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 3hai_1_D DATA FIRST_RESID 16 DATA SEQUENCE TDSFWEVGNY KRTVKRIDDG HRLCNDLMNC VQERAKIEKA YGQQLTDWAK DATA SEQUENCE RWRQLIEKGP QYGSLERAWG AIMTEADKVS ELHQEVKNNL LNEDLEKVKN DATA SEQUENCE WQKDAYHKQI MGGFKETKEA EDGFRKAQKP WAKKMKELEA AKKAYHLACK DATA SEQUENCE EEKLAMTREM NSKXXXXXXX XXXXXXXXXX DKCKQDVQKT QEKYEKVLED DATA SEQUENCE VGKTTPQYME NMEQVFEQCQ QFEEKRLVFL KEVLLDIKRH LNLAENSSYI DATA SEQUENCE HVYRELEQAI RGADAQEDLR WFRSTSGPGM PMNWPQFEEW NPD 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.724 174.700 0.040 0.000 1.109 16 T CA 0.000 62.126 62.100 0.043 0.000 1.349 16 T CB 0.000 68.902 68.868 0.057 0.000 0.612 17 D N -0.121 120.296 120.400 0.029 0.000 2.686 17 D HA 0.407 5.048 4.640 0.002 0.000 0.235 17 D C 0.440 176.759 176.300 0.030 0.000 1.160 17 D CA 1.618 55.631 54.000 0.021 0.000 0.645 17 D CB -2.199 38.610 40.800 0.015 0.000 1.039 17 D HN 2.098 nan 8.370 nan 0.000 0.423 18 S N -1.553 114.174 115.700 0.044 0.000 2.513 18 S HA 0.755 5.226 4.470 0.002 0.000 0.299 18 S C 0.589 175.211 174.600 0.035 0.000 1.087 18 S CA 0.045 58.281 58.200 0.060 0.000 1.012 18 S CB 1.232 64.498 63.200 0.110 0.000 1.044 18 S HN 1.213 nan 8.310 nan 0.000 0.485 19 F N 0.874 120.694 119.950 -0.217 0.000 2.154 19 F HA -0.145 4.384 4.527 0.003 0.000 0.301 19 F C 1.229 176.826 175.800 -0.338 0.000 1.087 19 F CA 1.705 59.472 58.000 -0.388 0.000 1.274 19 F CB 0.007 38.606 39.000 -0.667 0.000 1.009 19 F HN 0.764 nan 8.300 nan 0.000 0.485 20 W N 0.984 122.098 121.300 -0.309 0.000 2.678 20 W HA 0.044 4.705 4.660 0.003 0.000 0.256 20 W C 0.864 177.246 176.519 -0.228 0.000 1.280 20 W CA -0.326 56.788 57.345 -0.385 0.000 1.345 20 W CB -0.215 29.090 29.460 -0.258 0.000 1.118 20 W HN -0.242 nan 8.180 nan 0.000 0.629 21 E N 1.349 121.596 120.200 0.077 0.000 2.366 21 E HA 0.018 4.369 4.350 0.002 0.000 0.266 21 E C 0.281 176.914 176.600 0.055 0.000 1.015 21 E CA 0.034 56.479 56.400 0.075 0.000 0.906 21 E CB 1.414 31.157 29.700 0.071 0.000 0.979 21 E HN -0.248 nan 8.360 nan 0.000 0.443 22 V N 2.697 122.667 119.914 0.093 0.000 2.790 22 V HA -0.074 4.047 4.120 0.002 0.000 0.304 22 V C 1.524 177.684 176.094 0.110 0.000 1.142 22 V CA 2.062 64.439 62.300 0.129 0.000 1.282 22 V CB 0.430 32.344 31.823 0.152 0.000 0.877 22 V HN 1.076 nan 8.190 nan 0.000 0.504 23 G N 4.128 113.027 108.800 0.164 0.000 2.143 23 G HA2 -0.258 3.704 3.960 0.002 0.000 0.249 23 G HA3 -0.258 3.704 3.960 0.002 0.000 0.249 23 G C 0.578 175.409 174.900 -0.116 0.000 0.981 23 G CA 0.420 45.549 45.100 0.049 0.000 0.665 23 G HN 0.683 nan 8.290 nan 0.000 0.528 24 N N -0.580 118.080 118.700 -0.066 0.000 2.348 24 N HA 0.112 4.853 4.740 0.002 0.000 0.183 24 N C 1.737 177.178 175.510 -0.114 0.000 1.094 24 N CA 0.831 53.826 53.050 -0.092 0.000 0.885 24 N CB -0.272 38.205 38.487 -0.017 0.000 1.065 24 N HN 0.693 nan 8.380 nan 0.000 0.472 25 Y N 1.235 121.467 120.300 -0.114 0.000 2.538 25 Y HA -0.097 4.455 4.550 0.002 0.000 0.287 25 Y C 1.943 177.704 175.900 -0.231 0.000 1.157 25 Y CA 0.975 58.941 58.100 -0.223 0.000 1.338 25 Y CB -0.408 37.634 38.460 -0.697 0.000 0.970 25 Y HN -0.110 nan 8.280 nan 0.000 0.564 26 K N 1.238 121.230 120.400 -0.679 0.000 2.209 26 K HA -0.149 4.173 4.320 0.002 0.000 0.204 26 K C 2.037 178.533 176.600 -0.172 0.000 1.048 26 K CA 1.125 57.127 56.287 -0.475 0.000 0.940 26 K CB -0.102 32.140 32.500 -0.430 0.000 0.729 26 K HN 0.390 nan 8.250 nan 0.000 0.451 27 R N -0.213 120.208 120.500 -0.131 0.000 2.117 27 R HA -0.115 4.227 4.340 0.002 0.000 0.243 27 R C 2.183 178.469 176.300 -0.024 0.000 1.143 27 R CA 2.031 58.091 56.100 -0.067 0.000 0.968 27 R CB -0.430 29.830 30.300 -0.066 0.000 0.863 27 R HN 0.434 nan 8.270 nan 0.000 0.444 28 T N -2.575 111.978 114.554 -0.002 0.000 3.081 28 T HA 0.091 4.443 4.350 0.002 0.000 0.250 28 T C 1.737 176.527 174.700 0.149 0.000 1.100 28 T CA 0.169 62.316 62.100 0.079 0.000 1.038 28 T CB 0.332 69.292 68.868 0.153 0.000 0.962 28 T HN 0.008 nan 8.240 nan 0.000 0.516 29 V N 1.196 121.191 119.914 0.134 0.000 2.379 29 V HA 0.004 4.126 4.120 0.002 0.000 0.245 29 V C 2.583 178.745 176.094 0.114 0.000 1.044 29 V CA 1.574 63.985 62.300 0.184 0.000 1.036 29 V CB -0.347 31.577 31.823 0.169 0.000 0.664 29 V HN 0.441 nan 8.190 nan 0.000 0.453 30 K N -0.620 119.815 120.400 0.059 0.000 2.155 30 K HA -0.101 4.220 4.320 0.002 0.000 0.203 30 K C 2.362 178.991 176.600 0.049 0.000 1.052 30 K CA 0.687 56.999 56.287 0.042 0.000 0.948 30 K CB -0.258 32.251 32.500 0.014 0.000 0.728 30 K HN 0.205 nan 8.250 nan 0.000 0.448 31 R N 1.368 121.898 120.500 0.051 0.000 2.154 31 R HA -0.176 4.166 4.340 0.002 0.000 0.248 31 R C 1.866 178.213 176.300 0.078 0.000 1.155 31 R CA 1.296 57.424 56.100 0.046 0.000 0.979 31 R CB -0.223 30.098 30.300 0.035 0.000 0.869 31 R HN 0.156 nan 8.270 nan 0.000 0.452 32 I N 0.766 121.408 120.570 0.119 0.000 2.286 32 I HA -0.203 3.968 4.170 0.002 0.000 0.245 32 I C 1.910 178.131 176.117 0.173 0.000 1.104 32 I CA 1.098 62.512 61.300 0.190 0.000 1.397 32 I CB -1.409 36.715 38.000 0.206 0.000 1.072 32 I HN 0.053 nan 8.210 nan 0.000 0.417 33 D N 1.377 121.821 120.400 0.073 0.000 2.104 33 D HA -0.184 4.457 4.640 0.002 0.000 0.194 33 D C 1.705 178.001 176.300 -0.007 0.000 0.994 33 D CA 1.321 55.306 54.000 -0.026 0.000 0.830 33 D CB -0.164 40.631 40.800 -0.008 0.000 0.959 33 D HN 0.263 nan 8.370 nan 0.000 0.452 34 D N 0.265 120.680 120.400 0.025 0.000 2.160 34 D HA -0.175 4.467 4.640 0.002 0.000 0.189 34 D C 2.133 178.443 176.300 0.017 0.000 1.003 34 D CA 1.650 55.658 54.000 0.014 0.000 0.846 34 D CB -0.916 39.893 40.800 0.015 0.000 0.949 34 D HN 0.292 nan 8.370 nan 0.000 0.446 35 G N -0.377 108.470 108.800 0.078 0.000 2.547 35 G HA2 -0.387 3.574 3.960 0.002 0.000 0.221 35 G HA3 -0.387 3.574 3.960 0.002 0.000 0.221 35 G C 1.554 176.459 174.900 0.009 0.000 1.140 35 G CA 1.855 47.029 45.100 0.122 0.000 0.760 35 G HN 0.425 nan 8.290 nan 0.000 0.583 36 H N 0.313 119.233 119.070 -0.251 0.000 2.326 36 H HA 0.051 4.609 4.556 0.003 0.000 0.301 36 H C 2.605 177.779 175.328 -0.256 0.000 1.081 36 H CA 1.763 57.461 56.048 -0.584 0.000 1.334 36 H CB -0.136 29.138 29.762 -0.813 0.000 1.385 36 H HN 0.216 nan 8.280 nan 0.000 0.504 37 R N 0.895 121.291 120.500 -0.173 0.000 2.088 37 R HA -0.135 4.207 4.340 0.002 0.000 0.232 37 R C 2.372 178.576 176.300 -0.160 0.000 1.136 37 R CA 1.873 57.885 56.100 -0.147 0.000 0.926 37 R CB -0.893 29.378 30.300 -0.049 0.000 0.837 37 R HN 0.484 nan 8.270 nan 0.000 0.429 38 L N 0.528 121.687 121.223 -0.107 0.000 2.113 38 L HA -0.376 3.966 4.340 0.002 0.000 0.221 38 L C 2.910 179.715 176.870 -0.108 0.000 1.084 38 L CA 1.953 56.740 54.840 -0.088 0.000 0.787 38 L CB -0.927 41.094 42.059 -0.062 0.000 0.893 38 L HN 0.398 nan 8.230 nan 0.000 0.440 39 C N -0.141 119.066 119.300 -0.156 0.000 2.413 39 C HA -0.177 4.284 4.460 0.002 0.000 0.277 39 C C 2.584 177.485 174.990 -0.148 0.000 1.228 39 C CA 1.449 60.382 59.018 -0.142 0.000 1.731 39 C CB -1.171 26.446 27.740 -0.205 0.000 2.042 39 C HN 0.581 nan 8.230 nan 0.000 0.468 40 N N 0.974 119.537 118.700 -0.228 0.000 2.166 40 N HA -0.110 4.631 4.740 0.002 0.000 0.186 40 N C 1.159 176.616 175.510 -0.089 0.000 1.019 40 N CA 1.393 54.349 53.050 -0.157 0.000 0.856 40 N CB -0.379 38.005 38.487 -0.171 0.000 0.993 40 N HN 0.487 nan 8.380 nan 0.000 0.426 41 D N 