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 1m3u_1_F DATA FIRST_RESID 3 DATA SEQUENCE PTTISLLQKY KQEKKRFATI TAYDYSFAKL FADEGLNVML VGDSLGMTVQ DATA SEQUENCE GHDSTLPVTV ADIAYHTAAV RRGAPNCLLL ADLPFMAYAT PEQAFENAAT DATA SEQUENCE VMRAGANMVK IEGGEWLVET VQMLTERAVP VCGHLGLTPQ SVNIFGGYKV DATA SEQUENCE QGRGDEAGDQ LLSDALALEA AGAQLLVLEC VPVELAKRIT EALAIPVIGI DATA SEQUENCE GAGNVTDGQI LVMHDAFGIT GGHIPKFAKN FLAETGDIRA AVRQYMAEVE DATA SEQUENCE SGVYPGEEHS FH 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.272 177.300 -0.046 0.000 1.155 3 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 3 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 4 T N 2.411 116.936 114.554 -0.049 0.000 2.851 4 T HA 0.583 4.945 4.350 0.020 0.000 0.298 4 T C 0.475 175.121 174.700 -0.090 0.000 0.977 4 T CA 0.372 62.425 62.100 -0.079 0.000 1.126 4 T CB 0.662 69.490 68.868 -0.067 0.000 0.916 4 T HN 0.721 nan 8.240 nan 0.000 0.529 5 T N -0.257 114.221 114.554 -0.127 0.000 2.901 5 T HA 0.539 4.901 4.350 0.020 0.000 0.293 5 T C 1.396 176.000 174.700 -0.159 0.000 1.084 5 T CA -0.993 61.036 62.100 -0.118 0.000 1.008 5 T CB 0.891 69.699 68.868 -0.099 0.000 1.170 5 T HN 0.291 nan 8.240 nan 0.000 0.509 6 I N 0.897 121.391 120.570 -0.126 0.000 2.248 6 I HA -0.210 3.972 4.170 0.020 0.000 0.248 6 I C 2.772 178.792 176.117 -0.161 0.000 1.107 6 I CA 1.404 62.625 61.300 -0.132 0.000 1.373 6 I CB -0.497 37.454 38.000 -0.082 0.000 1.055 6 I HN 0.709 nan 8.210 nan 0.000 0.418 7 S N 0.626 116.240 115.700 -0.144 0.000 2.387 7 S HA -0.225 4.257 4.470 0.020 0.000 0.230 7 S C 1.921 176.386 174.600 -0.225 0.000 1.035 7 S CA 1.500 59.611 58.200 -0.148 0.000 1.014 7 S CB -0.453 62.675 63.200 -0.121 0.000 0.836 7 S HN 0.331 nan 8.310 nan 0.000 0.466 8 L N 1.658 122.693 121.223 -0.313 0.000 2.056 8 L HA 0.032 4.384 4.340 0.020 0.000 0.207 8 L C 1.963 178.375 176.870 -0.764 0.000 1.078 8 L CA 1.539 56.058 54.840 -0.535 0.000 0.749 8 L CB -0.542 41.184 42.059 -0.554 0.000 0.901 8 L HN 0.291 nan 8.230 nan 0.000 0.433 9 L N -1.176 119.690 121.223 -0.595 0.000 2.083 9 L HA -0.208 4.144 4.340 0.020 0.000 0.209 9 L C 2.572 179.315 176.870 -0.211 0.000 1.083 9 L CA 1.226 55.726 54.840 -0.566 0.000 0.752 9 L CB -0.612 41.123 42.059 -0.540 0.000 0.899 9 L HN 0.361 nan 8.230 nan 0.000 0.433 10 Q N 0.812 120.513 119.800 -0.166 0.000 2.119 10 Q HA -0.214 4.137 4.340 0.020 0.000 0.201 10 Q C 2.177 178.156 176.000 -0.035 0.000 0.972 10 Q CA 1.633 57.402 55.803 -0.057 0.000 0.847 10 Q CB -0.082 28.621 28.738 -0.058 0.000 0.903 10 Q HN 0.264 nan 8.270 nan 0.000 0.433 11 K N -0.899 119.438 120.400 -0.105 0.000 2.057 11 K HA -0.187 4.145 4.320 0.020 0.000 0.207 11 K C 1.923 178.579 176.600 0.093 0.000 1.049 11 K CA 1.432 57.691 56.287 -0.047 0.000 0.931 11 K CB -0.357 32.073 32.500 -0.117 0.000 0.714 11 K HN 0.424 nan 8.250 nan 0.000 0.440 12 Y N 0.653 120.950 120.300 -0.005 0.000 2.165 12 Y HA -0.280 4.281 4.550 0.019 0.000 0.286 12 Y C 2.582 178.547 175.900 0.108 0.000 1.155 12 Y CA 1.177 59.313 58.100 0.060 0.000 1.164 12 Y CB -0.037 38.478 38.460 0.091 0.000 0.978 12 Y HN 0.182 nan 8.280 nan 0.000 0.513 13 K N 0.133 120.695 120.400 0.270 0.000 2.097 13 K HA -0.204 4.128 4.320 0.020 0.000 0.206 13 K C 1.998 178.665 176.600 0.112 0.000 1.049 13 K CA 1.277 57.674 56.287 0.184 0.000 0.933 13 K CB 0.024 32.615 32.500 0.152 0.000 0.717 13 K HN 0.134 nan 8.250 nan 0.000 0.442 14 Q N 0.750 120.607 119.800 0.094 0.000 2.224 14 Q HA -0.120 4.232 4.340 0.020 0.000 0.203 14 Q C 1.263 177.301 176.000 0.063 0.000 0.970 14 Q CA 1.376 57.216 55.803 0.061 0.000 0.865 14 Q CB 0.178 28.940 28.738 0.040 0.000 0.922 14 Q HN 0.528 nan 8.270 nan 0.000 0.445 15 E N 0.354 120.608 120.200 0.090 0.000 2.478 15 E HA 0.011 4.373 4.350 0.020 0.000 0.194 15 E C -0.180 176.454 176.600 0.057 0.000 1.045 15 E CA -0.148 56.297 56.400 0.075 0.000 0.868 15 E CB 0.153 29.913 29.700 0.100 0.000 0.885 15 E HN 0.172 nan 8.360 nan 0.000 0.505 16 K N 1.036 121.476 120.400 0.066 0.000 3.071 16 K HA -0.205 4.127 4.320 0.020 0.000 0.265 16 K C -0.196 176.414 176.600 0.017 0.000 1.060 16 K CA 0.473 56.783 56.287 0.039 0.000 0.767 16 K CB -1.140 31.371 32.500 0.018 0.000 1.241 16 K HN 0.031 nan 8.250 nan 0.000 0.486 17 K N 1.971 122.392 120.400 0.035 0.000 2.266 17 K HA 0.166 4.498 4.320 0.020 0.000 0.274 17 K C -0.312 176.270 176.600 -0.030 0.000 1.090 17 K CA -0.420 55.841 56.287 -0.044 0.000 0.925 17 K CB 0.502 32.929 32.500 -0.121 0.000 1.225 17 K HN 0.099 nan 8.250 nan 0.000 0.458 18 R N 3.306 123.756 120.500 -0.084 0.000 2.491 18 R HA 0.147 4.499 4.340 0.020 0.000 0.283 18 R C -0.272 175.930 176.300 -0.164 0.000 1.072 18 R CA -0.032 55.969 56.100 -0.165 0.000 1.048 18 R CB 0.278 30.471 30.300 -0.179 0.000 0.983 18 R HN 0.405 nan 8.270 nan 0.000 0.450 19 F N -0.472 119.395 119.950 -0.139 0.000 2.563 19 F HA 0.758 5.296 4.527 0.019 0.000 0.316 19 F C -0.642 175.065 175.800 -0.155 0.000 1.076 19 F CA -1.570 56.331 58.000 -0.165 0.000 0.921 19 F CB 1.269 40.234 39.000 -0.058 0.000 1.209 19 F HN 0.447 nan 8.300 nan 0.000 0.462 20 A N 1.712 124.499 122.820 -0.056 0.000 2.306 20 A HA 0.785 5.117 4.320 0.020 0.000 0.314 20 A C -0.099 177.506 177.584 0.035 0.000 1.164 20 A CA 0.086 51.972 52.037 -0.252 0.000 0.822 20 A CB 0.557 19.058 19.000 -0.832 0.000 1.130 20 A HN 1.187 nan 8.150 nan 0.000 0.496 21 T N -1.021 113.593 114.554 0.100 0.000 2.883 21 T HA 0.737 5.099 4.350 0.020 0.000 0.296 21 T C -0.838 173.930 174.700 0.113 0.000 1.117 21 T CA -0.522 61.653 62.100 0.124 0.000 1.006 21 T CB 1.218 70.181 68.868 0.158 0.000 1.191 21 T HN 0.986 nan 8.240 nan 0.000 0.508 22 I N 1.215 121.778 120.570 -0.011 0.000 2.913 22 I HA 0.589 4.771 4.170 0.020 0.000 0.302 22 I C 0.004 176.040 176.117 -0.136 0.000 1.246 22 I CA -0.230 60.984 61.300 -0.144 0.000 1.010 22 I CB 2.550 40.294 38.000 -0.428 0.000 1.259 22 I HN 1.141 nan 8.210 nan 0.000 0.434 23 T N 3.073 117.527 114.554 -0.166 0.000 2.904 23 T HA 0.914 5.276 4.350 0.020 0.000 0.290 23 T C -0.328 174.184 174.700 -0.313 0.000 1.018 23 T CA -0.116 61.841 62.100 -0.239 0.000 1.075 23 T CB 1.380 70.117 68.868 -0.219 0.000 0.986 23 T HN 1.103 nan 8.240 nan 0.000 0.523 24 A N 1.385 123.877 122.820 -0.547 0.000 2.574 24 A HA 0.664 4.996 4.320 0.020 0.000 0.297 24 A C -1.103 176.137 177.584 -0.574 0.000 1.062 24 A CA -1.030 50.789 52.037 -0.364 0.000 0.686 24 A CB 0.876 19.939 19.000 0.104 0.000 1.285 24 A HN 0.935 nan 8.150 nan 0.000 0.403 25 Y N 0.134 120.551 120.300 0.195 0.000 2.791 25 Y HA 0.324 4.884 4.550 0.017 0.000 0.263 25 Y C -0.102 175.991 175.900 0.323 0.000 1.089 25 Y CA -0.196 58.029 58.100 0.210 0.000 1.253 25 Y CB 0.725 39.221 38.460 0.059 0.000 1.360 25 Y HN 0.812 nan 8.280 nan 0.000 0.569 26 D N -3.431 117.181 120.400 0.352 0.000 2.615 26 D HA 0.089 4.741 4.640 0.020 0.000 0.267 26 D C 0.347 176.766 176.300 0.199 0.000 1.236 26 D CA -0.959 53.213 54.000 0.288 0.000 0.839 26 D CB 0.405 41.407 40.800 0.336 0.000 1.380 26 D HN -0.107 nan 8.370 nan 0.000 0.433 27 Y N 1.181 121.506 120.300 0.041 0.000 2.128 27 Y HA -0.188 4.377 4.550 0.025 0.000 0.284 27 Y C 1.988 177.858 175.900 -0.051 0.000 1.154 27 Y CA 2.415 60.510 58.100 -0.009 0.000 1.149 27 Y CB -0.301 38.143 38.460 -0.027 0.000 0.976 27 Y HN 0.397 nan 8.280 nan 0.000 0.505 28 S N 0.057 115.746 115.700 -0.017 0.000 2.355 28 S HA -0.152 4.330 4.470 0.020 0.000 0.222 28 S C 1.763 176.077 174.600 -0.476 0.000 1.031 28 S CA 1.553 59.594 58.200 -0.264 0.000 0.993 28 S CB -0.717 62.375 63.200 -0.179 0.000 0.859 28 S HN 0.484 nan 8.310 nan 0.000 0.453 29 F N 1.790 121.543 119.950 -0.328 0.000 2.206 29 F HA 0.016 4.552 4.527 0.016 0.000 0.298 29 F C 2.558 177.793 175.800 -0.941 0.000 1.090 29 F CA 0.697 58.288 58.000 -0.683 0.000 1.323 29 F CB -0.583 38.098 39.000 -0.532 0.000 1.028 29 F HN 0.163 nan 8.300 nan 0.000 0.492 30 A N 0.022 122.655 122.820 -0.311 0.000 1.908 30 A HA -0.274 4.058 4.320 0.020 0.000 0.218 30 A C 2.224 179.667 177.584 -0.235 0.000 1.181 30 A CA 2.053 53.987 52.037 -0.171 0.000 0.627 30 A CB -0.763 18.201 19.000 -0.061 0.000 0.818 30 A HN 0.349 nan 8.150 nan 0.000 0.445 31 K N -0.544 119.611 120.400 -0.407 0.000 2.057 31 K HA -0.072 4.260 4.320 0.020 0.000 0.207 31 K C 2.015 178.453 176.600 -0.271 0.000 1.049 31 K CA 1.358 57.410 56.287 -0.392 0.000 0.931 31 K CB -0.294 31.816 32.500 -0.650 0.000 0.714 31 K HN 0.476 nan 8.250 nan 0.000 0.440 32 L N 0.517 121.527 121.223 -0.355 0.000 2.012 32 L HA -0.200 4.152 4.340 0.020 0.000 0.210 32 L C 2.037 178.884 176.870 -0.039 0.000 1.073 32 L CA 1.384 56.066 54.840 -0.263 0.000 0.748 32 L CB -0.298 41.509 42.059 -0.419 0.000 0.891 32 L HN 0.121 nan 8.230 nan 0.000 0.431 33 F N 0.354 120.302 119.950 -0.004 0.000 2.075 33 F HA -0.181 4.361 4.527 0.026 0.000 0.297 33 F C 2.729 178.528 175.800 -0.002 0.000 1.113 33 F CA 0.918 58.937 58.000 0.031 0.000 1.218 33 F CB -1.704 37.338 39.000 0.070 0.000 0.984 33 F HN 0.167 nan 8.300 nan 0.000 0.472 34 A N 0.010 122.917 122.820 0.144 0.000 1.940 34 A HA -0.195 4.137 4.320 0.020 0.000 0.219 34 A C 1.933 179.536 177.584 0.031 0.000 1.176 34 A CA 2.052 54.127 