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 2ch5_1_B DATA FIRST_RESID -2 DATA SEQUENCE PQFMAAIYGG VEGGGTRSEV LLVSEDGKIL AEADGLSTNH WLIGTDKCVE DATA SEQUENCE RINEMVNRAK RKAGVDPLVP LRSLGLSLSG GDQEDAGRIL IEELRDRFPY DATA SEQUENCE LSESYLITTD AAGSIATATP DGGVVLISGT GSNCRLINPD GSESGCGGWG DATA SEQUENCE HMMGDEGSAY WIAHQAVKIV FDSIDNLEAA PHDIGYVKQA MFHYFQVPDR DATA SEQUENCE LGILTHLYRD FDKCRFAGFC RKIAEGAQQG DPLSRYIFRK AGEMLGRHIV DATA SEQUENCE AVLPEIDPVL FQGKIGLPIL CVGSVWKSWE LLKEGFLLAL TQGREIXXXX DATA SEQUENCE XFSSFTLMKL RHSSALGGAS LGARHIGHLL PMDYSANAIA FYSYTFS 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 -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.225 177.300 -0.124 0.000 1.155 -2 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 -2 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 -1 Q N -0.037 119.609 119.800 -0.256 0.000 2.118 -1 Q HA -0.138 4.202 4.340 0.000 0.000 0.211 -1 Q C 1.158 176.816 176.000 -0.569 0.000 0.998 -1 Q CA 1.799 57.307 55.803 -0.492 0.000 0.872 -1 Q CB -0.302 27.960 28.738 -0.794 0.000 0.925 -1 Q HN 0.504 nan 8.270 nan 0.000 0.414 0 F N -1.642 118.288 119.950 -0.033 0.000 2.698 0 F HA 0.117 4.644 4.527 0.000 0.000 0.295 0 F C 2.115 177.892 175.800 -0.039 0.000 1.124 0 F CA 0.351 58.329 58.000 -0.036 0.000 1.426 0 F CB -0.144 38.838 39.000 -0.030 0.000 1.120 0 F HN -0.003 nan 8.300 nan 0.000 0.583 1 M N -0.529 119.104 119.600 0.054 0.000 2.510 1 M HA 0.269 4.749 4.480 0.000 0.000 0.256 1 M C 0.710 177.009 176.300 -0.002 0.000 1.132 1 M CA 0.117 55.446 55.300 0.048 0.000 1.105 1 M CB 0.211 32.838 32.600 0.044 0.000 1.375 1 M HN 0.020 nan 8.290 nan 0.000 0.477 2 A N 0.388 123.185 122.820 -0.038 0.000 2.346 2 A HA 0.849 5.169 4.320 0.000 0.000 0.313 2 A C -0.427 177.088 177.584 -0.115 0.000 1.140 2 A CA -0.860 51.139 52.037 -0.063 0.000 0.826 2 A CB 0.603 19.573 19.000 -0.050 0.000 1.332 2 A HN 0.252 nan 8.150 nan 0.000 0.457 3 A N 0.282 123.005 122.820 -0.161 0.000 2.462 3 A HA 0.547 4.867 4.320 0.000 0.000 0.243 3 A C -0.202 177.140 177.584 -0.404 0.000 1.076 3 A CA 0.150 51.995 52.037 -0.320 0.000 0.773 3 A CB -0.365 18.386 19.000 -0.415 0.000 1.010 3 A HN 0.651 nan 8.150 nan 0.000 0.493 4 I N 1.682 121.962 120.570 -0.483 0.000 2.406 4 I HA 0.317 4.487 4.170 0.000 0.000 0.290 4 I C -1.229 174.560 176.117 -0.547 0.000 0.999 4 I CA -0.329 60.750 61.300 -0.368 0.000 1.124 4 I CB 1.398 39.273 38.000 -0.209 0.000 1.289 4 I HN 0.622 nan 8.210 nan 0.000 0.441 5 Y N 3.567 123.838 120.300 -0.050 0.000 2.352 5 Y HA 0.629 5.179 4.550 0.000 0.000 0.339 5 Y C 0.755 176.635 175.900 -0.033 0.000 0.992 5 Y CA -0.647 57.434 58.100 -0.033 0.000 1.100 5 Y CB 2.093 40.552 38.460 -0.001 0.000 1.192 5 Y HN 0.580 nan 8.280 nan 0.000 0.458 6 G N 0.670 109.522 108.800 0.086 0.000 2.432 6 G HA2 0.623 4.583 3.960 0.000 0.000 0.331 6 G HA3 0.623 4.583 3.960 0.000 0.000 0.331 6 G C -0.780 174.155 174.900 0.058 0.000 1.170 6 G CA -0.926 44.200 45.100 0.044 0.000 0.943 6 G HN 0.842 nan 8.290 nan 0.000 0.483 7 G N -1.206 107.619 108.800 0.042 0.000 2.571 7 G HA2 0.572 4.532 3.960 0.000 0.000 0.304 7 G HA3 0.572 4.532 3.960 0.000 0.000 0.304 7 G C -1.574 173.347 174.900 0.035 0.000 1.314 7 G CA -0.472 44.651 45.100 0.040 0.000 0.975 7 G HN 0.811 nan 8.290 nan 0.000 0.485 8 V N 1.669 121.606 119.914 0.039 0.000 2.483 8 V HA 0.383 4.503 4.120 0.000 0.000 0.297 8 V C -0.408 175.709 176.094 0.038 0.000 1.027 8 V CA -0.883 61.440 62.300 0.037 0.000 0.855 8 V CB 1.685 33.533 31.823 0.042 0.000 0.995 8 V HN 0.798 nan 8.190 nan 0.000 0.424 9 E N 3.841 124.063 120.200 0.037 0.000 2.130 9 E HA 0.339 4.689 4.350 0.000 0.000 0.284 9 E C 0.126 176.750 176.600 0.040 0.000 1.018 9 E CA -0.302 56.122 56.400 0.039 0.000 0.817 9 E CB 1.692 31.416 29.700 0.039 0.000 1.078 9 E HN 0.802 nan 8.360 nan 0.000 0.396 10 G N 3.570 112.396 108.800 0.043 0.000 2.457 10 G HA2 0.445 4.405 3.960 0.000 0.000 0.316 10 G HA3 0.445 4.405 3.960 0.000 0.000 0.316 10 G C 0.370 175.299 174.900 0.049 0.000 1.030 10 G CA -0.039 45.088 45.100 0.045 0.000 1.073 10 G HN 0.543 nan 8.290 nan 0.000 0.430 11 G N 1.676 110.505 108.800 0.048 0.000 2.873 11 G HA2 0.488 4.448 3.960 0.000 0.000 0.170 11 G HA3 0.488 4.448 3.960 0.000 0.000 0.170 11 G C 1.039 175.974 174.900 0.058 0.000 1.608 11 G CA 0.364 45.495 45.100 0.052 0.000 1.084 11 G HN 0.740 nan 8.290 nan 0.000 0.563 12 G N -1.271 107.564 108.800 0.060 0.000 2.651 12 G HA2 0.162 4.122 3.960 0.000 0.000 0.226 12 G HA3 0.162 4.122 3.960 0.000 0.000 0.226 12 G C 1.866 176.800 174.900 0.057 0.000 1.542 12 G CA 1.676 46.815 45.100 0.065 0.000 0.868 12 G HN 0.865 nan 8.290 nan 0.000 0.588 13 T N -0.523 114.063 114.554 0.055 0.000 2.833 13 T HA 0.039 4.389 4.350 0.000 0.000 0.269 13 T C 1.105 175.829 174.700 0.039 0.000 1.054 13 T CA 1.506 63.634 62.100 0.046 0.000 1.135 13 T CB -0.236 68.659 68.868 0.046 0.000 0.869 13 T HN 0.706 nan 8.240 nan 0.000 0.466 14 R N -1.059 119.465 120.500 0.040 0.000 2.762 14 R HA 0.688 5.028 4.340 0.000 0.000 0.271 14 R C -1.670 174.651 176.300 0.036 0.000 1.038 14 R CA -0.959 55.161 56.100 0.034 0.000 0.906 14 R CB 0.982 31.300 30.300 0.030 0.000 1.259 14 R HN 0.035 nan 8.270 nan 0.000 0.457 15 S N -0.812 114.906 115.700 0.031 0.000 2.638 15 S HA 0.493 4.963 4.470 0.000 0.000 0.302 15 S C -1.325 173.292 174.600 0.027 0.000 1.096 15 S CA -0.794 57.425 58.200 0.031 0.000 0.953 15 S CB 1.857 65.075 63.200 0.030 0.000 1.107 15 S HN 0.561 nan 8.310 nan 0.000 0.503 16 E N 0.437 120.654 120.200 0.028 0.000 2.331 16 E HA 0.609 4.959 4.350 0.000 0.000 0.275 16 E C -1.939 174.675 176.600 0.024 0.000 0.895 16 E CA -0.624 55.791 56.400 0.025 0.000 0.753 16 E CB 2.111 31.828 29.700 0.028 0.000 1.216 16 E HN 0.351 nan 8.360 nan 0.000 0.434 17 V N 4.934 124.859 119.914 0.018 0.000 2.555 17 V HA 0.571 4.691 4.120 0.000 0.000 0.302 17 V C -1.568 174.533 176.094 0.012 0.000 1.038 17 V CA -0.533 61.777 62.300 0.016 0.000 0.887 17 V CB 1.393 33.222 31.823 0.010 0.000 0.991 17 V HN 0.567 nan 8.190 nan 0.000 0.434 18 L N 6.636 127.866 121.223 0.011 0.000 2.365 18 L HA 0.630 4.970 4.340 0.000 0.000 0.273 18 L C -0.443 176.429 176.870 0.003 0.000 1.000 18 L CA -0.140 54.702 54.840 0.003 0.000 0.819 18 L CB 1.919 43.977 42.059 -0.001 0.000 1.284 18 L HN 0.559 nan 8.230 nan 0.000 0.418 19 L N 3.746 124.965 121.223 -0.007 0.000 2.317 19 L HA 0.791 5.131 4.340 0.000 0.000 0.281 19 L C -0.841 176.025 176.870 -0.006 0.000 1.024 19 L CA -0.904 53.931 54.840 -0.008 0.000 0.810 19 L CB 1.849 43.891 42.059 -0.029 0.000 1.240 19 L HN 0.227 nan 8.230 nan 0.000 0.427 20 V N 0.745 120.674 119.914 0.025 0.000 2.709 20 V HA 0.350 4.470 4.120 0.000 0.000 0.308 20 V C 0.133 176.274 176.094 0.079 0.000 1.062 20 V CA -0.752 61.568 62.300 0.034 0.000 0.901 20 V CB 2.072 33.919 31.823 0.039 0.000 1.003 20 V HN 0.923 nan 8.190 nan 0.000 0.425 21 S N 2.129 117.855 115.700 0.043 0.000 2.600 21 S HA 0.203 4.673 4.470 0.000 0.000 0.265 21 S C 0.956 175.655 174.600 0.164 0.000 1.325 21 S CA -0.082 58.151 58.200 0.055 0.000 1.002 21 S CB 0.741 63.944 63.200 0.004 0.000 0.921 21 S HN 0.776 nan 8.310 nan 0.000 0.554 22 E N 0.989 121.297 120.200 0.180 0.000 2.169 22 E HA -0.256 4.094 4.350 0.000 0.000 0.202 22 E C 1.100 177.848 176.600 0.247 0.000 1.016 22 E CA 1.837 58.382 56.400 0.241 0.000 0.817 22 E CB -0.235 29.510 29.700 0.075 0.000 0.736 22 E HN 0.909 nan 8.360 nan 0.000 0.462 23 D N -1.632 118.838 120.400 0.117 0.000 2.328 23 D HA 0.033 4.673 4.640 0.000 0.000 0.221 23 D C 1.073 177.384 176.300 0.017 0.000 1.072 23 D CA 0.761 54.801 54.000 0.067 0.000 0.850 23 D CB 0.535 41.356 40.800 0.035 0.000 0.922 23 D HN 0.226 nan 8.370 nan 0.000 0.516 24 G N 0.684 109.495 108.800 0.017 0.000 2.148 24 G HA2 -0.262 3.698 3.960 0.000 0.000 0.203 24 G HA3 -0.262 3.698 3.960 0.000 0.000 0.203 24 G C 0.042 174.905 174.900 -0.061 0.000 0.993 24 G CA 0.030 45.106 45.100 -0.040 0.000 0.661 24 G HN 0.649 nan 8.290 nan 0.000 0.518 25 K N 0.975 121.353 120.400 -0.037 0.000 2.201 25 K HA 0.641 4.961 4.320 0.000 0.000 0.278 25 K C 0.481 177.048 176.600 -0.054 0.000 1.027 25 K CA -0.992 55.264 56.287 -0.052 0.000 0.909 25 K CB 0.491 32.969 32.500 -0.036 0.000 1.062 25 K HN 0.174 nan 8.250 nan 0.000 0.465 26 I N 6.525 127.048 120.570 -0.077 0.000 2.505 26 I HA -0.052 4.118 4.170 0.000 0.000 0.287 26 I C 0.939 177.027 176.117 -0.047 0.000 1.104 26 I CA -0.072 61.187 61.300 -0.068 0.000 1.387 26 I CB 0.573 38.516 38.000 -0.096 0.000 1.404 26 I HN 0.714 nan 8.210 nan 0.000 0.528 27 L N 6.428 127.626 121.223 -0.042 0.000 2.357 27 L HA 0.391 4.731 4.340 0.000 0.000 0.211 27 L C 0.802 177.649 176.870 -0.039 0.000 1.075 27 L CA 0.226 55.038 54.840 -0.047 0.000 0.830 27 L CB -0.025 41.998 42.059 -0.061 0.000 0.996 27 L HN 0.744 nan 8.230 nan 0.000 0.467 28 A N 0.282 123.084 122.820 -0.031 0.000 2.608 28 A HA 0.635 4.955 4.320 0.000 0.000 0.292 28 A C -1.490 176.086 177.584 -0.013 0.000 1.066 28 A CA -0.583 51.441 52.037 -0.022 0.000 0.676 28 A CB 1.390 20.375 19.000 -0.026 0.000 1.277 28 A HN 0.098 nan 8.150 nan 0.000 0.413 29 E N 0.068 120.265 120.200 -0.006 0.000 2.408 29 E HA 0.809 5.159 4.350 0.000 0.000 0.275 29 E C -0.803 175.798 176.600 0.002 0.000 0.935 29 E CA -0.807 55.594 56.400 0.002 0.000 0.775 29 E CB 2.238 31.945 29.700 0.011 0.000 1.277 29 E HN 1.884 nan 8.360 nan 0.000 0.455 30 A N 1.816 124.639 122.820 0.005 0.000 2.566 30 A HA 0.486 4.806 4.320 0.000 0.000 0.297 30 A C -1.615 175.974 177.584 0.008 0.000 1.059 30 A CA -0.892 51.147 52.037 0.004 0.000 0.691 30 A CB 1.595 20.594 19.000 -0.002 0.000 1.282 30 A HN 0.585 nan 8.150 nan 0.000 0.401 31 D N 0.171 120.576 120.400 0.009 0.000 2.312 31 D HA 0.649 5.289 4.640 0.000 0.000 0.248 31 D C 0.561 176.867 176.300 0.009 0.000 1.086 31 D CA 0.860 54.867 54.000 0.012 0.000 0.948 31 D CB 1.750 42.558 40.800 0.013 0.000 1.162 31 D HN 0.882 nan 8.370 nan 0.000 0.446 32 G N -0.539 108.268 108.800 0.013 0.000 2.788 32 G HA2 0.559 4.519 3.960 0.000 0.000 0.293 32 G HA3 0.559 4.519 3.960 0.000 0.000 0.293 32 G C -0.799 174.111 174.900 0.016 0.000 1.392 32 G CA -0.714 44.392 45.100 0.011 0.000 0.810 32 G HN 0.345 nan 8.290 nan 0.000 0.508 33 L N 0.650 121.883 121.223 0.016 0.000 2.479 33 L HA 0.385 4.725 4.340 0.000 0.000 0.248 33 L C 1.421 178.307 176.870 0.027 0.000 1.205 33 L CA -0.647 54.205 54.840 0.021 0.000 0.817 33 L CB 0.994 43.066 42.059 0.021 0.000 1.162 33 L HN 0.701 nan 8.230 nan 0.000 0.486 34 S N -0.980 114.738 115.700 0.031 0.000 2.568 34 S HA 0.137 4.607 4.470 0.000 0.000 0.282 34 S C 0.316 174.939 174.600 0.039 0.000 1.338 34 S CA -0.174 58.049 58.200 0.037 0.000 1.045 34 S CB 0.751 63.975 63.200 0.040 0.000 0.873 34 S HN 0.742 nan 8.310 nan 0.000 0.516 35 T N -1.313 113.266 114.554 0.042 0.000 3.533 35 T HA 0.274 4.624 4.350 0.000 0.000 0.275 35 T C -0.328 174.397 174.700 0.042 0.000 1.000 35 T CA -0.784 61.342 62.100 0.042 0.000 1.015 35 T CB -0.592 68.300 68.868 0.040 0.000 1.153 35 T HN 0.586 nan 8.240 nan 0.000 0.504 36 N N 2.369 121.093 118.700 0.041 0.000 2.437 36 N HA 0.110 4.850 4.740 0.000 0.000 0.243 36 N C 1.096 176.588 175.510 -0.029 0.000 1.041 36 N CA -0.306 52.751 53.050 0.013 0.000 0.940 36 N CB 0.760 39.289 38.487 0.071 0.000 1.133 36 N HN 0.704 nan 8.380 nan 0.000 0.506 37 H N 2.023 121.029 119.070 -0.108 0.000 2.456 37 H HA -0.012 4.544 4.556 0.000 0.000 0.296 37 H C 1.058 176.322 175.328 -0.107 0.000 1.079 37 H CA 1.227 57.175 56.048 -0.166 0.000 1.322 37 H CB -0.390 29.191 29.762 -0.302 0.000 1.388 37 H HN 0.583 nan 8.280 nan 0.000 0.538 38 W N 0.633 121.726 121.300 -0.344 0.000 2.374 38 W HA 0.019 4.679 4.660 0.000 0.000 0.288 38 W C 1.752 178.280 176.519 0.015 0.000 1.218 38 W CA 0.571 57.842 57.345 -0.123 0.000 1.245 38 W CB 0.021 29.379 29.460 -0.170 0.000 1.126 38 W HN 0.206 nan 8.180 nan 0.000 0.545 39 L N -0.499 120.864 121.223 0.233 0.000 2.316 39 L HA 0.092 4.432 4.340 0.000 0.000 0.207 39 L C 2.032 