0.693 121.042 120.400 -0.085 0.000 2.156 41 D HA -0.199 4.442 4.640 0.002 0.000 0.190 41 D C 2.024 178.293 176.300 -0.051 0.000 0.998 41 D CA 0.760 54.724 54.000 -0.058 0.000 0.842 41 D CB -0.742 40.024 40.800 -0.057 0.000 0.974 41 D HN 0.167 nan 8.370 nan 0.000 0.447 42 L N -0.147 121.042 121.223 -0.057 0.000 2.034 42 L HA -0.294 4.047 4.340 0.002 0.000 0.217 42 L C 2.547 179.394 176.870 -0.038 0.000 1.077 42 L CA 1.407 56.217 54.840 -0.051 0.000 0.769 42 L CB -0.171 41.853 42.059 -0.059 0.000 0.890 42 L HN 0.104 nan 8.230 nan 0.000 0.435 43 M N -0.520 119.059 119.600 -0.034 0.000 2.088 43 M HA -0.303 4.178 4.480 0.002 0.000 0.256 43 M C 1.947 178.234 176.300 -0.021 0.000 1.071 43 M CA 2.303 57.591 55.300 -0.021 0.000 1.097 43 M CB -0.389 32.199 32.600 -0.021 0.000 1.315 43 M HN 0.334 nan 8.290 nan 0.000 0.406 44 N N -0.265 118.419 118.700 -0.025 0.000 2.058 44 N HA -0.171 4.570 4.740 0.002 0.000 0.191 44 N C 1.763 177.262 175.510 -0.019 0.000 1.037 44 N CA 1.483 54.522 53.050 -0.019 0.000 0.848 44 N CB -1.105 37.370 38.487 -0.019 0.000 1.021 44 N HN 0.487 nan 8.380 nan 0.000 0.422 45 C N 0.888 120.173 119.300 -0.025 0.000 2.299 45 C HA -0.203 4.258 4.460 0.002 0.000 0.274 45 C C 2.744 177.722 174.990 -0.020 0.000 1.152 45 C CA 1.329 60.332 59.018 -0.024 0.000 1.787 45 C CB -1.113 26.608 27.740 -0.033 0.000 1.958 45 C HN 0.296 nan 8.230 nan 0.000 0.424 46 V N 0.776 120.675 119.914 -0.024 0.000 2.252 46 V HA -0.379 3.742 4.120 0.002 0.000 0.255 46 V C 2.532 178.617 176.094 -0.014 0.000 1.071 46 V CA 2.770 65.057 62.300 -0.022 0.000 1.050 46 V CB -0.963 30.844 31.823 -0.027 0.000 0.654 46 V HN 0.698 nan 8.190 nan 0.000 0.448 47 Q N -0.798 118.994 119.800 -0.013 0.000 2.030 47 Q HA -0.255 4.087 4.340 0.002 0.000 0.204 47 Q C 2.282 178.280 176.000 -0.002 0.000 0.986 47 Q CA 2.133 57.932 55.803 -0.007 0.000 0.843 47 Q CB -0.271 28.463 28.738 -0.006 0.000 0.904 47 Q HN 0.724 nan 8.270 nan 0.000 0.420 48 E N 0.478 120.676 120.200 -0.003 0.000 2.013 48 E HA -0.281 4.071 4.350 0.002 0.000 0.202 48 E C 2.009 178.612 176.600 0.005 0.000 1.018 48 E CA 1.406 57.806 56.400 -0.000 0.000 0.834 48 E CB -0.264 29.434 29.700 -0.004 0.000 0.770 48 E HN 0.106 nan 8.360 nan 0.000 0.459 49 R N 1.410 121.912 120.500 0.002 0.000 2.153 49 R HA -0.217 4.124 4.340 0.002 0.000 0.252 49 R C 1.965 178.277 176.300 0.021 0.000 1.158 49 R CA 1.973 58.079 56.100 0.010 0.000 0.975 49 R CB -0.847 29.455 30.300 0.004 0.000 0.871 49 R HN 0.211 nan 8.270 nan 0.000 0.450 50 A N 0.524 123.351 122.820 0.012 0.000 1.902 50 A HA -0.172 4.150 4.320 0.002 0.000 0.217 50 A C 2.211 179.812 177.584 0.028 0.000 1.181 50 A CA 1.742 53.789 52.037 0.016 0.000 0.623 50 A CB -0.613 18.388 19.000 0.002 0.000 0.818 50 A HN 0.467 nan 8.150 nan 0.000 0.443 51 K N -0.253 120.161 120.400 0.022 0.000 2.002 51 K HA -0.124 4.198 4.320 0.002 0.000 0.209 51 K C 1.826 178.449 176.600 0.039 0.000 1.048 51 K CA 1.501 57.804 56.287 0.026 0.000 0.930 51 K CB -0.415 32.096 32.500 0.018 0.000 0.714 51 K HN 0.505 nan 8.250 nan 0.000 0.438 52 I N 1.814 122.407 120.570 0.038 0.000 2.148 52 I HA -0.434 3.737 4.170 0.002 0.000 0.229 52 I C 2.257 178.427 176.117 0.087 0.000 0.993 52 I CA 1.760 63.089 61.300 0.048 0.000 1.295 52 I CB -0.666 37.357 38.000 0.039 0.000 1.004 52 I HN 0.313 nan 8.210 nan 0.000 0.386 53 E N 0.799 121.071 120.200 0.119 0.000 2.200 53 E HA -0.359 3.992 4.350 0.002 0.000 0.211 53 E C 1.975 178.659 176.600 0.140 0.000 1.048 53 E CA 1.892 58.407 56.400 0.193 0.000 0.851 53 E CB -0.669 29.140 29.700 0.183 0.000 0.747 53 E HN 0.542 nan 8.360 nan 0.000 0.462 54 K N 0.586 121.038 120.400 0.087 0.000 2.026 54 K HA -0.121 4.200 4.320 0.002 0.000 0.208 54 K C 2.206 178.844 176.600 0.062 0.000 1.048 54 K CA 1.275 57.599 56.287 0.062 0.000 0.929 54 K CB -0.120 32.406 32.500 0.042 0.000 0.713 54 K HN 0.108 nan 8.250 nan 0.000 0.439 55 A N 1.015 123.877 122.820 0.070 0.000 1.865 55 A HA -0.227 4.095 4.320 0.002 0.000 0.217 55 A C 2.105 179.759 177.584 0.116 0.000 1.191 55 A CA 1.616 53.697 52.037 0.074 0.000 0.623 55 A CB -1.066 17.969 19.000 0.059 0.000 0.826 55 A HN 0.544 nan 8.150 nan 0.000 0.444 56 Y N 0.829 121.094 120.300 -0.057 0.000 1.993 56 Y HA -0.196 4.355 4.550 0.002 0.000 0.267 56 Y C 2.593 178.432 175.900 -0.102 0.000 1.155 56 Y CA 1.532 59.557 58.100 -0.126 0.000 1.105 56 Y CB -1.267 37.035 38.460 -0.263 0.000 0.960 56 Y HN 0.213 nan 8.280 nan 0.000 0.486 57 G N -0.215 108.461 108.800 -0.207 0.000 2.499 57 G HA2 -0.269 3.693 3.960 0.002 0.000 0.221 57 G HA3 -0.269 3.693 3.960 0.002 0.000 0.221 57 G C 1.564 176.433 174.900 -0.051 0.000 1.109 57 G CA 0.951 45.923 45.100 -0.212 0.000 0.749 57 G HN 0.414 nan 8.290 nan 0.000 0.568 58 Q N 0.013 119.821 119.800 0.013 0.000 2.062 58 Q HA 0.030 4.371 4.340 0.002 0.000 0.196 58 Q C 2.735 178.775 176.000 0.067 0.000 0.967 58 Q CA 0.953 56.779 55.803 0.039 0.000 0.832 58 Q CB -0.411 28.353 28.738 0.044 0.000 0.899 58 Q HN 0.599 nan 8.270 nan 0.000 0.442 59 Q N 0.196 120.052 119.800 0.092 0.000 2.014 59 Q HA -0.179 4.163 4.340 0.002 0.000 0.207 59 Q C 2.337 178.445 176.000 0.180 0.000 0.993 59 Q CA 1.519 57.403 55.803 0.135 0.000 0.850 59 Q CB -0.311 28.519 28.738 0.152 0.000 0.916 59 Q HN 0.346 nan 8.270 nan 0.000 0.417 60 L N 0.339 121.644 121.223 0.137 0.000 1.997 60 L HA -0.326 4.015 4.340 0.002 0.000 0.227 60 L C 2.905 179.919 176.870 0.240 0.000 1.087 60 L CA 2.133 57.078 54.840 0.175 0.000 0.797 60 L CB -1.682 40.362 42.059 -0.025 0.000 0.902 60 L HN 0.480 nan 8.230 nan 0.000 0.441 61 T N -2.896 111.734 114.554 0.126 0.000 2.778 61 T HA -0.221 4.130 4.350 0.002 0.000 0.269 61 T C 1.451 176.213 174.700 0.105 0.000 1.050 61 T CA 1.829 63.988 62.100 0.099 0.000 1.137 61 T CB -0.366 68.534 68.868 0.052 0.000 0.860 61 T HN 0.359 nan 8.240 nan 0.000 0.468 62 D N -0.286 120.190 120.400 0.126 0.000 2.137 62 D HA -0.024 4.617 4.640 0.002 0.000 0.202 62 D C 1.576 177.958 176.300 0.136 0.000 0.970 62 D CA 0.792 54.849 54.000 0.096 0.000 0.837 62 D CB -0.603 40.251 40.800 0.091 0.000 0.981 62 D HN 0.644 nan 8.370 nan 0.000 0.475 63 W N 2.268 123.618 121.300 0.084 0.000 2.364 63 W HA -0.105 4.556 4.660 0.002 0.000 0.281 63 W C 2.164 178.825 176.519 0.237 0.000 1.219 63 W CA 1.971 59.422 57.345 0.177 0.000 1.220 63 W CB 0.048 29.627 29.460 0.198 0.000 1.127 63 W HN -0.048 nan 8.180 nan 0.000 0.556 64 A N -0.024 122.853 122.820 0.095 0.000 1.911 64 A HA -0.053 4.269 4.320 0.002 0.000 0.212 64 A C 2.007 179.515 177.584 -0.128 0.000 1.189 64 A CA 1.364 53.336 52.037 -0.108 0.000 0.639 64 A CB -0.777 18.259 19.000 0.060 0.000 0.839 64 A HN 0.282 nan 8.150 nan 0.000 0.449 65 K N -0.444 119.920 120.400 -0.061 0.000 2.097 65 K HA -0.156 4.166 4.320 0.002 0.000 0.206 65 K C 2.330 178.843 176.600 -0.145 0.000 1.049 65 K CA 1.135 57.373 56.287 -0.081 0.000 0.933 65 K CB -0.178 32.295 32.500 -0.046 0.000 0.717 65 K HN 0.267 nan 8.250 nan 0.000 0.442 66 R N 0.050 120.436 120.500 -0.189 0.000 2.070 66 R HA -0.158 4.184 4.340 0.002 0.000 0.232 66 R C 2.017 178.056 176.300 -0.434 0.000 1.138 66 R CA 2.170 58.076 56.100 -0.323 0.000 0.936 66 R CB -0.733 29.330 30.300 -0.394 0.000 0.839 66 R HN 0.374 nan 8.270 nan 0.000 0.429 67 W N 0.722 121.761 121.300 -0.435 0.000 2.355 67 W HA -0.085 4.577 4.660 0.003 0.000 0.309 67 W C 2.591 178.828 176.519 -0.470 