52.037 0.063 0.000 0.631 34 A CB -0.911 18.096 19.000 0.012 0.000 0.814 34 A HN 0.292 nan 8.150 nan 0.000 0.446 35 D N -0.245 120.158 120.400 0.004 0.000 2.264 35 D HA -0.067 4.585 4.640 0.020 0.000 0.208 35 D C 1.396 177.702 176.300 0.010 0.000 0.966 35 D CA 0.844 54.837 54.000 -0.011 0.000 0.864 35 D CB -0.082 40.692 40.800 -0.043 0.000 0.933 35 D HN 0.419 nan 8.370 nan 0.000 0.499 36 E N -0.573 119.652 120.200 0.041 0.000 2.479 36 E HA 0.178 4.540 4.350 0.020 0.000 0.193 36 E C 1.332 177.952 176.600 0.034 0.000 1.049 36 E CA 0.329 56.753 56.400 0.040 0.000 0.870 36 E CB 0.463 30.202 29.700 0.065 0.000 0.944 36 E HN 0.250 nan 8.360 nan 0.000 0.492 37 G N 1.714 110.538 108.800 0.039 0.000 2.136 37 G HA2 -0.266 3.706 3.960 0.020 0.000 0.242 37 G HA3 -0.266 3.706 3.960 0.020 0.000 0.242 37 G C -0.064 174.856 174.900 0.034 0.000 0.989 37 G CA 0.266 45.384 45.100 0.031 0.000 0.682 37 G HN 0.232 nan 8.290 nan 0.000 0.522 38 L N 1.153 122.410 121.223 0.057 0.000 2.328 38 L HA 0.575 4.927 4.340 0.020 0.000 0.280 38 L C 0.448 177.360 176.870 0.069 0.000 1.111 38 L CA -0.706 54.158 54.840 0.041 0.000 0.909 38 L CB 0.106 42.177 42.059 0.019 0.000 1.277 38 L HN 0.111 nan 8.230 nan 0.000 0.433 39 N N 3.373 122.101 118.700 0.047 0.000 2.238 39 N HA 0.156 4.908 4.740 0.020 0.000 0.222 39 N C -0.883 174.641 175.510 0.025 0.000 1.133 39 N CA 0.147 53.221 53.050 0.039 0.000 0.854 39 N CB 1.082 39.581 38.487 0.021 0.000 1.041 39 N HN 0.302 nan 8.380 nan 0.000 0.510 40 V N 1.862 121.796 119.914 0.033 0.000 2.409 40 V HA 0.466 4.598 4.120 0.020 0.000 0.290 40 V C -0.262 175.855 176.094 0.039 0.000 1.017 40 V CA -0.383 61.934 62.300 0.028 0.000 0.841 40 V CB 1.695 33.538 31.823 0.034 0.000 1.003 40 V HN 0.013 nan 8.190 nan 0.000 0.426 41 M N 5.405 125.028 119.600 0.038 0.000 2.464 41 M HA 0.618 5.110 4.480 0.020 0.000 0.308 41 M C -1.372 174.939 176.300 0.018 0.000 1.127 41 M CA -0.825 54.495 55.300 0.034 0.000 0.913 41 M CB 2.690 35.334 32.600 0.074 0.000 1.689 41 M HN 0.474 nan 8.290 nan 0.000 0.445 42 L N 3.357 124.574 121.223 -0.010 0.000 2.305 42 L HA 0.514 4.865 4.340 0.020 0.000 0.284 42 L C -1.030 175.826 176.870 -0.024 0.000 1.013 42 L CA -0.434 54.408 54.840 0.003 0.000 0.819 42 L CB 1.607 43.674 42.059 0.014 0.000 1.227 42 L HN 0.512 nan 8.230 nan 0.000 0.417 43 V N 6.062 126.004 119.914 0.047 0.000 2.313 43 V HA 0.494 4.626 4.120 0.020 0.000 0.252 43 V C 1.012 177.227 176.094 0.202 0.000 1.112 43 V CA -0.017 62.356 62.300 0.121 0.000 0.984 43 V CB -0.091 31.836 31.823 0.173 0.000 1.157 43 V HN 0.908 nan 8.190 nan 0.000 0.493 44 G N 2.659 111.625 108.800 0.276 0.000 2.412 44 G HA2 0.396 4.368 3.960 0.020 0.000 0.318 44 G HA3 0.396 4.368 3.960 0.020 0.000 0.318 44 G C 0.638 175.708 174.900 0.283 0.000 1.146 44 G CA -0.297 44.966 45.100 0.271 0.000 0.882 44 G HN 0.723 nan 8.290 nan 0.000 0.501 45 D N -0.186 120.343 120.400 0.214 0.000 2.392 45 D HA -0.167 4.485 4.640 0.020 0.000 0.228 45 D C 2.148 178.521 176.300 0.122 0.000 1.003 45 D CA 0.967 55.068 54.000 0.167 0.000 0.917 45 D CB -0.293 40.615 40.800 0.181 0.000 0.890 45 D HN 0.328 nan 8.370 nan 0.000 0.532 46 S N 0.835 116.624 115.700 0.148 0.000 2.441 46 S HA -0.273 4.209 4.470 0.020 0.000 0.242 46 S C 2.029 176.570 174.600 -0.098 0.000 1.018 46 S CA 1.186 59.436 58.200 0.083 0.000 0.988 46 S CB -1.062 62.241 63.200 0.171 0.000 0.778 46 S HN 0.509 nan 8.310 nan 0.000 0.498 47 L N 1.005 122.084 121.223 -0.240 0.000 2.265 47 L HA 0.285 4.637 4.340 0.020 0.000 0.215 47 L C 2.263 178.971 176.870 -0.270 0.000 1.117 47 L CA 1.476 55.962 54.840 -0.590 0.000 0.782 47 L CB -1.617 39.986 42.059 -0.759 0.000 0.914 47 L HN 0.218 nan 8.230 nan 0.000 0.441 48 G N 0.019 108.774 108.800 -0.075 0.000 2.450 48 G HA2 -0.221 3.751 3.960 0.020 0.000 0.220 48 G HA3 -0.221 3.751 3.960 0.020 0.000 0.220 48 G C 1.393 176.312 174.900 0.033 0.000 1.130 48 G CA 1.513 46.652 45.100 0.064 0.000 0.760 48 G HN 0.501 nan 8.290 nan 0.000 0.557 49 M N 0.049 119.616 119.600 -0.054 0.000 2.553 49 M HA 0.070 4.562 4.480 0.020 0.000 0.255 49 M C 2.938 179.127 176.300 -0.185 0.000 1.181 49 M CA 1.528 56.779 55.300 -0.081 0.000 1.210 49 M CB -0.240 32.328 32.600 -0.053 0.000 1.280 49 M HN 0.247 nan 8.290 nan 0.000 0.495 50 T N -1.546 112.838 114.554 -0.282 0.000 2.904 50 T HA 0.021 4.383 4.350 0.020 0.000 0.267 50 T C 1.595 175.997 174.700 -0.497 0.000 1.059 50 T CA 0.949 62.778 62.100 -0.451 0.000 1.137 50 T CB -0.468 68.025 68.868 -0.624 0.000 0.879 50 T HN 0.126 nan 8.240 nan 0.000 0.467 51 V N 1.179 120.829 119.914 -0.441 0.000 2.490 51 V HA 0.065 4.197 4.120 0.020 0.000 0.238 51 V C 2.764 178.751 176.094 -0.179 0.000 1.056 51 V CA 0.944 63.063 62.300 -0.302 0.000 1.075 51 V CB -0.484 31.121 31.823 -0.362 0.000 0.746 51 V HN 0.367 nan 8.190 nan 0.000 0.479 52 Q N 0.311 120.004 119.800 -0.179 0.000 2.245 52 Q HA 0.144 4.496 4.340 0.020 0.000 0.201 52 Q C 1.646 177.449 176.000 -0.328 0.000 0.955 52 Q CA 0.933 56.618 55.803 -0.196 0.000 0.870 52 Q CB 0.143 28.804 28.738 -0.127 0.000 0.945 52 Q HN 0.770 nan 8.270 nan 0.000 0.461 53 G N 0.933 109.573 108.800 -0.268 0.000 2.136 53 G HA2 -0.213 3.759 3.960 0.020 0.000 0.242 53 G HA3 -0.213 3.759 3.960 0.020 0.000 0.242 53 G C -0.143 174.615 174.900 -0.236 0.000 0.989 53 G CA -0.128 44.834 45.100 -0.230 0.000 0.682 53 G HN 0.335 nan 8.290 nan 0.000 0.522 54 H N 0.566 119.614 119.070 -0.036 0.000 2.671 54 H HA 0.261 4.830 4.556 0.021 0.000 0.372 54 H C 1.268 176.588 175.328 -0.015 0.000 1.227 54 H CA 0.527 56.563 56.048 -0.021 0.000 1.426 54 H CB 0.919 30.671 29.762 -0.015 0.000 1.480 54 H HN 0.387 nan 8.280 nan 0.000 0.611 55 D N -0.653 119.830 120.400 0.139 0.000 2.328 55 D HA -0.027 4.625 4.640 0.020 0.000 0.226 55 D C 0.293 176.665 176.300 0.120 0.000 1.066 55 D CA -0.111 53.946 54.000 0.094 0.000 0.861 55 D CB 0.155 40.999 40.800 0.074 0.000 0.912 55 D HN 0.356 nan 8.370 nan 0.000 0.521 56 S N -1.775 113.993 115.700 0.114 0.000 2.643 56 S HA 0.393 4.875 4.470 0.020 0.000 0.270 56 S C 0.647 175.293 174.600 0.076 0.000 1.166 56 S CA -0.088 58.178 58.200 0.110 0.000 0.815 56 S CB 1.018 64.235 63.200 0.028 0.000 1.139 56 S HN 0.021 nan 8.310 nan 0.000 0.472 57 T N -0.442 114.154 114.554 0.071 0.000 3.100 57 T HA 0.174 4.536 4.350 0.020 0.000 0.253 57 T C 1.602 176.315 174.700 0.022 0.000 1.118 57 T CA 0.380 62.521 62.100 0.069 0.000 1.058 57 T CB -0.555 68.380 68.868 0.113 0.000 0.953 57 T HN 0.373 nan 8.240 nan 0.000 0.515 58 L N 1.838 123.004 121.223 -0.095 0.000 2.079 58 L HA 0.079 4.431 4.340 0.020 0.000 0.210 58 L C -0.472 176.372 176.870 -0.043 0.000 1.081 58 L CA 1.658 56.371 54.840 -0.211 0.000 0.752 58 L CB -1.497 40.204 42.059 -0.597 0.000 0.896 58 L HN 0.246 nan 8.230 nan 0.000 0.433 59 P HA -0.055 nan 4.420 nan 0.000 0.226 59 P C 0.237 177.531 177.300 -0.011 0.000 1.153 59 P CA 0.439 63.444 63.100 -0.158 0.000 0.777 59 P CB 0.019 31.368 31.700 -0.586 0.000 0.794 60 V N 1.035 120.986 119.914 0.062 0.000 2.599 60 V HA 0.048 4.180 4.120 0.020 0.000 0.300 60 V C 1.102 177.277 176.094 0.135 0.000 1.034 60 V CA 0.496 62.868 62.300 0.119 0.000 1.115 60 V CB 0.029 31.933 31.823 0.136 0.000 0.934 60 V HN 0.216 nan 8.190 nan 0.000 0.485 61 T N 1.638 116.269 114.554 0.128 0.000 2.952 61 T HA 0.471 4.832 4.350 0.020 0.000 0.286 61 T C 1.026 175.805 174.700 0.132 0.000 1.024 61 T CA -0.632 61.537 62.100 0.115 0.000 1.029 61 T CB 1.661 70.581 68.868 0.087 0.000 1.094 61 T HN 0.125 nan 8.240 nan 0.000 0.515 62 V N 1.430 121.413 119.914 0.114 0.000 2.332 62 V HA -0.132 4.000 4.120 0.020 0.000 0.248 62 V C 3.132 179.304 176.094 0.130 0.000 1.055 62 V CA 2.361 64.735 62.300 0.123 0.000 1.038 62 V CB -1.646 30.238 31.823 0.101 0.000 0.651 62 V HN 1.078 nan 8.190 nan 0.000 0.450 63 A N 0.006 122.892 122.820 0.110 0.000 1.908 63 A HA -0.279 4.053 4.320 0.020 0.000 0.218 63 A C 2.000 179.676 177.584 0.154 0.000 1.181 63 A CA 2.148 54.251 52.037 0.110 0.000 0.627 63 A CB -0.640 18.403 19.000 0.071 0.000 0.818 63 A HN 0.555 nan 8.150 nan 0.000 0.445 64 D N 0.184 120.685 120.400 0.169 0.000 2.084 64 D HA -0.141 4.511 4.640 0.020 0.000 0.194 64 D C 1.945 178.470 176.300 0.375 0.000 0.990 64 D CA 1.164 55.322 54.000 0.263 0.000 0.826 64 D CB -0.370 40.580 40.800 0.249 0.000 0.971 64 D HN 0.349 nan 8.370 nan 0.000 0.453 65 I N 1.313 122.053 120.570 0.284 0.000 2.208 65 I HA -0.241 3.941 4.170 0.020 0.000 0.245 65 I C 2.448 178.722 176.117 0.261 0.000 1.097 65 I CA 0.888 62.356 61.300 0.280 0.000 1.363 65 I CB -1.176 36.951 38.000 0.211 0.000 1.051 65 I HN -0.100 nan 8.210 nan 0.000 0.413 66 A N -0.075 122.874 122.820 0.214 0.000 1.930 66 A HA -0.261 4.070 4.320 0.020 0.000 0.217 66 A C 2.339 180.036 177.584 0.188 0.000 1.175 66 A CA 1.237 53.378 52.037 0.174 0.000 0.627 66 A CB -0.997 18.088 19.000 0.142 0.000 0.815 66 A HN 0.465 nan 8.150 nan 0.000 0.443 67 Y N 0.456 120.796 120.300 0.067 0.000 2.097 67 Y HA -0.279 4.275 4.550 0.005 0.000 0.282 67 Y C 2.537 178.411 175.900 -0.044 0.000 1.152 67 Y CA 2.323 60.408 58.100 -0.025 0.000 1.136 67 Y CB -0.507 37.890 38.460 -0.105 0.000 0.975 67 Y HN 0.498 nan 