178.992 176.870 0.149 0.000 1.070 39 L CA 0.778 55.739 54.840 0.202 0.000 0.820 39 L CB -0.322 41.844 42.059 0.180 0.000 0.992 39 L HN 0.049 nan 8.230 nan 0.000 0.466 40 I N -3.617 117.023 120.570 0.116 0.000 4.181 40 I HA 0.526 4.696 4.170 0.000 0.000 0.331 40 I C 0.762 176.930 176.117 0.085 0.000 1.312 40 I CA -0.014 61.342 61.300 0.093 0.000 1.146 40 I CB 0.493 38.537 38.000 0.073 0.000 1.074 40 I HN 0.089 nan 8.210 nan 0.000 0.402 41 G N 1.846 110.703 108.800 0.095 0.000 2.712 41 G HA2 -0.239 3.721 3.960 0.000 0.000 0.686 41 G HA3 -0.239 3.721 3.960 0.000 0.000 0.686 41 G C 0.389 175.319 174.900 0.049 0.000 1.321 41 G CA -0.067 45.078 45.100 0.075 0.000 0.813 41 G HN 0.470 nan 8.290 nan 0.000 0.599 42 T N -2.029 112.530 114.554 0.009 0.000 2.867 42 T HA -0.039 4.311 4.350 0.000 0.000 0.268 42 T C 1.585 176.283 174.700 -0.004 0.000 1.057 42 T CA 2.120 64.203 62.100 -0.027 0.000 1.136 42 T CB -0.100 68.712 68.868 -0.094 0.000 0.874 42 T HN 0.481 nan 8.240 nan 0.000 0.466 43 D N 1.441 121.846 120.400 0.008 0.000 2.097 43 D HA -0.032 4.608 4.640 0.000 0.000 0.195 43 D C 2.298 178.626 176.300 0.046 0.000 0.989 43 D CA 0.969 54.981 54.000 0.021 0.000 0.827 43 D CB -0.096 40.715 40.800 0.019 0.000 0.966 43 D HN 0.340 nan 8.370 nan 0.000 0.456 44 K N 0.348 120.776 120.400 0.047 0.000 2.097 44 K HA -0.044 4.276 4.320 0.000 0.000 0.205 44 K C 2.385 179.016 176.600 0.052 0.000 1.050 44 K CA 0.280 56.600 56.287 0.054 0.000 0.938 44 K CB -0.650 31.881 32.500 0.051 0.000 0.718 44 K HN 0.218 nan 8.250 nan 0.000 0.442 45 C N 0.764 120.092 119.300 0.046 0.000 2.393 45 C HA -0.132 4.328 4.460 0.000 0.000 0.276 45 C C 2.929 177.946 174.990 0.045 0.000 1.215 45 C CA 1.239 60.282 59.018 0.041 0.000 1.743 45 C CB -0.993 26.767 27.740 0.033 0.000 2.044 45 C HN 0.452 nan 8.230 nan 0.000 0.464 46 V N 0.659 120.607 119.914 0.057 0.000 2.427 46 V HA -0.188 3.933 4.120 0.000 0.000 0.248 46 V C 2.070 178.258 176.094 0.157 0.000 1.051 46 V CA 2.411 64.772 62.300 0.102 0.000 1.048 46 V CB -0.878 31.008 31.823 0.106 0.000 0.666 46 V HN 0.617 nan 8.190 nan 0.000 0.456 47 E N 0.337 120.630 120.200 0.156 0.000 2.085 47 E HA -0.200 4.150 4.350 0.000 0.000 0.194 47 E C 2.457 179.060 176.600 0.006 0.000 0.994 47 E CA 1.813 58.293 56.400 0.133 0.000 0.801 47 E CB -0.222 29.551 29.700 0.123 0.000 0.743 47 E HN 0.601 nan 8.360 nan 0.000 0.453 48 R N 0.193 120.705 120.500 0.020 0.000 2.090 48 R HA -0.047 4.293 4.340 0.000 0.000 0.228 48 R C 2.365 178.655 176.300 -0.017 0.000 1.110 48 R CA 0.903 57.003 56.100 0.001 0.000 0.973 48 R CB -0.200 30.112 30.300 0.020 0.000 0.869 48 R HN 0.181 nan 8.270 nan 0.000 0.440 49 I N 1.117 121.684 120.570 -0.005 0.000 2.179 49 I HA -0.322 3.848 4.170 0.000 0.000 0.242 49 I C 2.520 178.606 176.117 -0.051 0.000 1.088 49 I CA 1.230 62.529 61.300 -0.002 0.000 1.357 49 I CB -0.451 37.571 38.000 0.037 0.000 1.051 49 I HN 0.297 nan 8.210 nan 0.000 0.409 50 N N 0.706 119.321 118.700 -0.142 0.000 2.084 50 N HA -0.265 4.475 4.740 0.000 0.000 0.190 50 N C 1.966 177.323 175.510 -0.254 0.000 1.030 50 N CA 1.459 54.319 53.050 -0.317 0.000 0.849 50 N CB -0.046 37.863 38.487 -0.964 0.000 1.012 50 N HN 0.321 nan 8.380 nan 0.000 0.423 51 E N 1.521 121.595 120.200 -0.210 0.000 2.051 51 E HA -0.200 4.150 4.350 0.000 0.000 0.192 51 E C 2.256 178.808 176.600 -0.079 0.000 0.991 51 E CA 1.446 57.766 56.400 -0.134 0.000 0.799 51 E CB -0.242 29.406 29.700 -0.087 0.000 0.748 51 E HN 0.627 nan 8.360 nan 0.000 0.449 52 M N -0.801 118.766 119.600 -0.056 0.000 2.132 52 M HA -0.079 4.401 4.480 0.000 0.000 0.263 52 M C 2.192 178.474 176.300 -0.029 0.000 1.065 52 M CA 1.424 56.706 55.300 -0.030 0.000 1.122 52 M CB -0.611 31.982 32.600 -0.013 0.000 1.365 52 M HN -0.142 nan 8.290 nan 0.000 0.411 53 V N 2.330 122.224 119.914 -0.033 0.000 2.407 53 V HA -0.241 3.879 4.120 0.000 0.000 0.248 53 V C 2.191 178.266 176.094 -0.032 0.000 1.055 53 V CA 2.047 64.333 62.300 -0.024 0.000 1.049 53 V CB -1.225 30.590 31.823 -0.013 0.000 0.662 53 V HN 0.548 nan 8.190 nan 0.000 0.455 54 N N 0.191 118.861 118.700 -0.050 0.000 2.188 54 N HA -0.116 4.624 4.740 0.000 0.000 0.184 54 N C 1.971 177.463 175.510 -0.029 0.000 1.018 54 N CA 1.193 54.218 53.050 -0.042 0.000 0.858 54 N CB -0.341 38.109 38.487 -0.062 0.000 0.989 54 N HN 0.463 nan 8.380 nan 0.000 0.426 55 R N 0.607 121.089 120.500 -0.029 0.000 2.081 55 R HA 0.011 4.351 4.340 0.000 0.000 0.235 55 R C 2.147 178.438 176.300 -0.016 0.000 1.131 55 R CA 1.246 57.335 56.100 -0.019 0.000 0.960 55 R CB -0.300 29.990 30.300 -0.016 0.000 0.856 55 R HN 0.187 nan 8.270 nan 0.000 0.436 56 A N 1.579 124.389 122.820 -0.017 0.000 1.883 56 A HA -0.213 4.107 4.320 0.000 0.000 0.217 56 A C 1.922 179.493 177.584 -0.022 0.000 1.186 56 A CA 1.489 53.516 52.037 -0.017 0.000 0.624 56 A CB -0.306 18.685 19.000 -0.016 0.000 0.822 56 A HN 0.219 nan 8.150 nan 0.000 0.444 57 K N -1.007 119.379 120.400 -0.022 0.000 2.063 57 K HA -0.153 4.167 4.320 0.000 0.000 0.208 57 K C 2.252 178.843 176.600 -0.016 0.000 1.048 57 K CA 1.362 57.635 56.287 -0.023 0.000 0.928 57 K CB -0.179 32.312 32.500 -0.016 0.000 0.713 57 K HN 0.178 nan 8.250 nan 0.000 0.442 58 R N 1.359 121.853 120.500 -0.010 0.000 2.092 58 R HA -0.051 4.289 4.340 0.000 0.000 0.231 58 R C 1.961 178.258 176.300 -0.005 0.000 1.119 58 R CA 1.299 57.397 56.100 -0.003 0.000 0.970 58 R CB -0.391 29.908 30.300 -0.002 0.000 0.864 58 R HN 0.232 nan 8.270 nan 0.000 0.440 59 K N 0.142 120.535 120.400 -0.011 0.000 2.057 59 K HA -0.026 4.294 4.320 0.000 0.000 0.207 59 K C 1.921 178.508 176.600 -0.022 0.000 1.049 59 K CA 1.493 57.772 56.287 -0.013 0.000 0.931 59 K CB -0.107 32.385 32.500 -0.013 0.000 0.714 59 K HN 0.134 nan 8.250 nan 0.000 0.440 60 A N 0.219 123.019 122.820 -0.034 0.000 2.119 60 A HA 0.092 4.413 4.320 0.000 0.000 0.217 60 A C 1.458 178.997 177.584 -0.076 0.000 1.153 60 A CA 1.121 53.122 52.037 -0.060 0.000 0.692 60 A CB -0.366 18.589 19.000 -0.075 0.000 0.799 60 A HN 0.441 nan 8.150 nan 0.000 0.458 61 G N -1.343 107.436 108.800 -0.036 0.000 2.137 61 G HA2 -0.173 3.787 3.960 0.000 0.000 0.237 61 G HA3 -0.173 3.787 3.960 0.000 0.000 0.237 61 G C 0.127 175.042 174.900 0.025 0.000 1.002 61 G CA 0.039 45.143 45.100 0.006 0.000 0.702 61 G HN 0.793 nan 8.290 nan 0.000 0.515 62 V N 1.067 120.974 119.914 -0.011 0.000 2.673 62 V HA 0.201 4.321 4.120 0.000 0.000 0.303 62 V C 0.960 177.137 176.094 0.138 0.000 1.046 62 V CA -0.211 62.108 62.300 0.032 0.000 1.126 62 V CB 0.823 32.638 31.823 -0.014 0.000 0.934 62 V HN 0.341 nan 8.190 nan 0.000 0.487 63 D N 5.457 126.001 120.400 0.240 0.000 2.400 63 D HA 0.207 4.847 4.640 0.000 0.000 0.238 63 D C -2.235 174.090 176.300 0.043 0.000 1.157 63 D CA -1.043 53.037 54.000 0.133 0.000 0.889 63 D CB 0.498 41.346 40.800 0.081 0.000 1.199 63 D HN 0.372 nan 8.370 nan 0.000 0.436 64 P HA 0.095 nan 4.420 nan 0.000 0.268 64 P C 0.323 177.572 177.300 -0.085 0.000 1.205 64 P CA 0.029 63.107 63.100 -0.036 0.000 0.771 64 P CB 0.398 32.068 31.700 -0.049 0.000 0.858 65 L N -0.881 120.279 121.223 -0.106 0.000 4.429 65 L HA -0.180 4.160 4.340 0.000 0.000 0.422 65 L C -0.253 176.565 176.870 -0.087 0.000 1.149 65 L CA 0.113 54.811 54.840 -0.237 0.000 0.972 65 L CB -2.262 39.433 42.059 -0.607 0.000 2.059 65 L HN 0.166 nan 8.230 nan 0.000 0.870 66 V N 1.669 121.584 119.914 0.001 0.000 2.364 66 V HA 0.370 4.490 4.120 0.000 0.000 0.272 66 V C -1.369 174.759 176.094 0.058 0.000 1.036 66 V CA -1.063 61.261 62.300 0.039 0.000 0.880 66 V CB 1.333 33.180 31.823 0.041 0.000 0.991 66 V HN -0.031 nan 8.190 nan 0.000 0.460 67 P HA 0.279 nan 4.420 nan 0.000 0.276 67 P C -0.241 177.036 177.300 -0.038 0.000 1.244 67 P CA -0.437 62.686 63.100 0.039 0.000 0.801 67 P CB 0.999 32.727 31.700 0.046 0.000 1.006 68 L N 1.500 122.676 121.223 -0.078 0.000 2.482 68 L HA 0.121 4.461 4.340 0.000 0.000 0.273 68 L C 2.295 179.052 176.870 -0.189 0.000 1.228 68 L CA -0.216 54.535 54.840 -0.149 0.000 0.827 68 L CB -0.063 41.906 42.059 -0.150 0.000 1.099 68 L HN 0.413 nan 8.230 nan 0.000 0.494 69 R N 0.691 121.015 120.500 -0.293 0.000 2.073 69 R HA 0.025 4.365 4.340 0.000 0.000 0.229 69 R C 0.383 176.578 176.300 -0.174 0.000 1.120 69 R CA 1.014 56.946 56.100 -0.279 0.000 0.967 69 R CB 0.153 30.155 30.300 -0.498 0.000 0.862 69 R HN 0.655 nan 8.270 nan 0.000 0.436 70 S N -1.712 113.892 115.700 -0.160 0.000 2.570 70 S HA 0.619 5.089 4.470 0.000 0.000 0.270 70 S C -2.326 172.243 174.600 -0.051 0.000 1.149 70 S CA -0.808 57.373 58.200 -0.032 0.000 0.837 70 S CB 1.064 64.394 63.200 0.217 0.000 1.124 70 S HN 0.099 nan 8.310 nan 0.000 0.465 71 L N 2.898 124.059 121.223 -0.103 0.000 2.491 71 L HA 0.778 5.118 4.340 0.000 0.000 0.267 71 L C -0.154 176.727 176.870 0.018 0.000 0.971 71 L CA 0.122 54.931 54.840 -0.052 0.000 0.857 71 L CB 1.213 43.202 42.059 -0.117 0.000 1.226 71 L HN 0.735 nan 8.230 nan 0.000 0.408 72 G N 5.730 114.555 108.800 0.042 0.000 2.329 72 G HA2 0.551 4.511 3.960 0.000 0.000 0.309 72 G HA3 0.551 4.511 3.960 0.000 0.000 0.309 72 G C -0.921 174.007 174.900 0.045 0.000 1.110 72 G CA -0.455 44.665 45.100 0.034 0.000 0.923 72 G HN 0.557 nan 8.290 nan 0.000 0.430 73 L N 2.530 123.782 121.223 0.048 0.000 2.272 73 L HA 0.271 4.611 4.340 0.000 0.000 0.284 73 L C 0.256 177.148 176.870 0.037 0.000 1.045 73 L CA -0.497 54.373 54.840 0.050 0.000 0.842 73 L CB 1.480 43.575 42.059 0.061 0.000 1.224 73 L HN 0.369 nan 8.230 nan 0.000 0.430 74 S N 5.407 121.130 115.700 0.038 0.000 3.363 74 S HA 0.479 4.949 4.470 0.000 0.000 0.267 74 S C 0.015 174.641 174.600 0.042 0.000 1.288 74 S CA -0.468 57.755 58.200 0.037 0.000 0.948 74 S CB -0.177 63.045 63.200 0.036 0.000 1.397 74 S HN 0.372 nan 8.310 nan 0.000 0.493 75 L N 1.297 122.548 121.223 0.046 0.000 2.334 75 L HA 0.469 4.809 4.340 0.000 0.000 0.272 75 L C 0.520 177.429 176.870 0.065 0.000 1.020 75 L CA -0.915 53.957 54.840 0.053 0.000 0.812 75 L CB 1.289 43.381 42.059 0.055 0.000 1.264 75 L HN 0.290 nan 8.230 nan 0.000 0.439 76 S N 1.176 116.916 115.700 0.067 0.000 2.575 76 S HA 0.189 4.659 4.470 0.000 0.000 0.295 76 S C 1.037 175.691 174.600 0.090 0.000 1.267 76 S CA 0.660 58.916 58.200 0.093 0.000 1.074 76 S CB 0.436 63.698 63.200 0.103 0.000 0.829 76 S HN 1.067 nan 8.310 nan 0.000 0.497 77 G N 2.825 111.751 108.800 0.211 0.000 2.148 77 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 77 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 77 G C 0.816 175.851 174.900 0.225 0.000 0.981 77 G CA 0.203 45.481 45.100 0.297 0.000 0.670 77 G HN 1.081 nan 8.290 nan 0.000 0.528 78 G N 0.696 109.580 108.800 0.139 0.000 2.776 78 G HA2 0.167 4.127 3.960 0.000 0.000 0.209 78 G HA3 0.167 4.127 3.960 0.000 0.000 0.209 78 G C 1.182 176.122 174.900 0.068 0.000 1.145 78 G CA 1.406 46.554 45.100 0.080 0.000 0.791 78 G HN 0.726 nan 8.290 nan 0.000 0.530 79 D N -0.609 119.858 120.400 0.112 0.000 2.349 79 D HA -0.026 4.614 4.640 0.000 0.000 0.215 79 D C 1.033 177.403 176.300 0.117 0.000 1.016 79 D CA -0.070 53.992 54.000 0.103 0.000 0.870 79 D CB -0.215 40.651 40.800 0.110 0.000 0.917 79 D HN 0.263 nan 8.370 nan 0.000 0.524 80 Q N 1.021 120.898 119.800 0.128 0.000 2.293 80 Q HA 0.030 4.370 4.340 0.000 0.000 0.263 80 Q C 0.449 176.441 176.000 -0.013 0.000 1.002 80 Q CA 0.027 55.888 55.803 0.096 0.000 0.910 80 Q CB 0.983 29.763 28.738 0.071 0.000 1.185 80 Q HN 0.191 nan 8.270 nan 0.000 0.401 81 E N 2.868 123.076 120.200 0.014 0.000 2.049 81 E HA -0.242 4.108 4.350 0.000 0.000 0.198 81 E C 0.915 177.483 176.600 -0.055 0.000 1.007 81 E CA 1.519 57.913 56.400 -0.010 0.000 0.809 81 E CB 0.244 29.951 29.700 0.011 0.000 0.749 81 E HN 0.653 nan 8.360 nan 0.000 0.450 82 D N 0.281 120.643 120.400 -0.064 0.000 2.097 82 D HA -0.141 4.500 4.640 0.000 0.000 0.195 82 D C 1.947 178.146 176.300 -0.169 0.000 0.989 82 D CA 1.383 55.328 54.000 -0.092 0.000 0.827 82 D CB -0.306 40.450 40.800 -0.072 0.000 0.966 82 D HN 0.166 nan 8.370 nan 0.000 0.456 83 A N 0.998 