0.000 1.206 67 W CA 1.221 58.253 57.345 -0.522 0.000 1.284 67 W CB -0.382 28.597 29.460 -0.801 0.000 1.145 67 W HN 0.203 nan 8.180 nan 0.000 0.502 68 R N 0.775 121.162 120.500 -0.188 0.000 2.133 68 R HA -0.288 4.053 4.340 0.002 0.000 0.247 68 R C 2.209 178.410 176.300 -0.165 0.000 1.151 68 R CA 2.188 58.176 56.100 -0.187 0.000 0.971 68 R CB -0.521 29.697 30.300 -0.137 0.000 0.866 68 R HN 0.313 nan 8.270 nan 0.000 0.447 69 Q N 0.382 120.083 119.800 -0.165 0.000 1.965 69 Q HA -0.155 4.187 4.340 0.002 0.000 0.200 69 Q C 2.254 178.163 176.000 -0.153 0.000 0.981 69 Q CA 1.590 57.307 55.803 -0.143 0.000 0.834 69 Q CB -0.152 28.498 28.738 -0.148 0.000 0.900 69 Q HN 0.444 nan 8.270 nan 0.000 0.426 70 L N 0.665 121.761 121.223 -0.212 0.000 2.137 70 L HA -0.254 4.087 4.340 0.002 0.000 0.213 70 L C 2.389 179.176 176.870 -0.139 0.000 1.085 70 L CA 1.115 55.837 54.840 -0.196 0.000 0.760 70 L CB -0.348 41.512 42.059 -0.332 0.000 0.893 70 L HN 0.368 nan 8.230 nan 0.000 0.434 71 I N -0.801 119.647 120.570 -0.203 0.000 2.500 71 I HA -0.213 3.959 4.170 0.002 0.000 0.252 71 I C 2.576 178.601 176.117 -0.153 0.000 1.142 71 I CA 0.924 62.053 61.300 -0.285 0.000 1.451 71 I CB -0.235 37.432 38.000 -0.555 0.000 1.093 71 I HN 0.327 nan 8.210 nan 0.000 0.430 72 E N 1.833 121.981 120.200 -0.087 0.000 2.152 72 E HA -0.240 4.111 4.350 0.002 0.000 0.192 72 E C 2.151 178.803 176.600 0.086 0.000 0.983 72 E CA 0.996 57.415 56.400 0.033 0.000 0.818 72 E CB 0.093 29.798 29.700 0.007 0.000 0.758 72 E HN 0.339 nan 8.360 nan 0.000 0.467 73 K N 0.389 120.792 120.400 0.005 0.000 2.314 73 K HA 0.058 4.379 4.320 0.002 0.000 0.198 73 K C 0.804 177.400 176.600 -0.007 0.000 1.045 73 K CA 0.506 56.809 56.287 0.027 0.000 0.988 73 K CB 0.172 32.664 32.500 -0.014 0.000 0.783 73 K HN 0.125 nan 8.250 nan 0.000 0.484 74 G N 1.178 109.924 108.800 -0.091 0.000 2.572 74 G HA2 0.141 4.103 3.960 0.002 0.000 0.261 74 G HA3 0.141 4.103 3.960 0.002 0.000 0.261 74 G C -2.185 172.469 174.900 -0.410 0.000 1.197 74 G CA -1.083 43.933 45.100 -0.140 0.000 0.870 74 G HN 0.034 nan 8.290 nan 0.000 0.548 75 P HA 0.037 nan 4.420 nan 0.000 0.245 75 P C 0.537 177.544 177.300 -0.488 0.000 1.206 75 P CA 0.229 63.078 63.100 -0.418 0.000 0.781 75 P CB 0.369 32.019 31.700 -0.083 0.000 0.994 76 Q N 0.727 120.331 119.800 -0.327 0.000 2.780 76 Q HA 0.031 4.372 4.340 0.002 0.000 0.234 76 Q C -0.889 175.035 176.000 -0.126 0.000 1.355 76 Q CA 0.147 55.888 55.803 -0.105 0.000 0.919 76 Q CB -1.552 27.283 28.738 0.161 0.000 1.645 76 Q HN 0.262 nan 8.270 nan 0.000 0.568 77 Y N 0.880 121.233 120.300 0.087 0.000 2.496 77 Y HA 0.661 5.212 4.550 0.002 0.000 0.325 77 Y C 1.424 177.299 175.900 -0.041 0.000 1.271 77 Y CA -0.133 57.978 58.100 0.019 0.000 1.368 77 Y CB 1.180 39.663 38.460 0.038 0.000 1.415 77 Y HN 0.714 nan 8.280 nan 0.000 0.527 78 G N 0.108 108.913 108.800 0.008 0.000 2.660 78 G HA2 -0.305 3.656 3.960 0.002 0.000 0.215 78 G HA3 -0.305 3.656 3.960 0.002 0.000 0.215 78 G C 0.704 175.569 174.900 -0.060 0.000 1.345 78 G CA -0.061 44.956 45.100 -0.138 0.000 0.877 78 G HN 0.902 nan 8.290 nan 0.000 0.549 79 S N -1.110 114.560 115.700 -0.050 0.000 2.383 79 S HA -0.073 4.398 4.470 0.002 0.000 0.229 79 S C 2.592 177.205 174.600 0.022 0.000 1.030 79 S CA 2.439 60.628 58.200 -0.018 0.000 1.002 79 S CB -0.289 62.907 63.200 -0.007 0.000 0.829 79 S HN 1.030 nan 8.310 nan 0.000 0.467 80 L N 1.911 123.157 121.223 0.037 0.000 2.201 80 L HA 0.093 4.434 4.340 0.002 0.000 0.212 80 L C 2.536 179.483 176.870 0.128 0.000 1.105 80 L CA 1.767 56.642 54.840 0.057 0.000 0.775 80 L CB -0.810 41.266 42.059 0.028 0.000 0.913 80 L HN 0.487 nan 8.230 nan 0.000 0.440 81 E N -0.199 120.077 120.200 0.127 0.000 2.012 81 E HA -0.295 4.056 4.350 0.002 0.000 0.197 81 E C 2.300 178.977 176.600 0.129 0.000 1.007 81 E CA 1.353 57.852 56.400 0.166 0.000 0.816 81 E CB 0.071 29.852 29.700 0.135 0.000 0.762 81 E HN 0.251 nan 8.360 nan 0.000 0.451 82 R N 0.428 120.968 120.500 0.067 0.000 2.136 82 R HA -0.220 4.122 4.340 0.002 0.000 0.242 82 R C 2.394 178.739 176.300 0.075 0.000 1.131 82 R CA 2.012 58.138 56.100 0.043 0.000 0.937 82 R CB -0.958 29.351 30.300 0.015 0.000 0.863 82 R HN 0.352 nan 8.270 nan 0.000 0.435 83 A N -0.408 122.466 122.820 0.090 0.000 1.948 83 A HA -0.223 4.098 4.320 0.002 0.000 0.220 83 A C 1.931 179.622 177.584 0.177 0.000 1.177 83 A CA 1.610 53.706 52.037 0.099 0.000 0.636 83 A CB -0.837 18.203 19.000 0.068 0.000 0.815 83 A HN 0.616 nan 8.150 nan 0.000 0.449 84 W N 0.534 121.816 121.300 -0.029 0.000 2.441 84 W HA 0.068 4.731 4.660 0.004 0.000 0.302 84 W C 2.209 178.704 176.519 -0.039 0.000 1.191 84 W CA 1.080 58.400 57.345 -0.042 0.000 1.327 84 W CB -1.014 28.411 29.460 -0.059 0.000 1.128 84 W HN 0.246 nan 8.180 nan 0.000 0.522 85 G N 0.607 109.448 108.800 0.067 0.000 2.462 85 G HA2 -0.194 3.768 3.960 0.002 0.000 0.220 85 G HA3 -0.194 3.768 3.960 0.002 0.000 0.220 85 G C 1.674 176.555 174.900 -0.031 0.000 1.121 85 G CA 1.566 46.605 45.100 -0.102 0.000 0.758 85 G HN 0.403 nan 8.290 nan 0.000 0.559 86 A N 1.433 124.278 122.820 0.041 0.000 1.883 86 A HA -0.066 4.255 4.320 0.002 0.000 0.217 86 A C 2.332 179.957 177.584 0.069 0.000 1.186 86 A CA 1.432 53.498 52.037 0.048 0.000 0.624 86 A CB -0.365 18.671 19.000 0.060 0.000 0.822 86 A HN 0.273 nan 8.150 nan 0.000 0.444 87 I N 0.102 120.744 120.570 0.120 0.000 2.181 87 I HA -0.326 3.845 4.170 0.002 0.000 0.247 87 I C 2.490 178.712 176.117 0.174 0.000 1.081 87 I CA 1.835 63.245 61.300 0.184 0.000 1.340 87 I CB -1.109 37.057 38.000 0.276 0.000 1.036 87 I HN 0.379 nan 8.210 nan 0.000 0.417 88 M N 0.027 119.649 119.600 0.036 0.000 2.279 88 M HA -0.126 4.356 4.480 0.002 0.000 0.264 88 M C 2.307 178.637 176.300 0.050 0.000 1.062 88 M CA 1.979 57.265 55.300 -0.024 0.000 1.099 88 M CB -1.983 30.516 32.600 -0.168 0.000 1.394 88 M HN 0.434 nan 8.290 nan 0.000 0.426 89 T N -0.578 114.001 114.554 0.041 0.000 2.851 89 T HA -0.130 4.221 4.350 0.002 0.000 0.262 89 T C 1.608 176.342 174.700 0.056 0.000 1.043 89 T CA 1.324 63.447 62.100 0.039 0.000 1.140 89 T CB -0.484 68.395 68.868 0.018 0.000 0.872 89 T HN 0.450 nan 8.240 nan 0.000 0.446 90 E N 3.239 123.480 120.200 0.068 0.000 2.136 90 E HA -0.198 4.153 4.350 0.002 0.000 0.202 90 E C 2.244 178.895 176.600 0.085 0.000 1.019 90 E CA 1.870 58.300 56.400 0.049 0.000 0.819 90 E CB -1.073 28.676 29.700 0.082 0.000 0.739 90 E HN 0.603 nan 8.360 nan 0.000 0.458 91 A N 0.822 123.749 122.820 0.178 0.000 1.908 91 A HA -0.240 4.082 4.320 0.002 0.000 0.218 91 A C 2.030 179.682 177.584 0.113 0.000 1.181 91 A CA 1.892 54.058 52.037 0.216 0.000 0.627 91 A CB -0.811 18.480 19.000 0.485 0.000 0.818 91 A HN 0.352 nan 8.150 nan 0.000 0.445 92 D N -0.176 120.280 120.400 0.093 0.000 2.084 92 D HA -0.101 4.541 4.640 0.002 0.000 0.194 92 D C 1.592 177.910 176.300 0.029 0.000 0.990 92 D CA 1.097 55.127 54.000 0.051 0.000 0.826 92 D CB -0.184 40.638 40.800 0.036 0.000 0.971 92 D HN 0.155 nan 8.370 nan 0.000 0.453 93 K N 0.582 120.998 120.400 0.026 0.000 2.555 93 K HA 0.028 4.350 4.320 0.002 0.000 0.193 93 K C 1.562 178.172 176.600 0.015 0.000 1.032 93 K CA 0.080 56.377 56.287 0.016 0.000 1.004 93 K CB 0.267 32.774 32.500 0.010 0.000 0.804 93 K HN 0.123 nan 8.250 nan 0.000 0.496 94 V N -0.634 119.289 119.914 0.014 0.000 3.431 94 V HA -0.026 4.095 4.120 0.002 