8.280 nan 0.000 0.498 68 H N -1.372 117.782 119.070 0.141 0.000 2.423 68 H HA -0.091 4.477 4.556 0.020 0.000 0.297 68 H C 2.129 177.497 175.328 0.066 0.000 1.075 68 H CA 1.693 57.785 56.048 0.073 0.000 1.342 68 H CB -0.466 29.450 29.762 0.256 0.000 1.395 68 H HN 0.371 nan 8.280 nan 0.000 0.530 69 T N 0.954 115.620 114.554 0.188 0.000 2.708 69 T HA -0.116 4.246 4.350 0.020 0.000 0.266 69 T C 2.345 177.088 174.700 0.071 0.000 1.037 69 T CA 1.263 63.441 62.100 0.130 0.000 1.146 69 T CB -0.335 68.609 68.868 0.126 0.000 0.865 69 T HN 0.452 nan 8.240 nan 0.000 0.435 70 A N 1.309 124.148 122.820 0.032 0.000 1.933 70 A HA 0.148 4.479 4.320 0.020 0.000 0.218 70 A C 2.619 180.200 177.584 -0.005 0.000 1.175 70 A CA 1.860 53.902 52.037 0.008 0.000 0.628 70 A CB -1.052 17.943 19.000 -0.008 0.000 0.814 70 A HN 0.509 nan 8.150 nan 0.000 0.444 71 A N -0.573 122.211 122.820 -0.060 0.000 1.877 71 A HA -0.005 4.327 4.320 0.020 0.000 0.216 71 A C 2.226 179.866 177.584 0.094 0.000 1.186 71 A CA 1.790 53.815 52.037 -0.020 0.000 0.620 71 A CB -0.951 17.976 19.000 -0.120 0.000 0.822 71 A HN 0.393 nan 8.150 nan 0.000 0.443 72 V N 0.144 120.112 119.914 0.091 0.000 2.343 72 V HA -0.229 3.903 4.120 0.020 0.000 0.247 72 V C 2.680 178.816 176.094 0.070 0.000 1.051 72 V CA 2.335 64.687 62.300 0.088 0.000 1.036 72 V CB -0.816 31.062 31.823 0.092 0.000 0.654 72 V HN 0.647 nan 8.190 nan 0.000 0.451 73 R N 0.696 121.236 120.500 0.067 0.000 2.120 73 R HA -0.094 4.258 4.340 0.020 0.000 0.234 73 R C 2.286 178.629 176.300 0.072 0.000 1.123 73 R CA 1.528 57.663 56.100 0.057 0.000 0.975 73 R CB -0.502 29.827 30.300 0.048 0.000 0.866 73 R HN 0.442 nan 8.270 nan 0.000 0.446 74 R N -1.148 119.416 120.500 0.108 0.000 2.115 74 R HA 0.001 4.352 4.340 0.020 0.000 0.230 74 R C 2.136 178.592 176.300 0.261 0.000 1.111 74 R CA 1.322 57.524 56.100 0.170 0.000 0.976 74 R CB -0.383 30.016 30.300 0.165 0.000 0.870 74 R HN 0.435 nan 8.270 nan 0.000 0.445 75 G N 0.050 108.952 108.800 0.170 0.000 2.453 75 G HA2 0.028 4.000 3.960 0.020 0.000 0.215 75 G HA3 0.028 4.000 3.960 0.020 0.000 0.215 75 G C 0.427 175.244 174.900 -0.137 0.000 1.147 75 G CA 0.479 45.459 45.100 -0.200 0.000 0.802 75 G HN 0.329 nan 8.290 nan 0.000 0.535 76 A N 0.466 123.268 122.820 -0.030 0.000 3.216 76 A HA 0.650 4.982 4.320 0.020 0.000 0.321 76 A C -1.561 176.032 177.584 0.015 0.000 1.042 76 A CA -0.884 51.146 52.037 -0.011 0.000 0.838 76 A CB 1.139 20.144 19.000 0.009 0.000 1.136 76 A HN 0.033 nan 8.150 nan 0.000 0.483 77 P HA -0.098 nan 4.420 nan 0.000 0.222 77 P C 0.544 177.852 177.300 0.013 0.000 1.147 77 P CA 1.270 64.383 63.100 0.022 0.000 0.790 77 P CB 0.275 31.990 31.700 0.024 0.000 0.780 78 N N -1.259 117.446 118.700 0.008 0.000 2.184 78 N HA 0.039 4.791 4.740 0.020 0.000 0.206 78 N C 0.558 176.067 175.510 -0.001 0.000 1.151 78 N CA -0.049 53.001 53.050 0.001 0.000 0.878 78 N CB -0.270 38.216 38.487 -0.002 0.000 1.014 78 N HN 0.272 nan 8.380 nan 0.000 0.512 79 C N 0.305 119.610 119.300 0.008 0.000 2.649 79 C HA 0.504 4.976 4.460 0.020 0.000 0.377 79 C C 0.874 175.864 174.990 -0.001 0.000 1.321 79 C CA -1.426 57.598 59.018 0.010 0.000 2.368 79 C CB -0.364 27.395 27.740 0.031 0.000 2.597 79 C HN 0.228 nan 8.230 nan 0.000 0.678 80 L N 2.634 123.850 121.223 -0.011 0.000 2.315 80 L HA 0.575 4.927 4.340 0.020 0.000 0.283 80 L C -0.380 176.492 176.870 0.003 0.000 1.089 80 L CA -0.150 54.679 54.840 -0.019 0.000 0.833 80 L CB 0.296 42.325 42.059 -0.050 0.000 1.170 80 L HN 0.821 nan 8.230 nan 0.000 0.442 81 L N 6.274 127.504 121.223 0.011 0.000 2.318 81 L HA 0.524 4.876 4.340 0.020 0.000 0.277 81 L C -1.168 175.718 176.870 0.028 0.000 1.008 81 L CA -0.274 54.582 54.840 0.027 0.000 0.846 81 L CB 1.209 43.289 42.059 0.035 0.000 1.220 81 L HN 0.493 nan 8.230 nan 0.000 0.423 82 L N 4.816 126.057 121.223 0.031 0.000 2.312 82 L HA 0.794 5.146 4.340 0.020 0.000 0.281 82 L C 0.203 177.106 176.870 0.055 0.000 1.070 82 L CA 0.061 54.922 54.840 0.035 0.000 0.805 82 L CB 1.473 43.550 42.059 0.030 0.000 1.174 82 L HN 0.744 nan 8.230 nan 0.000 0.434 83 A N 2.005 124.863 122.820 0.064 0.000 2.343 83 A HA 0.598 4.930 4.320 0.020 0.000 0.316 83 A C -0.887 176.751 177.584 0.090 0.000 1.104 83 A CA -0.747 51.345 52.037 0.091 0.000 0.768 83 A CB 0.569 19.628 19.000 0.099 0.000 1.213 83 A HN 0.605 nan 8.150 nan 0.000 0.456 84 D N 1.631 122.102 120.400 0.119 0.000 2.424 84 D HA 0.253 4.905 4.640 0.020 0.000 0.244 84 D C -0.006 176.371 176.300 0.129 0.000 1.134 84 D CA 0.594 54.669 54.000 0.125 0.000 0.881 84 D CB 0.749 41.652 40.800 0.171 0.000 1.191 84 D HN 0.426 nan 8.370 nan 0.000 0.445 85 L N 5.233 126.516 121.223 0.099 0.000 2.313 85 L HA 0.264 4.616 4.340 0.020 0.000 0.282 85 L C -1.720 175.327 176.870 0.296 0.000 1.092 85 L CA -1.498 53.443 54.840 0.169 0.000 0.831 85 L CB 0.916 43.052 42.059 0.128 0.000 1.159 85 L HN 0.169 nan 8.230 nan 0.000 0.442 86 P HA 0.019 nan 4.420 nan 0.000 0.289 86 P C -0.378 177.112 177.300 0.317 0.000 1.299 86 P CA -0.670 62.606 63.100 0.293 0.000 0.766 86 P CB 0.520 32.354 31.700 0.224 0.000 1.226 87 F N 1.210 121.226 119.950 0.110 0.000 2.580 87 F HA 0.028 4.566 4.527 0.019 0.000 0.398 87 F C 1.281 177.049 175.800 -0.052 0.000 1.023 87 F CA 0.343 58.351 58.000 0.014 0.000 1.188 87 F CB -0.558 38.440 39.000 -0.004 0.000 1.005 87 F HN 0.322 nan 8.300 nan 0.000 0.546 88 M N 4.298 123.456 119.600 -0.737 0.000 2.576 88 M HA -0.274 4.218 4.480 0.020 0.000 0.200 88 M C 0.454 176.523 176.300 -0.385 0.000 0.487 88 M CA 1.208 56.063 55.300 -0.742 0.000 0.553 88 M CB -1.478 30.494 32.600 -1.046 0.000 2.042 88 M HN 0.765 nan 8.290 nan 0.000 0.758 89 A N -0.726 121.967 122.820 -0.212 0.000 2.348 89 A HA 0.430 4.762 4.320 0.020 0.000 0.224 89 A C 0.436 178.104 177.584 0.139 0.000 1.227 89 A CA 0.632 52.679 52.037 0.017 0.000 0.885 89 A CB -0.221 18.869 19.000 0.149 0.000 0.933 89 A HN 1.068 nan 8.150 nan 0.000 0.506 90 Y N -4.958 115.340 120.300 -0.003 0.000 2.720 90 Y HA 0.670 5.231 4.550 0.019 0.000 0.264 90 Y C 0.947 176.889 175.900 0.070 0.000 0.989 90 Y CA -0.338 57.766 58.100 0.006 0.000 1.100 90 Y CB -0.482 37.980 38.460 0.005 0.000 1.196 90 Y HN 0.027 nan 8.280 nan 0.000 0.631 91 A N 0.678 123.456 122.820 -0.071 0.000 2.016 91 A HA 0.182 4.514 4.320 0.020 0.000 0.217 91 A C 1.191 178.796 177.584 0.035 0.000 1.162 91 A CA 1.486 53.491 52.037 -0.052 0.000 0.662 91 A CB -0.364 18.537 19.000 -0.166 0.000 0.812 91 A HN 0.534 nan 8.150 nan 0.000 0.450 92 T N -5.986 108.559 114.554 -0.015 0.000 2.906 92 T HA 0.544 4.905 4.350 0.020 0.000 0.295 92 T C -2.538 172.062 174.700 -0.166 0.000 1.075 92 T CA -1.666 60.405 62.100 -0.048 0.000 1.005 92 T CB 1.901 70.722 68.868 -0.079 0.000 1.136 92 T HN -0.153 nan 8.240 nan 0.000 0.498 93 P HA -0.106 nan 4.420 nan 0.000 0.216 93 P C 1.425 177.949 177.300 -1.292 0.000 1.153 93 P CA 1.104 63.836 63.100 -0.613 0.000 0.858 93 P CB 0.180 31.671 31.700 -0.349 0.000 0.789 94 E N -0.210 119.543 120.200 -0.745 0.000 2.058 94 E HA -0.265 4.097 4.350 0.020 0.000 0.194 94 E C 2.020 178.439 176.600 -0.301 0.000 0.997 94 E CA 1.291 57.405 56.400 -0.477 0.000 0.801 94 E CB -0.251 29.374 29.700 -0.125 0.000 0.746 94 E HN 0.298 nan 8.360 nan 0.000 0.450 95 Q N -0.315 119.357 119.800 -0.214 0.000 2.119 95 Q HA -0.102 4.250 4.340 0.020 0.000 0.201 95 Q C 2.179 178.137 176.000 -0.070 0.000 0.972 95 Q CA 1.088 56.832 55.803 -0.098 0.000 0.847 95 Q CB -0.085 28.611 28.738 -0.070 0.000 0.903 95 Q HN 0.328 nan 8.270 nan 0.000 0.433 96 A N 0.700 123.433 122.820 -0.145 0.000 1.933 96 A HA -0.182 4.150 4.320 0.020 0.000 0.218 96 A C 1.677 179.301 177.584 0.066 0.000 1.175 96 A CA 1.239 53.258 52.037 -0.030 0.000 0.628 96 A CB -0.640 18.332 19.000 -0.047 0.000 0.814 96 A HN 0.279 nan 8.150 nan 0.000 0.444 97 F N 0.068 120.045 119.950 0.045 0.000 2.134 97 F HA -0.094 4.444 4.527 0.019 0.000 0.299 97 F C 2.324 178.145 175.800 0.034 0.000 1.097 97 F CA 0.981 59.000 58.000 0.031 0.000 1.264 97 F CB -1.115 37.900 39.000 0.024 0.000 1.001 97 F HN 0.455 nan 8.300 nan 0.000 0.479 98 E N 0.333 120.655 120.200 0.203 0.000 2.047 98 E HA -0.201 4.161 4.350 0.020 0.000 0.191 98 E C 1.926 178.589 176.600 0.105 0.000 0.987 98 E CA 1.352 57.830 56.400 0.130 0.000 0.799 98 E CB -0.070 29.681 29.700 0.086 0.000 0.752 98 E HN 0.272 nan 8.360 nan 0.000 0.449 99 N N 0.530 119.288 118.700 0.097 0.000 2.216 99 N HA -0.092 4.660 4.740 0.020 0.000 0.183 99 N C 1.681 177.253 175.510 0.102 0.000 1.017 99 N CA 1.134 54.241 53.050 0.096 0.000 0.861 99 N CB -0.355 38.191 38.487 0.098 0.000 0.986 99 N HN 0.226 nan 8.380 nan 0.000 0.428 100 A N 1.250 124.137 122.820 0.112 0.000 1.902 100 A HA -0.003 4.328 4.320 0.020 0.000 0.217 100 A C 2.390 180.027 177.584 0.088 0.000 1.181 100 A CA 1.938 54.034 52.037 0.098 0.000 0.623 100 A CB -0.823 18.243 19.000 0.109 0.000 0.818 100 A HN 0.305 nan 8.150 nan 0.000 0.443 101 A N -1.017 121.860 122.820 0.096 0.000 1.902 101 A HA -0.102 4.230 4.320 0.020 0.000 0.217 101 A C 2.309 179.933 177.584 0.068 0.000 1.181 101 A CA 2.351 54.433 52.037 0.074 0.000 0.623 101 A CB -1.344 17.702 19.000 0.075 0.000 0.818 101 A