nan 0.000 0.465 201 K N 1.362 121.781 120.400 0.032 0.000 2.076 201 K HA -0.021 4.317 4.320 0.029 0.000 0.204 201 K C 0.682 177.327 176.600 0.076 0.000 1.051 201 K CA 1.667 57.983 56.287 0.048 0.000 0.949 201 K CB -0.060 32.475 32.500 0.060 0.000 0.726 201 K HN 0.770 nan 8.250 nan 0.000 0.443 202 D N -1.609 118.871 120.400 0.133 0.000 2.369 202 D HA 0.069 4.726 4.640 0.029 0.000 0.211 202 D C 1.020 177.385 176.300 0.109 0.000 1.077 202 D CA 0.622 54.730 54.000 0.180 0.000 0.842 202 D CB 0.574 41.597 40.800 0.372 0.000 0.947 202 D HN 0.252 nan 8.370 nan 0.000 0.509 203 G N -0.593 108.239 108.800 0.053 0.000 2.176 203 G HA2 -0.295 3.682 3.960 0.029 0.000 0.253 203 G HA3 -0.295 3.682 3.960 0.029 0.000 0.253 203 G C 0.794 175.677 174.900 -0.027 0.000 0.979 203 G CA 0.423 45.517 45.100 -0.009 0.000 0.641 203 G HN 0.366 nan 8.290 nan 0.000 0.530 204 V N -0.708 119.215 119.914 0.015 0.000 3.161 204 V HA 0.290 4.428 4.120 0.029 0.000 0.221 204 V C 0.901 176.886 176.094 -0.182 0.000 1.296 204 V CA 0.992 63.252 62.300 -0.066 0.000 1.306 204 V CB -0.013 31.813 31.823 0.005 0.000 1.171 204 V HN 0.394 nan 8.190 nan 0.000 0.513 205 H N 2.329 121.467 119.070 0.113 0.000 2.562 205 H HA 0.425 4.999 4.556 0.029 0.000 0.314 205 H C -2.557 172.707 175.328 -0.106 0.000 1.079 205 H CA -1.940 54.126 56.048 0.029 0.000 1.349 205 H CB 0.619 30.435 29.762 0.090 0.000 1.432 205 H HN 0.273 nan 8.280 nan 0.000 0.479 206 P HA -0.005 nan 4.420 nan 0.000 0.272 206 P C 0.187 177.316 177.300 -0.286 0.000 1.223 206 P CA -0.456 62.374 63.100 -0.450 0.000 0.784 206 P CB 0.671 31.752 31.700 -1.033 0.000 0.923 207 T N -0.545 113.895 114.554 -0.190 0.000 2.770 207 T HA 0.110 4.478 4.350 0.029 0.000 0.281 207 T C 1.166 175.861 174.700 -0.008 0.000 0.981 207 T CA -0.563 61.507 62.100 -0.051 0.000 0.955 207 T CB 0.047 68.886 68.868 -0.049 0.000 1.060 207 T HN 0.167 nan 8.240 nan 0.000 0.531 208 L N 0.334 121.597 121.223 0.067 0.000 2.079 208 L HA 0.001 4.359 4.340 0.029 0.000 0.210 208 L C 2.636 179.511 176.870 0.009 0.000 1.081 208 L CA 1.984 56.877 54.840 0.087 0.000 0.752 208 L CB -1.233 40.849 42.059 0.039 0.000 0.896 208 L HN 0.950 nan 8.230 nan 0.000 0.433 209 E N -0.978 119.201 120.200 -0.037 0.000 2.085 209 E HA -0.197 4.170 4.350 0.029 0.000 0.194 209 E C 2.083 178.612 176.600 -0.117 0.000 0.994 209 E CA 1.120 57.484 56.400 -0.061 0.000 0.801 209 E CB -0.429 29.236 29.700 -0.058 0.000 0.743 209 E HN 0.631 nan 8.360 nan 0.000 0.453 210 G N -0.425 108.256 108.800 -0.199 0.000 2.418 210 G HA2 -0.257 3.720 3.960 0.029 0.000 0.217 210 G HA3 -0.257 3.720 3.960 0.029 0.000 0.217 210 G C 1.076 175.710 174.900 -0.444 0.000 1.158 210 G CA 0.832 45.731 45.100 -0.335 0.000 0.771 210 G HN 0.273 nan 8.290 nan 0.000 0.545 211 Y N 1.088 121.150 120.300 -0.397 0.000 2.293 211 Y HA 0.022 4.589 4.550 0.028 0.000 0.291 211 Y C 2.785 178.472 175.900 -0.355 0.000 1.137 211 Y CA 1.023 58.750 58.100 -0.622 0.000 1.202 211 Y CB 0.128 38.179 38.460 -0.681 0.000 0.990 211 Y HN 0.035 nan 8.280 nan 0.000 0.537 212 K N 0.274 120.646 120.400 -0.047 0.000 2.155 212 K HA -0.032 4.306 4.320 0.029 0.000 0.203 212 K C 1.022 177.618 176.600 -0.006 0.000 1.052 212 K CA 