0.000 0.253 94 V C 2.241 178.330 176.094 -0.009 0.000 1.184 94 V CA 0.834 63.154 62.300 0.033 0.000 1.104 94 V CB 0.450 32.298 31.823 0.041 0.000 0.799 94 V HN 0.248 nan 8.190 nan 0.000 0.462 95 S N 0.694 116.363 115.700 -0.051 0.000 2.349 95 S HA -0.294 4.178 4.470 0.002 0.000 0.216 95 S C 2.073 176.677 174.600 0.007 0.000 1.033 95 S CA 2.270 60.435 58.200 -0.057 0.000 1.021 95 S CB -0.319 62.863 63.200 -0.030 0.000 0.968 95 S HN 0.673 nan 8.310 nan 0.000 0.426 96 E N 0.065 120.271 120.200 0.010 0.000 2.114 96 E HA -0.166 4.185 4.350 0.002 0.000 0.199 96 E C 2.002 178.607 176.600 0.009 0.000 1.008 96 E CA 1.446 57.853 56.400 0.011 0.000 0.810 96 E CB -0.208 29.498 29.700 0.010 0.000 0.739 96 E HN 0.471 nan 8.360 nan 0.000 0.456 97 L N 0.210 121.438 121.223 0.009 0.000 2.376 97 L HA -0.110 4.232 4.340 0.002 0.000 0.219 97 L C 2.303 179.123 176.870 -0.083 0.000 1.133 97 L CA 1.150 55.976 54.840 -0.023 0.000 0.816 97 L CB -0.954 41.101 42.059 -0.006 0.000 0.933 97 L HN 0.338 nan 8.230 nan 0.000 0.449 98 H N -0.576 118.445 119.070 -0.082 0.000 2.320 98 H HA -0.073 4.484 4.556 0.002 0.000 0.309 98 H C 2.069 177.368 175.328 -0.048 0.000 1.057 98 H CA 0.939 56.937 56.048 -0.083 0.000 1.374 98 H CB 0.412 30.085 29.762 -0.148 0.000 1.421 98 H HN 0.145 nan 8.280 nan 0.000 0.532 99 Q N 1.287 121.140 119.800 0.088 0.000 2.197 99 Q HA -0.207 4.134 4.340 0.002 0.000 0.211 99 Q C 2.106 178.115 176.000 0.014 0.000 0.993 99 Q CA 1.922 57.751 55.803 0.044 0.000 0.883 99 Q CB -0.139 28.614 28.738 0.026 0.000 0.916 99 Q HN 0.492 nan 8.270 nan 0.000 0.418 100 E N -1.316 118.882 120.200 -0.004 0.000 2.110 100 E HA -0.162 4.189 4.350 0.002 0.000 0.193 100 E C 1.686 178.271 176.600 -0.026 0.000 0.988 100 E CA 1.238 57.627 56.400 -0.017 0.000 0.804 100 E CB 0.111 29.798 29.700 -0.022 0.000 0.745 100 E HN 0.269 nan 8.360 nan 0.000 0.458 101 V N 1.775 121.663 119.914 -0.043 0.000 2.407 101 V HA -0.267 3.854 4.120 0.002 0.000 0.248 101 V C 2.486 178.567 176.094 -0.022 0.000 1.055 101 V CA 2.044 64.320 62.300 -0.041 0.000 1.049 101 V CB -0.598 31.178 31.823 -0.079 0.000 0.662 101 V HN 0.296 nan 8.190 nan 0.000 0.455 102 K N 0.661 121.061 120.400 -0.001 0.000 1.969 102 K HA -0.272 4.049 4.320 0.002 0.000 0.216 102 K C 2.026 178.612 176.600 -0.023 0.000 1.048 102 K CA 2.366 58.654 56.287 0.000 0.000 0.948 102 K CB -0.429 32.083 32.500 0.020 0.000 0.726 102 K HN 0.406 nan 8.250 nan 0.000 0.442 103 N N 1.340 120.029 118.700 -0.019 0.000 2.073 103 N HA -0.250 4.492 4.740 0.002 0.000 0.199 103 N C 1.675 177.152 175.510 -0.056 0.000 1.023 103 N CA 1.976 55.009 53.050 -0.028 0.000 0.880 103 N CB -0.461 38.015 38.487 -0.019 0.000 1.052 103 N HN 0.336 nan 8.380 nan 0.000 0.449 104 N N 0.602 119.259 118.700 -0.072 0.000 2.120 104 N HA -0.104 4.637 4.740 0.002 0.000 0.188 104 N C 1.649 177.013 175.510 -0.244 0.000 1.024 104 N CA 0.947 53.909 53.050 -0.146 0.000 0.852 104 N CB -0.244 38.180 38.487 -0.106 0.000 1.003 104 N HN 0.280 nan 8.380 nan 0.000 0.424 105 L N 0.591 121.712 121.223 -0.171 0.000 2.017 105 L HA -0.135 4.207 4.340 0.002 0.000 0.208 105 L C 2.454 179.256 176.870 -0.114 0.000 1.073 105 L CA 0.908 55.654 54.840 -0.158 0.000 0.745 105 L CB -0.440 41.575 42.059 -0.074 0.000 0.894 105 L HN 0.198 nan 8.230 nan 0.000 0.432 106 L N -0.501 120.677 121.223 -0.074 0.000 2.109 106 L HA -0.154 4.187 4.340 0.002 0.000 0.207 106 L C 2.028 178.872 176.870 -0.043 0.000 1.086 106 L CA 0.936 55.748 54.840 -0.045 0.000 0.760 106 L CB -0.468 41.575 42.059 -0.026 0.000 0.910 106 L HN 0.350 nan 8.230 nan 0.000 0.437 107 N N -0.747 117.919 118.700 -0.057 0.000 2.405 107 N HA -0.098 4.643 4.740 0.002 0.000 0.175 107 N C 1.649 177.129 175.510 -0.050 0.000 1.051 107 N CA 0.659 53.685 53.050 -0.041 0.000 0.899 107 N CB 0.365 38.832 38.487 -0.034 0.000 1.000 107 N HN 0.351 nan 8.380 nan 0.000 0.451 108 E N 0.449 120.587 120.200 -0.104 0.000 2.279 108 E HA 0.070 4.421 4.350 0.002 0.000 0.199 108 E C 0.635 177.171 176.600 -0.106 0.000 0.893 108 E CA 0.632 56.965 56.400 -0.111 0.000 0.978 108 E CB -0.063 29.529 29.700 -0.180 0.000 0.964 108 E HN -0.022 nan 8.360 nan 0.000 0.486 109 D N 0.921 121.206 120.400 -0.192 0.000 2.103 109 D HA -0.079 4.562 4.640 0.002 0.000 0.199 109 D C 1.981 178.261 176.300 -0.033 0.000 0.978 109 D CA 1.309 55.242 54.000 -0.111 0.000 0.829 109 D CB -0.152 40.567 40.800 -0.134 0.000 0.981 109 D HN 0.211 nan 8.370 nan 0.000 0.464 110 L N 0.866 122.068 121.223 -0.036 0.000 1.955 110 L HA -0.204 4.138 4.340 0.002 0.000 0.213 110 L C 2.173 179.067 176.870 0.039 0.000 1.072 110 L CA 1.593 56.433 54.840 0.000 0.000 0.755 110 L CB -0.184 41.869 42.059 -0.009 0.000 0.888 110 L HN -0.068 nan 8.230 nan 0.000 0.432 111 E N 0.327 120.545 120.200 0.030 0.000 2.086 111 E HA -0.362 3.990 4.350 0.002 0.000 0.205 111 E C 2.131 178.795 176.600 0.107 0.000 1.027 111 E CA 2.008 58.441 56.400 0.055 0.000 0.830 111 E CB -0.301 29.421 29.700 0.037 0.000 0.751 111 E HN 0.440 nan 8.360 nan 0.000 0.456 112 K N 0.210 120.686 120.400 0.126 0.000 2.097 112 K HA -0.211 4.110 4.320 0.002 0.000 0.214 112 K C 2.122 178.938 176.600 0.359 0.000 1.052 112 K CA 1.844 58.272 56.287 0.234 0.000 0.932 112 K CB -0.296 32.336 32.500 0.219 0.000 0.716 112 K HN -0.002 nan 8.250 nan 0.000 0.455 113 V N 0.583 120.693 119.914 0.328 0.000 2.535 113 V HA -0.154 3.967 4.120 0.002 0.000 0.246 113 V C 2.235 178.455 176.094 0.210 0.000 1.045 113 V CA 1.481 63.994 62.300 0.356 0.000 1.058 113 V CB -0.233 31.741 31.823 0.252 0.000 0.689 113 V HN 0.356 nan 8.190 nan 0.000 0.461 114 K N -0.030 120.454 120.400 0.139 0.000 2.074 114 K HA -0.237 4.085 4.320 0.002 0.000 0.209 114 K C 1.899 178.559 176.600 0.100 0.000 1.048 114 K CA 2.018 58.361 56.287 0.095 0.000 0.926 114 K CB -0.151 32.388 32.500 0.065 0.000 0.713 114 K HN 0.459 nan 8.250 nan 0.000 0.444 115 N N -0.212 118.555 118.700 0.111 0.000 2.173 115 N HA -0.148 4.593 4.740 0.002 0.000 0.184 115 N C 1.419 176.970 175.510 0.069 0.000 1.025 115 N CA 1.094 54.194 53.050 0.083 0.000 0.852 115 N CB -0.516 38.020 38.487 0.082 0.000 0.998 115 N HN 0.366 nan 8.380 nan 0.000 0.427 116 W N 2.737 123.951 121.300 -0.144 0.000 2.350 116 W HA -0.150 4.512 4.660 0.003 0.000 0.289 116 W C 2.370 178.768 176.519 -0.202 0.000 1.215 116 W CA 1.304 58.455 57.345 -0.323 0.000 1.236 116 W CB -0.024 28.858 29.460 -0.963 0.000 1.130 116 W HN 0.146 nan 8.180 nan 0.000 0.541 117 Q N 0.625 120.589 119.800 0.274 0.000 2.167 117 Q HA -0.230 4.112 4.340 0.002 0.000 0.202 117 Q C 1.878 177.925 176.000 0.078 0.000 0.970 117 Q CA 1.453 57.399 55.803 0.239 0.000 0.855 117 Q CB -0.194 28.656 28.738 0.187 0.000 0.911 117 Q HN 0.076 nan 8.270 nan 0.000 0.438 118 K N 0.546 120.956 120.400 0.017 0.000 2.305 118 K HA -0.044 4.277 4.320 0.002 0.000 0.199 118 K C 0.884 177.401 176.600 -0.139 0.000 1.047 118 K CA 1.252 57.527 56.287 -0.021 0.000 0.976 118 K CB 0.182 32.691 32.500 0.013 0.000 0.765 118 K HN 0.214 nan 8.250 nan 0.000 0.474 119 D N -0.922 119.367 120.400 -0.185 0.000 2.305 119 D HA 0.083 4.724 4.640 0.002 0.000 0.206 119 D C 1.006 177.114 176.300 -0.319 0.000 0.974 119 D CA 0.875 54.751 54.000 -0.207 0.000 0.871 119 D CB 0.322 41.011 40.800 -0.184 0.000 0.947 119 D HN 0.226 nan 8.370 nan 0.000 0.516 120 A N -0.975 121.600 122.820 -0.408 0.000 2.308 120 A HA 0.218 4.539 