123.645 122.820 -0.288 0.000 1.877 83 A HA -0.065 4.255 4.320 0.000 0.000 0.216 83 A C 2.404 179.793 177.584 -0.324 0.000 1.186 83 A CA 2.283 54.037 52.037 -0.471 0.000 0.620 83 A CB -1.187 17.145 19.000 -1.112 0.000 0.822 83 A HN 0.306 nan 8.150 nan 0.000 0.443 84 G N -0.414 108.246 108.800 -0.234 0.000 2.476 84 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 84 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 84 G C 1.762 176.587 174.900 -0.124 0.000 1.164 84 G CA 1.264 46.277 45.100 -0.145 0.000 0.768 84 G HN 0.609 nan 8.290 nan 0.000 0.560 85 R N 0.142 120.578 120.500 -0.107 0.000 2.073 85 R HA 0.019 4.359 4.340 0.000 0.000 0.234 85 R C 2.601 178.838 176.300 -0.106 0.000 1.134 85 R CA 1.380 57.429 56.100 -0.086 0.000 0.952 85 R CB -0.367 29.895 30.300 -0.063 0.000 0.850 85 R HN 0.431 nan 8.270 nan 0.000 0.433 86 I N 1.006 121.501 120.570 -0.124 0.000 2.226 86 I HA -0.299 3.871 4.170 0.000 0.000 0.245 86 I C 2.296 178.330 176.117 -0.138 0.000 1.100 86 I CA 1.107 62.333 61.300 -0.124 0.000 1.374 86 I CB -0.222 37.701 38.000 -0.130 0.000 1.057 86 I HN 0.221 nan 8.210 nan 0.000 0.413 87 L N 0.331 121.459 121.223 -0.159 0.000 2.012 87 L HA -0.257 4.083 4.340 0.000 0.000 0.210 87 L C 2.527 179.270 176.870 -0.212 0.000 1.073 87 L CA 1.684 56.429 54.840 -0.158 0.000 0.748 87 L CB -0.477 41.493 42.059 -0.149 0.000 0.891 87 L HN 0.220 nan 8.230 nan 0.000 0.431 88 I N -0.582 119.846 120.570 -0.237 0.000 2.202 88 I HA -0.264 3.906 4.170 0.000 0.000 0.242 88 I C 2.471 178.419 176.117 -0.282 0.000 1.091 88 I CA 1.214 62.299 61.300 -0.359 0.000 1.368 88 I CB -0.320 37.540 38.000 -0.232 0.000 1.058 88 I HN 0.265 nan 8.210 nan 0.000 0.410 89 E N 0.604 120.703 120.200 -0.168 0.000 2.065 89 E HA -0.263 4.087 4.350 0.000 0.000 0.201 89 E C 2.149 178.667 176.600 -0.137 0.000 1.016 89 E CA 1.422 57.747 56.400 -0.125 0.000 0.818 89 E CB -0.076 29.567 29.700 -0.094 0.000 0.749 89 E HN 0.409 nan 8.360 nan 0.000 0.453 90 E N 0.559 120.675 120.200 -0.141 0.000 2.072 90 E HA -0.149 4.201 4.350 0.000 0.000 0.191 90 E C 2.335 178.850 176.600 -0.142 0.000 0.985 90 E CA 0.678 56.998 56.400 -0.133 0.000 0.801 90 E CB -0.276 29.362 29.700 -0.102 0.000 0.750 90 E HN 0.291 nan 8.360 nan 0.000 0.452 91 L N 0.566 121.704 121.223 -0.143 0.000 2.012 91 L HA -0.199 4.141 4.340 0.000 0.000 0.210 91 L C 2.725 179.569 176.870 -0.043 0.000 1.073 91 L CA 1.402 56.204 54.840 -0.064 0.000 0.748 91 L CB -0.341 41.540 42.059 -0.296 0.000 0.891 91 L HN 0.044 nan 8.230 nan 0.000 0.431 92 R N -0.376 120.049 120.500 -0.125 0.000 2.081 92 R HA -0.199 4.141 4.340 0.000 0.000 0.235 92 R C 1.932 178.186 176.300 -0.077 0.000 1.131 92 R CA 1.891 57.973 56.100 -0.031 0.000 0.960 92 R CB -0.446 29.841 30.300 -0.022 0.000 0.856 92 R HN 0.375 nan 8.270 nan 0.000 0.436 93 D N 0.190 120.516 120.400 -0.122 0.000 2.091 93 D HA -0.096 4.544 4.640 0.000 0.000 0.199 93 D C 1.923 178.087 176.300 -0.226 0.000 0.980 93 D CA 1.222 55.133 54.000 -0.148 0.000 0.831 93 D CB 0.222 40.938 40.800 -0.139 0.000 0.987 93 D HN 0.043 nan 8.370 nan 0.000 0.460 94 R N -1.351 118.930 120.500 -0.364 0.000 2.119 94 R HA 0.067 4.407 4.340 0.000 0.000 0.222 94 R C 0.140 175.944 176.300 -0.827 0.000 1.088 94 R CA 0.560 56.234 56.100 -0.710 0.000 0.984 94 R CB 0.167 29.828 30.300 -1.066 0.000 0.884 94 R HN 0.177 nan 8.270 nan 0.000 0.447 95 F N 0.774 120.714 119.950 -0.016 0.000 2.622 95 F HA 0.314 4.841 4.527 0.000 0.000 0.338 95 F C -1.806 173.979 175.800 -0.024 0.000 1.334 95 F CA -2.816 55.191 58.000 0.012 0.000 1.179 95 F CB 1.495 40.525 39.000 0.050 0.000 1.471 95 F HN -0.148 nan 8.300 nan 0.000 0.576 96 P HA -0.114 nan 4.420 nan 0.000 0.233 96 P C 0.598 177.706 177.300 -0.319 0.000 1.167 96 P CA 1.227 64.189 63.100 -0.230 0.000 0.770 96 P CB 0.051 31.496 31.700 -0.425 0.000 0.837 97 Y N -1.266 119.109 120.300 0.125 0.000 2.468 97 Y HA 0.139 4.689 4.550 0.000 0.000 0.268 97 Y C 2.103 178.048 175.900 0.075 0.000 1.177 97 Y CA -0.355 57.795 58.100 0.084 0.000 1.265 97 Y CB -0.648 37.853 38.460 0.068 0.000 1.103 97 Y HN -0.140 nan 8.280 nan 0.000 0.522 98 L N -0.938 120.408 121.223 0.206 0.000 2.007 98 L HA 0.083 4.423 4.340 0.000 0.000 0.205 98 L C 0.783 177.687 176.870 0.055 0.000 1.073 98 L CA 1.386 56.318 54.840 0.153 0.000 0.744 98 L CB -0.212 41.980 42.059 0.221 0.000 0.898 98 L HN 0.058 nan 8.230 nan 0.000 0.435 99 S N -2.281 113.421 115.700 0.003 0.000 2.537 99 S HA 0.304 4.774 4.470 0.000 0.000 0.270 99 S C 0.392 174.877 174.600 -0.191 0.000 1.142 99 S CA -0.595 57.480 58.200 -0.209 0.000 0.870 99 S CB 1.196 64.063 63.200 -0.555 0.000 1.112 99 S HN 0.339 nan 8.310 nan 0.000 0.466 100 E N 1.137 121.242 120.200 -0.158 0.000 2.107 100 E HA 0.086 4.436 4.350 0.000 0.000 0.191 100 E C 0.005 176.559 176.600 -0.078 0.000 0.982 100 E CA 0.627 56.981 56.400 -0.076 0.000 0.809 100 E CB 0.167 29.837 29.700 -0.051 0.000 0.756 100 E HN 0.465 nan 8.360 nan 0.000 0.459 101 S N -0.952 114.639 115.700 -0.183 0.000 2.599 101 S HA 0.558 5.028 4.470 0.000 0.000 0.287 101 S C -1.266 173.145 174.600 -0.315 0.000 1.105 101 S CA -0.707 57.449 58.200 -0.073 0.000 0.899 101 S CB 1.214 64.475 63.200 0.102 0.000 1.100 101 S HN 0.070 nan 8.310 nan 0.000 0.482 102 Y N 0.736 121.066 120.300 0.051 0.000 2.457 102 Y HA 0.651 5.201 4.550 0.000 0.000 0.343 102 Y C -0.822 174.927 175.900 -0.252 0.000 0.994 102 Y CA -0.860 57.213 58.100 -0.044 0.000 1.031 102 Y CB 1.553 39.997 38.460 -0.027 0.000 1.246 102 Y HN 0.527 nan 8.280 nan 0.000 0.449 103 L N 4.845 125.981 121.223 -0.145 0.000 2.333 103 L HA 0.661 5.001 4.340 0.000 0.000 0.280 103 L C -1.571 175.252 176.870 -0.077 0.000 1.004 103 L CA -0.542 54.121 54.840 -0.296 0.000 0.820 103 L CB 0.849 42.693 42.059 -0.358 0.000 1.247 103 L HN 0.444 nan 8.230 nan 0.000 0.416 104 I N 4.487 125.018 120.570 -0.066 0.000 2.339 104 I HA 0.510 4.680 4.170 0.000 0.000 0.290 104 I C 0.308 176.417 176.117 -0.015 0.000 0.994 104 I CA -0.101 61.185 61.300 -0.024 0.000 1.191 104 I CB 0.945 38.924 38.000 -0.034 0.000 1.343 104 I HN 0.685 nan 8.210 nan 0.000 0.458 105 T N 3.835 118.393 114.554 0.006 0.000 2.654 105 T HA 0.547 4.897 4.350 0.000 0.000 0.289 105 T C -0.216 174.503 174.700 0.033 0.000 1.062 105 T CA -0.241 61.870 62.100 0.018 0.000 1.041 105 T CB 1.616 70.494 68.868 0.016 0.000 1.417 105 T HN 0.719 nan 8.240 nan 0.000 0.510 106 T N 0.203 114.780 114.554 0.037 0.000 2.899 106 T HA 0.316 4.666 4.350 0.000 0.000 0.284 106 T C 1.047 175.770 174.700 0.038 0.000 1.004 106 T CA 0.016 62.142 62.100 0.044 0.000 1.043 106 T CB 0.724 69.616 68.868 0.039 0.000 1.013 106 T HN 0.681 nan 8.240 nan 0.000 0.518 107 D N 1.796 122.222 120.400 0.042 0.000 2.123 107 D HA -0.178 4.462 4.640 0.000 0.000 0.196 107 D C 2.189 178.508 176.300 0.031 0.000 0.992 107 D CA 1.629 55.653 54.000 0.039 0.000 0.833 107 D CB -1.107 39.719 40.800 0.045 0.000 0.954 107 D HN 0.688 nan 8.370 nan 0.000 0.455 108 A N 1.176 124.010 122.820 0.023 0.000 1.902 108 A HA 0.074 4.394 4.320 0.000 0.000 0.217 108 A C 2.476 180.067 177.584 0.012 0.000 1.181 108 A CA 2.667 54.712 52.037 0.014 0.000 0.623 108 A CB -1.012 17.988 19.000 -0.000 0.000 0.818 108 A HN 0.391 nan 8.150 nan 0.000 0.443 109 A N -0.513 122.316 122.820 0.015 0.000 1.902 109 A HA 0.137 4.457 4.320 0.000 0.000 0.217 109 A C 2.428 180.025 177.584 0.022 0.000 1.181 109 A CA 1.890 53.936 52.037 0.015 0.000 0.623 109 A CB -1.405 17.606 19.000 0.018 0.000 0.818 109 A HN 0.748 nan 8.150 nan 0.000 0.443 110 G N -0.681 108.136 108.800 0.028 0.000 2.442 110 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 110 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 110 G C 1.817 176.740 174.900 0.038 0.000 1.141 110 G CA 1.372 46.492 45.100 0.034 0.000 0.763 110 G HN 0.490 nan 8.290 nan 0.000 0.554 111 S N 0.554 116.273 115.700 0.032 0.000 2.338 111 S HA -0.045 4.425 4.470 0.000 0.000 0.218 111 S C 2.286 176.902 174.600 0.027 0.000 1.032 111 S CA 0.954 59.172 58.200 0.030 0.000 0.999 111 S CB -0.290 62.923 63.200 0.022 0.000 0.905 111 S HN 0.368 nan 8.310 nan 0.000 0.439 112 I N 1.938 122.517 120.570 0.014 0.000 2.151 112 I HA -0.289 3.881 4.170 0.000 0.000 0.243 112 I C 2.588 178.717 176.117 0.020 0.000 1.080 112 I CA 1.365 62.666 61.300 0.001 0.000 1.339 112 I CB -0.448 37.543 38.000 -0.016 0.000 1.039 112 I HN 0.284 nan 8.210 nan 0.000 0.409 113 A N -0.203 122.642 122.820 0.042 0.000 2.121 113 A HA -0.131 4.189 4.320 0.000 0.000 0.218 113 A C 2.264 179.951 177.584 0.170 0.000 1.154 113 A CA 1.859 53.947 52.037 0.084 0.000 0.679 113 A CB -0.810 18.230 19.000 0.067 0.000 0.795 113 A HN 0.419 nan 8.150 nan 0.000 0.458 114 T N -0.326 114.306 114.554 0.129 0.000 2.904 114 T HA 0.121 4.471 4.350 0.000 0.000 0.267 114 T C 2.015 176.860 174.700 0.243 0.000 1.059 114 T CA 1.349 63.536 62.100 0.145 0.000 1.137 114 T CB -0.096 68.827 68.868 0.093 0.000 0.879 114 T HN 0.554 nan 8.240 nan 0.000 0.467 115 A N -0.035 122.899 122.820 0.190 0.000 2.063 115 A HA 0.420 4.740 4.320 0.000 0.000 0.211 115 A C 1.224 178.850 177.584 0.070 0.000 1.177 115 A CA 0.476 52.609 52.037 0.160 0.000 0.759 115 A CB 0.416 19.444 19.000 0.046 0.000 0.857 115 A HN 0.382 nan 8.150 nan 0.000 0.468 116 T N -1.609 112.873 114.554 -0.120 0.000 2.957 116 T HA 0.463 4.813 4.350 0.000 0.000 0.336 116 T C -2.855 171.532 174.700 -0.521 0.000 1.462 116 T CA -0.620 61.157 62.100 -0.539 0.000 1.073 116 T CB 2.060 70.756 68.868 -0.286 0.000 1.319 116 T HN -0.068 nan 8.240 nan 0.000 0.485 117 P HA 0.353 nan 4.420 nan 0.000 0.261 117 P C 0.015 177.197 177.300 -0.198 0.000 1.268 117 P CA 0.199 63.113 63.100 -0.310 0.000 0.833 117 P CB 0.434 31.977 31.700 -0.262 0.000 1.231 118 D N 0.296 120.565 120.400 -0.218 0.000 2.424 118 D HA 0.314 4.954 4.640 0.000 0.000 0.220 118 D C 0.909 177.142 176.300 -0.111 0.000 1.150 118 D CA 0.417 54.332 54.000 -0.142 0.000 0.831 118 D CB 0.462 41.177 40.800 -0.141 0.000 0.981 118 D HN 0.137 nan 8.370 nan 0.000 0.500 119 G N -0.505 108.230 108.800 -0.108 0.000 2.785 119 G HA2 0.339 4.299 3.960 0.000 0.000 0.686 119 G HA3 0.339 4.299 3.960 0.000 0.000 0.686 119 G C -0.027 174.813 174.900 -0.100 0.000 1.155 119 G CA -0.638 44.408 45.100 -0.089 0.000 0.760 119 G HN 0.523 nan 8.290 nan 0.000 0.624 120 G N -1.311 107.434 108.800 -0.092 0.000 2.488 120 G HA2 0.774 4.734 3.960 0.000 0.000 0.301 120 G HA3 0.774 4.734 3.960 0.000 0.000 0.301 120 G C -1.400 173.446 174.900 -0.090 0.000 1.339 120 G CA 0.296 45.337 45.100 -0.099 0.000 0.803 120 G HN 1.697 nan 8.290 nan 0.000 0.482 121 V N -0.262 119.596 119.914 -0.093 0.000 2.555 121 V HA 0.754 4.874 4.120 0.000 0.000 0.302 121 V C -0.454 175.606 176.094 -0.058 0.000 1.038 121 V CA -0.813 61.441 62.300 -0.077 0.000 0.887 121 V CB 1.472 33.238 31.823 -0.095 0.000 0.991 121 V HN 0.845 nan 8.190 nan 0.000 0.434 122 V N 6.197 126.090 119.914 -0.036 0.000 2.604 122 V HA 0.698 4.818 4.120 0.000 0.000 0.305 122 V C -1.371 174.730 176.094 0.011 0.000 1.043 122 V CA -0.660 61.626 62.300 -0.025 0.000 0.888 122 V CB 1.909 33.723 31.823 -0.015 0.000 0.995 122 V HN 0.719 nan 8.190 nan 0.000 0.429 123 L N 7.663 128.905 121.223 0.032 0.000 2.388 123 L HA 0.626 4.966 4.340 0.000 0.000 0.267 123 L C -0.571 176.438 176.870 0.232 0.000 0.995 123 L CA 0.094 55.012 54.840 0.130 0.000 0.864 123 L CB 1.131 43.320 42.059 0.216 0.000 1.216 123 L HN 0.604 nan 8.230 nan 0.000 0.430 124 I N 3.080 123.747 120.570 0.162 0.000 2.395 124 I HA 0.357 4.527 4.170 0.000 0.000 0.289 124 I C 0.311 176.523 176.117 0.158 0.000 1.023 124 I CA -0.032 61.378 61.300 0.184 0.000 1.350 124 I CB 1.386 39.436 38.000 0.084 0.000 1.409 124 I HN 0.614 nan 8.210 nan 0.000 0.507 125 S N 4.283 120.101 115.700 0.197 0.000 2.620 125 S HA 0.664 5.134 4.470 0.000 0.000 0.244 125 S C -0.116 174.477 174.600 -0.013 0.000 1.192 125 S CA -0.417 57.760 58.200 -0.037 0.000 1.148 125 S CB 0.566 63.565 63.200 -0.335 0.000 1.106 125 S HN 0.866 nan 8.310 nan 0.000 0.474 