HN 0.435 nan 8.150 nan 0.000 0.443 102 T N -0.028 114.571 114.554 0.075 0.000 2.684 102 T HA -0.158 4.204 4.350 0.020 0.000 0.267 102 T C 1.976 176.722 174.700 0.077 0.000 1.036 102 T CA 2.218 64.362 62.100 0.073 0.000 1.148 102 T CB -0.719 68.196 68.868 0.078 0.000 0.863 102 T HN 0.684 nan 8.240 nan 0.000 0.436 103 V N -0.653 119.311 119.914 0.083 0.000 2.719 103 V HA 0.043 4.175 4.120 0.020 0.000 0.252 103 V C 2.198 178.335 176.094 0.071 0.000 1.065 103 V CA 1.174 63.526 62.300 0.087 0.000 1.086 103 V CB -0.893 30.989 31.823 0.099 0.000 0.700 103 V HN 0.389 nan 8.190 nan 0.000 0.467 104 M N -0.018 119.619 119.600 0.060 0.000 2.156 104 M HA -0.018 4.474 4.480 0.020 0.000 0.264 104 M C 2.589 178.915 176.300 0.043 0.000 1.067 104 M CA 1.782 57.110 55.300 0.047 0.000 1.131 104 M CB -0.384 32.239 32.600 0.038 0.000 1.368 104 M HN 0.232 nan 8.290 nan 0.000 0.416 105 R N 0.258 120.785 120.500 0.045 0.000 2.120 105 R HA -0.077 4.275 4.340 0.020 0.000 0.234 105 R C 2.085 178.410 176.300 0.043 0.000 1.123 105 R CA 1.404 57.528 56.100 0.040 0.000 0.975 105 R CB -0.440 29.884 30.300 0.041 0.000 0.866 105 R HN 0.348 nan 8.270 nan 0.000 0.446 106 A N -0.324 122.528 122.820 0.053 0.000 2.206 106 A HA 0.139 4.471 4.320 0.020 0.000 0.211 106 A C 1.461 179.076 177.584 0.052 0.000 1.158 106 A CA 1.234 53.305 52.037 0.057 0.000 0.761 106 A CB 0.150 19.195 19.000 0.075 0.000 0.801 106 A HN 0.486 nan 8.150 nan 0.000 0.473 107 G N -2.720 106.108 108.800 0.048 0.000 2.425 107 G HA2 0.260 4.232 3.960 0.020 0.000 0.177 107 G HA3 0.260 4.232 3.960 0.020 0.000 0.177 107 G C 0.388 175.313 174.900 0.041 0.000 0.999 107 G CA -0.011 45.114 45.100 0.042 0.000 0.723 107 G HN 1.288 nan 8.290 nan 0.000 0.491 108 A N 0.246 123.095 122.820 0.048 0.000 2.445 108 A HA 0.604 4.936 4.320 0.020 0.000 0.242 108 A C 0.962 178.563 177.584 0.028 0.000 1.075 108 A CA 1.035 53.098 52.037 0.043 0.000 0.777 108 A CB 0.115 19.147 19.000 0.053 0.000 1.013 108 A HN 0.436 nan 8.150 nan 0.000 0.493 109 N N -0.130 118.582 118.700 0.020 0.000 2.392 109 N HA 0.251 5.003 4.740 0.020 0.000 0.177 109 N C 0.022 175.535 175.510 0.005 0.000 1.066 109 N CA 0.468 53.522 53.050 0.007 0.000 0.895 109 N CB 0.293 38.778 38.487 -0.004 0.000 0.988 109 N HN 0.751 nan 8.380 nan 0.000 0.457 110 M N 0.809 120.416 119.600 0.012 0.000 2.471 110 M HA 0.310 4.802 4.480 0.020 0.000 0.284 110 M C -2.017 174.293 176.300 0.016 0.000 1.203 110 M CA -0.870 54.435 55.300 0.007 0.000 0.915 110 M CB 1.829 34.428 32.600 -0.001 0.000 1.734 110 M HN -0.158 nan 8.290 nan 0.000 0.485 111 V N 0.736 120.655 119.914 0.008 0.000 2.667 111 V HA 0.750 4.882 4.120 0.020 0.000 0.308 111 V C -1.146 174.937 176.094 -0.017 0.000 1.048 111 V CA -0.678 61.626 62.300 0.006 0.000 0.928 111 V CB 1.812 33.637 31.823 0.004 0.000 1.004 111 V HN 0.977 nan 8.190 nan 0.000 0.444 112 K N 3.977 124.370 120.400 -0.012 0.000 2.270 112 K HA 0.816 5.148 4.320 0.020 0.000 0.255 112 K C -0.949 175.599 176.600 -0.088 0.000 0.936 112 K CA -0.825 55.452 56.287 -0.017 0.000 0.809 112 K CB 1.727 34.252 32.500 0.042 0.000 1.131 112 K HN 0.983 nan 8.250 nan 0.000 0.427 113 I N -0.367 120.104 120.570 -0.165 0.000 2.769 113 I HA 0.468 4.650 4.170 0.020 0.000 0.298 113 I C -1.077 174.941 176.117 -0.164 0.000 1.128 113 I CA -0.929 60.114 61.300 -0.428 0.000 1.031 113 I CB 2.338 39.791 38.000 -0.913 0.000 1.235 113 I HN 0.542 nan 8.210 nan 0.000 0.423 114 E N 3.372 123.561 120.200 -0.017 0.000 2.197 114 E HA 0.705 5.067 4.350 0.020 0.000 0.281 114 E C -0.055 176.676 176.600 0.218 0.000 0.995 114 E CA -0.582 55.882 56.400 0.107 0.000 0.808 114 E CB 1.883 31.644 29.700 0.102 0.000 1.093 114 E HN 1.057 nan 8.360 nan 0.000 0.394 115 G N 1.171 110.062 108.800 0.152 0.000 2.339 115 G HA2 0.243 4.215 3.960 0.020 0.000 0.381 115 G HA3 0.243 4.215 3.960 0.020 0.000 0.381 115 G C -0.224 174.707 174.900 0.051 0.000 1.400 115 G CA -0.548 44.691 45.100 0.232 0.000 1.002 115 G HN 0.622 nan 8.290 nan 0.000 0.633 116 G N -1.242 107.632 108.800 0.123 0.000 3.365 116 G HA2 0.511 4.482 3.960 0.020 0.000 0.185 116 G HA3 0.511 4.482 3.960 0.020 0.000 0.185 116 G C 0.853 175.742 174.900 -0.019 0.000 1.565 116 G CA 0.844 45.983 45.100 0.066 0.000 0.984 116 G HN 0.642 nan 8.290 nan 0.000 0.604 117 E N 0.474 120.722 120.200 0.079 0.000 2.160 117 E HA -0.115 4.247 4.350 0.020 0.000 0.195 117 E C 2.152 178.800 176.600 0.080 0.000 0.991 117 E CA 1.327 57.764 56.400 0.062 0.000 0.810 117 E CB -0.212 29.547 29.700 0.098 0.000 0.742 117 E HN 0.723 nan 8.360 nan 0.000 0.466 118 W N 0.385 121.712 121.300 0.044 0.000 2.468 118 W HA -0.102 4.569 4.660 0.019 0.000 0.262 118 W C 1.016 177.565 176.519 0.050 0.000 1.241 118 W CA 0.356 57.725 57.345 0.040 0.000 1.232 118 W CB -0.695 28.786 29.460 0.035 0.000 1.124 118 W HN -0.030 nan 8.180 nan 0.000 0.597 119 L N 0.925 121.773 121.223 -0.626 0.000 2.592 119 L HA -0.046 4.306 4.340 0.020 0.000 0.227 119 L C 2.429 179.144 176.870 -0.258 0.000 1.127 119 L CA -0.306 54.142 54.840 -0.654 0.000 0.884 119 L CB -0.202 41.399 42.059 -0.764 0.000 1.065 119 L HN -0.239 nan 8.230 nan 0.000 0.457 120 V N 0.471 120.305 119.914 -0.132 0.000 2.282 120 V HA -0.352 3.780 4.120 0.020 0.000 0.249 120 V C 2.504 178.580 176.094 -0.031 0.000 1.057 120 V CA 2.336 64.600 62.300 -0.060 0.000 1.032 120 V CB -0.284 31.528 31.823 -0.017 0.000 0.645 120 V HN 0.573 nan 8.190 nan 0.000 0.447 121 E N -0.380 119.815 120.200 -0.008 0.000 2.077 121 E HA -0.221 4.141 4.350 0.020 0.000 0.193 121 E C 2.199 178.823 176.600 0.038 0.000 0.989 121 E CA 1.862 58.278 56.400 0.027 0.000 0.800 121 E CB -0.153 29.575 29.700 0.047 0.000 0.746 121 E HN 0.635 nan 8.360 nan 0.000 0.452 122 T N 0.503 115.054 114.554 -0.005 0.000 2.708 122 T HA -0.136 4.226 4.350 0.020 0.000 0.266 122 T C 1.932 176.656 174.700 0.040 0.000 1.037 122 T CA 1.425 63.530 62.100 0.008 0.000 1.146 122 T CB -0.214 68.605 68.868 -0.082 0.000 0.865 122 T HN 0.036 nan 8.240 nan 0.000 0.435 123 V N 1.525 121.423 119.914 -0.028 0.000 2.295 123 V HA -0.219 3.913 4.120 0.020 0.000 0.246 123 V C 2.640 178.742 176.094 0.014 0.000 1.049 123 V CA 1.658 63.944 62.300 -0.022 0.000 1.024 123 V CB -0.748 31.040 31.823 -0.058 0.000 0.648 123 V HN 0.505 nan 8.190 nan 0.000 0.447 124 Q N -0.746 119.064 119.800 0.018 0.000 2.061 124 Q HA -0.237 4.114 4.340 0.020 0.000 0.204 124 Q C 2.272 178.296 176.000 0.040 0.000 0.984 124 Q CA 1.982 57.799 55.803 0.023 0.000 0.846 124 Q CB -0.245 28.508 28.738 0.025 0.000 0.902 124 Q HN 0.577 nan 8.270 nan 0.000 0.421 125 M N -0.103 119.555 119.600 0.097 0.000 2.236 125 M HA -0.110 4.382 4.480 0.020 0.000 0.266 125 M C 2.130 178.465 176.300 0.059 0.000 1.070 125 M CA 1.029 56.401 55.300 0.119 0.000 1.137 125 M CB -0.128 32.676 32.600 0.341 0.000 1.378 125 M HN 0.206 nan 8.290 nan 0.000 0.426 126 L N 0.082 121.414 121.223 0.180 0.000 2.012 126 L HA -0.244 4.108 4.340 0.020 0.000 0.210 126 L C 2.859 179.730 176.870 0.001 0.000 1.073 126 L CA 2.074 56.980 54.840 0.111 0.000 0.748 126 L CB -1.083 41.056 42.059 0.132 0.000 0.891 126 L HN 0.474 nan 8.230 nan 0.000 0.431 127 T N -3.407 111.149 114.554 0.003 0.000 2.821 127 T HA -0.266 4.095 4.350 0.020 0.000 0.267 127 T C 1.654 176.333 174.700 -0.036 0.000 1.046 127 T CA 1.379 63.469 62.100 -0.016 0.000 1.139 127 T CB -0.372 68.489 68.868 -0.012 0.000 0.871 127 T HN 0.400 nan 8.240 nan 0.000 0.454 128 E N 1.306 121.479 120.200 -0.045 0.000 2.204 128 E HA -0.116 4.246 4.350 0.020 0.000 0.195 128 E C 1.736 178.277 176.600 -0.097 0.000 0.990 128 E CA 0.649 57.011 56.400 -0.063 0.000 0.821 128 E CB 0.005 29.670 29.700 -0.059 0.000 0.750 128 E HN 0.506 nan 8.360 nan 0.000 0.477 129 R N -0.715 119.701 120.500 -0.139 0.000 2.586 129 R HA 0.311 4.663 4.340 0.020 0.000 0.306 129 R C 0.180 176.419 176.300 -0.102 0.000 1.079 129 R CA 0.494 56.492 56.100 -0.172 0.000 1.083 129 R CB 0.781 30.875 30.300 -0.343 0.000 1.306 129 R HN 0.191 nan 8.270 nan 0.000 0.567 130 A N -0.478 122.302 122.820 -0.066 0.000 3.031 130 A HA -0.139 4.193 4.320 0.020 0.000 0.244 130 A C -0.000 177.568 177.584 -0.025 0.000 1.341 130 A CA 0.568 52.581 52.037 -0.041 0.000 0.943 130 A CB -1.841 17.136 19.000 -0.038 0.000 1.122 130 A HN 0.117 nan 8.150 nan 0.000 0.760 131 V N 1.198 121.101 119.914 -0.019 0.000 2.326 131 V HA 0.429 4.561 4.120 0.020 0.000 0.281 131 V C -2.248 173.844 176.094 -0.003 0.000 1.015 131 V CA -1.480 60.821 62.300 0.000 0.000 0.823 131 V CB 1.460 33.298 31.823 0.025 0.000 1.009 131 V HN 0.317 nan 8.190 nan 0.000 0.436 132 P HA 0.211 nan 4.420 nan 0.000 0.271 132 P C -0.695 176.599 177.300 -0.011 0.000 1.216 132 P CA 0.096 63.189 63.100 -0.012 0.000 0.776 132 P CB 0.867 32.558 31.700 -0.015 0.000 0.881 133 V N 3.388 123.292 119.914 -0.016 0.000 2.604 133 V HA 0.319 4.451 4.120 0.020 0.000 0.305 133 V C -0.134 175.946 176.094 -0.023 0.000 1.043 133 V CA -0.528 61.757 62.300 -0.026 0.000 0.888 133 V CB 2.137 33.938 31.823 -0.038 0.000 0.995 133 V HN 0.679 nan 8.190 nan 0.000 0.429 134 C N 4.450 123.736 119.300 -0.023 0.000 2.303 134 C HA 0.842 5.314 4.460 0.020 0.000 0.326 134 C C 0.993 175.975 174.990 -0.014 0.000 1.285 134 C CA -0.087 58.924 59.018 -0.012 0.000 1.675 134 C CB -0.227 27.511 27.740 -0.003 0.000 2.289 134 C HN 1.091 nan 8.230 nan 0.000 0.512 135 G N 3.013 111.811 108.800 -0.003 0.000 2.557 135 G HA2 0.498 4.470 3.960 0.020 0.000 0.292 135 G HA3 0.498 4.470 3.960 0.020 0.000 0.292 135 G C -1.204 173.751 174.900 0.092 0.000 1.237 135 G CA -0.079 45.031 45.100 0.016 0.000 0.978 135 G HN 1.002 nan 8.290 nan 0.000 0.498 136 H N -0.847 118.221 119.070 -0.003 0.000 3.235 136 H HA 0.423 4.991 4.556 0.019 0.000 0.324 136 H C -1.220 174.142 175.328 0.055 0.000 1.059 136 H CA -0.686 55.379 56.048 0.029 0.000 1.497 136 H CB 0.920 30.709 29.762 0.044 0.000 1.986 136 H HN 0.342 nan 8.280 nan 0.000 0.444 137 L N 4.158 125.579 121.223 0.331 0.000 2.309 137 L HA 0.670 5.022 4.340 0.020 0.000 0.261 137 L C 0.890 177.874 176.870 0.189 0.000 1.021 137 L CA 0.025 54.982 54.840 0.195 0.000 0.823 137 L CB 2.029 44.156 42.059 0.114 0.000 1.366 137 L HN 0.983 nan 8.230 nan 0.000 0.423 138 G N 0.584 109.442 108.800 0.097 0.000 2.662 138 G HA2 -0.239 3.733 3.960 0.020 0.000 0.236 138 G HA3 -0.239 3.733 3.960 0.020 0.000 0.236 138 G C -0.683 174.198 174.900 -0.032 0.000 1.212 138 G CA -0.243 44.868 45.100 0.020 0.000 0.968 138 G HN 0.559 nan 8.290 nan 0.000 0.576 139 L N 3.034 124.234 121.223 -0.039 0.000 2.454 139 L HA 0.495 4.847 4.340 0.020 0.000 0.284 139 L C 1.030 177.986 176.870 0.143 0.000 1.139 139 L CA 0.456 55.280 54.840 -0.027 0.000 0.911 139 L CB -0.214 41.845 42.059 0.000 0.000 1.262 139 L HN 0.834 nan 8.230 nan 0.000 0.453 140 T N 1.558 116.242 114.554 0.218 0.000 2.811 140 T HA 0.347 4.709 4.350 0.020 0.000 0.309 140 T C -1.894 172.923 174.700 0.196 0.000 1.005 140 T CA -1.916 60.196 62.100 0.020 0.000 0.955 140 T CB 1.248 70.103 68.868 -0.022 0.000 0.970 140 T HN 0.342 nan 8.240 nan 0.000 0.496 141 P HA -0.052 nan 4.420 nan 0.000 0.225 141 P C 1.480 178.874 177.300 0.157 0.000 1.148 141 P CA 0.706 63.982 63.100 0.294 0.000 0.779 141 P CB 0.086 31.999 31.700 0.354 0.000 0.780 142 Q N -0.950 118.913 119.800 0.105 0.000 2.291 142 Q HA -0.055 4.297 4.340 0.020 0.000 0.206 142 Q C 1.253 177.199 176.000 -0.089 0.000 0.976 142 Q CA 1.140 56.971 55.803 0.047 0.000 0.875 142 Q CB -0.426 28.425 28.738 0.188 0.000 0.927 142 Q HN 0.192 nan 8.270 nan 0.000 0.450 143 S N -0.038 115.575 115.700 -0.144 0.000 2.660 143 S HA 0.038 4.520 4.470 0.020 0.000 0.227 143 S C 1.406 175.625 174.600 -0.636 0.000 0.948 143 S CA -0.195 57.733 58.200 -0.455 0.000 0.948 143 S CB 0.455 63.232 63.200 -0.705 0.000 0.779 143 S HN 0.230 nan 8.310 nan 0.000 0.487 144 V N 3.022 122.745 119.914 -0.318 0.000 2.380 144 V HA -0.261 3.871 4.120 0.020 0.000 0.251 144 V C 1.804 177.704 176.094 -0.323 0.000 1.063 144 V CA 1.956 64.060 62.300 -0.327 0.000 1.055 144 V CB -0.409 31.148 31.823 -0.444 0.000 0.657 144 V HN 0.572 nan 8.190 nan 0.000 0.455 145 N N -0.027 118.487 118.700 -0.310 0.000 2.244 145 N HA -0.078 4.674 4.740 0.020 0.000 0.183 145 N C 1.784 177.151 175.510 -0.238 0.000 1.016 145 N CA 1.741 54.646 53.050 -0.241 0.000 0.866 145 N CB -0.163 38.193 38.487 -0.219 0.000 0.980 145 N HN 0.428 nan 8.380 nan 0.000 0.430 146 I N 0.842 121.198 120.570 -0.356 0.000 2.142 146 I HA -0.205 3.977 4.170 0.020 0.000 0.240 146 I C 1.776 177.770 176.117 -0.206 0.000 1.078 146 I CA 1.229 62.324 61.300 -0.342 0.000 1.343 146 I CB -1.082 36.607 38.000 -0.517 0.000 1.046 146 I HN -0.042 nan 8.210 nan 0.000 0.405 147 F N 1.114 121.003 119.950 -0.101 0.000 2.407 147 F HA 0.169 4.707 4.527 0.019 0.000 0.299 147 F C 1.997 177.731 175.800 -0.109 0.000 1.097 147 F CA 0.566 58.507 58.000 -0.098 0.000 1.422 147 F CB -1.329 37.605 39.000 -0.111 0.000 1.067 147 F HN 0.306 nan 8.300 nan 0.000 0.539 148 G N -0.206 108.599 108.800 0.007 0.000 2.160 148 G HA2 0.171 4.143 3.960 0.020 0.000 0.244 148 G HA3 0.171 4.143 3.960 0.020 0.000 0.244 148 G C 0.519 175.382 174.900 -0.062 0.000 1.022 148 G CA 0.180 45.256 45.100 -0.039 0.000 0.741 148 G HN 1.128 nan 8.290 nan 0.000 0.508 149 G N -2.050 106.674 108.800 -0.127 0.000 2.357 149 G HA2 0.415 4.387 3.960 0.020 0.000 0.289 149 G HA3 0.415 4.387 3.960 0.020 0.000 0.289 149 G C -0.738 173.976 174.900 -0.310 0.000 1.302 149 G CA -0.346 44.604 45.100 -0.250 0.000 0.936 149 G HN 0.917 nan 8.290 nan 0.000 0.513 150 Y N 1.788 122.140 120.300 0.086 0.000 2.595 150 Y HA 0.547 5.109 4.550 0.020 0.000 0.347 150 Y C 0.923 176.822 175.900 -0.003 0.000 1.025 150 Y CA -0.112 58.032 58.100 0.073 0.000 1.295 150 Y CB 0.786 39.304 38.460 0.096 0.000 1.147 150 Y HN 0.235 nan 8.280 nan 0.000 0.515 151 K N 1.618 122.019 120.400 0.001 0.000 2.375 151 K HA 0.517 4.849 4.320 0.020 0.000 0.249 151 K C -0.927 175.531 176.600 -0.236 0.000 0.942 151 K CA -1.229 54.988 56.287 -0.118 0.000 0.806 151 K CB 2.642 35.067 32.500 -0.125 0.000 1.227 151 K HN 0.151 nan 8.250 nan 0.000 0.430 152 V N 3.702 123.426 119.914 -0.317 0.000 2.557 152 V HA -0.077 4.055 4.120 0.020 0.000 0.301 152 V C 0.243 176.171 176.094 -0.276 0.000 1.026 152 V CA 0.338 62.411 62.300 -0.380 0.000 1.137 152 V CB 0.259 31.785 31.823 -0.495 0.000 0.917 152 V HN 0.604 nan 8.190 nan 0.000 0.484 153 Q N 2.732 122.380 119.800 -0.253 0.000 2.215 153 Q HA 0.560 4.911 4.340 0.020 0.000 0.256 153 Q C 1.156 177.079 176.000 -0.129 0.000 0.972 153 Q CA 0.174 55.841 55.803 -0.227 0.000 0.889 153 Q CB 1.601 30.171 28.738 -0.280 0.000 1.281 153 Q HN 1.043 nan 8.270 nan 0.000 0.456 154 G N 1.108 109.853 108.800 -0.092 0.000 2.176 154 G HA2 -0.282 3.690 3.960 0.020 0.000 0.253 154 G HA3 -0.282 3.690 3.960 0.020 0.000 0.253 154 G C 0.076 174.958 174.900 -0.029 0.000 0.979 154 G CA 0.072 45.145 45.100 -0.045 0.000 0.641 154 G HN 0.438 nan 8.290 nan 0.000 0.530 155 R N 0.499 120.976 120.500 -0.039 0.000 2.590 155 R HA 0.477 4.829 4.340 0.020 0.000 0.274 155 R C 0.959 177.253 176.300 -0.010 0.000 1.061 155 R CA 0.847 56.937 56.100 -0.018 0.000 1.081 155 R CB 0.514 30.800 30.300 -0.024 0.000 0.984 155 R HN 1.586 nan 8.270 nan 0.000 0.448 156 G N 2.365 111.166 108.800 0.002 0.000 2.692 156 G HA2 -0.190 3.782 3.960 0.020 0.000 0.686 156 G HA3 -0.190 3.782 3.960 0.020 0.000 0.686 156 G C -0.148 174.755 174.900 0.006 0.000 1.243 156 G CA -0.501 44.602 45.100 0.004 0.000 0.782 156 G HN 0.617 nan 8.290 nan 0.000 0.625 157 D N 0.202 120.607 120.400 0.008 0.000 2.092 157 D HA -0.097 4.555 4.640 0.020 0.000 0.193 157 D C 2.039 178.345 176.300 0.011 0.000 0.994 157 D CA 1.630 55.636 54.000 0.010 0.000 0.828 157 D CB -0.128 40.678 40.800 0.010 0.000 0.963 157 D HN 0.761 nan 8.370 nan 0.000 0.450 158 E N 0.510 120.716 120.200 0.010 0.000 2.077 158 E HA -0.154 4.207 4.350 0.020 0.000 0.193 158 E C 1.935 178.544 176.600 0.014 0.000 0.989 158 E CA 1.123 57.530 56.400 0.013 0.000 0.800 158 E CB 0.018 29.725 29.700 0.012 0.000 0.746 158 E HN 0.187 nan 8.360 nan 0.000 0.452 159 A N 0.688 123.514 122.820 0.009 0.000 1.897 159 A HA 0.010 4.342 4.320 0.020 0.000 0.215 159 A C 2.426 180.015 177.584 0.009 0.000 1.181 159 A CA 1.401 53.442 52.037 0.007 0.000 0.620 159 A CB -1.091 17.905 19.000 -0.008 0.000 0.821 159 A HN 0.441 nan 8.150 nan 0.000 0.443 160 G N 0.101 108.905 108.800 0.006 0.000 2.446 160 G HA2 -0.270 3.701 3.960 0.020 0.000 0.217 160 G HA3 -0.270 3.701 3.960 0.020 0.000 0.217 160 G C 1.103 176.012 174.900 0.015 0.000 1.168 160 G CA 1.330 46.436 45.100 0.009 0.000 0.771 160 G HN 0.444 nan 8.290 nan 0.000 0.551 161 D N -0.174 120.236 120.400 0.016 0.000 2.144 161 D HA -0.086 4.566 4.640 0.020 0.000 0.199 161 D C 2.444 178.758 176.300 0.023 0.000 0.984 161 D CA 1.214 55.225 54.000 0.018 0.000 0.834 161 D CB -0.269 40.542 40.800 0.017 0.000 0.955 161 D HN 0.360 nan 8.370 nan 0.000 0.465 162 Q N 0.281 120.097 119.800 0.027 0.000 2.119 162 Q HA -0.024 4.328 4.340 0.020 0.000 0.201 162 Q C 2.061 178.085 176.000 0.040 0.000 0.972 162 Q CA 0.987 56.812 55.803 0.036 0.000 0.847 162 Q CB -0.301 28.463 28.738 0.042 0.000 0.903 162 Q HN 0.300 nan 8.270 nan 0.000 0.433 163 L N -0.390 120.854 121.223 0.035 0.000 2.056 163 L HA -0.132 4.220 4.340 0.020 0.000 0.207 163 L C 2.211 179.100 176.870 0.031 0.000 1.078 163 L CA 0.696 55.557 54.840 0.037 0.000 0.749 163 L CB -0.570 41.505 42.059 0.027 0.000 0.901 163 L HN 0.315 nan 8.230 nan 0.000 0.433 164 L N -0.641 120.597 121.223 0.025 0.000 2.012 164 L HA -0.230 4.121 4.340 0.020 0.000 0.210 164 L C 2.718 179.602 176.870 0.023 0.000 1.073 164 L CA 2.059 56.912 54.840 0.021 0.000 0.748 164 L CB -0.698 41.372 42.059 0.018 0.000 0.891 164 L HN 0.175 nan 8.230 nan 0.000 0.431 165 S N -0.878 114.838 115.700 0.026 0.000 2.359 165 S HA -0.213 4.269 4.470 0.020 0.000 0.224 165 S C 1.747 176.365 174.600 0.030 0.000 1.035 165 S CA 1.573 59.790 58.200 0.027 0.000 1.018 165 S CB -0.490 62.729 63.200 0.031 0.000 0.876 165 S HN 0.617 nan 8.310 nan 0.000 0.448 166 D N 1.296 121.718 120.400 0.037 0.000 2.117 166 D HA -0.021 4.631 4.640 0.020 0.000 0.197 166 D C 2.229 178.545 176.300 0.027 0.000 0.987 166 D CA 1.330 55.353 54.000 0.039 0.000 0.829 166 D CB -0.683 40.152 40.800 0.058 0.000 0.961 166 D HN 0.492 nan 8.370 nan 0.000 0.460 