4.320 0.002 0.000 0.217 120 A C -0.215 177.243 177.584 -0.210 0.000 1.216 120 A CA 0.142 51.961 52.037 -0.364 0.000 0.864 120 A CB -0.025 18.487 19.000 -0.814 0.000 0.902 120 A HN 0.188 nan 8.150 nan 0.000 0.499 121 Y N -1.345 118.713 120.300 -0.404 0.000 2.571 121 Y HA 0.548 5.100 4.550 0.002 0.000 0.341 121 Y C -0.523 175.009 175.900 -0.613 0.000 1.076 121 Y CA -1.085 56.912 58.100 -0.172 0.000 1.029 121 Y CB 1.552 40.162 38.460 0.251 0.000 1.308 121 Y HN 0.243 nan 8.280 nan 0.000 0.461 122 H N 0.953 120.118 119.070 0.158 0.000 2.966 122 H HA 0.217 4.774 4.556 0.003 0.000 0.347 122 H C -1.445 173.677 175.328 -0.344 0.000 1.048 122 H CA -1.112 54.884 56.048 -0.087 0.000 1.295 122 H CB 2.587 32.307 29.762 -0.069 0.000 1.744 122 H HN 0.491 nan 8.280 nan 0.000 0.513 123 K N 3.815 123.959 120.400 -0.428 0.000 2.219 123 K HA 0.060 4.381 4.320 0.002 0.000 0.280 123 K C -0.133 176.306 176.600 -0.268 0.000 1.104 123 K CA -0.623 55.294 56.287 -0.616 0.000 0.925 123 K CB 0.383 32.486 32.500 -0.662 0.000 1.261 123 K HN 0.406 nan 8.250 nan 0.000 0.445 124 Q N 3.283 122.971 119.800 -0.187 0.000 2.304 124 Q HA -0.132 4.209 4.340 0.002 0.000 0.315 124 Q C 1.121 177.069 176.000 -0.087 0.000 1.075 124 Q CA 0.239 55.983 55.803 -0.098 0.000 0.988 124 Q CB 0.362 29.066 28.738 -0.057 0.000 1.146 124 Q HN 0.738 nan 8.270 nan 0.000 0.383 125 I N 2.306 122.837 120.570 -0.064 0.000 2.423 125 I HA -0.282 3.889 4.170 0.002 0.000 0.254 125 I C 1.608 177.703 176.117 -0.036 0.000 1.151 125 I CA 1.456 62.726 61.300 -0.050 0.000 1.421 125 I CB -0.034 37.943 38.000 -0.038 0.000 1.079 125 I HN 0.581 nan 8.210 nan 0.000 0.431 126 M N 0.366 119.948 119.600 -0.031 0.000 2.084 126 M HA 0.102 4.583 4.480 0.002 0.000 0.259 126 M C 1.286 177.580 176.300 -0.009 0.000 1.072 126 M CA 1.684 56.974 55.300 -0.016 0.000 1.107 126 M CB -1.223 31.371 32.600 -0.011 0.000 1.299 126 M HN 0.447 nan 8.290 nan 0.000 0.413 127 G N -2.316 106.480 108.800 -0.007 0.000 2.322 127 G HA2 0.456 4.418 3.960 0.002 0.000 0.295 127 G HA3 0.456 4.418 3.960 0.002 0.000 0.295 127 G C -0.685 174.214 174.900 -0.001 0.000 1.369 127 G CA -0.454 44.638 45.100 -0.013 0.000 0.821 127 G HN 0.362 nan 8.290 nan 0.000 0.536 128 G N -1.431 107.372 108.800 0.005 0.000 2.890 128 G HA2 0.648 4.609 3.960 0.002 0.000 0.199 128 G HA3 0.648 4.609 3.960 0.002 0.000 0.199 128 G C -1.025 173.887 174.900 0.021 0.000 1.729 128 G CA -0.363 44.777 45.100 0.067 0.000 0.767 128 G HN 0.641 nan 8.290 nan 0.000 0.804 129 F N 0.057 120.027 119.950 0.032 0.000 2.675 129 F HA 0.425 4.954 4.527 0.002 0.000 0.324 129 F C 1.212 177.032 175.800 0.034 0.000 1.106 129 F CA -0.793 57.233 58.000 0.042 0.000 0.970 129 F CB 2.369 41.416 39.000 0.078 0.000 1.385 129 F HN 0.380 nan 8.300 nan 0.000 0.489 130 K N 0.125 120.694 120.400 0.282 0.000 1.973 130 K HA -0.148 4.173 4.320 0.002 0.000 0.212 130 K C 1.270 177.885 176.600 0.025 0.000 1.047 130 K CA 2.049 58.410 56.287 0.123 0.000 0.937 130 K CB -0.473 32.137 32.500 0.183 0.000 0.721 130 K HN 0.595 nan 8.250 nan 0.000 0.440 131 E N 0.440 120.617 120.200 -0.038 0.000 2.479 131 E HA -0.011 4.341 4.350 0.002 0.000 0.193 131 E C 1.044 177.651 176.600 0.011 0.000 1.049 131 E CA 0.522 56.853 56.400 -0.115 0.000 0.870 131 E CB 0.059 29.545 29.700 -0.357 0.000 0.944 131 E HN 0.568 nan 8.360 nan 0.000 0.492 132 T N -1.077 113.539 114.554 0.104 0.000 2.746 132 T HA -0.143 4.208 4.350 0.002 0.000 0.267 132 T C 1.724 176.498 174.700 0.123 0.000 1.039 132 T CA 1.003 63.185 62.100 0.137 0.000 1.142 132 T CB -0.077 68.903 68.868 0.186 0.000 0.866 132 T HN -0.061 nan 8.240 nan 0.000 0.444 133 K N 1.376 121.834 120.400 0.097 0.000 1.984 133 K HA 0.084 4.406 4.320 0.002 0.000 0.209 133 K C 2.547 179.174 176.600 0.046 0.000 1.046 133 K CA 1.493 57.824 56.287 0.073 0.000 0.934 133 K CB -0.489 32.041 32.500 0.049 0.000 0.717 133 K HN 0.561 nan 8.250 nan 0.000 0.438 134 E N 0.131 120.332 120.200 0.001 0.000 2.070 134 E HA -0.240 4.112 4.350 0.002 0.000 0.197 134 E C 1.992 178.558 176.600 -0.056 0.000 1.004 134 E CA 1.336 57.710 56.400 -0.044 0.000 0.805 134 E CB -0.231 29.414 29.700 -0.092 0.000 0.744 134 E HN 0.345 nan 8.360 nan 0.000 0.451 135 A N 1.372 124.176 122.820 -0.027 0.000 1.865 135 A HA -0.286 4.035 4.320 0.002 0.000 0.217 135 A C 2.119 179.765 177.584 0.102 0.000 1.191 135 A CA 1.890 53.917 52.037 -0.017 0.000 0.623 135 A CB -0.613 18.463 19.000 0.127 0.000 0.826 135 A HN 0.205 nan 8.150 nan 0.000 0.444 136 E N 0.640 120.970 120.200 0.215 0.000 2.035 136 E HA -0.240 4.112 4.350 0.002 0.000 0.204 136 E C 1.589 178.300 176.600 0.185 0.000 1.025 136 E CA 2.132 58.716 56.400 0.307 0.000 0.835 136 E CB -0.378 29.465 29.700 0.239 0.000 0.764 136 E HN 0.585 nan 8.360 nan 0.000 0.457 137 D N -0.529 119.926 120.400 0.091 0.000 2.092 137 D HA -0.155 4.487 4.640 0.002 0.000 0.193 137 D C 1.962 178.255 176.300 -0.012 0.000 0.994 137 D CA 1.552 55.578 54.000 0.042 0.000 0.828 137 D CB -0.987 39.826 40.800 0.020 0.000 0.963 137 D HN 0.424 nan 8.370 nan 0.000 0.450 138 G N 0.407 109.163 108.800 -0.073 0.000 2.624 138 G HA2 -0.322 3.639 3.960 0.002 0.000 0.221 138 G HA3 -0.322 3.639 3.960 0.002 0.000 0.221 138 G C 1.629 176.397 174.900 -0.219 0.000 1.169 138 G CA 0.885 45.877 45.100 -0.180 0.000 0.771 138 G HN 0.270 nan 8.290 nan 0.000 0.598 139 F N 0.080 119.936 119.950 -0.158 0.000 2.206 139 F HA 0.119 4.648 4.527 0.002 0.000 0.298 139 F C 2.883 178.423 175.800 -0.433 0.000 1.090 139 F CA 0.995 58.759 58.000 -0.393 0.000 1.323 139 F CB -0.062 38.437 39.000 -0.834 0.000 1.028 139 F HN -0.004 nan 8.300 nan 0.000 0.492 140 R N 0.933 121.369 120.500 -0.107 0.000 2.080 140 R HA -0.179 4.163 4.340 0.002 0.000 0.236 140 R C 1.939 178.253 176.300 0.024 0.000 1.137 140 R CA 1.633 57.721 56.100 -0.020 0.000 0.943 140 R CB -0.167 30.178 30.300 0.075 0.000 0.846 140 R HN -0.088 nan 8.270 nan 0.000 0.431 141 K N -0.479 119.933 120.400 0.019 0.000 2.155 141 K HA 0.110 4.432 4.320 0.002 0.000 0.203 141 K C 1.678 178.312 176.600 0.058 0.000 1.052 141 K CA 1.300 57.608 56.287 0.036 0.000 0.948 141 K CB -0.167 32.343 32.500 0.017 0.000 0.728 141 K HN 0.282 nan 8.250 nan 0.000 0.448 142 A N 0.206 123.052 122.820 0.043 0.000 2.119 142 A HA -0.120 4.202 4.320 0.002 0.000 0.217 142 A C 2.033 179.746 177.584 0.214 0.000 1.153 142 A CA 1.154 53.242 52.037 0.085 0.000 0.692 142 A CB -0.221 18.792 19.000 0.020 0.000 0.799 142 A HN 0.363 nan 8.150 nan 0.000 0.458 143 Q N -0.683 119.240 119.800 0.206 0.000 2.349 143 Q HA 0.026 4.368 4.340 0.002 0.000 0.209 143 Q C 1.931 178.085 176.000 0.256 0.000 0.920 143 Q CA 0.631 56.643 55.803 0.348 0.000 0.901 143 Q CB -0.028 28.840 28.738 0.216 0.000 1.021 143 Q HN 0.600 nan 8.270 nan 0.000 0.519 144 K N 0.418 120.917 120.400 0.165 0.000 2.052 144 K HA -0.202 4.120 4.320 0.002 0.000 0.215 144 K C -0.969 175.704 176.600 0.121 0.000 1.053 144 K CA 2.162 58.523 56.287 0.124 0.000 0.934 144 K CB -0.647 31.907 32.500 0.088 0.000 0.717 144 K HN 0.210 nan 8.250 nan 0.000 0.450 145 P HA -0.227 nan 4.420 nan 0.000 0.215 145 P C 0.855 178.210 177.300 0.092 0.000 1.157 145 P CA 1.153 64.320 63.100 0.113 0.000 0.874 145 P CB -0.205 31.588 31.700 0.156 0.000 0.790 146 W N 0.360 121.606 121.300 -0.090 0.000 2.584 146 W HA 0.106 4.768 4.660 0.003 0.000 0.264 146 W C 1.866 178.255 176.519 -0.216 0.000 