0.526 56.811 56.287 -0.003 0.000 0.948 212 K CB -0.540 31.962 32.500 0.003 0.000 0.728 212 K HN 0.292 nan 8.250 nan 0.000 0.448 216 K N 1.300 121.825 120.400 0.209 0.000 2.026 216 K HA -0.043 4.294 4.320 0.029 0.000 0.208 216 K C 2.088 178.811 176.600 0.204 0.000 1.048 216 K CA 1.817 58.211 56.287 0.178 0.000 0.929 216 K CB -0.071 32.500 32.500 0.118 0.000 0.713 216 K HN 0.214 nan 8.250 nan 0.000 0.439 217 I N 0.206 120.918 120.570 0.235 0.000 2.202 217 I HA -0.233 3.955 4.170 0.029 0.000 0.242 217 I C 2.342 178.601 176.117 0.237 0.000 1.091 217 I CA 0.758 62.190 61.300 0.220 0.000 1.368 217 I CB -0.192 37.955 38.000 0.246 0.000 1.058 217 I HN 0.041 nan 8.210 nan 0.000 0.410 218 V N 1.075 121.213 119.914 0.372 0.000 2.548 218 V HA -0.188 3.950 4.120 0.029 0.000 0.249 218 V C 2.291 178.584 176.094 0.332 0.000 1.055 218 V CA 1.538 64.049 62.300 0.352 0.000 1.065 218 V CB -0.070 32.103 31.823 0.584 0.000 0.681 218 V HN 0.306 nan 8.190 nan 0.000 0.462 219 L N -0.297 121.158 121.223 0.387 0.000 2.046 219 L HA -0.197 4.161 4.340 0.029 0.000 0.208 219 L C 2.534 179.564 176.870 0.268 0.000 1.077 219 L CA 2.204 57.268 54.840 0.373 0.000 0.747 219 L CB -0.470 41.794 42.059 0.343 0.000 0.896 219 L HN 0.417 nan 8.230 nan 0.000 0.432 220 E N -0.058 120.268 120.200 0.209 0.000 2.072 220 E HA -0.214 4.154 4.350 0.029 0.000 0.191 220 E C 2.220 178.923 176.600 0.172 0.000 0.985 220 E CA 1.091 57.592 56.400 0.169 0.000 0.801 220 E CB 0.019 29.796 29.700 0.130 0.000 0.750 220 E HN 0.459 nan 8.360 nan 0.000 0.452 221 A N 0.702 123.607 122.820 0.141 0.000 1.902 221 A HA -0.157 4.181 4.320 0.029 0.000 0.217 221 A C 2.117 179.756 177.584 0.091 0.000 1.181 221 A CA 1.149 53.243 52.037 0.094 0.000 0.623 221 A CB -0.548 18.478 19.000 0.042 0.000 0.818 221 A HN 0.277 nan 8.150 nan 0.000 0.443 222 I N -1.456 119.184 120.570 0.116 0.000 2.179 222 I HA -0.271 3.917 4.170 0.029 0.000 0.242 222 I C 2.510 178.712 176.117 0.142 0.000 1.088 222 I CA 1.883 63.243 61.300 0.100 0.000 1.357 222 I CB -0.446 37.627 38.000 0.123 0.000 1.051 222 I HN 0.570 nan 8.210 nan 0.000 0.409 223 H N 1.528 120.664 119.070 0.111 0.000 2.352 223 H HA -0.194 4.371 4.556 0.015 0.000 0.299 223 H C 2.353 177.721 175.328 0.067 0.000 1.097 223 H CA 2.521 58.625 56.048 0.094 0.000 1.311 223 H CB 0.055 29.875 29.762 0.096 0.000 1.377 223 H HN 0.142 nan 8.280 nan 0.000 0.504 224 K N -1.428 119.040 120.400 0.114 0.000 2.217 224 K HA -0.000 4.337 4.320 0.029 0.000 0.202 224 K C 1.954 178.552 176.600 -0.003 0.000 1.051 224 K CA 1.369 57.684 56.287 0.046 0.000 0.952 224 K CB -0.893 31.664 32.500 0.096 0.000 0.736 224 K HN 0.468 nan 8.250 nan 0.000 0.453 225 T N 0.356 114.913 114.554 0.005 0.000 2.983 225 T HA 0.225 4.593 4.350 0.029 0.000 0.250 225 T C 1.055 175.741 174.700 -0.023 0.000 1.037 225 T CA 0.673 62.771 62.100 -0.004 0.000 1.142 225 T CB 0.052 68.920 68.868 0.001 0.000 0.876 225 T HN 0.250 nan 8.240 nan 0.000 0.455 226 V N 0.000 119.897 119.914 -0.028 0.000 2.409 226 V HA 0.000 4.138 4.120 0.029 0.000 0.244 226 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 226 V CB 0.000 31.833 31.823 0.016 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556