126 G N 1.738 110.557 108.800 0.032 0.000 3.364 126 G HA2 0.279 4.239 3.960 0.000 0.000 0.191 126 G HA3 0.279 4.239 3.960 0.000 0.000 0.191 126 G C 1.235 176.176 174.900 0.068 0.000 1.352 126 G CA 0.402 45.533 45.100 0.052 0.000 0.758 126 G HN 0.705 nan 8.290 nan 0.000 0.730 127 T N -1.497 113.112 114.554 0.092 0.000 2.833 127 T HA 0.275 4.625 4.350 0.000 0.000 0.269 127 T C 1.210 176.008 174.700 0.163 0.000 1.054 127 T CA 1.471 63.654 62.100 0.138 0.000 1.135 127 T CB -0.358 68.588 68.868 0.130 0.000 0.869 127 T HN 0.835 nan 8.240 nan 0.000 0.466 128 G N 0.320 109.185 108.800 0.108 0.000 2.788 128 G HA2 0.587 4.547 3.960 0.000 0.000 0.293 128 G HA3 0.587 4.547 3.960 0.000 0.000 0.293 128 G C -0.965 173.957 174.900 0.037 0.000 1.305 128 G CA -0.431 44.723 45.100 0.091 0.000 1.005 128 G HN 0.632 nan 8.290 nan 0.000 0.496 129 S N -0.738 114.961 115.700 -0.001 0.000 2.599 129 S HA 0.801 5.271 4.470 0.000 0.000 0.294 129 S C -0.983 173.574 174.600 -0.071 0.000 1.094 129 S CA -0.899 57.258 58.200 -0.072 0.000 0.931 129 S CB 2.448 65.528 63.200 -0.199 0.000 1.093 129 S HN 0.753 nan 8.310 nan 0.000 0.488 130 N N -0.469 118.183 118.700 -0.079 0.000 2.635 130 N HA 0.295 5.035 4.740 0.000 0.000 0.260 130 N C -2.182 173.325 175.510 -0.004 0.000 1.078 130 N CA -0.332 52.686 53.050 -0.054 0.000 1.012 130 N CB 1.789 40.238 38.487 -0.062 0.000 1.677 130 N HN 0.899 nan 8.380 nan 0.000 0.514 131 C N 4.318 123.649 119.300 0.051 0.000 2.340 131 C HA 0.743 5.203 4.460 0.000 0.000 0.323 131 C C -0.987 174.007 174.990 0.007 0.000 1.260 131 C CA -0.441 58.615 59.018 0.064 0.000 1.464 131 C CB -0.257 27.576 27.740 0.156 0.000 2.156 131 C HN 0.558 nan 8.230 nan 0.000 0.476 132 R N 4.186 124.682 120.500 -0.008 0.000 2.686 132 R HA 0.694 5.034 4.340 0.000 0.000 0.286 132 R C -1.453 174.830 176.300 -0.029 0.000 0.969 132 R CA -0.780 55.304 56.100 -0.026 0.000 0.898 132 R CB 1.900 32.182 30.300 -0.029 0.000 1.183 132 R HN 0.692 nan 8.270 nan 0.000 0.456 133 L N 2.820 124.022 121.223 -0.035 0.000 2.362 133 L HA 0.609 4.949 4.340 0.000 0.000 0.275 133 L C -1.104 175.742 176.870 -0.040 0.000 0.998 133 L CA -0.335 54.476 54.840 -0.048 0.000 0.820 133 L CB 1.442 43.469 42.059 -0.054 0.000 1.270 133 L HN 0.587 nan 8.230 nan 0.000 0.415 134 I N 4.728 125.270 120.570 -0.046 0.000 2.411 134 I HA 0.364 4.534 4.170 0.000 0.000 0.284 134 I C -0.126 175.959 176.117 -0.053 0.000 1.012 134 I CA -0.487 60.790 61.300 -0.040 0.000 1.119 134 I CB 1.358 39.338 38.000 -0.033 0.000 1.261 134 I HN 0.689 nan 8.210 nan 0.000 0.448 135 N N 7.214 125.886 118.700 -0.046 0.000 2.399 135 N HA 0.134 4.874 4.740 0.000 0.000 0.250 135 N C -1.683 173.800 175.510 -0.046 0.000 1.272 135 N CA -0.997 52.023 53.050 -0.051 0.000 0.928 135 N CB 0.623 39.087 38.487 -0.038 0.000 1.158 135 N HN 0.317 nan 8.380 nan 0.000 0.463 136 P HA -0.203 nan 4.420 nan 0.000 0.217 136 P C 0.381 177.663 177.300 -0.030 0.000 1.151 136 P CA 1.287 64.362 63.100 -0.043 0.000 0.849 136 P CB 0.033 31.710 31.700 -0.038 0.000 0.787 137 D N -2.025 118.361 120.400 -0.022 0.000 2.349 137 D HA 0.054 4.694 4.640 0.000 0.000 0.224 137 D C 1.415 177.708 176.300 -0.011 0.000 1.029 137 D CA 0.695 54.686 54.000 -0.014 0.000 0.879 137 D CB -0.846 39.949 40.800 -0.008 0.000 0.906 137 D HN 0.256 nan 8.370 nan 0.000 0.528 138 G N 0.307 109.098 108.800 -0.015 0.000 2.195 138 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 138 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 138 G C 0.400 175.297 174.900 -0.006 0.000 0.984 138 G CA 0.411 45.505 45.100 -0.010 0.000 0.633 138 G HN 0.851 nan 8.290 nan 0.000 0.525 139 S N 0.132 115.827 115.700 -0.007 0.000 2.572 139 S HA 0.612 5.082 4.470 0.000 0.000 0.279 139 S C -0.095 174.500 174.600 -0.008 0.000 1.341 139 S CA 0.203 58.401 58.200 -0.004 0.000 1.043 139 S CB 1.905 65.104 63.200 -0.002 0.000 0.887 139 S HN 0.517 nan 8.310 nan 0.000 0.516 140 E N 0.566 120.765 120.200 -0.002 0.000 2.312 140 E HA 0.675 5.026 4.350 0.000 0.000 0.267 140 E C -1.020 175.579 176.600 -0.002 0.000 0.894 140 E CA -0.806 55.591 56.400 -0.005 0.000 0.773 140 E CB 2.246 31.947 29.700 0.001 0.000 1.241 140 E HN 0.615 nan 8.360 nan 0.000 0.432 141 S N -0.086 115.609 115.700 -0.009 0.000 2.596 141 S HA 0.840 5.310 4.470 0.000 0.000 0.270 141 S C -1.257 173.333 174.600 -0.016 0.000 1.155 141 S CA -0.306 57.891 58.200 -0.005 0.000 0.827 141 S CB 1.845 65.041 63.200 -0.007 0.000 1.130 141 S HN 0.655 nan 8.310 nan 0.000 0.467 142 G N 0.008 108.800 108.800 -0.013 0.000 2.660 142 G HA2 0.621 4.581 3.960 0.000 0.000 0.290 142 G HA3 0.621 4.581 3.960 0.000 0.000 0.290 142 G C -1.658 173.224 174.900 -0.029 0.000 1.432 142 G CA -0.339 44.739 45.100 -0.037 0.000 0.807 142 G HN 0.995 nan 8.290 nan 0.000 0.485 143 C N 0.296 119.569 119.300 -0.044 0.000 2.535 143 C HA 0.916 5.376 4.460 0.000 0.000 0.319 143 C C 1.022 175.964 174.990 -0.079 0.000 1.171 143 C CA 1.418 60.400 59.018 -0.060 0.000 1.394 143 C CB 0.311 27.991 27.740 -0.100 0.000 1.990 143 C HN 2.635 nan 8.230 nan 0.000 0.466 144 G N 3.503 112.210 108.800 -0.155 0.000 2.562 144 G HA2 0.335 4.295 3.960 0.000 0.000 0.250 144 G HA3 0.335 4.295 3.960 0.000 0.000 0.250 144 G C 0.951 175.402 174.900 -0.748 0.000 1.269 144 G CA 0.855 45.818 45.100 -0.229 0.000 0.919 144 G HN 2.767 nan 8.290 nan 0.000 0.574 145 G N -2.299 106.246 108.800 -0.425 0.000 2.147 145 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 145 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 145 G C 0.755 175.363 174.900 -0.487 0.000 1.005 145 G CA 1.245 46.076 45.100 -0.448 0.000 0.713 145 G HN 1.447 nan 8.290 nan 0.000 0.515 146 W N 0.417 121.674 121.300 -0.071 0.000 3.290 146 W HA 0.459 5.119 4.660 0.000 0.000 0.287 146 W C 1.621 178.001 176.519 -0.230 0.000 1.288 146 W CA 0.271 57.517 57.345 -0.166 0.000 1.725 146 W CB 0.405 29.783 29.460 -0.138 0.000 1.103 146 W HN 1.093 nan 8.180 nan 0.000 0.670 147 G N 1.143 109.946 108.800 0.005 0.000 2.760 147 G HA2 -0.405 3.555 3.960 0.000 0.000 0.246 147 G HA3 -0.405 3.555 3.960 0.000 0.000 0.246 147 G C 0.180 175.033 174.900 -0.079 0.000 1.359 147 G CA 0.171 45.237 45.100 -0.056 0.000 0.861 147 G HN 0.576 nan 8.290 nan 0.000 0.541 148 H N -1.542 117.398 119.070 -0.215 0.000 2.524 148 H HA 0.260 4.816 4.556 0.000 0.000 0.282 148 H C 2.292 177.473 175.328 -0.246 0.000 1.016 148 H CA 1.678 57.486 56.048 -0.401 0.000 1.270 148 H CB 0.012 29.187 29.762 -0.980 0.000 1.394 148 H HN 0.339 nan 8.280 nan 0.000 0.568 149 M N -0.373 118.852 119.600 -0.625 0.000 2.556 149 M HA 0.164 4.644 4.480 0.000 0.000 0.245 149 M C 0.701 176.872 176.300 -0.215 0.000 1.128 149 M CA 0.547 55.586 55.300 -0.435 0.000 1.069 149 M CB 0.192 32.501 32.600 -0.485 0.000 1.469 149 M HN 0.526 nan 8.290 nan 0.000 0.494 150 M N -0.971 118.549 119.600 -0.133 0.000 2.541 150 M HA 0.361 4.841 4.480 0.000 0.000 0.429 150 M C 0.189 176.522 176.300 0.055 0.000 1.133 150 M CA 0.115 55.376 55.300 -0.065 0.000 0.902 150 M CB 0.669 33.189 32.600 -0.133 0.000 1.712 150 M HN 0.164 nan 8.290 nan 0.000 0.577 151 G N -1.116 107.746 108.800 0.102 0.000 2.483 151 G HA2 0.140 4.100 3.960 0.000 0.000 0.090 151 G HA3 0.140 4.100 3.960 0.000 0.000 0.090 151 G C -0.878 174.134 174.900 0.187 0.000 0.984 151 G CA 0.013 45.215 45.100 0.169 0.000 1.325 151 G HN -0.032 nan 8.290 nan 0.000 0.561 152 D N 1.225 121.713 120.400 0.147 0.000 2.837 152 D HA -0.102 4.538 4.640 0.000 0.000 0.230 152 D C 0.240 176.566 176.300 0.043 0.000 1.152 152 D CA 1.602 55.676 54.000 0.124 0.000 0.736 152 D CB -0.797 40.118 40.800 0.191 0.000 1.084 152 D HN 0.534 nan 8.370 nan 0.000 0.429 153 E N -0.416 119.703 120.200 -0.135 0.000 2.414 153 E HA 0.402 4.752 4.350 0.000 0.000 0.263 153 E C 1.706 177.888 176.600 -0.696 0.000 1.000 153 E CA 0.982 56.922 56.400 -0.767 0.000 0.914 153 E CB 0.342 29.677 29.700 -0.607 0.000 0.948 153 E HN 0.271 nan 8.360 nan 0.000 0.444 154 G N 2.051 110.259 108.800 -0.988 0.000 2.176 154 G HA2 -0.323 3.638 3.960 0.000 0.000 0.253 154 G HA3 -0.323 3.638 3.960 0.000 0.000 0.253 154 G C 0.461 175.216 174.900 -0.242 0.000 0.979 154 G CA 0.420 45.197 45.100 -0.538 0.000 0.641 154 G HN 0.740 nan 8.290 nan 0.000 0.530 155 S N -0.234 115.427 115.700 -0.065 0.000 2.655 155 S HA 0.788 5.258 4.470 0.000 0.000 0.265 155 S C 1.794 176.459 174.600 0.107 0.000 1.240 155 S CA 0.420 58.636 58.200 0.027 0.000 0.986 155 S CB 1.631 64.905 63.200 0.125 0.000 0.985 155 S HN 1.611 nan 8.310 nan 0.000 0.562 156 A N 0.205 123.079 122.820 0.091 0.000 1.902 156 A HA -0.028 4.292 4.320 0.000 0.000 0.217 156 A C 1.967 179.658 177.584 0.179 0.000 1.181 156 A CA 1.651 53.739 52.037 0.086 0.000 0.623 156 A CB -1.520 17.528 19.000 0.080 0.000 0.818 156 A HN 1.000 nan 8.150 nan 0.000 0.443 157 Y N -1.379 119.038 120.300 0.195 0.000 2.128 157 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 157 Y C 2.198 178.313 175.900 0.358 0.000 1.154 157 Y CA 2.210 60.496 58.100 0.310 0.000 1.149 157 Y CB -0.552 38.080 38.460 0.287 0.000 0.976 157 Y HN 0.510 nan 8.280 nan 0.000 0.505 158 W N 0.734 122.155 121.300 0.202 0.000 2.358 158 W HA -0.218 4.442 4.660 0.000 0.000 0.303 158 W C 2.044 178.568 176.519 0.007 0.000 1.208 158 W CA 2.477 59.888 57.345 0.109 0.000 1.274 158 W CB -0.427 29.091 29.460 0.097 0.000 1.138 158 W HN 0.125 nan 8.180 nan 0.000 0.515 159 I N 0.498 121.152 120.570 0.140 0.000 2.179 159 I HA -0.328 3.842 4.170 0.000 0.000 0.242 159 I C 2.629 178.629 176.117 -0.195 0.000 1.088 159 I CA 1.553 62.767 61.300 -0.143 0.000 1.357 159 I CB -1.070 36.774 38.000 -0.261 0.000 1.051 159 I HN 0.077 nan 8.210 nan 0.000 0.409 160 A N -0.090 122.665 122.820 -0.109 0.000 1.877 160 A HA -0.292 4.028 4.320 0.000 0.000 0.216 160 A C 2.366 179.976 177.584 0.043 0.000 1.186 160 A CA 1.830 53.833 52.037 -0.057 0.000 0.620 160 A CB -1.043 17.906 19.000 -0.086 0.000 0.822 160 A HN 0.512 nan 8.150 nan 0.000 0.443 161 H N -0.683 118.338 119.070 -0.083 0.000 2.357 161 H HA -0.089 4.467 4.556 0.000 0.000 0.301 161 H C 2.064 177.273 175.328 -0.200 0.000 1.082 161 H CA 1.778 57.772 56.048 -0.089 0.000 1.342 161 H CB -0.023 29.522 29.762 -0.361 0.000 1.389 161 H HN 0.422 nan 8.280 nan 0.000 0.511 162 Q N 0.357 119.984 119.800 -0.288 0.000 2.096 162 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 162 Q C 2.483 178.370 176.000 -0.189 0.000 0.982 162 Q CA 1.256 56.836 55.803 -0.371 0.000 0.850 162 Q CB -0.527 27.782 28.738 -0.714 0.000 0.901 162 Q HN 0.541 nan 8.270 nan 0.000 0.422 163 A N 0.251 122.998 122.820 -0.123 0.000 1.877 163 A HA -0.127 4.193 4.320 0.000 0.000 0.216 163 A C 2.450 180.074 177.584 0.066 0.000 1.186 163 A CA 1.640 53.678 52.037 0.001 0.000 0.620 163 A CB -0.700 18.305 19.000 0.008 0.000 0.822 163 A HN 0.212 nan 8.150 nan 0.000 0.443 164 V N 0.310 120.259 119.914 0.058 0.000 2.307 164 V HA -0.231 3.889 4.120 0.000 0.000 0.245 164 V C 2.580 178.653 176.094 -0.035 0.000 1.045 164 V CA 2.413 64.724 62.300 0.018 0.000 1.024 164 V CB -0.650 31.123 31.823 -0.083 0.000 0.651 164 V HN 0.614 nan 8.190 nan 0.000 0.449 165 K N 0.730 120.993 120.400 -0.230 0.000 2.063 165 K HA -0.134 4.186 4.320 0.000 0.000 0.208 165 K C 1.813 178.410 176.600 -0.006 0.000 1.048 165 K CA 1.753 57.926 56.287 -0.190 0.000 0.928 165 K CB -0.673 31.675 32.500 -0.254 0.000 0.713 165 K HN 0.446 nan 8.250 nan 0.000 0.442 166 I N -0.163 120.402 120.570 -0.009 0.000 2.208 166 I HA -0.280 3.890 4.170 0.000 0.000 0.245 166 I C 2.052 178.197 176.117 0.047 0.000 1.097 166 I CA 0.980 62.292 61.300 0.019 0.000 1.363 166 I CB -0.205 37.802 38.000 0.012 0.000 1.051 166 I HN -0.047 nan 8.210 nan 0.000 0.413 167 V N 0.460 120.415 119.914 0.068 0.000 2.287 167 V HA -0.304 3.816 4.120 0.000 0.000 0.248 167 V C 2.267 178.407 176.094 0.076 0.000 1.053 167 V CA 2.006 64.337 62.300 0.051 0.000 1.027 167 V CB -0.664 31.171 31.823 0.021 0.000 0.646 167 V HN 0.225 nan 8.190 nan 0.000 0.447 168 F N 0.692 120.607 119.950 -0.060 0.000 