1.264 146 W CA 1.274 58.441 57.345 -0.297 0.000 1.306 146 W CB -0.489 28.418 29.460 -0.921 0.000 1.110 146 W HN -0.099 nan 8.180 nan 0.000 0.606 147 A N 0.666 123.577 122.820 0.153 0.000 1.897 147 A HA -0.184 4.137 4.320 0.002 0.000 0.215 147 A C 2.054 179.648 177.584 0.017 0.000 1.181 147 A CA 1.581 53.688 52.037 0.117 0.000 0.620 147 A CB -0.730 18.348 19.000 0.130 0.000 0.821 147 A HN 0.231 nan 8.150 nan 0.000 0.443 148 K N -0.706 119.691 120.400 -0.006 0.000 2.217 148 K HA -0.092 4.229 4.320 0.002 0.000 0.202 148 K C 1.981 178.529 176.600 -0.088 0.000 1.051 148 K CA 1.432 57.701 56.287 -0.030 0.000 0.952 148 K CB -0.013 32.478 32.500 -0.015 0.000 0.736 148 K HN 0.327 nan 8.250 nan 0.000 0.453 149 K N -0.025 120.273 120.400 -0.170 0.000 2.186 149 K HA 0.014 4.335 4.320 0.002 0.000 0.202 149 K C 1.787 178.215 176.600 -0.287 0.000 1.052 149 K CA 0.673 56.809 56.287 -0.251 0.000 0.965 149 K CB 0.096 32.373 32.500 -0.371 0.000 0.746 149 K HN -0.062 nan 8.250 nan 0.000 0.457 150 M N 0.995 120.407 119.600 -0.314 0.000 2.349 150 M HA -0.031 4.451 4.480 0.002 0.000 0.266 150 M C 1.527 177.769 176.300 -0.098 0.000 1.076 150 M CA 1.373 56.530 55.300 -0.238 0.000 1.126 150 M CB 0.007 32.520 32.600 -0.147 0.000 1.392 150 M HN 0.147 nan 8.290 nan 0.000 0.440 151 K N -0.098 120.261 120.400 -0.069 0.000 2.155 151 K HA -0.148 4.173 4.320 0.002 0.000 0.203 151 K C 1.527 178.110 176.600 -0.028 0.000 1.052 151 K CA 1.724 57.994 56.287 -0.028 0.000 0.948 151 K CB -0.571 31.922 32.500 -0.012 0.000 0.728 151 K HN 0.559 nan 8.250 nan 0.000 0.448 152 E N 1.414 121.586 120.200 -0.046 0.000 2.158 152 E HA -0.139 4.212 4.350 0.002 0.000 0.191 152 E C 2.286 178.876 176.600 -0.017 0.000 0.982 152 E CA 0.625 57.006 56.400 -0.031 0.000 0.823 152 E CB -0.469 29.206 29.700 -0.042 0.000 0.766 152 E HN 0.379 nan 8.360 nan 0.000 0.468 153 L N 1.238 122.435 121.223 -0.043 0.000 2.083 153 L HA -0.199 4.142 4.340 0.002 0.000 0.209 153 L C 2.570 179.476 176.870 0.060 0.000 1.083 153 L CA 2.075 56.916 54.840 0.000 0.000 0.752 153 L CB -0.096 41.908 42.059 -0.090 0.000 0.899 153 L HN 0.133 nan 8.230 nan 0.000 0.433 154 E N 0.387 120.594 120.200 0.011 0.000 2.072 154 E HA -0.197 4.154 4.350 0.002 0.000 0.191 154 E C 1.929 178.522 176.600 -0.011 0.000 0.985 154 E CA 1.617 58.019 56.400 0.003 0.000 0.801 154 E CB -0.199 29.501 29.700 -0.000 0.000 0.750 154 E HN 0.566 nan 8.360 nan 0.000 0.452 155 A N 0.100 122.919 122.820 -0.001 0.000 2.072 155 A HA 0.294 4.615 4.320 0.002 0.000 0.216 155 A C 2.226 179.814 177.584 0.006 0.000 1.156 155 A CA 1.094 53.130 52.037 -0.003 0.000 0.701 155 A CB -0.402 18.599 19.000 0.001 0.000 0.816 155 A HN 0.357 nan 8.150 nan 0.000 0.458 156 A N -0.208 122.633 122.820 0.036 0.000 2.067 156 A HA 0.010 4.332 4.320 0.002 0.000 0.217 156 A C 2.022 179.607 177.584 0.002 0.000 1.156 156 A CA 1.538 53.624 52.037 0.082 0.000 0.683 156 A CB -0.236 18.861 19.000 0.162 0.000 0.808 156 A HN 0.467 nan 8.150 nan 0.000 0.455 157 K N -0.144 120.180 120.400 -0.126 0.000 2.186 157 K HA 0.025 4.347 4.320 0.002 0.000 0.202 157 K C 1.810 178.226 176.600 -0.305 0.000 1.052 157 K CA 0.812 56.781 56.287 -0.530 0.000 0.965 157 K CB -0.079 32.115 32.500 -0.511 0.000 0.746 157 K HN 0.341 nan 8.250 nan 0.000 0.457 158 K N 0.178 120.490 120.400 -0.147 0.000 2.097 158 K HA -0.067 4.255 4.320 0.002 0.000 0.205 158 K C 2.045 178.643 176.600 -0.003 0.000 1.050 158 K CA 1.105 57.356 56.287 -0.060 0.000 0.938 158 K CB -0.021 32.458 32.500 -0.035 0.000 0.718 158 K HN 0.151 nan 8.250 nan 0.000 0.442 159 A N 0.607 123.430 122.820 0.004 0.000 1.898 159 A HA -0.198 4.123 4.320 0.002 0.000 0.216 159 A C 2.040 179.655 177.584 0.051 0.000 1.181 159 A CA 1.221 53.274 52.037 0.026 0.000 0.620 159 A CB -0.701 18.321 19.000 0.036 0.000 0.819 159 A HN 0.457 nan 8.150 nan 0.000 0.442 160 Y N -0.236 120.031 120.300 -0.055 0.000 2.163 160 Y HA -0.222 4.329 4.550 0.002 0.000 0.288 160 Y C 2.302 178.222 175.900 0.034 0.000 1.136 160 Y CA 2.300 60.383 58.100 -0.029 0.000 1.147 160 Y CB -0.373 38.027 38.460 -0.100 0.000 0.987 160 Y HN 0.439 nan 8.280 nan 0.000 0.509 161 H N -0.500 118.460 119.070 -0.183 0.000 2.545 161 H HA -0.032 4.526 4.556 0.002 0.000 0.282 161 H C 1.546 176.757 175.328 -0.194 0.000 1.020 161 H CA 1.340 57.252 56.048 -0.227 0.000 1.243 161 H CB 0.022 29.735 29.762 -0.081 0.000 1.377 161 H HN 0.403 nan 8.280 nan 0.000 0.581 162 L N -1.182 120.010 121.223 -0.050 0.000 2.515 162 L HA 0.308 4.649 4.340 0.002 0.000 0.223 162 L C 2.077 178.888 176.870 -0.098 0.000 1.079 162 L CA 0.693 55.497 54.840 -0.060 0.000 0.857 162 L CB -0.003 42.042 42.059 -0.024 0.000 1.050 162 L HN 0.155 nan 8.230 nan 0.000 0.476 163 A N -1.856 120.883 122.820 -0.135 0.000 1.984 163 A HA -0.137 4.185 4.320 0.002 0.000 0.214 163 A C 2.273 179.735 177.584 -0.202 0.000 1.173 163 A CA 1.010 52.968 52.037 -0.131 0.000 0.673 163 A CB -1.191 17.758 19.000 -0.085 0.000 0.830 163 A HN 0.499 nan 8.150 nan 0.000 0.453 164 C N -0.103 118.975 119.300 -0.370 0.000 2.456 164 C HA 0.096 4.558 4.460 0.002 0.000 0.279 164 C C 2.501 177.336 174.990 -0.259 0.000 1.427 164 C CA 1.298 60.076 59.018 -0.399 0.000 1.778 164 C CB -1.165 26.129 27.740 -0.744 0.000 1.842 164 C HN 0.645 nan 8.230 nan 0.000 0.531 165 K N 0.189 120.461 120.400 -0.214 0.000 2.137 165 K HA -0.032 4.290 4.320 0.002 0.000 0.202 165 K C 1.939 178.479 176.600 -0.100 0.000 1.052 165 K CA 1.004 57.206 56.287 -0.142 0.000 0.961 165 K CB -0.223 32.209 32.500 -0.114 0.000 0.741 165 K HN 0.399 nan 8.250 nan 0.000 0.452 166 E N 1.019 121.163 120.200 -0.093 0.000 2.274 166 E HA -0.161 4.191 4.350 0.002 0.000 0.194 166 E C 1.763 178.325 176.600 -0.063 0.000 0.996 166 E CA 0.549 56.909 56.400 -0.066 0.000 0.840 166 E CB 0.180 29.847 29.700 -0.055 0.000 0.772 166 E HN 0.400 nan 8.360 nan 0.000 0.491 167 E N 1.754 121.906 120.200 -0.081 0.000 2.031 167 E HA -0.190 4.162 4.350 0.002 0.000 0.193 167 E C 1.691 178.258 176.600 -0.056 0.000 0.994 167 E CA 1.135 57.495 56.400 -0.067 0.000 0.800 167 E CB 0.142 29.792 29.700 -0.084 0.000 0.752 167 E HN 0.172 nan 8.360 nan 0.000 0.447 168 K N 0.478 120.839 120.400 -0.065 0.000 2.025 168 K HA -0.146 4.175 4.320 0.002 0.000 0.207 168 K C 2.356 178.931 176.600 -0.041 0.000 1.049 168 K CA 1.094 57.350 56.287 -0.051 0.000 0.933 168 K CB -0.406 32.059 32.500 -0.058 0.000 0.714 168 K HN 0.086 nan 8.250 nan 0.000 0.438 169 L N 1.604 122.800 121.223 -0.045 0.000 2.051 169 L HA -0.235 4.107 4.340 0.002 0.000 0.214 169 L C 2.201 179.054 176.870 -0.029 0.000 1.076 169 L CA 2.130 56.949 54.840 -0.035 0.000 0.758 169 L CB -0.793 41.243 42.059 -0.037 0.000 0.890 169 L HN 0.160 nan 8.230 nan 0.000 0.433 170 A N -0.694 122.109 122.820 -0.030 0.000 1.969 170 A HA -0.173 4.149 4.320 0.002 0.000 0.218 170 A C 2.217 179.788 177.584 -0.020 0.000 1.169 170 A CA 1.950 53.973 52.037 -0.024 0.000 0.635 170 A CB -0.529 18.456 19.000 -0.024 0.000 0.810 170 A HN 0.607 nan 8.150 nan 0.000 0.445 171 M N -0.154 119.433 119.600 -0.022 0.000 2.254 171 M HA -0.091 4.390 4.480 0.002 0.000 0.265 171 M C 2.404 178.694 176.300 -0.017 0.000 1.066 171 M CA 1.826 57.114 55.300 -0.019 0.000 1.123 171 M CB -0.936 31.652 32.600 -0.020 0.000 1.388 171 M HN 0.695 nan 8.290 nan 0.000 0.425 172 T N -0.746 113.796 114.554 -0.019 0.000 2.732 172 T HA -0.064 4.287 