167 A N 0.551 123.387 122.820 0.027 0.000 1.902 167 A HA -0.128 4.204 4.320 0.020 0.000 0.217 167 A C 2.407 179.999 177.584 0.014 0.000 1.181 167 A CA 0.975 53.025 52.037 0.021 0.000 0.623 167 A CB -0.789 18.223 19.000 0.021 0.000 0.818 167 A HN 0.210 nan 8.150 nan 0.000 0.443 168 L N -0.853 120.379 121.223 0.015 0.000 2.093 168 L HA -0.159 4.193 4.340 0.020 0.000 0.208 168 L C 3.097 179.972 176.870 0.009 0.000 1.085 168 L CA 0.944 55.791 54.840 0.012 0.000 0.755 168 L CB -0.495 41.572 42.059 0.013 0.000 0.904 168 L HN 0.434 nan 8.230 nan 0.000 0.435 169 A N 0.184 123.010 122.820 0.010 0.000 1.883 169 A HA -0.188 4.144 4.320 0.020 0.000 0.217 169 A C 2.237 179.818 177.584 -0.005 0.000 1.186 169 A CA 1.594 53.635 52.037 0.006 0.000 0.624 169 A CB -0.728 18.279 19.000 0.011 0.000 0.822 169 A HN 0.359 nan 8.150 nan 0.000 0.444 170 L N -0.984 120.234 121.223 -0.010 0.000 2.056 170 L HA -0.177 4.175 4.340 0.020 0.000 0.207 170 L C 2.657 179.518 176.870 -0.015 0.000 1.078 170 L CA 1.721 56.547 54.840 -0.023 0.000 0.749 170 L CB -0.516 41.529 42.059 -0.024 0.000 0.901 170 L HN 0.606 nan 8.230 nan 0.000 0.433 171 E N 0.636 120.833 120.200 -0.005 0.000 2.058 171 E HA -0.272 4.090 4.350 0.020 0.000 0.194 171 E C 2.180 178.778 176.600 -0.003 0.000 0.997 171 E CA 1.389 57.788 56.400 -0.002 0.000 0.801 171 E CB -0.029 29.674 29.700 0.004 0.000 0.746 171 E HN 0.454 nan 8.360 nan 0.000 0.450 172 A N 0.762 123.581 122.820 -0.001 0.000 2.015 172 A HA 0.025 4.356 4.320 0.020 0.000 0.219 172 A C 2.262 179.844 177.584 -0.003 0.000 1.163 172 A CA 1.391 53.427 52.037 -0.000 0.000 0.646 172 A CB -0.453 18.549 19.000 0.003 0.000 0.806 172 A HN 0.402 nan 8.150 nan 0.000 0.448 173 A N -1.913 120.903 122.820 -0.007 0.000 2.119 173 A HA 0.378 4.709 4.320 0.020 0.000 0.217 173 A C 1.776 179.354 177.584 -0.010 0.000 1.153 173 A CA 1.572 53.604 52.037 -0.009 0.000 0.692 173 A CB -0.542 18.446 19.000 -0.020 0.000 0.799 173 A HN 1.726 nan 8.150 nan 0.000 0.458 174 G N -2.714 106.079 108.800 -0.011 0.000 2.227 174 G HA2 0.235 4.207 3.960 0.020 0.000 0.168 174 G HA3 0.235 4.207 3.960 0.020 0.000 0.168 174 G C 0.355 175.247 174.900 -0.014 0.000 1.006 174 G CA 0.006 45.099 45.100 -0.011 0.000 0.684 174 G HN 1.426 nan 8.290 nan 0.000 0.489 175 A N 0.169 122.979 122.820 -0.017 0.000 2.540 175 A HA 0.532 4.863 4.320 0.020 0.000 0.239 175 A C 1.124 178.702 177.584 -0.010 0.000 1.061 175 A CA 1.336 53.363 52.037 -0.017 0.000 0.758 175 A CB 0.250 19.238 19.000 -0.020 0.000 0.991 175 A HN 0.493 nan 8.150 nan 0.000 0.502 176 Q N 0.821 120.615 119.800 -0.010 0.000 2.384 176 Q HA 0.365 4.717 4.340 0.020 0.000 0.207 176 Q C -0.405 175.597 176.000 0.003 0.000 0.904 176 Q CA 0.468 56.266 55.803 -0.008 0.000 0.933 176 Q CB 0.274 29.002 28.738 -0.017 0.000 1.077 176 Q HN 0.747 nan 8.270 nan 0.000 0.522 177 L N 0.306 121.534 121.223 0.009 0.000 2.415 177 L HA 0.537 4.889 4.340 0.020 0.000 0.256 177 L C -1.642 175.239 176.870 0.018 0.000 1.010 177 L CA -1.121 53.736 54.840 0.028 0.000 0.826 177 L CB 2.288 44.368 42.059 0.034 0.000 1.405 177 L HN -0.067 nan 8.230 nan 0.000 0.410 178 L N 1.454 122.691 121.223 0.022 0.000 2.438 178 L HA 0.622 4.974 4.340 0.020 0.000 0.270 178 L C -1.185 175.675 176.870 -0.017 0.000 0.972 178 L CA -0.313 54.531 54.840 0.007 0.000 0.831 178 L CB 2.111 44.178 42.059 0.013 0.000 1.273 178 L HN 0.224 nan 8.230 nan 0.000 0.405 179 V N 5.921 125.799 119.914 -0.060 0.000 2.465 179 V HA 0.417 4.549 4.120 0.020 0.000 0.279 179 V C -0.067 175.972 176.094 -0.093 0.000 1.045 179 V CA -0.410 61.800 62.300 -0.151 0.000 0.938 179 V CB 1.446 33.043 31.823 -0.376 0.000 0.986 179 V HN 0.621 nan 8.190 nan 0.000 0.467 180 L N 4.735 125.913 121.223 -0.076 0.000 2.325 180 L HA 0.580 4.932 4.340 0.020 0.000 0.281 180 L C -0.265 176.579 176.870 -0.044 0.000 1.004 180 L CA -0.271 54.558 54.840 -0.019 0.000 0.823 180 L CB 1.759 43.804 42.059 -0.024 0.000 1.236 180 L HN 0.759 nan 8.230 nan 0.000 0.415 181 E N 3.698 123.907 120.200 0.015 0.000 2.191 181 E HA 0.264 4.625 4.350 0.020 0.000 0.263 181 E C -0.619 175.962 176.600 -0.032 0.000 0.881 181 E CA -0.491 55.895 56.400 -0.024 0.000 0.757 181 E CB 1.295 31.063 29.700 0.112 0.000 1.147 181 E HN 0.789 nan 8.360 nan 0.000 0.414 182 C N 3.532 122.796 119.300 -0.059 0.000 3.442 182 C HA -0.113 4.359 4.460 0.020 0.000 0.288 182 C C 0.278 175.244 174.990 -0.039 0.000 1.238 182 C CA 0.585 59.610 59.018 0.011 0.000 2.320 182 C CB -3.336 24.363 27.740 -0.067 0.000 1.459 182 C HN 0.517 nan 8.230 nan 0.000 0.544 183 V N -2.308 117.621 119.914 0.025 0.000 3.074 183 V HA 0.935 5.067 4.120 0.020 0.000 0.314 183 V C -2.574 173.545 176.094 0.042 0.000 1.117 183 V CA -2.665 59.632 62.300 -0.005 0.000 1.014 183 V CB 1.795 33.610 31.823 -0.013 0.000 1.057 183 V HN 0.051 nan 8.190 nan 0.000 0.438 184 P HA 0.168 nan 4.420 nan 0.000 0.266 184 P C 1.118 178.408 177.300 -0.016 0.000 1.195 184 P CA 0.124 63.235 63.100 0.019 0.000 0.768 184 P CB 0.755 32.483 31.700 0.046 0.000 0.838 185 V N 2.682 122.538 119.914 -0.097 0.000 2.324 185 V HA -0.285 3.847 4.120 0.020 0.000 0.250 185 V C 2.005 178.100 176.094 0.002 0.000 1.060 185 V CA 2.018 64.274 62.300 -0.074 0.000 1.042 185 V CB -1.148 30.612 31.823 -0.106 0.000 0.650 185 V HN 0.537 nan 8.190 nan 0.000 0.450 186 E N 0.069 120.301 120.200 0.052 0.000 2.070 186 E HA -0.238 4.124 4.350 0.020 0.000 0.197 186 E C 1.937 178.554 176.600 0.029 0.000 1.004 186 E CA 1.363 57.798 56.400 0.058 0.000 0.805 186 E CB -0.570 29.180 29.700 0.082 0.000 0.744 186 E HN 0.482 nan 8.360 nan 0.000 0.451 187 L N 0.238 121.475 121.223 0.023 0.000 2.056 187 L HA -0.010 4.342 4.340 0.020 0.000 0.207 187 L C 2.041 178.913 176.870 0.005 0.000 1.078 187 L CA 1.939 56.788 54.840 0.014 0.000 0.749 187 L CB -0.847 41.218 42.059 0.011 0.000 0.901 187 L HN 0.119 nan 8.230 nan 0.000 0.433 188 A N -0.678 122.139 122.820 -0.004 0.000 1.940 188 A HA -0.290 4.041 4.320 0.020 0.000 0.219 188 A C 2.460 180.036 177.584 -0.014 0.000 1.176 188 A CA 2.116 54.144 52.037 -0.015 0.000 0.631 188 A CB -0.604 18.377 19.000 -0.032 0.000 0.814 188 A HN 0.511 nan 8.150 nan 0.000 0.446 189 K N -0.688 119.708 120.400 -0.007 0.000 2.031 189 K HA -0.094 4.238 4.320 0.020 0.000 0.205 189 K C 2.339 178.939 176.600 -0.000 0.000 1.049 189 K CA 1.112 57.396 56.287 -0.005 0.000 0.939 189 K CB -0.153 32.348 32.500 0.003 0.000 0.717 189 K HN 0.431 nan 8.250 nan 0.000 0.438 190 R N 0.460 120.963 120.500 0.005 0.000 2.083 190 R HA -0.116 4.235 4.340 0.020 0.000 0.237 190 R C 2.351 178.655 176.300 0.006 0.000 1.137 190 R CA 1.873 57.978 56.100 0.007 0.000 0.951 190 R CB -0.359 29.947 30.300 0.010 0.000 0.851 190 R HN 0.251 nan 8.270 nan 0.000 0.434 191 I N -0.071 120.502 120.570 0.005 0.000 2.179 191 I HA -0.262 3.920 4.170 0.020 0.000 0.242 191 I C 2.110 178.229 176.117 0.003 0.000 1.088 191 I CA 1.402 62.706 61.300 0.006 0.000 1.357 191 I CB -0.479 37.524 38.000 0.005 0.000 1.051 191 I HN 0.221 nan 8.210 nan 0.000 0.409 192 T N 0.241 114.793 114.554 -0.003 0.000 2.720 192 T HA -0.212 4.149 4.350 0.020 0.000 0.268 192 T C 1.748 176.449 174.700 0.002 0.000 1.037 192 T CA 1.531 63.628 62.100 -0.005 0.000 1.144 192 T CB -0.273 68.584 68.868 -0.018 0.000 0.864 192 T HN 0.414 nan 8.240 nan 0.000 0.444 193 E N 0.749 120.950 120.200 0.002 0.000 2.107 193 E HA 0.023 4.385 4.350 0.020 0.000 0.191 193 E C 2.480 179.085 176.600 0.008 0.000 0.982 193 E CA 0.830 57.233 56.400 0.006 0.000 0.809 193 E CB -0.151 29.552 29.700 0.005 0.000 0.756 193 E HN 0.467 nan 8.360 nan 0.000 0.459 194 A N 0.589 123.414 122.820 0.008 0.000 2.014 194 A HA -0.029 4.303 4.320 0.020 0.000 0.218 194 A C 0.871 178.461 177.584 0.011 0.000 1.163 194 A CA 0.567 52.609 52.037 0.010 0.000 0.652 194 A CB 0.020 19.026 19.000 0.010 0.000 0.808 194 A HN 0.028 nan 8.150 nan 0.000 0.449 195 L N -1.590 119.640 121.223 0.011 0.000 2.325 195 L HA 0.561 4.913 4.340 0.020 0.000 0.279 195 L C 1.376 178.256 176.870 0.016 0.000 1.054 195 L CA 0.497 55.345 54.840 0.013 0.000 0.804 195 L CB 1.380 43.448 42.059 0.014 0.000 1.200 195 L HN 0.159 nan 8.230 nan 0.000 0.436 196 A N 3.872 126.702 122.820 0.015 0.000 2.021 196 A HA 0.146 4.478 4.320 0.020 0.000 0.216 196 A C 0.926 178.524 177.584 0.024 0.000 1.163 196 A CA 0.318 52.365 52.037 0.018 0.000 0.676 196 A CB -0.663 18.345 19.000 0.012 0.000 0.818 196 A HN 0.674 nan 8.150 nan 0.000 0.453 197 I N -2.160 118.424 120.570 0.023 0.000 2.882 197 I HA 0.386 4.568 4.170 0.020 0.000 0.286 197 I C -2.806 173.342 176.117 0.052 0.000 1.139 197 I CA -2.286 59.032 61.300 0.030 0.000 1.379 197 I CB 0.282 38.295 38.000 0.021 0.000 1.410 197 I HN -0.126 nan 8.210 nan 0.000 0.594 198 P HA 0.161 nan 4.420 nan 0.000 0.271 198 P C -0.864 176.494 177.300 0.097 0.000 1.216 198 P CA -0.139 63.046 63.100 0.141 0.000 0.771 198 P CB 0.987 32.852 31.700 0.276 0.000 0.864 199 V N 5.540 125.485 119.914 0.051 0.000 2.384 199 V HA 0.340 4.472 4.120 0.020 0.000 0.287 199 V C 0.354 176.417 176.094 -0.053 0.000 1.020 199 V CA -0.408 61.893 62.300 0.002 0.000 0.850 199 V CB 1.071 32.886 31.823 -0.014 0.000 0.987 199 V HN 0.406 