2.102 168 F HA -0.155 4.372 4.527 0.000 0.000 0.298 168 F C 2.316 178.101 175.800 -0.024 0.000 1.105 168 F CA 1.892 59.869 58.000 -0.039 0.000 1.239 168 F CB -0.675 38.297 39.000 -0.047 0.000 0.991 168 F HN 0.215 nan 8.300 nan 0.000 0.474 169 D N -0.960 119.540 120.400 0.167 0.000 2.144 169 D HA -0.154 4.486 4.640 0.000 0.000 0.199 169 D C 2.449 178.773 176.300 0.040 0.000 0.984 169 D CA 1.384 55.435 54.000 0.085 0.000 0.834 169 D CB -0.661 40.175 40.800 0.060 0.000 0.955 169 D HN 0.149 nan 8.370 nan 0.000 0.465 170 S N -0.131 115.585 115.700 0.026 0.000 2.348 170 S HA -0.108 4.362 4.470 0.000 0.000 0.221 170 S C 2.101 176.696 174.600 -0.008 0.000 1.033 170 S CA 0.759 58.959 58.200 0.001 0.000 1.010 170 S CB -0.301 62.895 63.200 -0.007 0.000 0.891 170 S HN 0.181 nan 8.310 nan 0.000 0.442 171 I N 1.288 121.845 120.570 -0.023 0.000 2.286 171 I HA -0.144 4.026 4.170 0.000 0.000 0.248 171 I C 1.849 177.949 176.117 -0.028 0.000 1.115 171 I CA 1.297 62.573 61.300 -0.040 0.000 1.392 171 I CB -0.369 37.580 38.000 -0.086 0.000 1.065 171 I HN 0.252 nan 8.210 nan 0.000 0.418 172 D N 0.466 120.858 120.400 -0.013 0.000 2.312 172 D HA -0.132 4.508 4.640 0.000 0.000 0.211 172 D C 0.926 177.230 176.300 0.006 0.000 0.964 172 D CA 0.600 54.601 54.000 0.002 0.000 0.877 172 D CB -0.234 40.586 40.800 0.032 0.000 0.924 172 D HN 0.199 nan 8.370 nan 0.000 0.515 173 N N -0.943 117.759 118.700 0.004 0.000 2.782 173 N HA -0.208 4.532 4.740 0.000 0.000 0.251 173 N C 0.730 176.246 175.510 0.009 0.000 1.101 173 N CA 0.298 53.349 53.050 0.003 0.000 0.764 173 N CB -1.315 37.172 38.487 0.000 0.000 1.122 173 N HN 0.219 nan 8.380 nan 0.000 0.561 174 L N 0.184 121.417 121.223 0.017 0.000 2.162 174 L HA 0.368 4.708 4.340 0.000 0.000 0.205 174 L C 0.569 177.449 176.870 0.017 0.000 1.086 174 L CA 1.760 56.613 54.840 0.021 0.000 0.778 174 L CB 0.037 42.117 42.059 0.034 0.000 0.928 174 L HN 0.349 nan 8.230 nan 0.000 0.446 175 E N -0.780 119.429 120.200 0.014 0.000 2.321 175 E HA 0.533 4.883 4.350 0.000 0.000 0.281 175 E C -1.185 175.412 176.600 -0.006 0.000 0.910 175 E CA -0.355 56.049 56.400 0.006 0.000 0.770 175 E CB 1.559 31.267 29.700 0.013 0.000 1.225 175 E HN 0.212 nan 8.360 nan 0.000 0.417 176 A N 2.626 125.435 122.820 -0.018 0.000 2.477 176 A HA 0.570 4.890 4.320 0.000 0.000 0.246 176 A C 0.324 177.875 177.584 -0.056 0.000 1.078 176 A CA 0.423 52.439 52.037 -0.035 0.000 0.770 176 A CB 0.408 19.383 19.000 -0.042 0.000 1.011 176 A HN 0.650 nan 8.150 nan 0.000 0.494 177 A N 3.949 126.731 122.820 -0.063 0.000 2.425 177 A HA 0.511 4.831 4.320 0.000 0.000 0.242 177 A C -0.616 176.856 177.584 -0.186 0.000 1.077 177 A CA -0.747 51.234 52.037 -0.094 0.000 0.781 177 A CB -0.214 18.750 19.000 -0.059 0.000 1.020 177 A HN 0.724 nan 8.150 nan 0.000 0.494 178 P HA -0.038 nan 4.420 nan 0.000 0.221 178 P C 0.099 176.935 177.300 -0.774 0.000 1.150 178 P CA 1.434 64.191 63.100 -0.571 0.000 0.800 178 P CB 0.093 31.216 31.700 -0.962 0.000 0.787 179 H N -1.536 117.404 119.070 -0.217 0.000 2.977 179 H HA 0.210 4.766 4.556 0.000 0.000 0.350 179 H C -0.920 174.369 175.328 -0.065 0.000 1.238 179 H CA -0.959 55.020 56.048 -0.116 0.000 1.124 179 H CB 0.883 30.589 29.762 -0.095 0.000 1.866 179 H HN -0.103 nan 8.280 nan 0.000 0.550 180 D N 1.086 121.554 120.400 0.113 0.000 2.493 180 D HA -0.005 4.635 4.640 0.000 0.000 0.240 180 D C 1.471 177.809 176.300 0.064 0.000 1.142 180 D CA 0.057 54.094 54.000 0.060 0.000 0.872 180 D CB 0.517 41.350 40.800 0.055 0.000 1.173 180 D HN 0.509 nan 8.370 nan 0.000 0.467 181 I N 0.994 121.586 120.570 0.036 0.000 3.812 181 I HA 0.305 4.475 4.170 0.000 0.000 0.320 181 I C 1.631 177.762 176.117 0.022 0.000 1.276 181 I CA -0.308 61.010 61.300 0.030 0.000 1.164 181 I CB -0.034 37.966 38.000 -0.001 0.000 1.009 181 I HN 0.433 nan 8.210 nan 0.000 0.431 182 G N 1.763 110.587 108.800 0.041 0.000 2.459 182 G HA2 -0.364 3.596 3.960 0.000 0.000 0.217 182 G HA3 -0.364 3.596 3.960 0.000 0.000 0.217 182 G C 1.476 176.393 174.900 0.029 0.000 1.183 182 G CA 1.334 46.454 45.100 0.033 0.000 0.776 182 G HN 0.583 nan 8.290 nan 0.000 0.552 183 Y N 1.126 121.421 120.300 -0.009 0.000 2.145 183 Y HA -0.122 4.428 4.550 0.000 0.000 0.286 183 Y C 2.827 178.727 175.900 -0.001 0.000 1.145 183 Y CA 1.880 59.974 58.100 -0.011 0.000 1.148 183 Y CB -0.418 38.029 38.460 -0.022 0.000 0.981 183 Y HN 0.033 nan 8.280 nan 0.000 0.507 184 V N 1.235 121.097 119.914 -0.086 0.000 2.427 184 V HA -0.276 3.844 4.120 0.000 0.000 0.248 184 V C 2.466 178.484 176.094 -0.127 0.000 1.051 184 V CA 2.235 64.470 62.300 -0.107 0.000 1.048 184 V CB -0.713 31.153 31.823 0.072 0.000 0.666 184 V HN 0.387 nan 8.190 nan 0.000 0.456 185 K N -0.037 120.260 120.400 -0.171 0.000 2.026 185 K HA -0.291 4.029 4.320 0.000 0.000 0.208 185 K C 2.306 178.619 176.600 -0.477 0.000 1.048 185 K CA 2.024 58.102 56.287 -0.348 0.000 0.929 185 K CB -0.143 32.188 32.500 -0.283 0.000 0.713 185 K HN 0.353 nan 8.250 nan 0.000 0.439 186 Q N 0.596 120.235 119.800 -0.269 0.000 2.124 186 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 186 Q C 1.714 177.653 176.000 -0.101 0.000 0.977 186 Q CA 1.959 57.682 55.803 -0.134 0.000 0.850 186 Q CB -0.408 28.288 28.738 -0.069 0.000 0.901 186 Q HN 0.413 nan 8.270 nan 0.000 0.429 187 A N 0.237 122.908 122.820 -0.249 0.000 1.933 187 A HA -0.174 4.146 4.320 0.000 0.000 0.218 187 A C 2.162 179.893 177.584 0.246 0.000 1.175 187 A CA 1.634 53.625 52.037 -0.077 0.000 0.628 187 A CB -0.664 18.119 19.000 -0.362 0.000 0.814 187 A HN 0.577 nan 8.150 nan 0.000 0.444 188 M N -1.461 118.200 119.600 0.102 0.000 2.086 188 M HA -0.120 4.360 4.480 0.000 0.000 0.261 188 M C 1.729 178.111 176.300 0.138 0.000 1.067 188 M CA 1.892 57.111 55.300 -0.136 0.000 1.116 188 M CB -0.250 32.170 32.600 -0.300 0.000 1.348 188 M HN 0.370 nan 8.290 nan 0.000 0.407 189 F N -0.351 119.658 119.950 0.098 0.000 2.171 189 F HA -0.242 4.285 4.527 0.000 0.000 0.300 189 F C 2.686 178.559 175.800 0.122 0.000 1.090 189 F CA 1.516 59.573 58.000 0.095 0.000 1.293 189 F CB -1.749 37.284 39.000 0.055 0.000 1.013 189 F HN 0.420 nan 8.300 nan 0.000 0.486 190 H N -1.307 117.895 119.070 0.220 0.000 2.326 190 H HA -0.244 4.312 4.556 0.000 0.000 0.301 190 H C 2.324 177.702 175.328 0.084 0.000 1.081 190 H CA 2.117 58.242 56.048 0.128 0.000 1.334 190 H CB -0.730 29.092 29.762 0.100 0.000 1.385 190 H HN 0.307 nan 8.280 nan 0.000 0.504 191 Y N 0.439 120.731 120.300 -0.013 0.000 2.163 191 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 191 Y C 1.943 177.584 175.900 -0.432 0.000 1.136 191 Y CA 1.797 59.747 58.100 -0.250 0.000 1.147 191 Y CB -0.621 37.703 38.460 -0.228 0.000 0.987 191 Y HN 0.065 nan 8.280 nan 0.000 0.509 192 F N 0.481 120.347 119.950 -0.140 0.000 2.661 192 F HA 0.000 4.527 4.527 0.000 0.000 0.298 192 F C 0.742 176.437 175.800 -0.175 0.000 1.137 192 F CA 0.715 58.559 58.000 -0.259 0.000 1.454 192 F CB -0.301 38.605 39.000 -0.157 0.000 1.103 192 F HN -0.012 nan 8.300 nan 0.000 0.577 193 Q N 0.677 120.485 119.800 0.013 0.000 2.453 193 Q HA -0.164 4.176 4.340 0.000 0.000 0.330 193 Q C -0.583 175.465 176.000 0.080 0.000 1.417 193 Q CA 0.858 56.668 55.803 0.011 0.000 0.902 193 Q CB -2.028 26.669 28.738 -0.068 0.000 1.154 193 Q HN 0.374 nan 8.270 nan 0.000 0.395 194 V N -3.724 116.264 119.914 0.124 0.000 3.078 194 V HA 0.734 4.854 4.120 0.000 0.000 0.311 194 V C -2.169 173.842 176.094 -0.138 0.000 1.138 194 V CA -1.528 60.805 62.300 0.055 0.000 1.007 194 V CB 2.361 34.266 31.823 0.137 0.000 1.045 194 V HN -0.052 nan 8.190 nan 0.000 0.432 195 P HA 0.243 nan 4.420 nan 0.000 0.252 195 P C -0.532 176.182 177.300 -0.976 0.000 1.218 195 P CA 0.881 63.637 63.100 -0.574 0.000 0.807 195 P CB 0.088 31.608 31.700 -0.299 0.000 1.072 196 D N -2.684 117.375 120.400 -0.569 0.000 2.615 196 D HA 0.191 4.831 4.640 0.000 0.000 0.267 196 D C 0.907 177.216 176.300 0.015 0.000 1.236 196 D CA -0.931 52.889 54.000 -0.301 0.000 0.839 196 D CB 0.678 41.364 40.800 -0.190 0.000 1.380 196 D HN -0.354 nan 8.370 nan 0.000 0.433 197 R N -0.751 119.744 120.500 -0.007 0.000 2.091 197 R HA -0.065 4.275 4.340 0.000 0.000 0.238 197 R C 1.892 178.233 176.300 0.068 0.000 1.136 197 R CA 0.995 57.016 56.100 -0.132 0.000 0.959 197 R CB -0.500 29.391 30.300 -0.681 0.000 0.856 197 R HN 0.355 nan 8.270 nan 0.000 0.437 198 L N 0.609 121.849 121.223 0.029 0.000 2.127 198 L HA -0.065 4.275 4.340 0.000 0.000 0.211 198 L C 2.065 178.988 176.870 0.087 0.000 1.089 198 L CA 2.016 56.898 54.840 0.070 0.000 0.757 198 L CB -0.915 41.159 42.059 0.024 0.000 0.899 198 L HN 0.203 nan 8.230 nan 0.000 0.434 199 G N -0.542 108.298 108.800 0.067 0.000 2.443 199 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 199 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 199 G C 1.484 176.475 174.900 0.152 0.000 1.131 199 G CA 0.674 45.825 45.100 0.084 0.000 0.775 199 G HN 0.383 nan 8.290 nan 0.000 0.547 200 I N 0.812 121.484 120.570 0.171 0.000 2.493 200 I HA -0.020 4.150 4.170 0.000 0.000 0.254 200 I C 2.653 178.862 176.117 0.154 0.000 1.160 200 I CA 0.631 62.013 61.300 0.137 0.000 1.445 200 I CB -0.747 37.308 38.000 0.093 0.000 1.086 200 I HN 0.198 nan 8.210 nan 0.000 0.433 201 L N 0.078 121.409 121.223 0.179 0.000 2.083 201 L HA -0.222 4.118 4.340 0.000 0.000 0.209 201 L C 2.577 179.564 176.870 0.195 0.000 1.083 201 L CA 1.574 56.544 54.840 0.218 0.000 0.752 201 L CB -0.940 41.282 42.059 0.272 0.000 0.899 201 L HN 0.245 nan 8.230 nan 0.000 0.433 202 T N -1.637 112.959 114.554 0.070 0.000 2.881 202 T HA -0.177 4.173 4.350 0.000 0.000 0.270 202 T C 1.754 176.408 174.700 -0.076 0.000 1.068 202 T CA 1.066 63.155 62.100 -0.018 0.000 1.131 202 T CB -0.230 68.561 68.868 -0.127 0.000 0.871 202 T HN 0.373 nan 8.240 nan 0.000 0.479 203 H N 0.317 119.487 119.070 0.167 0.000 2.546 203 H HA 0.167 4.723 4.556 0.000 0.000 0.277 203 H C 1.939 177.421 175.328 0.257 0.000 1.004 203 H CA 0.685 56.878 56.048 0.243 0.000 1.231 203 H CB 0.026 29.985 29.762 0.328 0.000 1.382 203 H HN 0.403 nan 8.280 nan 0.000 0.580 204 L N -0.938 120.322 121.223 0.061 0.000 2.416 204 L HA 0.008 4.348 4.340 0.000 0.000 0.216 204 L C 1.093 177.546 176.870 -0.695 0.000 1.098 204 L CA 0.361 54.971 54.840 -0.384 0.000 0.840 204 L CB 0.058 41.645 42.059 -0.787 0.000 0.981 204 L HN 0.084 nan 8.230 nan 0.000 0.462 205 Y N -1.146 119.207 120.300 0.089 0.000 2.710 205 Y HA 0.245 4.795 4.550 0.000 0.000 0.117 205 Y C 2.281 178.245 175.900 0.107 0.000 0.875 205 Y CA -0.608 57.522 58.100 0.050 0.000 1.795 205 Y CB -0.417 38.051 38.460 0.013 0.000 1.154 205 Y HN -0.322 nan 8.280 nan 0.000 0.308 206 R N 0.765 121.411 120.500 0.242 0.000 2.120 206 R HA -0.083 4.257 4.340 0.000 0.000 0.234 206 R C 0.125 176.514 176.300 0.149 0.000 1.123 206 R CA 1.447 57.644 56.100 0.162 0.000 0.975 206 R CB -0.610 29.756 30.300 0.110 0.000 0.866 206 R HN 0.535 nan 8.270 nan 0.000 0.446 207 D N -0.258 120.227 120.400 0.141 0.000 2.388 207 D HA 0.006 4.646 4.640 0.000 0.000 0.221 207 D C -0.117 176.312 176.300 0.216 0.000 1.133 207 D CA -0.300 53.782 54.000 0.138 0.000 0.831 207 D CB -0.263 40.574 40.800 0.061 0.000 0.962 207 D HN -0.033 nan 8.370 nan 0.000 0.502 208 F N 2.566 122.568 119.950 0.088 0.000 2.578 208 F HA 0.061 4.588 4.527 0.000 0.000 0.376 208 F C 0.373 176.233 175.800 0.100 0.000 1.085 208 F CA 0.105 58.155 58.000 0.084 0.000 1.260 208 F CB 0.529 39.519 39.000 -0.016 0.000 1.095 208 F HN -0.205 nan 8.300 nan 0.000 0.573 209 D N 6.084 126.083 120.400 -0.669 0.000 2.855 209 D HA 0.091 4.731 4.640 0.000 0.000 0.241 209 D C 0.309 176.119 176.300 -0.817 0.000 1.277 209 D CA -0.450 53.187 54.000 -0.604 0.000 0.918 209 D CB 1.785 42.480 40.800 -0.174 0.000 1.462 209 D HN 0.736 nan 8.370 nan 0.000 0.559 210 K N 2.176 122.098 120.400 -0.798 0.000 2.103 210 K HA -0.158 4.162 4.320 0.000 0.000 0.207 210 K C 1.893 178.481 176.600 -0.020 0.000 1.048 210 K CA 1.482 57.529 56.287 -0.400 0.000 0.930 210 K CB -0.067 