4.350 0.002 0.000 0.261 172 T C 1.968 176.660 174.700 -0.014 0.000 1.040 172 T CA 0.668 62.758 62.100 -0.017 0.000 1.145 172 T CB -0.400 68.456 68.868 -0.019 0.000 0.866 172 T HN 0.271 nan 8.240 nan 0.000 0.427 173 R N 1.161 121.652 120.500 -0.015 0.000 2.139 173 R HA -0.063 4.279 4.340 0.002 0.000 0.243 173 R C 2.553 178.847 176.300 -0.011 0.000 1.145 173 R CA 1.512 57.605 56.100 -0.013 0.000 0.976 173 R CB -0.507 29.785 30.300 -0.014 0.000 0.866 173 R HN 0.624 nan 8.270 nan 0.000 0.449 174 E N 1.196 121.389 120.200 -0.012 0.000 2.024 174 E HA -0.101 4.250 4.350 0.002 0.000 0.190 174 E C 1.960 178.555 176.600 -0.009 0.000 0.974 174 E CA 0.686 57.080 56.400 -0.010 0.000 0.810 174 E CB -0.154 29.540 29.700 -0.010 0.000 0.775 174 E HN 0.185 nan 8.360 nan 0.000 0.453 175 M N 2.009 121.604 119.600 -0.010 0.000 2.082 175 M HA -0.213 4.269 4.480 0.002 0.000 0.258 175 M C 1.559 177.854 176.300 -0.008 0.000 1.069 175 M CA 2.643 57.938 55.300 -0.009 0.000 1.102 175 M CB -0.641 31.953 32.600 -0.009 0.000 1.336 175 M HN 0.009 nan 8.290 nan 0.000 0.404 176 N N 0.394 119.089 118.700 -0.009 0.000 2.494 176 N HA -0.091 4.651 4.740 0.002 0.000 0.182 176 N C 1.191 176.697 175.510 -0.007 0.000 1.076 176 N CA 1.435 54.480 53.050 -0.008 0.000 0.908 176 N CB -0.859 37.623 38.487 -0.009 0.000 0.967 176 N HN 0.572 nan 8.380 nan 0.000 0.449 177 S N -1.368 114.327 115.700 -0.007 0.000 2.605 177 S HA 0.107 4.579 4.470 0.002 0.000 0.217 177 S C 0.491 175.088 174.600 -0.005 0.000 0.958 177 S CA -0.657 57.539 58.200 -0.006 0.000 0.919 177 S CB -0.271 62.925 63.200 -0.007 0.000 0.780 177 S HN 0.562 nan 8.310 nan 0.000 0.507 197 K N 0.017 120.414 120.400 -0.005 0.000 2.152 197 K HA -0.090 4.232 4.320 0.002 0.000 0.206 197 K C 1.578 178.174 176.600 -0.007 0.000 1.048 197 K CA 1.373 57.657 56.287 -0.005 0.000 0.933 197 K CB -0.013 32.483 32.500 -0.005 0.000 0.721 197 K HN 0.206 nan 8.250 nan 0.000 0.447 198 C N 1.050 120.343 119.300 -0.013 0.000 2.457 198 C HA -0.021 4.441 4.460 0.002 0.000 0.278 198 C C 2.263 177.240 174.990 -0.020 0.000 1.309 198 C CA 0.465 59.470 59.018 -0.021 0.000 1.735 198 C CB -0.466 27.257 27.740 -0.029 0.000 1.992 198 C HN 0.432 nan 8.230 nan 0.000 0.493 199 K N 0.611 121.003 120.400 -0.013 0.000 2.148 199 K HA -0.198 4.124 4.320 0.002 0.000 0.204 199 K C 2.178 178.782 176.600 0.007 0.000 1.050 199 K CA 1.087 57.370 56.287 -0.006 0.000 0.942 199 K CB -0.227 32.271 32.500 -0.003 0.000 0.724 199 K HN 0.572 nan 8.250 nan 0.000 0.446 200 Q N 1.181 120.985 119.800 0.007 0.000 2.046 200 Q HA -0.183 4.159 4.340 0.002 0.000 0.200 200 Q C 1.262 177.276 176.000 0.023 0.000 0.975 200 Q CA 1.666 57.478 55.803 0.015 0.000 0.836 200 Q CB 0.122 28.867 28.738 0.010 0.000 0.896 200 Q HN 0.173 nan 8.270 nan 0.000 0.428 201 D N -0.174 120.235 120.400 0.015 0.000 2.158 201 D HA -0.166 4.475 4.640 0.002 0.000 0.197 201 D C 1.916 178.241 176.300 0.042 0.000 0.995 201 D CA 1.233 55.245 54.000 0.021 0.000 0.846 201 D CB -0.184 40.618 40.800 0.003 0.000 0.941 201 D HN 0.143 nan 8.370 nan 0.000 0.456 202 V N 0.667 120.598 119.914 0.028 0.000 2.295 202 V HA -0.261 3.860 4.120 0.002 0.000 0.246 202 V C 2.449 178.628 176.094 0.142 0.000 1.049 202 V CA 1.668 64.004 62.300 0.061 0.000 1.024 202 V CB -0.532 31.292 31.823 0.002 0.000 0.648 202 V HN 0.229 nan 8.190 nan 0.000 0.447 203 Q N -0.329 119.524 119.800 0.088 0.000 2.124 203 Q HA -0.222 4.120 4.340 0.002 0.000 0.202 203 Q C 2.334 178.382 176.000 0.080 0.000 0.977 203 Q CA 1.483 57.335 55.803 0.082 0.000 0.850 203 Q CB -0.197 28.571 28.738 0.050 0.000 0.901 203 Q HN 0.618 nan 8.270 nan 0.000 0.429 204 K N 0.081 120.524 120.400 0.072 0.000 1.985 204 K HA -0.131 4.190 4.320 0.002 0.000 0.210 204 K C 2.427 179.079 176.600 0.087 0.000 1.047 204 K CA 1.850 58.175 56.287 0.063 0.000 0.932 204 K CB -0.405 32.125 32.500 0.049 0.000 0.716 204 K HN 0.337 nan 8.250 nan 0.000 0.439 205 T N -0.300 114.332 114.554 0.131 0.000 2.803 205 T HA -0.210 4.141 4.350 0.002 0.000 0.269 205 T C 1.930 176.724 174.700 0.156 0.000 1.052 205 T CA 1.186 63.392 62.100 0.177 0.000 1.136 205 T CB -0.307 68.725 68.868 0.272 0.000 0.864 205 T HN 0.222 nan 8.240 nan 0.000 0.467 206 Q N 0.810 120.703 119.800 0.155 0.000 2.181 206 Q HA -0.141 4.200 4.340 0.002 0.000 0.205 206 Q C 2.387 178.395 176.000 0.014 0.000 0.980 206 Q CA 1.795 57.611 55.803 0.022 0.000 0.862 206 Q CB -0.137 28.648 28.738 0.078 0.000 0.905 206 Q HN 0.756 nan 8.270 nan 0.000 0.429 207 E N 0.110 120.332 120.200 0.037 0.000 2.102 207 E HA -0.071 4.281 4.350 0.002 0.000 0.190 207 E C 1.837 178.442 176.600 0.008 0.000 0.971 207 E CA 0.482 56.891 56.400 0.014 0.000 0.821 207 E CB 0.178 29.888 29.700 0.016 0.000 0.777 207 E HN 0.195 nan 8.360 nan 0.000 0.460 208 K N 0.434 120.854 120.400 0.035 0.000 2.025 208 K HA -0.167 4.154 4.320 0.002 0.000 0.207 208 K C 2.111 178.732 176.600 0.034 0.000 1.049 208 K CA 1.300 57.605 56.287 0.030 0.000 0.933 208 K CB -0.270 32.259 32.500 0.048 0.000 0.714 208 K HN 0.141 nan 8.250 nan 0.000 0.438 209 Y N 2.292 122.548 120.300 -0.072 0.000 2.145 209 Y HA -0.246 4.306 4.550 0.002 0.000 0.286 209 Y C 2.044 177.873 175.900 -0.119 0.000 1.145 209 Y CA 1.572 59.609 58.100 -0.106 0.000 1.148 209 Y CB 0.119 38.486 38.460 -0.154 0.000 0.981 209 Y HN 0.101 nan 8.280 nan 0.000 0.507 210 E N 0.259 120.370 120.200 -0.148 0.000 2.058 210 E HA -0.258 4.094 4.350 0.002 0.000 0.194 210 E C 2.103 178.573 176.600 -0.216 0.000 0.997 210 E CA 1.774 58.044 56.400 -0.216 0.000 0.801 210 E CB -0.113 29.526 29.700 -0.102 0.000 0.746 210 E HN 0.490 nan 8.360 nan 0.000 0.450 211 K N 0.303 120.617 120.400 -0.144 0.000 2.063 211 K HA -0.163 4.158 4.320 0.002 0.000 0.208 211 K C 2.188 178.687 176.600 -0.167 0.000 1.048 211 K CA 1.433 57.645 56.287 -0.125 0.000 0.928 211 K CB -0.190 32.261 32.500 -0.082 0.000 0.713 211 K HN 0.016 nan 8.250 nan 0.000 0.442 212 V N 2.006 121.796 119.914 -0.206 0.000 2.332 212 V HA -0.250 3.871 4.120 0.002 0.000 0.248 212 V C 2.268 178.182 176.094 -0.301 0.000 1.055 212 V CA 1.601 63.758 62.300 -0.238 0.000 1.038 212 V CB -0.501 31.184 31.823 -0.229 0.000 0.651 212 V HN 0.291 nan 8.190 nan 0.000 0.450 213 L N -0.260 120.725 121.223 -0.398 0.000 2.017 213 L HA -0.208 4.134 4.340 0.002 0.000 0.208 213 L C 2.659 179.393 176.870 -0.227 0.000 1.073 213 L CA 1.856 56.481 54.840 -0.358 0.000 0.745 213 L CB -0.614 41.192 42.059 -0.422 0.000 0.894 213 L HN 0.408 nan 8.230 nan 0.000 0.432 214 E N -0.459 119.627 120.200 -0.190 0.000 2.150 214 E HA -0.243 4.108 4.350 0.002 0.000 0.193 214 E C 1.641 178.168 176.600 -0.122 0.000 0.985 214 E CA 1.185 57.507 56.400 -0.130 0.000 0.814 214 E CB -0.039 29.598 29.700 -0.106 0.000 0.752 214 E HN 0.390 nan 8.360 nan 0.000 0.466 215 D N 0.371 120.685 120.400 -0.144 0.000 2.137 215 D HA -0.100 4.541 4.640 0.002 0.000 0.202 215 D C 1.889 178.093 176.300 -0.160 0.000 0.970 215 D CA 0.379 54.299 54.000 -0.133 0.000 0.837 215 D CB 0.055 40.774 40.800 -0.135 0.000 0.981 215 D HN -0.007 nan 8.370 nan 0.000 0.475 216 V N -0.077 119.702 119.914 -0.225 0.000 2.913 216 V HA 0.025 4.146 4.120 0.002 0.000 0.260 216 V C 1.946 177.927 176.094 -0.190 0.000 1.098 216 V CA 1.850 63.962 62.300 -0.315 0.000 1.121 216 V CB -0.198 31.357 31.823 -0.445 0.000 0.714 216 V HN 0.338 nan 8.190 nan 0.000 0.487 217 G N -1.139 107.590 