nan 8.190 nan 0.000 0.436 200 I N 4.262 124.802 120.570 -0.049 0.000 2.321 200 I HA 0.542 4.724 4.170 0.020 0.000 0.291 200 I C 0.945 176.998 176.117 -0.107 0.000 0.998 200 I CA -0.017 61.223 61.300 -0.100 0.000 1.227 200 I CB 1.515 39.499 38.000 -0.025 0.000 1.368 200 I HN 0.710 nan 8.210 nan 0.000 0.466 201 G N 6.776 115.500 108.800 -0.127 0.000 2.400 201 G HA2 0.669 4.640 3.960 0.020 0.000 0.301 201 G HA3 0.669 4.640 3.960 0.020 0.000 0.301 201 G C -0.960 173.866 174.900 -0.123 0.000 1.154 201 G CA -0.416 44.612 45.100 -0.120 0.000 0.852 201 G HN 0.620 nan 8.290 nan 0.000 0.511 202 I N 0.940 121.410 120.570 -0.167 0.000 2.534 202 I HA 0.499 4.681 4.170 0.020 0.000 0.286 202 I C 0.717 176.590 176.117 -0.407 0.000 1.094 202 I CA 0.117 61.261 61.300 -0.259 0.000 1.055 202 I CB 1.241 39.077 38.000 -0.273 0.000 1.225 202 I HN 1.075 nan 8.210 nan 0.000 0.435 203 G N 4.812 113.395 108.800 -0.361 0.000 2.160 203 G HA2 -0.265 3.707 3.960 0.020 0.000 0.251 203 G HA3 -0.265 3.707 3.960 0.020 0.000 0.251 203 G C 0.487 175.385 174.900 -0.003 0.000 1.008 203 G CA 0.457 45.468 45.100 -0.150 0.000 0.724 203 G HN 1.200 nan 8.290 nan 0.000 0.514 204 A N -0.695 122.073 122.820 -0.085 0.000 2.508 204 A HA 0.733 5.065 4.320 0.020 0.000 0.257 204 A C 1.904 179.429 177.584 -0.099 0.000 1.226 204 A CA 1.364 53.361 52.037 -0.066 0.000 0.947 204 A CB 0.031 18.986 19.000 -0.075 0.000 1.079 204 A HN 2.563 nan 8.150 nan 0.000 0.531 205 G N 0.984 109.700 108.800 -0.139 0.000 2.782 205 G HA2 -0.204 3.768 3.960 0.020 0.000 0.228 205 G HA3 -0.204 3.768 3.960 0.020 0.000 0.228 205 G C 0.034 174.842 174.900 -0.154 0.000 1.372 205 G CA 0.009 45.018 45.100 -0.152 0.000 0.862 205 G HN 1.075 nan 8.290 nan 0.000 0.547 206 N N -0.389 118.231 118.700 -0.135 0.000 2.313 206 N HA 0.131 4.883 4.740 0.020 0.000 0.207 206 N C 1.785 177.237 175.510 -0.097 0.000 1.141 206 N CA 1.433 54.406 53.050 -0.128 0.000 0.830 206 N CB 0.204 38.627 38.487 -0.107 0.000 1.008 206 N HN 1.492 nan 8.380 nan 0.000 0.481 207 V N -3.163 116.701 119.914 -0.084 0.000 3.506 207 V HA 0.140 4.272 4.120 0.020 0.000 0.263 207 V C 0.908 176.960 176.094 -0.072 0.000 1.203 207 V CA 0.545 62.808 62.300 -0.062 0.000 1.133 207 V CB -1.345 30.454 31.823 -0.040 0.000 0.802 207 V HN 0.320 nan 8.190 nan 0.000 0.459 208 T N -1.832 112.663 114.554 -0.099 0.000 2.788 208 T HA 0.211 4.573 4.350 0.020 0.000 0.287 208 T C 0.641 175.247 174.700 -0.158 0.000 1.007 208 T CA 0.236 62.267 62.100 -0.114 0.000 1.005 208 T CB 0.954 69.745 68.868 -0.129 0.000 1.012 208 T HN 0.317 nan 8.240 nan 0.000 0.530 209 D N 0.467 120.763 120.400 -0.174 0.000 2.234 209 D HA 0.167 4.819 4.640 0.020 0.000 0.205 209 D C 1.083 176.996 176.300 -0.646 0.000 0.962 209 D CA 0.969 54.836 54.000 -0.222 0.000 0.855 209 D CB -0.064 40.711 40.800 -0.042 0.000 0.951 209 D HN 0.786 nan 8.370 nan 0.000 0.500 210 G N -0.684 107.653 108.800 -0.773 0.000 2.788 210 G HA2 0.481 4.453 3.960 0.020 0.000 0.293 210 G HA3 0.481 4.453 3.960 0.020 0.000 0.293 210 G C -1.410 173.213 174.900 -0.461 0.000 1.392 210 G CA -0.478 43.970 45.100 -1.087 0.000 0.810 210 G HN -0.231 nan 8.290 nan 0.000 0.508 211 Q N -0.719 118.898 119.800 -0.306 0.000 2.423 211 Q HA 0.611 4.963 4.340 0.020 0.000 0.278 211 Q C -1.349 174.682 176.000 0.052 0.000 1.097 211 Q CA -0.629 55.135 55.803 -0.066 0.000 0.809 211 Q CB 3.144 31.922 28.738 0.067 0.000 1.391 211 Q HN 0.604 nan 8.270 nan 0.000 0.428 212 I N 1.380 121.996 120.570 0.076 0.000 2.730 212 I HA 0.560 4.742 4.170 0.020 0.000 0.298 212 I C -1.617 174.547 176.117 0.078 0.000 1.089 212 I CA -0.780 60.571 61.300 0.086 0.000 1.041 212 I CB 1.685 39.692 38.000 0.011 0.000 1.235 212 I HN 0.479 nan 8.210 nan 0.000 0.423 213 L N 6.269 127.491 121.223 -0.001 0.000 2.415 213 L HA 0.506 4.858 4.340 0.020 0.000 0.256 213 L C -0.948 175.868 176.870 -0.090 0.000 1.010 213 L CA -1.146 53.662 54.840 -0.053 0.000 0.826 213 L CB 2.296 44.222 42.059 -0.222 0.000 1.405 213 L HN 0.201 nan 8.230 nan 0.000 0.410 214 V N 2.433 122.341 119.914 -0.010 0.000 2.521 214 V HA -0.037 4.095 4.120 0.020 0.000 0.286 214 V C 1.225 177.240 176.094 -0.132 0.000 1.034 214 V CA -0.028 62.284 62.300 0.021 0.000 1.045 214 V CB 1.170 33.067 31.823 0.123 0.000 0.974 214 V HN 0.900 nan 8.190 nan 0.000 0.480 215 M N 2.642 122.138 119.600 -0.173 0.000 2.279 215 M HA -0.115 4.376 4.480 0.020 0.000 0.264 215 M C 1.520 177.488 176.300 -0.554 0.000 1.062 215 M CA 1.912 56.930 55.300 -0.469 0.000 1.099 215 M CB -0.745 31.710 32.600 -0.242 0.000 1.394 215 M HN 0.661 nan 8.290 nan 0.000 0.426 216 H N 1.107 120.059 119.070 -0.197 0.000 2.457 216 H HA -0.036 4.529 4.556 0.016 0.000 0.294 216 H C 1.513 176.748 175.328 -0.155 0.000 1.064 216 H CA 1.767 57.734 56.048 -0.135 0.000 1.330 216 H CB -0.275 29.454 29.762 -0.055 0.000 1.395 216 H HN 0.492 nan 8.280 nan 0.000 0.541 217 D N 0.244 120.591 120.400 -0.087 0.000 2.103 217 D HA -0.044 4.608 4.640 0.020 0.000 0.199 217 D C 2.309 178.469 176.300 -0.232 0.000 0.978 217 D CA 1.151 55.075 54.000 -0.126 0.000 0.829 217 D CB -0.458 40.278 40.800 -0.106 0.000 0.981 217 D HN 0.384 nan 8.370 nan 0.000 0.464 218 A N 0.444 123.000 122.820 -0.441 0.000 2.024 218 A HA -0.161 4.171 4.320 0.020 0.000 0.220 218 A C 1.063 178.334 177.584 -0.521 0.000 1.164 218 A CA 1.101 52.778 52.037 -0.600 0.000 0.643 218 A CB -0.614 17.770 19.000 -1.027 0.000 0.806 218 A HN 0.196 nan 8.150 nan 0.000 0.451 219 F N -0.748 119.204 119.950 0.004 0.000 2.772 219 F HA 0.466 5.004 4.527 0.018 0.000 0.302 219 F C 1.466 177.288 175.800 0.036 0.000 1.136 219 F CA -1.040 56.985 58.000 0.042 0.000 1.322 219 F CB -0.665 38.379 39.000 0.074 0.000 0.967 219 F HN 0.211 nan 8.300 nan 0.000 0.513 220 G N 1.131 109.991 108.800 0.101 0.000 2.366 220 G HA2 -0.317 3.655 3.960 0.020 0.000 0.299 220 G HA3 -0.317 3.655 3.960 0.020 0.000 0.299 220 G C 0.934 175.900 174.900 0.111 0.000 1.020 220 G CA 0.886 46.034 45.100 0.080 0.000 1.026 220 G HN 0.520 nan 8.290 nan 0.000 0.512 221 I N -0.434 120.210 120.570 0.123 0.000 2.628 221 I HA 0.034 4.216 4.170 0.020 0.000 0.255 221 I C 1.788 177.970 176.117 0.108 0.000 1.119 221 I CA 0.798 62.186 61.300 0.147 0.000 1.448 221 I CB -0.131 37.996 38.000 0.210 0.000 1.133 221 I HN 0.198 nan 8.210 nan 0.000 0.438 222 T N 1.769 116.375 114.554 0.087 0.000 2.916 222 T HA 0.282 4.644 4.350 0.020 0.000 0.303 222 T C 0.429 175.142 174.700 0.022 0.000 1.025 222 T CA -0.015 62.109 62.100 0.039 0.000 1.142 222 T CB 0.880 69.758 68.868 0.016 0.000 0.947 222 T HN 0.381 nan 8.240 nan 0.000 0.544 223 G N 0.730 109.534 108.800 0.006 0.000 2.543 223 G HA2 0.614 4.586 3.960 0.020 0.000 0.290 223 G HA3 0.614 4.586 3.960 0.020 0.000 0.290 223 G C 0.523 175.415 174.900 -0.014 0.000 1.310 223 G CA -0.034 45.066 45.100 -0.000 0.000 1.025 223 G HN 1.135 nan 8.290 nan 0.000 0.502 224 G N -1.192 107.588 108.800 -0.034 0.000 2.645 224 G HA2 -0.146 3.825 3.960 0.020 0.000 0.239 224 G HA3 -0.146 3.825 3.960 0.020 0.000 0.239 224 G C -0.460 174.439 174.900 -0.002 0.000 1.331 224 G CA -0.138 44.917 45.100 -0.075 0.000 0.890 224 G HN 0.933 nan 8.290 nan 0.000 0.572 225 H N 0.489 119.541 119.070 -0.031 0.000 2.562 225 H HA 0.532 5.100 4.556 0.020 0.000 0.314 225 H C 1.314 176.602 175.328 -0.067 0.000 1.079 225 H CA -0.045 55.978 56.048 -0.042 0.000 1.349 225 H CB 0.371 30.114 29.762 -0.032 0.000 1.432 225 H HN 0.721 nan 8.280 nan 0.000 0.479 226 I N 1.558 122.147 120.570 0.031 0.000 2.945 226 I HA 0.341 4.522 4.170 0.020 0.000 0.292 226 I C -1.904 174.113 176.117 -0.167 0.000 1.093 226 I CA -2.152 59.100 61.300 -0.080 0.000 1.336 226 I CB -0.199 37.737 38.000 -0.107 0.000 1.435 226 I HN 0.270 nan 8.210 nan 0.000 0.593 227 P HA -0.033 nan 4.420 nan 0.000 0.265 227 P C 0.318 177.322 177.300 -0.492 0.000 1.187 227 P CA -0.071 62.682 63.100 -0.578 0.000 0.766 227 P CB 0.515 31.383 31.700 -1.386 0.000 0.820 228 K N 2.367 122.611 120.400 -0.260 0.000 2.113 228 K HA -0.197 4.135 4.320 0.020 0.000 0.208 228 K C 1.520 178.070 176.600 -0.082 0.000 1.047 228 K CA 1.679 57.895 56.287 -0.119 0.000 0.928 228 K CB -0.409 32.088 32.500 -0.004 0.000 0.716 228 K HN 0.543 nan 8.250 nan 0.000 0.446 229 F N -0.598 119.368 119.950 0.027 0.000 2.661 229 F HA 0.334 4.873 4.527 0.019 0.000 0.298 229 F C 0.540 176.384 175.800 0.073 0.000 1.137 229 F CA -0.483 57.521 58.000 0.008 0.000 1.454 229 F CB -0.513 38.485 39.000 -0.003 0.000 1.103 229 F HN -0.119 nan 8.300 nan 0.000 0.577 230 A N 1.173 123.936 122.820 -0.094 0.000 2.282 230 A HA 0.654 4.986 4.320 0.020 0.000 0.319 230 A C -0.386 177.135 177.584 -0.105 0.000 1.121 230 A CA -0.764 51.252 52.037 -0.035 0.000 0.836 230 A CB 0.825 19.706 19.000 -0.197 0.000 1.146 230 A HN 0.376 nan 8.150 nan 0.000 0.494 231 K N 0.774 121.013 120.400 -0.267 0.000 2.468 231 K HA 0.303 4.634 4.320 0.020 0.000 0.252 231 K C -1.203 175.096 176.600 -0.502 0.000 0.932 231 K CA -0.642 55.370 56.287 -0.458 0.000 0.794 231 K CB 1.242 33.200 32.500 -0.902 0.000 1.241 231 K HN 0.659 nan 8.250 nan 0.000 0.428 232 N N 4.447 122.934 118.700 -0.354 0.000 2.439 232 N HA 0.124 4.876 4.740 0.020 0.000 0.243 