32.325 32.500 -0.181 0.000 0.716 210 K HN 0.514 nan 8.250 nan 0.000 0.444 211 C N 0.783 120.061 119.300 -0.037 0.000 2.466 211 C HA 0.055 4.515 4.460 0.000 0.000 0.278 211 C C 2.526 177.562 174.990 0.077 0.000 1.288 211 C CA 0.573 59.618 59.018 0.045 0.000 1.722 211 C CB -0.729 27.026 27.740 0.025 0.000 2.017 211 C HN 0.462 nan 8.230 nan 0.000 0.488 212 R N -0.814 119.713 120.500 0.045 0.000 2.081 212 R HA -0.085 4.255 4.340 0.000 0.000 0.235 212 R C 2.130 178.543 176.300 0.189 0.000 1.131 212 R CA 1.944 58.093 56.100 0.082 0.000 0.960 212 R CB -0.733 29.591 30.300 0.040 0.000 0.856 212 R HN 0.646 nan 8.270 nan 0.000 0.436 213 F N 1.287 121.301 119.950 0.107 0.000 2.113 213 F HA -0.108 4.419 4.527 0.000 0.000 0.297 213 F C 2.320 178.248 175.800 0.212 0.000 1.103 213 F CA 1.450 59.611 58.000 0.268 0.000 1.248 213 F CB -0.259 38.953 39.000 0.353 0.000 0.999 213 F HN -0.019 nan 8.300 nan 0.000 0.475 214 A N 0.103 123.137 122.820 0.357 0.000 2.019 214 A HA -0.040 4.280 4.320 0.000 0.000 0.219 214 A C 2.377 179.983 177.584 0.037 0.000 1.164 214 A CA 1.349 53.525 52.037 0.230 0.000 0.644 214 A CB -1.806 17.378 19.000 0.306 0.000 0.805 214 A HN 0.499 nan 8.150 nan 0.000 0.449 215 G N -1.446 107.373 108.800 0.031 0.000 2.501 215 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 215 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 215 G C 1.222 175.894 174.900 -0.380 0.000 1.114 215 G CA 0.947 46.033 45.100 -0.023 0.000 0.757 215 G HN 0.489 nan 8.290 nan 0.000 0.559 216 F N 0.998 120.390 119.950 -0.931 0.000 2.269 216 F HA -0.077 4.450 4.527 0.000 0.000 0.301 216 F C 2.478 177.943 175.800 -0.559 0.000 1.082 216 F CA 0.317 57.555 58.000 -1.269 0.000 1.360 216 F CB -0.759 37.631 39.000 -1.018 0.000 1.041 216 F HN 0.237 nan 8.300 nan 0.000 0.512 217 C N 1.257 120.329 119.300 -0.379 0.000 2.396 217 C HA -0.249 4.211 4.460 0.000 0.000 0.277 217 C C 3.085 177.971 174.990 -0.174 0.000 1.231 217 C CA 1.745 60.610 59.018 -0.255 0.000 1.775 217 C CB -1.378 26.310 27.740 -0.087 0.000 2.036 217 C HN 0.622 nan 8.230 nan 0.000 0.484 218 R N 0.251 120.650 120.500 -0.168 0.000 2.105 218 R HA -0.125 4.215 4.340 0.000 0.000 0.239 218 R C 2.115 178.354 176.300 -0.102 0.000 1.135 218 R CA 1.497 57.546 56.100 -0.084 0.000 0.967 218 R CB -0.176 30.102 30.300 -0.036 0.000 0.861 218 R HN 0.437 nan 8.270 nan 0.000 0.442 219 K N 0.402 120.673 120.400 -0.215 0.000 2.217 219 K HA -0.060 4.260 4.320 0.000 0.000 0.202 219 K C 1.971 178.527 176.600 -0.074 0.000 1.051 219 K CA 0.731 56.943 56.287 -0.125 0.000 0.952 219 K CB -0.052 32.342 32.500 -0.176 0.000 0.736 219 K HN 0.277 nan 8.250 nan 0.000 0.453 220 I N 0.889 121.327 120.570 -0.220 0.000 2.333 220 I HA -0.091 4.079 4.170 0.000 0.000 0.246 220 I C 2.361 178.522 176.117 0.073 0.000 1.106 220 I CA 0.810 62.091 61.300 -0.032 0.000 1.411 220 I CB -1.552 36.404 38.000 -0.074 0.000 1.082 220 I HN -0.048 nan 8.210 nan 0.000 0.420 221 A N 1.027 123.872 122.820 0.042 0.000 1.883 221 A HA -0.231 4.089 4.320 0.000 0.000 0.217 221 A C 2.275 179.705 177.584 -0.257 0.000 1.186 221 A CA 1.825 53.682 52.037 -0.300 0.000 0.624 221 A CB -0.728 18.153 19.000 -0.198 0.000 0.822 221 A HN 0.471 nan 8.150 nan 0.000 0.444 222 E N -0.827 119.292 120.200 -0.134 0.000 2.038 222 E HA -0.143 4.207 4.350 0.000 0.000 0.195 222 E C 2.193 178.664 176.600 -0.215 0.000 1.000 222 E CA 0.908 57.236 56.400 -0.120 0.000 0.803 222 E CB -0.466 29.223 29.700 -0.018 0.000 0.750 222 E HN 0.611 nan 8.360 nan 0.000 0.448 223 G N 1.144 109.784 108.800 -0.266 0.000 2.446 223 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 223 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 223 G C 1.698 176.335 174.900 -0.439 0.000 1.168 223 G CA 1.066 45.734 45.100 -0.719 0.000 0.771 223 G HN 0.365 nan 8.290 nan 0.000 0.551 224 A N 0.408 123.058 122.820 -0.284 0.000 1.902 224 A HA -0.100 4.220 4.320 0.000 0.000 0.217 224 A C 2.346 179.776 177.584 -0.256 0.000 1.181 224 A CA 2.026 53.913 52.037 -0.251 0.000 0.623 224 A CB -0.501 18.325 19.000 -0.290 0.000 0.818 224 A HN 0.456 nan 8.150 nan 0.000 0.443 225 Q N -0.629 119.011 119.800 -0.267 0.000 2.112 225 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 225 Q C 2.026 177.915 176.000 -0.184 0.000 0.987 225 Q CA 1.922 57.597 55.803 -0.212 0.000 0.858 225 Q CB -0.207 28.419 28.738 -0.186 0.000 0.905 225 Q HN 0.787 nan 8.270 nan 0.000 0.420 226 Q N -1.354 118.315 119.800 -0.218 0.000 2.444 226 Q HA 0.067 4.407 4.340 0.000 0.000 0.206 226 Q C 0.764 176.647 176.000 -0.196 0.000 0.948 226 Q CA 0.522 56.203 55.803 -0.203 0.000 0.946 226 Q CB 0.676 29.264 28.738 -0.251 0.000 1.027 226 Q HN 0.548 nan 8.270 nan 0.000 0.513 227 G N 1.426 110.105 108.800 -0.202 0.000 2.184 227 G HA2 -0.243 3.717 3.960 0.000 0.000 0.206 227 G HA3 -0.243 3.717 3.960 0.000 0.000 0.206 227 G C -0.361 174.434 174.900 -0.175 0.000 0.995 227 G CA -0.099 44.903 45.100 -0.163 0.000 0.651 227 G HN 0.403 nan 8.290 nan 0.000 0.511 228 D N 0.954 121.214 120.400 -0.234 0.000 2.401 228 D HA 0.429 5.069 4.640 0.000 0.000 0.254 228 D C -0.130 176.072 176.300 -0.163 0.000 1.192 228 D CA -1.237 52.640 54.000 -0.204 0.000 0.885 228 D CB 1.094 41.718 40.800 -0.293 0.000 1.147 228 D HN 0.130 nan 8.370 nan 0.000 0.478 229 P HA -0.165 nan 4.420 nan 0.000 0.215 229 P C 1.448 178.553 177.300 -0.326 0.000 1.157 229 P CA 0.443 63.321 63.100 -0.370 0.000 0.868 229 P CB 0.103 31.481 31.700 -0.537 0.000 0.788 230 L N -0.455 120.706 121.223 -0.103 0.000 1.989 230 L HA -0.167 4.173 4.340 0.000 0.000 0.211 230 L C 2.200 179.163 176.870 0.155 0.000 1.071 230 L CA 2.087 56.988 54.840 0.103 0.000 0.749 230 L CB -1.446 40.690 42.059 0.128 0.000 0.890 230 L HN -0.125 nan 8.230 nan 0.000 0.431 231 S N -0.513 115.242 115.700 0.093 0.000 2.370 231 S HA -0.217 4.254 4.470 0.000 0.000 0.226 231 S C 2.006 176.697 174.600 0.152 0.000 1.033 231 S CA 1.562 59.832 58.200 0.116 0.000 1.011 231 S CB -0.381 62.832 63.200 0.022 0.000 0.852 231 S HN 0.437 nan 8.310 nan 0.000 0.457 232 R N -0.333 120.197 120.500 0.050 0.000 2.081 232 R HA -0.113 4.227 4.340 0.000 0.000 0.235 232 R C 2.257 178.643 176.300 0.142 0.000 1.131 232 R CA 1.640 57.769 56.100 0.049 0.000 0.960 232 R CB -0.496 29.777 30.300 -0.045 0.000 0.856 232 R HN 0.540 nan 8.270 nan 0.000 0.436 233 Y N 1.332 121.654 120.300 0.037 0.000 2.128 233 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 233 Y C 1.905 177.884 175.900 0.131 0.000 1.154 233 Y CA 1.624 59.788 58.100 0.107 0.000 1.149 233 Y CB -0.158 38.420 38.460 0.197 0.000 0.976 233 Y HN -0.050 nan 8.280 nan 0.000 0.505 234 I N -1.018 119.681 120.570 0.215 0.000 2.286 234 I HA -0.298 3.872 4.170 0.000 0.000 0.248 234 I C 1.892 178.014 176.117 0.010 0.000 1.115 234 I CA 1.304 62.647 61.300 0.070 0.000 1.392 234 I CB -0.488 37.548 38.000 0.060 0.000 1.065 234 I HN 0.156 nan 8.210 nan 0.000 0.418 235 F N 0.751 120.704 119.950 0.006 0.000 2.234 235 F HA -0.131 4.396 4.527 0.000 0.000 0.299 235 F C 2.706 178.483 175.800 -0.038 0.000 1.087 235 F CA 1.286 59.278 58.000 -0.013 0.000 1.340 235 F CB -0.344 38.623 39.000 -0.055 0.000 1.031 235 F HN -0.104 nan 8.300 nan 0.000 0.500 236 R N 0.589 121.140 120.500 0.086 0.000 2.083 236 R HA -0.163 4.177 4.340 0.000 0.000 0.237 236 R C 2.195 178.467 176.300 -0.047 0.000 1.137 236 R CA 1.370 57.467 56.100 -0.005 0.000 0.951 236 R CB -0.052 30.222 30.300 -0.044 0.000 0.851 236 R HN 0.014 nan 8.270 nan 0.000 0.434 237 K N 0.182 120.517 120.400 -0.108 0.000 2.097 237 K HA -0.063 4.257 4.320 0.000 0.000 0.205 237 K C 1.989 178.594 176.600 0.007 0.000 1.050 237 K CA 1.247 57.511 56.287 -0.037 0.000 0.938 237 K CB -0.343 32.154 32.500 -0.006 0.000 0.718 237 K HN 0.267 nan 8.250 nan 0.000 0.442 238 A N 1.228 124.074 122.820 0.043 0.000 1.883 238 A HA -0.106 4.214 4.320 0.000 0.000 0.217 238 A C 2.509 180.006 177.584 -0.146 0.000 1.186 238 A CA 2.184 54.132 52.037 -0.149 0.000 0.624 238 A CB -1.232 17.674 19.000 -0.157 0.000 0.822 238 A HN 0.373 nan 8.150 nan 0.000 0.444 239 G N -0.484 108.301 108.800 -0.026 0.000 2.476 239 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 239 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 239 G C 1.432 176.412 174.900 0.134 0.000 1.164 239 G CA 1.087 46.248 45.100 0.102 0.000 0.768 239 G HN 0.666 nan 8.290 nan 0.000 0.560 240 E N -0.423 119.793 120.200 0.028 0.000 2.058 240 E HA -0.136 4.214 4.350 0.000 0.000 0.194 240 E C 2.687 179.270 176.600 -0.029 0.000 0.997 240 E CA 1.026 57.422 56.400 -0.007 0.000 0.801 240 E CB -0.174 29.513 29.700 -0.022 0.000 0.746 240 E HN 0.266 nan 8.360 nan 0.000 0.450 241 M N 0.336 119.878 119.600 -0.098 0.000 2.117 241 M HA -0.134 4.346 4.480 0.000 0.000 0.262 241 M C 2.371 178.692 176.300 0.035 0.000 1.065 241 M CA 1.318 56.547 55.300 -0.119 0.000 1.114 241 M CB -0.848 31.491 32.600 -0.434 0.000 1.361 241 M HN 0.157 nan 8.290 nan 0.000 0.408 242 L N -0.971 120.248 121.223 -0.007 0.000 2.046 242 L HA -0.125 4.215 4.340 0.000 0.000 0.208 242 L C 2.613 179.648 176.870 0.275 0.000 1.077 242 L CA 1.324 56.228 54.840 0.106 0.000 0.747 242 L CB -1.410 40.735 42.059 0.142 0.000 0.896 242 L HN 0.368 nan 8.230 nan 0.000 0.432 243 G N -0.122 108.744 108.800 0.109 0.000 2.440 243 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 243 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 243 G C 1.740 176.562 174.900 -0.130 0.000 1.154 243 G CA 0.474 45.344 45.100 -0.384 0.000 0.767 243 G HN 0.287 nan 8.290 nan 0.000 0.552 244 R N -0.724 119.765 120.500 -0.018 0.000 2.120 244 R HA -0.053 4.287 4.340 0.000 0.000 0.234 244 R C 2.302 178.612 176.300 0.017 0.000 1.123 244 R CA 1.207 57.303 56.100 -0.007 0.000 0.975 244 R CB -0.356 29.934 30.300 -0.016 0.000 0.866 244 R HN 0.450 nan 8.270 nan 0.000 0.446 245 H N 0.279 119.330 119.070 -0.032 0.000 2.353 245 H HA -0.068 4.488 4.556 0.000 0.000 0.300 245 H C 1.947 177.268 175.328 -0.011 0.000 1.090 245 H CA 1.350 57.390 56.048 -0.012 0.000 1.327 245 H CB 0.039 29.807 29.762 0.010 0.000 1.383 245 H HN 0.047 nan 8.280 nan 0.000 0.508 246 I N -0.187 120.455 120.570 0.119 0.000 2.202 246 I HA -0.199 3.971 4.170 0.000 0.000 0.242 246 I C 2.279 178.384 176.117 -0.019 0.000 1.091 246 I CA 0.826 62.146 61.300 0.034 0.000 1.368 246 I CB -0.915 37.094 38.000 0.014 0.000 1.058 246 I HN 0.127 nan 8.210 nan 0.000 0.410 247 V N 1.614 121.513 119.914 -0.025 0.000 2.332 247 V HA -0.299 3.821 4.120 0.000 0.000 0.248 247 V C 2.889 178.968 176.094 -0.026 0.000 1.055 247 V CA 1.877 64.163 62.300 -0.023 0.000 1.038 247 V CB -1.188 30.619 31.823 -0.027 0.000 0.651 247 V HN 0.464 nan 8.190 nan 0.000 0.450 248 A N 0.467 123.267 122.820 -0.033 0.000 1.917 248 A HA -0.195 4.125 4.320 0.000 0.000 0.219 248 A C 2.306 179.874 177.584 -0.026 0.000 1.182 248 A CA 2.590 54.603 52.037 -0.040 0.000 0.633 248 A CB -0.733 18.222 19.000 -0.075 0.000 0.819 248 A HN 0.806 nan 8.150 nan 0.000 0.448 249 V N -2.814 117.086 119.914 -0.023 0.000 3.506 249 V HA 0.109 4.229 4.120 0.000 0.000 0.263 249 V C 2.003 178.081 176.094 -0.027 0.000 1.203 249 V CA 0.865 63.151 62.300 -0.023 0.000 1.133 249 V CB -0.718 31.091 31.823 -0.024 0.000 0.802 249 V HN 0.430 nan 8.190 nan 0.000 0.459 250 L N 0.435 121.640 121.223 -0.031 0.000 2.021 250 L HA -0.123 4.217 4.340 0.000 0.000 0.215 250 L C 0.251 177.146 176.870 0.042 0.000 1.074 250 L CA 2.406 57.241 54.840 -0.008 0.000 0.760 250 L CB -1.849 40.188 42.059 -0.035 0.000 0.889 250 L HN 0.390 nan 8.230 nan 0.000 0.433 251 P HA -0.144 nan 4.420 nan 0.000 0.223 251 P C 0.967 178.286 177.300 0.031 0.000 1.144 251 P CA 1.117 64.231 63.100 0.024 0.000 0.783 251 P CB 0.105 31.810 31.700 0.007 0.000 0.771 252 E N -1.195 119.016 120.200 0.019 0.000 2.447 252 E HA 0.122 4.472 4.350 0.000 0.000 0.195 252 E C 0.624 177.227 176.600 0.004 0.000 1.028 252 E CA -0.083 56.323 56.400 0.011 0.000 0.876 252 E CB -0.345 29.354 29.700 -0.003 0.000 0.885 252 E HN 0.261 nan 8.360 nan 0.000 0.500 