232 N C -0.316 175.048 175.510 -0.243 0.000 1.088 232 N CA -0.252 52.676 53.050 -0.203 0.000 0.940 232 N CB 0.003 38.437 38.487 -0.087 0.000 1.180 232 N HN 0.562 nan 8.380 nan 0.000 0.505 233 F N 2.076 121.993 119.950 -0.056 0.000 2.456 233 F HA 0.013 4.551 4.527 0.019 0.000 0.298 233 F C 1.745 177.608 175.800 0.106 0.000 1.104 233 F CA 0.035 58.048 58.000 0.021 0.000 1.435 233 F CB 0.036 39.054 39.000 0.030 0.000 1.078 233 F HN 0.428 nan 8.300 nan 0.000 0.546 234 L N 0.226 121.643 121.223 0.323 0.000 2.027 234 L HA 0.056 4.408 4.340 0.020 0.000 0.206 234 L C 1.979 178.922 176.870 0.122 0.000 1.074 234 L CA 1.509 56.484 54.840 0.224 0.000 0.745 234 L CB -1.085 41.124 42.059 0.250 0.000 0.898 234 L HN 0.179 nan 8.230 nan 0.000 0.433 235 A N -0.809 122.062 122.820 0.084 0.000 5.318 235 A HA -0.354 3.978 4.320 0.020 0.000 0.329 235 A C 1.114 178.725 177.584 0.046 0.000 1.789 235 A CA 1.770 53.832 52.037 0.041 0.000 0.711 235 A CB -1.690 17.322 19.000 0.020 0.000 1.398 235 A HN 0.492 nan 8.150 nan 0.000 0.392 236 E N 0.451 120.673 120.200 0.037 0.000 2.685 236 E HA 0.218 4.580 4.350 0.020 0.000 0.208 236 E C 1.290 177.910 176.600 0.033 0.000 0.996 236 E CA 0.791 57.211 56.400 0.033 0.000 1.054 236 E CB -0.137 29.578 29.700 0.024 0.000 1.075 236 E HN 0.885 nan 8.360 nan 0.000 0.460 237 T N -3.122 111.457 114.554 0.042 0.000 3.043 237 T HA 0.114 4.476 4.350 0.020 0.000 0.263 237 T C 1.626 176.342 174.700 0.028 0.000 1.094 237 T CA 0.696 62.819 62.100 0.038 0.000 1.127 237 T CB 0.089 68.989 68.868 0.052 0.000 0.905 237 T HN 0.228 nan 8.240 nan 0.000 0.490 238 G N 1.253 110.070 108.800 0.027 0.000 2.168 238 G HA2 -0.215 3.757 3.960 0.020 0.000 0.257 238 G HA3 -0.215 3.757 3.960 0.020 0.000 0.257 238 G C -0.236 174.663 174.900 -0.001 0.000 0.997 238 G CA 0.294 45.403 45.100 0.015 0.000 0.708 238 G HN 0.775 nan 8.290 nan 0.000 0.520 239 D N -0.804 119.594 120.400 -0.004 0.000 2.375 239 D HA 0.369 5.021 4.640 0.020 0.000 0.241 239 D C 1.395 177.662 176.300 -0.054 0.000 1.361 239 D CA -0.671 53.313 54.000 -0.028 0.000 0.995 239 D CB 0.434 41.226 40.800 -0.013 0.000 1.312 239 D HN 0.030 nan 8.370 nan 0.000 0.576 240 I N 2.391 122.886 120.570 -0.125 0.000 2.286 240 I HA -0.207 3.975 4.170 0.020 0.000 0.248 240 I C 2.398 178.386 176.117 -0.215 0.000 1.115 240 I CA 0.721 61.851 61.300 -0.283 0.000 1.392 240 I CB 0.093 37.854 38.000 -0.398 0.000 1.065 240 I HN 0.235 nan 8.210 nan 0.000 0.418 241 R N 0.768 121.195 120.500 -0.122 0.000 2.073 241 R HA -0.142 4.209 4.340 0.020 0.000 0.234 241 R C 2.499 178.793 176.300 -0.010 0.000 1.134 241 R CA 1.538 57.607 56.100 -0.051 0.000 0.952 241 R CB -0.546 29.725 30.300 -0.048 0.000 0.850 241 R HN 0.366 nan 8.270 nan 0.000 0.433 242 A N 1.223 124.038 122.820 -0.008 0.000 1.940 242 A HA -0.170 4.162 4.320 0.020 0.000 0.219 242 A C 2.363 179.981 177.584 0.057 0.000 1.176 242 A CA 1.825 53.875 52.037 0.022 0.000 0.631 242 A CB -0.693 18.322 19.000 0.024 0.000 0.814 242 A HN 0.427 nan 8.150 nan 0.000 0.446 243 A N -0.642 122.221 122.820 0.073 0.000 1.902 243 A HA 0.017 4.349 4.320 0.020 0.000 0.217 243 A C 2.234 179.918 177.584 0.167 0.000 1.181 243 A CA 1.711 53.857 52.037 0.182 0.000 0.623 243 A CB -0.956 18.186 19.000 0.236 0.000 0.818 243 A HN 0.388 nan 8.150 nan 0.000 0.443 244 V N 0.238 120.238 119.914 0.144 0.000 2.287 244 V HA -0.310 3.822 4.120 0.020 0.000 0.248 244 V C 2.654 178.765 176.094 0.029 0.000 1.053 244 V CA 2.377 64.763 62.300 0.145 0.000 1.027 244 V CB -0.829 31.112 31.823 0.197 0.000 0.646 244 V HN 0.538 nan 8.190 nan 0.000 0.447 245 R N -0.526 119.986 120.500 0.020 0.000 2.120 245 R HA -0.214 4.138 4.340 0.020 0.000 0.234 245 R C 2.386 178.665 176.300 -0.035 0.000 1.123 245 R CA 1.668 57.760 56.100 -0.013 0.000 0.975 245 R CB -0.298 30.004 30.300 0.003 0.000 0.866 245 R HN 0.629 nan 8.270 nan 0.000 0.446 246 Q N -0.067 119.731 119.800 -0.004 0.000 2.083 246 Q HA -0.203 4.149 4.340 0.020 0.000 0.198 246 Q C 1.903 177.841 176.000 -0.104 0.000 0.969 246 Q CA 1.294 57.117 55.803 0.034 0.000 0.838 246 Q CB -0.146 28.704 28.738 0.187 0.000 0.900 246 Q HN 0.318 nan 8.270 nan 0.000 0.436 247 Y N 0.978 120.887 120.300 -0.652 0.000 2.128 247 Y HA -0.261 4.301 4.550 0.020 0.000 0.284 247 Y C 1.920 177.559 175.900 -0.434 0.000 1.154 247 Y CA 2.083 59.513 58.100 -1.117 0.000 1.149 247 Y CB -0.406 37.214 38.460 -1.400 0.000 0.976 247 Y HN 0.130 nan 8.280 nan 0.000 0.505 248 M N -0.219 119.095 119.600 -0.478 0.000 2.117 248 M HA -0.204 4.288 4.480 0.020 0.000 0.262 248 M C 2.469 178.613 176.300 -0.261 0.000 1.065 248 M CA 1.940 56.988 55.300 -0.420 0.000 1.114 248 M CB -0.536 31.925 32.600 -0.231 0.000 1.361 248 M HN 0.404 nan 8.290 nan 0.000 0.408 249 A N 0.025 122.752 122.820 -0.155 0.000 1.898 249 A HA -0.146 4.185 4.320 0.020 0.000 0.216 249 A C 1.938 179.495 177.584 -0.044 0.000 1.181 249 A CA 1.548 53.538 52.037 -0.077 0.000 0.620 249 A CB -0.593 18.391 19.000 -0.028 0.000 0.819 249 A HN 0.524 nan 8.150 nan 0.000 0.442 250 E N -0.386 119.811 120.200 -0.005 0.000 2.208 250 E HA -0.059 4.303 4.350 0.020 0.000 0.193 250 E C 1.915 178.567 176.600 0.086 0.000 0.988 250 E CA 0.884 57.347 56.400 0.104 0.000 0.828 250 E CB -0.129 29.741 29.700 0.283 0.000 0.763 250 E HN 0.404 nan 8.360 nan 0.000 0.478 251 V N 1.422 121.318 119.914 -0.030 0.000 2.307 251 V HA -0.255 3.877 4.120 0.020 0.000 0.245 251 V C 2.328 178.362 176.094 -0.099 0.000 1.045 251 V CA 1.975 64.233 62.300 -0.070 0.000 1.024 251 V CB -0.352 31.315 31.823 -0.259 0.000 0.651 251 V HN 0.259 nan 8.190 nan 0.000 0.449 252 E N 0.595 120.721 120.200 -0.122 0.000 2.110 252 E HA -0.204 4.158 4.350 0.020 0.000 0.193 252 E C 2.233 178.794 176.600 -0.066 0.000 0.988 252 E CA 1.523 57.858 56.400 -0.108 0.000 0.804 252 E CB -0.090 29.537 29.700 -0.122 0.000 0.745 252 E HN 0.740 nan 8.360 nan 0.000 0.458 253 S N -1.403 114.276 115.700 -0.036 0.000 2.489 253 S HA 0.104 4.586 4.470 0.020 0.000 0.228 253 S C 1.650 176.246 174.600 -0.006 0.000 0.995 253 S CA 0.652 58.844 58.200 -0.014 0.000 0.934 253 S CB 0.402 63.606 63.200 0.007 0.000 0.771 253 S HN 0.497 nan 8.310 nan 0.000 0.522 254 G N 0.245 109.042 108.800 -0.005 0.000 2.175 254 G HA2 -0.285 3.687 3.960 0.020 0.000 0.244 254 G HA3 -0.285 3.687 3.960 0.020 0.000 0.244 254 G C 0.721 175.638 174.900 0.028 0.000 0.982 254 G CA 0.212 45.309 45.100 -0.005 0.000 0.641 254 G HN 0.580 nan 8.290 nan 0.000 0.527 255 V N -0.731 119.225 119.914 0.069 0.000 2.626 255 V HA 0.136 4.268 4.120 0.020 0.000 0.252 255 V C 1.033 177.240 176.094 0.189 0.000 1.067 255 V CA 2.038 64.406 62.300 0.113 0.000 1.081 255 V CB -0.282 31.615 31.823 0.122 0.000 0.686 255 V HN 0.581 nan 8.190 nan 0.000 0.468 256 Y N 0.949 121.303 120.300 0.089 0.000 2.425 256 Y HA 0.578 5.140 4.550 0.021 0.000 0.344 256 Y C -2.787 173.153 175.900 0.066 0.000 0.969 256 Y CA -3.428 54.743 58.100 0.118 0.000 1.052 256 Y CB 2.113 40.721 38.460 0.245 0.000 1.215 256 Y HN -0.037 nan 8.280 nan 0.000 0.451 257 P HA 0.256 nan 4.420 nan 0.000 0.272 257 P C -0.205 176.988 177.300 -0.177 0.000 1.223 257 P CA 0.049 62.609 63.100 -0.901 0.000 0.784 257 P CB 1.014 32.286 31.700 -0.712 0.000 0.923 258 G N 0.741 109.628 108.800 0.144 0.000 2.537 258 G HA2 0.150 4.122 3.960 0.020 0.000 0.297 258 G HA3 0.150 4.122 3.960 0.020 0.000 0.297 258 G C 0.781 175.672 174.900 -0.016 0.000 1.310 258 G CA -0.166 44.985 45.100 0.085 0.000 1.027 258 G HN 0.376 nan 8.290 nan 0.000 0.505 259 E N 0.057 120.232 120.200 -0.042 0.000 2.077 259 E HA -0.179 4.183 4.350 0.020 0.000 0.193 259 E C 2.479 179.007 176.600 -0.120 0.000 0.989 259 E CA 1.773 58.147 56.400 -0.043 0.000 0.800 259 E CB -0.121 29.573 29.700 -0.009 0.000 0.746 259 E HN 0.637 nan 8.360 nan 0.000 0.452 260 E N -0.346 119.726 120.200 -0.213 0.000 2.267 260 E HA -0.238 4.124 4.350 0.020 0.000 0.197 260 E C 0.813 177.157 176.600 -0.426 0.000 0.998 260 E CA 1.522 57.724 56.400 -0.330 0.000 0.830 260 E CB -0.665 28.780 29.700 -0.424 0.000 0.751 260 E HN 0.580 nan 8.360 nan 0.000 0.491 261 H N -0.038 118.932 119.070 -0.166 0.000 2.517 261 H HA 0.324 4.892 4.556 0.020 0.000 0.282 261 H C -0.186 174.919 175.328 -0.371 0.000 1.023 261 H CA -0.108 55.812 56.048 -0.215 0.000 1.169 261 H CB 0.674 30.352 29.762 -0.140 0.000 1.454 261 H HN -0.032 nan 8.280 nan 0.000 0.556 262 S N 0.124 115.614 115.700 -0.350 0.000 2.566 262 S HA 0.483 4.964 4.470 0.020 0.000 0.298 262 S C -0.737 173.509 174.600 -0.590 0.000 1.083 262 S CA -0.793 57.143 58.200 -0.440 0.000 0.978 262 S CB 1.501 64.534 63.200 -0.280 0.000 1.073 262 S HN 0.110 nan 8.310 nan 0.000 0.491 263 F N 1.243 121.054 119.950 -0.231 0.000 2.492 263 F HA 0.553 5.091 4.527 0.019 0.000 0.327 263 F C 0.939 176.492 175.800 -0.412 0.000 1.079 263 F CA -0.776 57.109 58.000 -0.192 0.000 0.967 263 F CB 1.393 40.346 39.000 -0.078 0.000 1.169 263 F HN 0.478 nan 8.300 nan 0.000 0.472 264 H N 0.000 119.198 119.070 0.214 0.000 2.539 264 H HA 0.000 4.568 4.556 0.020 0.000 0.296 264 H CA 0.000 56.113 56.048 0.109 0.000 1.023 264 H CB 0.000 29.801 29.762 0.065 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496