253 I N 2.104 122.677 120.570 0.005 0.000 2.598 253 I HA -0.047 4.123 4.170 0.000 0.000 0.284 253 I C 0.523 176.649 176.117 0.015 0.000 1.140 253 I CA -0.316 60.948 61.300 -0.061 0.000 1.420 253 I CB 0.360 38.222 38.000 -0.229 0.000 1.387 253 I HN -0.044 nan 8.210 nan 0.000 0.553 254 D N 9.520 129.899 120.400 -0.035 0.000 2.472 254 D HA 0.012 4.652 4.640 0.000 0.000 0.248 254 D C -1.530 174.810 176.300 0.066 0.000 1.174 254 D CA -1.645 52.363 54.000 0.013 0.000 0.883 254 D CB 1.318 42.105 40.800 -0.022 0.000 1.149 254 D HN 0.230 nan 8.370 nan 0.000 0.488 255 P HA -0.185 nan 4.420 nan 0.000 0.218 255 P C 1.535 178.985 177.300 0.251 0.000 1.146 255 P CA 0.594 63.904 63.100 0.350 0.000 0.820 255 P CB 0.294 32.111 31.700 0.193 0.000 0.778 256 V N -0.658 119.319 119.914 0.106 0.000 2.392 256 V HA -0.236 3.884 4.120 0.000 0.000 0.249 256 V C 2.307 178.417 176.094 0.026 0.000 1.059 256 V CA 1.612 63.948 62.300 0.060 0.000 1.051 256 V CB -1.215 30.620 31.823 0.020 0.000 0.658 256 V HN 0.142 nan 8.190 nan 0.000 0.455 257 L N -1.442 119.742 121.223 -0.065 0.000 2.362 257 L HA -0.102 4.238 4.340 0.000 0.000 0.219 257 L C 2.153 178.908 176.870 -0.191 0.000 1.134 257 L CA 1.302 56.039 54.840 -0.172 0.000 0.807 257 L CB -0.523 41.360 42.059 -0.293 0.000 0.927 257 L HN 0.297 nan 8.230 nan 0.000 0.447 258 F N -0.485 119.494 119.950 0.049 0.000 2.615 258 F HA 0.019 4.546 4.527 0.000 0.000 0.297 258 F C 1.503 177.368 175.800 0.109 0.000 1.124 258 F CA 0.005 58.074 58.000 0.115 0.000 1.451 258 F CB 0.020 39.106 39.000 0.143 0.000 1.103 258 F HN 0.104 nan 8.300 nan 0.000 0.569 259 Q N 0.100 120.033 119.800 0.221 0.000 2.260 259 Q HA 0.531 4.871 4.340 0.000 0.000 0.238 259 Q C 0.368 176.424 176.000 0.094 0.000 0.948 259 Q CA 0.047 55.938 55.803 0.147 0.000 0.895 259 Q CB 1.409 30.210 28.738 0.105 0.000 1.218 259 Q HN 0.261 nan 8.270 nan 0.000 0.470 260 G N 0.360 109.202 108.800 0.070 0.000 2.497 260 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 260 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 260 G C -0.142 174.778 174.900 0.033 0.000 1.288 260 G CA -0.602 44.522 45.100 0.040 0.000 0.899 260 G HN 0.569 nan 8.290 nan 0.000 0.608 261 K N -0.328 120.079 120.400 0.011 0.000 2.152 261 K HA -0.129 4.191 4.320 0.000 0.000 0.206 261 K C 2.279 178.871 176.600 -0.015 0.000 1.048 261 K CA 2.013 58.296 56.287 -0.006 0.000 0.933 261 K CB -0.125 32.365 32.500 -0.017 0.000 0.721 261 K HN 0.724 nan 8.250 nan 0.000 0.447 262 I N -3.258 117.309 120.570 -0.004 0.000 3.956 262 I HA 0.235 4.405 4.170 0.000 0.000 0.333 262 I C 0.774 176.912 176.117 0.034 0.000 1.302 262 I CA 0.008 61.298 61.300 -0.016 0.000 1.122 262 I CB 0.099 38.082 38.000 -0.030 0.000 1.013 262 I HN 0.131 nan 8.210 nan 0.000 0.405 263 G N 2.477 111.329 108.800 0.086 0.000 2.575 263 G HA2 -0.344 3.616 3.960 0.000 0.000 0.267 263 G HA3 -0.344 3.616 3.960 0.000 0.000 0.267 263 G C -0.486 174.544 174.900 0.217 0.000 1.264 263 G CA 0.139 45.359 45.100 0.201 0.000 0.935 263 G HN 0.455 nan 8.290 nan 0.000 0.568 264 L N 3.402 124.844 121.223 0.365 0.000 2.500 264 L HA 0.533 4.873 4.340 0.000 0.000 0.272 264 L C -1.733 175.234 176.870 0.160 0.000 1.149 264 L CA -1.131 53.823 54.840 0.190 0.000 0.897 264 L CB 0.516 42.693 42.059 0.196 0.000 1.178 264 L HN 0.401 nan 8.230 nan 0.000 0.473 265 P HA 0.335 nan 4.420 nan 0.000 0.286 265 P C -0.977 176.307 177.300 -0.026 0.000 1.269 265 P CA 0.008 63.112 63.100 0.006 0.000 0.787 265 P CB 0.804 32.483 31.700 -0.035 0.000 0.920 266 I N 3.718 124.268 120.570 -0.035 0.000 2.382 266 I HA 0.237 4.407 4.170 0.000 0.000 0.286 266 I C -0.129 175.894 176.117 -0.157 0.000 1.002 266 I CA -1.033 60.219 61.300 -0.081 0.000 1.135 266 I CB 1.554 39.520 38.000 -0.057 0.000 1.288 266 I HN 0.148 nan 8.210 nan 0.000 0.448 267 L N 7.660 128.804 121.223 -0.132 0.000 2.315 267 L HA 0.324 4.664 4.340 0.000 0.000 0.283 267 L C -0.588 176.147 176.870 -0.224 0.000 1.089 267 L CA 0.308 55.061 54.840 -0.145 0.000 0.833 267 L CB 0.338 42.347 42.059 -0.083 0.000 1.170 267 L HN 0.637 nan 8.230 nan 0.000 0.442 268 C N 5.121 124.197 119.300 -0.374 0.000 2.255 268 C HA 0.679 5.139 4.460 0.000 0.000 0.326 268 C C -0.021 174.708 174.990 -0.435 0.000 1.258 268 C CA -0.885 57.673 59.018 -0.768 0.000 1.676 268 C CB 0.415 27.222 27.740 -1.556 0.000 2.314 268 C HN 0.596 nan 8.230 nan 0.000 0.509 269 V N 3.392 123.245 119.914 -0.102 0.000 2.656 269 V HA 0.983 5.103 4.120 0.000 0.000 0.307 269 V C 0.336 176.612 176.094 0.303 0.000 1.051 269 V CA 0.419 62.766 62.300 0.079 0.000 0.893 269 V CB 1.440 33.296 31.823 0.055 0.000 0.999 269 V HN 1.343 nan 8.190 nan 0.000 0.426 270 G N 2.964 111.910 108.800 0.243 0.000 2.539 270 G HA2 0.050 4.010 3.960 0.000 0.000 0.686 270 G HA3 0.050 4.010 3.960 0.000 0.000 0.686 270 G C 0.543 175.562 174.900 0.197 0.000 1.258 270 G CA 0.122 45.346 45.100 0.206 0.000 0.846 270 G HN 1.386 nan 8.290 nan 0.000 0.647 271 S N -1.000 114.761 115.700 0.102 0.000 2.400 271 S HA -0.130 4.340 4.470 0.000 0.000 0.232 271 S C 2.342 176.975 174.600 0.054 0.000 1.025 271 S CA 2.336 60.580 58.200 0.072 0.000 0.993 271 S CB -0.224 63.008 63.200 0.054 0.000 0.808 271 S HN 1.473 nan 8.310 nan 0.000 0.478 272 V N 0.127 120.031 119.914 -0.017 0.000 2.626 272 V HA -0.099 4.021 4.120 0.000 0.000 0.252 272 V C 2.113 178.138 176.094 -0.116 0.000 1.067 272 V CA 1.402 63.650 62.300 -0.088 0.000 1.081 272 V CB -1.203 30.485 31.823 -0.223 0.000 0.686 272 V HN 0.627 nan 8.190 nan 0.000 0.468 273 W N 0.518 121.840 121.300 0.038 0.000 2.421 273 W HA -0.100 4.560 4.660 0.000 0.000 0.270 273 W C 2.319 178.822 176.519 -0.026 0.000 1.233 273 W CA 0.771 58.120 57.345 0.006 0.000 1.226 273 W CB -0.350 29.044 29.460 -0.110 0.000 1.121 273 W HN 0.158 nan 8.180 nan 0.000 0.579 274 K N -0.120 120.365 120.400 0.142 0.000 2.160 274 K HA -0.134 4.186 4.320 0.000 0.000 0.206 274 K C 1.359 178.003 176.600 0.074 0.000 1.047 274 K CA 1.430 57.756 56.287 0.065 0.000 0.930 274 K CB -0.453 32.066 32.500 0.032 0.000 0.720 274 K HN -0.069 nan 8.250 nan 0.000 0.450 275 S N 0.742 116.492 115.700 0.083 0.000 2.685 275 S HA -0.008 4.462 4.470 0.000 0.000 0.240 275 S C 0.593 175.247 174.600 0.091 0.000 0.967 275 S CA -0.595 57.613 58.200 0.013 0.000 1.009 275 S CB -0.304 62.867 63.200 -0.048 0.000 0.776 275 S HN 0.428 nan 8.310 nan 0.000 0.467 276 W N 2.772 124.091 121.300 0.031 0.000 2.305 276 W HA -0.235 4.425 4.660 0.000 0.000 0.308 276 W C 1.031 177.563 176.519 0.021 0.000 1.226 276 W CA 1.336 58.737 57.345 0.093 0.000 1.253 276 W CB -0.029 29.555 29.460 0.206 0.000 1.146 276 W HN 0.343 nan 8.180 nan 0.000 0.507 277 E N 0.795 120.847 120.200 -0.247 0.000 2.204 277 E HA -0.183 4.167 4.350 0.000 0.000 0.195 277 E C 2.188 178.574 176.600 -0.356 0.000 0.990 277 E CA 1.409 57.569 56.400 -0.399 0.000 0.821 277 E CB -0.736 28.856 29.700 -0.181 0.000 0.750 277 E HN 0.496 nan 8.360 nan 0.000 0.477 278 L N -0.121 120.938 121.223 -0.273 0.000 2.341 278 L HA -0.021 4.319 4.340 0.000 0.000 0.214 278 L C 2.270 179.083 176.870 -0.095 0.000 1.115 278 L CA 0.364 55.069 54.840 -0.224 0.000 0.820 278 L CB -0.186 41.619 42.059 -0.424 0.000 0.944 278 L HN 0.060 nan 8.230 nan 0.000 0.452 279 L N -0.412 120.740 121.223 -0.118 0.000 2.375 279 L HA -0.060 4.280 4.340 0.000 0.000 0.215 279 L C 2.565 179.303 176.870 -0.221 0.000 1.108 279 L CA 0.494 55.298 54.840 -0.060 0.000 0.830 279 L CB -0.360 41.716 42.059 0.028 0.000 0.959 279 L HN 0.188 nan 8.230 nan 0.000 0.457 280 K N 1.117 121.120 120.400 -0.663 0.000 2.020 280 K HA -0.243 4.077 4.320 0.000 0.000 0.212 280 K C 1.838 178.275 176.600 -0.272 0.000 1.050 280 K CA 1.914 57.648 56.287 -0.922 0.000 0.929 280 K CB 0.004 31.744 32.500 -1.266 0.000 0.714 280 K HN 0.336 nan 8.250 nan 0.000 0.443 281 E N -0.699 119.391 120.200 -0.183 0.000 2.072 281 E HA -0.128 4.222 4.350 0.000 0.000 0.191 281 E C 2.044 178.647 176.600 0.005 0.000 0.985 281 E CA 0.991 57.357 56.400 -0.057 0.000 0.801 281 E CB -0.196 29.478 29.700 -0.044 0.000 0.750 281 E HN 0.579 nan 8.360 nan 0.000 0.452 282 G N 0.931 109.736 108.800 0.009 0.000 2.421 282 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 282 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 282 G C 1.368 176.322 174.900 0.089 0.000 1.171 282 G CA 0.517 45.640 45.100 0.038 0.000 0.775 282 G HN 0.216 nan 8.290 nan 0.000 0.543 283 F N 1.098 121.052 119.950 0.008 0.000 2.095 283 F HA 0.002 4.529 4.527 0.000 0.000 0.298 283 F C 2.485 178.344 175.800 0.100 0.000 1.104 283 F CA 1.263 59.321 58.000 0.096 0.000 1.232 283 F CB -0.153 39.003 39.000 0.260 0.000 0.987 283 F HN 0.042 nan 8.300 nan 0.000 0.475 284 L N -0.657 120.678 121.223 0.187 0.000 2.056 284 L HA -0.195 4.145 4.340 0.000 0.000 0.207 284 L C 2.414 179.308 176.870 0.040 0.000 1.078 284 L CA 0.911 55.798 54.840 0.078 0.000 0.749 284 L CB -0.759 41.318 42.059 0.030 0.000 0.901 284 L HN 0.258 nan 8.230 nan 0.000 0.433 285 L N 0.156 121.402 121.223 0.037 0.000 2.012 285 L HA -0.204 4.136 4.340 0.000 0.000 0.210 285 L C 2.612 179.488 176.870 0.011 0.000 1.073 285 L CA 2.073 56.935 54.840 0.037 0.000 0.748 285 L CB -0.537 41.541 42.059 0.031 0.000 0.891 285 L HN 0.161 nan 8.230 nan 0.000 0.431 286 A N -0.842 121.953 122.820 -0.041 0.000 1.898 286 A HA -0.131 4.189 4.320 0.000 0.000 0.216 286 A C 2.295 179.830 177.584 -0.081 0.000 1.181 286 A CA 1.762 53.756 52.037 -0.071 0.000 0.620 286 A CB -0.835 18.098 19.000 -0.112 0.000 0.819 286 A HN 0.482 nan 8.150 nan 0.000 0.442 287 L N -0.605 120.538 121.223 -0.133 0.000 2.017 287 L HA -0.167 4.173 4.340 0.000 0.000 0.208 287 L C 2.829 179.760 176.870 0.102 0.000 1.073 287 L CA 1.891 56.720 54.840 -0.019 0.000 0.745 287 L CB -0.630 41.414 42.059 -0.023 0.000 0.894 287 L HN 0.396 nan 8.230 nan 0.000 0.432 288 T N -1.141 113.509 114.554 0.160 0.000 2.708 288 T HA -0.235 4.115 4.350 0.000 0.000 0.266 288 T C 1.818 176.533 174.700 0.024 0.000 1.037 288 T CA 1.275 63.461 62.100 0.142 0.000 1.146 288 T CB -0.193 68.808 68.868 0.221 0.000 0.865 288 T HN 0.370 nan 8.240 nan 0.000 0.435 289 Q N 0.362 120.178 119.800 0.026 0.000 2.061 289 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 289 Q C 2.774 178.767 176.000 -0.011 0.000 0.984 289 Q CA 1.490 57.297 55.803 0.007 0.000 0.846 289 Q CB -0.524 28.219 28.738 0.008 0.000 0.902 289 Q HN 0.605 nan 8.270 nan 0.000 0.421 290 G N 1.561 110.354 108.800 -0.012 0.000 2.408 290 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 290 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 290 G C 1.388 176.279 174.900 -0.015 0.000 1.150 290 G CA 0.857 45.950 45.100 -0.011 0.000 0.776 290 G HN 0.332 nan 8.290 nan 0.000 0.542 291 R N 0.527 121.004 120.500 -0.037 0.000 2.189 291 R HA -0.001 4.339 4.340 0.000 0.000 0.223 291 R C 1.816 178.062 176.300 -0.090 0.000 1.092 291 R CA 1.492 57.548 56.100 -0.074 0.000 0.989 291 R CB -0.240 29.897 30.300 -0.271 0.000 0.876 291 R HN 0.279 nan 8.270 nan 0.000 0.457 292 E N 1.799 121.955 120.200 -0.073 0.000 2.072 292 E HA -0.065 4.285 4.350 0.000 0.000 0.190 292 E C 1.709 178.288 176.600 -0.035 0.000 0.982 292 E CA 0.933 57.301 56.400 -0.053 0.000 0.803 292 E CB -0.345 29.336 29.700 -0.033 0.000 0.755 292 E HN 0.571 nan 8.360 nan 0.000 0.453 300 S N 2.217 118.049 115.700 0.219 0.000 2.441 300 S HA 0.362 4.832 4.470 0.000 0.000 0.224 300 S C 0.541 175.245 174.600 0.172 0.000 1.043 300 S CA 1.082 59.369 58.200 0.145 0.000 0.948 300 S CB 0.041 63.307 63.200 0.110 0.000 0.810 300 S HN 0.981 nan 8.310 nan 0.000 0.504 301 S N -0.241 115.566 115.700 0.178 0.000 2.615 301 S HA 0.718 5.188 4.470 0.000 0.000 0.269 301 S C -1.068 173.699 174.600 0.278 0.000 1.161 301 S CA -0.932 57.272 58.200 0.006 0.000 0.817 301 S CB 1.290 64.430 63.200 -0.100 0.000 1.131 301 S HN 0.611 nan 8.310 nan 0.000 0.467 302 F N -1.390 118.624 119.950 0.106 0.000 2.643 302 F HA 0.923 5.450 4.527 0.000 0.000 0.314 302 F C -0.970 174.857 175.800 0.047 0.000 1.096 302 F CA -0.794 57.334 58.000 0.215 0.000 0.953 302 F CB 1.570 40.820 39.000 0.416 0.000 1.345 302 F HN 0.585 nan 8.300 nan 0.000 0.468 303 T N 2.948 117.635 114.554 0.221 0.000 2.937 303 T HA 0.497 4.847 4.350 0.000 0.000 0.297 303 T C -0.796 173.881 174.700 -0.039 0.000 0.991 303 T CA -0.538 61.551 62.100 -0.018 0.000 0.990 303 T CB 1.248 70.066 68.868 -0.084 0.000 0.991 303 T HN 0.624 nan 8.240 nan 0.000 0.440 304 L N 4.290 125.353 121.223 -0.266 0.000 2.331 304 L HA 0.541 4.881 4.340 0.000 0.000 0.278 304 L C 0.154 176.622 176.870 -0.670 0.000 1.106 304 L CA -0.530 53.927 54.840 -0.638 0.000 0.824 304 L CB 0.483 41.745 42.059 -1.328 0.000 1.142 304 L HN 0.354 nan 8.230 nan 0.000 0.443 305 M N 3.787 123.204 119.600 -0.306 0.000 2.598 305 M HA 0.484 4.964 4.480 0.000 0.000 0.317 305 M C -0.542 175.814 176.300 0.093 0.000 1.179 305 M CA -0.717 54.547 55.300 -0.061 0.000 0.936 305 M CB 2.254 34.813 32.600 -0.067 0.000 1.713 305 M HN 0.508 nan 8.290 nan 0.000 0.460 306 K N 1.160 121.634 120.400 0.124 0.000 2.385 306 K HA 0.793 5.113 4.320 0.000 0.000 0.248 306 K C -1.309 175.276 176.600 -0.026 0.000 0.955 306 K CA -0.875 55.407 56.287 -0.008 0.000 0.816 306 K CB 1.890 34.317 32.500 -0.121 0.000 1.250 306 K HN 0.613 nan 8.250 nan 0.000 0.434 307 L N 2.538 123.735 121.223 -0.043 0.000 2.397 307 L HA 0.275 4.615 4.340 0.000 0.000 0.271 307 L C 1.094 177.927 176.870 -0.062 0.000 1.148 307 L CA -0.359 54.466 54.840 -0.026 0.000 0.825 307 L CB 0.713 42.771 42.059 -0.002 0.000 1.117 307 L HN 0.724 nan 8.230 nan 0.000 0.456 308 R N 0.569 121.011 120.500 -0.096 0.000 2.334 308 R HA 0.209 4.549 4.340 0.000 0.000 0.212 308 R C -0.156 175.885 176.300 -0.431 0.000 0.897 308 R CA -0.050 55.911 56.100 -0.232 0.000 1.056 308 R CB 0.307 30.450 30.300 -0.261 0.000 1.046 308 R HN 0.534 nan 8.270 nan 0.000 0.513 309 H N -1.110 117.957 119.070 -0.004 0.000 2.894 309 H HA 0.178 4.734 4.556 0.000 0.000 0.368 309 H C -0.579 174.749 175.328 0.000 0.000 1.181 309 H CA -0.930 55.115 56.048 -0.005 0.000 1.146 309 H CB 1.869 31.625 29.762 -0.011 0.000 1.839 309 H HN -0.126 nan 8.280 nan 0.000 0.557 310 S N 0.110 115.901 115.700 0.153 0.000 2.558 310 S HA -0.035 4.435 4.470 0.000 0.000 0.288 310 S C 1.071 175.716 174.600 0.075 0.000 1.318 310 S CA -0.072 58.178 58.200 0.084 0.000 1.056 310 S CB 0.408 63.647 63.200 0.065 0.000 0.853 310 S HN 0.602 nan 8.310 nan 0.000 0.505 311 S N 3.909 119.643 115.700 0.056 0.000 2.440 311 S HA -0.130 4.340 4.470 0.000 0.000 0.240 311 S C 2.083 176.709 174.600 0.043 0.000 1.014 311 S CA 1.051 59.280 58.200 0.049 0.000 0.980 311 S CB -0.610 62.616 63.200 0.043 0.000 0.775 311 S HN 0.852 nan 8.310 nan 0.000 0.499 312 A N 1.110 123.954 122.820 0.040 0.000 2.024 312 A HA -0.073 4.247 4.320 0.000 0.000 0.220 312 A C 2.009 179.607 177.584 0.024 0.000 1.164 312 A CA 1.118 53.174 52.037 0.033 0.000 0.643 312 A CB -0.513 18.505 19.000 0.030 0.000 0.806 312 A HN 0.445 nan 8.150 nan 0.000 0.451 313 L N 0.069 121.303 121.223 0.018 0.000 1.994 313 L HA -0.023 4.317 4.340 0.000 0.000 0.208 313 L C 2.423 179.292 176.870 -0.002 0.000 1.071 313 L CA 2.404 57.238 54.840 -0.010 0.000 0.745 313 L CB -1.230 40.810 42.059 -0.031 0.000 0.892 313 L HN 0.288 nan 8.230 nan 0.000 0.431 314 G N -1.156 107.660 108.800 0.026 0.000 2.442 314 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 314 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 314 G C 1.526 176.445 174.900 0.032 0.000 1.141 314 G CA 0.649 45.774 45.100 0.041 0.000 0.763 314 G HN 0.619 nan 8.290 nan 0.000 0.554 315 G N 1.126 109.945 108.800 0.031 0.000 2.440 315 G HA2 0.012 3.972 3.960 0.000 0.000 0.218 315 G HA3 0.012 3.972 3.960 0.000 0.000 0.218 315 G C 2.055 176.975 174.900 0.032 0.000 1.154 315 G CA 1.568 46.688 45.100 0.032 0.000 0.767 315 G HN 0.655 nan 8.290 nan 0.000 0.552 316 A N 0.487 123.325 122.820 0.030 0.000 1.902 316 A HA -0.014 4.306 4.320 0.000 0.000 0.217 316 A C 2.637 180.224 177.584 0.004 0.000 1.181 316 A CA 2.308 54.371 52.037 0.042 0.000 0.623 316 A CB -0.853 18.174 19.000 0.045 0.000 0.818 316 A HN 0.439 nan 8.150 nan 0.000 0.443 317 S N -0.354 115.334 115.700 -0.020 0.000 2.353 317 S HA -0.139 4.331 4.470 0.000 0.000 0.222 317 S C 1.960 176.545 174.600 -0.025 0.000 1.035 317 S CA 1.625 59.796 58.200 -0.049 0.000 1.025 317 S CB -0.513 62.674 63.200 -0.021 0.000 0.902 317 S HN 0.488 nan 8.310 nan 0.000 0.440 318 L N 0.792 122.023 121.223 0.013 0.000 2.046 318 L HA -0.003 4.337 4.340 0.000 0.000 0.208 318 L C 2.885 179.788 176.870 0.055 0.000 1.077 318 L CA 1.216 56.076 54.840 0.033 0.000 0.747 318 L CB -1.154 40.925 42.059 0.034 0.000 0.896 318 L HN 0.492 nan 8.230 nan 0.000 0.432 319 G N -0.309 108.521 108.800 0.051 0.000 2.442 319 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 319 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 319 G C 1.751 176.738 174.900 0.146 0.000 1.141 319 G CA 0.916 46.070 45.100 0.090 0.000 0.763 319 G HN 0.481 nan 8.290 nan 0.000 0.554 320 A N 0.615 123.453 122.820 0.030 0.000 1.897 320 A HA 0.072 4.392 4.320 0.000 0.000 0.215 320 A C 2.328 179.915 177.584 0.005 0.000 1.181 320 A CA 1.932 53.904 52.037 -0.107 0.000 0.620 320 A CB -0.405 18.267 19.000 -0.547 0.000 0.821 320 A HN 0.295 nan 8.150 nan 0.000 0.443 321 R N -0.370 120.130 120.500 0.000 0.000 2.117 321 R HA -0.224 4.116 4.340 0.000 0.000 0.243 321 R C 1.947 178.292 176.300 0.077 0.000 1.143 321 R CA 2.193 58.307 56.100 0.023 0.000 0.968 321 R CB -0.981 29.332 30.300 0.021 0.000 0.863 321 R HN 0.752 nan 8.270 nan 0.000 0.444 322 H N -0.456 118.631 119.070 0.027 0.000 2.489 322 H HA -0.092 4.464 4.556 0.000 0.000 0.295 322 H C 1.104 176.464 175.328 0.053 0.000 1.082 322 H CA 1.865 57.938 56.048 0.042 0.000 1.295 322 H CB 0.038 29.832 29.762 0.053 0.000 1.380 322 H HN 0.420 nan 8.280 nan 0.000 0.548 323 I N -4.329 116.275 120.570 0.056 0.000 4.081 323 I HA 0.486 4.656 4.170 0.000 0.000 0.333 323 I C 1.482 177.626 176.117 0.045 0.000 1.413 323 I CA 0.523 61.836 61.300 0.022 0.000 1.110 323 I CB 0.854 38.921 38.000 0.112 0.000 1.082 323 I HN 0.213 nan 8.210 nan 0.000 0.402 324 G N 0.703 109.528 108.800 0.042 0.000 2.163 324 G HA2 -0.283 3.677 3.960 0.000 0.000 0.213 324 G HA3 -0.283 3.677 3.960 0.000 0.000 0.213 324 G C -0.042 174.905 174.900 0.078 0.000 0.991 324 G CA 0.212 45.337 45.100 0.042 0.000 0.653 324 G HN 0.753 nan 8.290 nan 0.000 0.518 325 H N -0.185 118.864 119.070 -0.035 0.000 2.459 325 H HA 0.679 5.235 4.556 0.000 0.000 0.332 325 H C -0.096 175.157 175.328 -0.125 0.000 1.094 325 H CA -1.073 54.929 56.048 -0.076 0.000 1.224 325 H CB 1.290 30.983 29.762 -0.115 0.000 1.449 325 H HN 0.327 nan 8.280 nan 0.000 0.484 326 L N 6.483 127.316 121.223 -0.649 0.000 2.295 326 L HA 0.261 4.601 4.340 0.000 0.000 0.288 326 L C -1.239 175.147 176.870 -0.807 0.000 1.079 326 L CA -0.506 54.017 54.840 -0.528 0.000 0.830 326 L CB -0.170 41.708 42.059 -0.301 0.000 1.200 326 L HN 0.634 nan 8.230 nan 0.000 0.438 327 L N 8.848 129.758 121.223 -0.522 0.000 2.361 327 L HA 0.481 4.821 4.340 0.000 0.000 0.278 327 L C -2.082 174.646 176.870 -0.237 0.000 1.113 327 L CA -1.283 53.349 54.840 -0.346 0.000 0.849 327 L CB 0.108 42.021 42.059 -0.243 0.000 1.155 327 L HN 0.529 nan 8.230 nan 0.000 0.452 328 P HA 0.179 nan 4.420 nan 0.000 0.267 328 P C -0.913 176.264 177.300 -0.205 0.000 1.205 328 P CA 0.283 63.289 63.100 -0.156 0.000 0.765 328 P CB 0.512 32.153 31.700 -0.098 0.000 0.828 329 M N 2.281 121.704 119.600 -0.295 0.000 2.327 329 M HA 0.213 4.693 4.480 0.000 0.000 0.298 329 M C -0.540 175.470 176.300 -0.483 0.000 1.065 329 M CA -0.579 54.415 55.300 -0.509 0.000 0.916 329 M CB 2.133 34.142 32.600 -0.985 0.000 1.630 329 M HN 0.200 nan 8.290 nan 0.000 0.442 330 D N 2.298 122.496 120.400 -0.337 0.000 2.499 330 D HA 0.208 4.848 4.640 0.000 0.000 0.225 330 D C 0.352 176.578 176.300 -0.123 0.000 1.124 330 D CA -0.150 53.750 54.000 -0.167 0.000 0.938 330 D CB 0.266 41.022 40.800 -0.073 0.000 1.014 330 D HN 0.368 nan 8.370 nan 0.000 0.517 331 Y N 1.026 121.329 120.300 0.004 0.000 2.293 331 Y HA -0.200 4.350 4.550 0.000 0.000 0.291 331 Y C 2.690 178.597 175.900 0.011 0.000 1.137 331 Y CA 1.258 59.363 58.100 0.007 0.000 1.202 331 Y CB -0.347 38.109 38.460 -0.006 0.000 0.990 331 Y HN 0.379 nan 8.280 nan 0.000 0.537 332 S N -0.377 115.411 115.700 0.147 0.000 2.399 332 S HA -0.171 4.299 4.470 0.000 0.000 0.231 332 S C 2.188 176.824 174.600 0.061 0.000 1.022 332 S CA 0.795 59.045 58.200 0.084 0.000 0.983 332 S CB -0.736 62.498 63.200 0.057 0.000 0.803 332 S HN 0.352 nan 8.310 nan 0.000 0.480 333 A N 2.234 125.091 122.820 0.061 0.000 2.066 333 A HA 0.093 4.413 4.320 0.000 0.000 0.218 333 A C 1.899 179.527 177.584 0.074 0.000 1.157 333 A CA 1.040 53.114 52.037 0.061 0.000 0.670 333 A CB -0.510 18.539 19.000 0.082 0.000 0.804 333 A HN 0.514 nan 8.150 nan 0.000 0.453 334 N N -0.215 118.551 118.700 0.110 0.000 2.422 334 N HA 0.280 5.020 4.740 0.000 0.000 0.181 334 N C 0.219 175.766 175.510 0.061 0.000 1.080 334 N CA 1.006 54.140 53.050 0.141 0.000 0.893 334 N CB 0.200 38.783 38.487 0.160 0.000 0.973 334 N HN 0.503 nan 8.380 nan 0.000 0.456 335 A N -0.207 122.640 122.820 0.044 0.000 2.587 335 A HA 0.755 5.075 4.320 0.000 0.000 0.293 335 A C -1.453 176.137 177.584 0.011 0.000 1.087 335 A CA -0.565 51.483 52.037 0.019 0.000 0.692 335 A CB 1.518 20.535 19.000 0.028 0.000 1.291 335 A HN 0.057 nan 8.150 nan 0.000 0.407 336 I N -0.055 120.521 120.570 0.010 0.000 2.827 336 I HA 0.666 4.836 4.170 0.000 0.000 0.298 336 I C 0.007 176.146 176.117 0.037 0.000 1.235 336 I CA -0.795 60.515 61.300 0.015 0.000 1.021 336 I CB 1.984 39.990 38.000 0.010 0.000 1.259 336 I HN 1.054 nan 8.210 nan 0.000 0.427 337 A N 4.870 127.695 122.820 0.008 0.000 2.440 337 A HA 0.391 4.711 4.320 0.000 0.000 0.251 337 A C -0.194 177.421 177.584 0.051 0.000 1.089 337 A CA 0.032 52.049 52.037 -0.033 0.000 0.779 337 A CB -0.044 18.908 19.000 -0.079 0.000 1.022 337 A HN 0.796 nan 8.150 nan 0.000 0.492 338 F N -0.184 119.709 119.950 -0.096 0.000 2.784 338 F HA 0.564 5.091 4.527 0.000 0.000 0.323 338 F C -0.327 175.480 175.800 0.011 0.000 1.085 338 F CA -0.700 57.260 58.000 -0.067 0.000 1.196 338 F CB 0.193 39.125 39.000 -0.113 0.000 1.053 338 F HN 0.490 nan 8.300 nan 0.000 0.578 339 Y N 0.838 120.778 120.300 -0.600 0.000 2.521 339 Y HA 0.637 5.187 4.550 0.000 0.000 0.332 339 Y C -1.489 174.203 175.900 -0.346 0.000 1.121 339 Y CA -1.290 56.568 58.100 -0.404 0.000 1.037 339 Y CB 1.908 40.027 38.460 -0.568 0.000 1.330 339 Y HN -0.031 nan 8.280 nan 0.000 0.452 340 S N 4.361 119.510 115.700 -0.918 0.000 2.549 340 S HA 0.629 5.099 4.470 0.000 0.000 0.280 340 S C -2.248 171.778 174.600 -0.956 0.000 1.109 340 S CA -0.706 57.052 58.200 -0.737 0.000 0.905 340 S CB 1.984 64.921 63.200 -0.439 0.000 1.081 340 S HN 0.571 nan 8.310 nan 0.000 0.477 341 Y N 0.924 120.598 120.300 -1.043 0.000 2.442 341 Y HA 0.473 5.023 4.550 0.000 0.000 0.330 341 Y C -1.109 174.284 175.900 -0.846 0.000 1.100 341 Y CA -0.246 57.274 58.100 -0.967 0.000 1.034 341 Y CB 1.647 39.440 38.460 -1.112 0.000 1.285 341 Y HN 0.603 nan 8.280 nan 0.000 0.440 342 T N 6.877 120.788 114.554 -1.072 0.000 2.792 342 T HA 0.451 4.801 4.350 0.000 0.000 0.280 342 T C -0.700 173.506 174.700 -0.824 0.000 0.990 342 T CA -0.379 61.282 62.100 -0.731 0.000 0.960 342 T CB 0.255 68.867 68.868 -0.426 0.000 0.939 342 T HN 0.347 nan 8.240 nan 0.000 0.439 343 F N 1.540 121.312 119.950 -0.296 0.000 2.444 343 F HA 0.315 4.842 4.527 0.000 0.000 0.331 343 F C 1.636 177.353 175.800 -0.137 0.000 1.167 343 F CA -0.225 57.700 58.000 -0.125 0.000 1.262 343 F CB 0.403 39.380 39.000 -0.038 0.000 1.196 343 F HN 0.448 nan 8.300 nan 0.000 0.583 344 S N 0.000 115.787 115.700 0.144 0.000 2.498 344 S HA 0.000 4.470 4.470 0.000 0.000 0.327 344 S CA 0.000 58.234 58.200 0.057 0.000 1.107 344 S CB 0.000 63.239 63.200 0.065 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517