108.800 -0.119 0.000 2.777 217 G HA2 -0.062 3.900 3.960 0.002 0.000 0.211 217 G HA3 -0.062 3.900 3.960 0.002 0.000 0.211 217 G C 1.503 176.388 174.900 -0.025 0.000 1.149 217 G CA 0.168 45.238 45.100 -0.049 0.000 0.785 217 G HN 0.507 nan 8.290 nan 0.000 0.536 218 K N 0.074 120.449 120.400 -0.042 0.000 2.284 218 K HA 0.015 4.336 4.320 0.002 0.000 0.198 218 K C 2.237 178.841 176.600 0.007 0.000 1.048 218 K CA 1.248 57.522 56.287 -0.022 0.000 0.987 218 K CB 0.255 32.733 32.500 -0.036 0.000 0.800 218 K HN 0.321 nan 8.250 nan 0.000 0.486 219 T N -2.019 112.541 114.554 0.010 0.000 3.145 219 T HA 0.095 4.446 4.350 0.002 0.000 0.255 219 T C 1.446 176.275 174.700 0.216 0.000 1.039 219 T CA 0.046 62.188 62.100 0.070 0.000 0.928 219 T CB 0.203 69.084 68.868 0.021 0.000 1.029 219 T HN -0.149 nan 8.240 nan 0.000 0.554 220 T N 3.093 117.782 114.554 0.224 0.000 2.737 220 T HA 0.030 4.381 4.350 0.002 0.000 0.265 220 T C -0.720 174.069 174.700 0.147 0.000 1.038 220 T CA 1.214 63.520 62.100 0.344 0.000 1.144 220 T CB -1.116 67.877 68.868 0.210 0.000 0.866 220 T HN 0.377 nan 8.240 nan 0.000 0.434 221 P HA -0.119 nan 4.420 nan 0.000 0.215 221 P C 1.591 178.919 177.300 0.046 0.000 1.157 221 P CA 1.208 64.321 63.100 0.021 0.000 0.874 221 P CB -0.028 31.685 31.700 0.021 0.000 0.790 222 Q N -1.467 118.390 119.800 0.094 0.000 2.124 222 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 222 Q C 2.110 178.198 176.000 0.148 0.000 0.977 222 Q CA 1.573 57.440 55.803 0.107 0.000 0.850 222 Q CB -1.165 27.641 28.738 0.113 0.000 0.901 222 Q HN 0.263 nan 8.270 nan 0.000 0.429 223 Y N -0.409 119.949 120.300 0.096 0.000 2.206 223 Y HA -0.048 4.503 4.550 0.002 0.000 0.292 223 Y C 1.815 177.714 175.900 -0.002 0.000 1.123 223 Y CA 1.647 59.798 58.100 0.086 0.000 1.142 223 Y CB -0.170 38.413 38.460 0.205 0.000 1.006 223 Y HN 0.077 nan 8.280 nan 0.000 0.518 224 M N -0.086 119.357 119.600 -0.262 0.000 2.080 224 M HA -0.235 4.247 4.480 0.002 0.000 0.260 224 M C 1.915 178.197 176.300 -0.030 0.000 1.068 224 M CA 2.070 57.154 55.300 -0.360 0.000 1.109 224 M CB -0.394 31.883 32.600 -0.538 0.000 1.342 224 M HN 0.190 nan 8.290 nan 0.000 0.405 225 E N 0.478 120.668 120.200 -0.017 0.000 2.150 225 E HA -0.110 4.242 4.350 0.002 0.000 0.193 225 E C 1.506 178.124 176.600 0.030 0.000 0.985 225 E CA 1.156 57.578 56.400 0.037 0.000 0.814 225 E CB -0.363 29.356 29.700 0.033 0.000 0.752 225 E HN 0.487 nan 8.360 nan 0.000 0.466 226 N N -0.997 117.695 118.700 -0.013 0.000 2.244 226 N HA -0.113 4.629 4.740 0.002 0.000 0.183 226 N C 1.256 176.748 175.510 -0.030 0.000 1.016 226 N CA 0.896 53.936 53.050 -0.017 0.000 0.866 226 N CB 0.099 38.593 38.487 0.011 0.000 0.980 226 N HN 0.081 nan 8.380 nan 0.000 0.430 227 M N -0.111 119.444 119.600 -0.074 0.000 2.334 227 M HA -0.000 4.481 4.480 0.002 0.000 0.266 227 M C 1.760 178.215 176.300 0.258 0.000 1.082 227 M CA 1.014 56.355 55.300 0.068 0.000 1.141 227 M CB -0.775 31.716 32.600 -0.180 0.000 1.380 227 M HN 0.053 nan 8.290 nan 0.000 0.440 228 E N 0.307 120.637 120.200 0.217 0.000 2.418 228 E HA -0.091 4.261 4.350 0.002 0.000 0.197 228 E C 1.982 178.702 176.600 0.200 0.000 1.026 228 E CA 0.810 57.365 56.400 0.259 0.000 0.862 228 E CB 0.181 30.018 29.700 0.229 0.000 0.799 228 E HN 0.439 nan 8.360 nan 0.000 0.518 229 Q N -0.768 119.101 119.800 0.115 0.000 2.107 229 Q HA -0.020 4.322 4.340 0.002 0.000 0.195 229 Q C 2.110 178.106 176.000 -0.007 0.000 0.964 229 Q CA 1.191 57.021 55.803 0.045 0.000 0.833 229 Q CB 0.198 28.938 28.738 0.002 0.000 0.910 229 Q HN 0.248 nan 8.270 nan 0.000 0.465 230 V N 1.070 120.931 119.914 -0.087 0.000 2.295 230 V HA -0.256 3.865 4.120 0.002 0.000 0.246 230 V C 2.062 178.013 176.094 -0.239 0.000 1.049 230 V CA 1.968 64.061 62.300 -0.346 0.000 1.024 230 V CB -0.698 30.612 31.823 -0.856 0.000 0.648 230 V HN 0.333 nan 8.190 nan 0.000 0.447 231 F N 1.665 121.600 119.950 -0.025 0.000 2.102 231 F HA -0.220 4.309 4.527 0.002 0.000 0.298 231 F C 2.461 178.303 175.800 0.070 0.000 1.105 231 F CA 2.262 60.402 58.000 0.234 0.000 1.239 231 F CB -0.223 38.962 39.000 0.310 0.000 0.991 231 F HN 0.221 nan 8.300 nan 0.000 0.474 232 E N 0.496 120.775 120.200 0.131 0.000 2.160 232 E HA -0.282 4.069 4.350 0.002 0.000 0.195 232 E C 2.039 178.579 176.600 -0.100 0.000 0.991 232 E CA 1.497 57.895 56.400 -0.004 0.000 0.810 232 E CB -0.488 29.274 29.700 0.103 0.000 0.742 232 E HN 0.542 nan 8.360 nan 0.000 0.466 233 Q N -0.541 119.203 119.800 -0.093 0.000 2.167 233 Q HA -0.063 4.279 4.340 0.002 0.000 0.202 233 Q C 2.032 177.969 176.000 -0.105 0.000 0.970 233 Q CA 1.807 57.552 55.803 -0.098 0.000 0.855 233 Q CB -0.641 28.024 28.738 -0.122 0.000 0.911 233 Q HN 0.431 nan 8.270 nan 0.000 0.438 234 C N 0.262 119.466 119.300 -0.160 0.000 2.453 234 C HA -0.084 4.378 4.460 0.002 0.000 0.277 234 C C 2.454 177.360 174.990 -0.140 0.000 1.262 234 C CA 0.662 59.609 59.018 -0.118 0.000 1.718 234 C CB -0.782 26.886 27.740 -0.120 0.000 2.031 234 C HN 0.576 nan 8.230 nan 0.000 0.480 235 Q N 0.375 119.978 119.800 -0.329 0.000 2.217 235 Q HA -0.287 4.054 4.340 0.002 0.000 0.209 235 Q C 2.066 178.017 176.000 -0.082 0.000 0.988 235 Q CA 1.735 57.393 55.803 -0.241 0.000 0.878 235 Q CB -0.416 28.155 28.738 -0.277 0.000 0.909 235 Q HN 0.666 nan 8.270 nan 0.000 0.424 236 Q N 0.045 119.819 119.800 -0.043 0.000 2.002 236 Q HA -0.126 4.215 4.340 0.002 0.000 0.204 236 Q C 1.661 177.721 176.000 0.101 0.000 0.988 236 Q CA 1.593 57.410 55.803 0.024 0.000 0.843 236 Q CB -0.565 28.185 28.738 0.020 0.000 0.908 236 Q HN 0.448 nan 8.270 nan 0.000 0.420 237 F N 0.351 120.262 119.950 -0.066 0.000 2.069 237 F HA -0.286 4.242 4.527 0.003 0.000 0.298 237 F C 2.218 178.027 175.800 0.015 0.000 1.113 237 F CA 1.492 59.464 58.000 -0.047 0.000 1.214 237 F CB -0.009 38.932 39.000 -0.098 0.000 0.978 237 F HN 0.168 nan 8.300 nan 0.000 0.474 238 E N 1.061 121.221 120.200 -0.067 0.000 2.048 238 E HA -0.316 4.036 4.350 0.002 0.000 0.202 238 E C 1.968 178.522 176.600 -0.076 0.000 1.021 238 E CA 2.258 58.578 56.400 -0.134 0.000 0.825 238 E CB -0.562 29.091 29.700 -0.079 0.000 0.756 238 E HN 0.525 nan 8.360 nan 0.000 0.454 239 E N -0.214 119.972 120.200 -0.023 0.000 2.169 239 E HA -0.285 4.066 4.350 0.002 0.000 0.202 239 E C 2.014 178.643 176.600 0.049 0.000 1.016 239 E CA 1.747 58.152 56.400 0.008 0.000 0.817 239 E CB -0.114 29.599 29.700 0.021 0.000 0.736 239 E HN 0.272 nan 8.360 nan 0.000 0.462 240 K N -0.115 120.339 120.400 0.090 0.000 2.148 240 K HA -0.140 4.181 4.320 0.002 0.000 0.204 240 K C 2.219 179.002 176.600 0.306 0.000 1.050 240 K CA 0.820 57.239 56.287 0.219 0.000 0.942 240 K CB -0.073 32.590 32.500 0.271 0.000 0.724 240 K HN 0.004 nan 8.250 nan 0.000 0.446 241 R N 1.145 121.733 120.500 0.146 0.000 2.062 241 R HA 0.018 4.360 4.340 0.002 0.000 0.226 241 R C 2.196 178.438 176.300 -0.097 0.000 1.125 241 R CA 0.692 56.787 56.100 -0.009 0.000 0.966 241 R CB -0.045 30.256 30.300 0.001 0.000 0.861 241 R HN 0.079 nan 8.270 nan 0.000 0.433 242 L N 0.396 121.586 121.223 -0.056 0.000 2.046 242 L HA -0.151 4.190 4.340 0.002 0.000 0.208 242 L C 2.437 179.266 176.870 -0.068 0.000 1.077 242 L CA 1.077 55.875 54.840 -0.070 0.000 0.747 242 L CB -0.553 41.476 42.059 -0.050 0.000 0.896 242 L HN 0.105 nan 8.230 nan 0.000 0.432 243 V N -0.046 119.858 119.914 -0.016 0.000 2.295 243 V HA -0.331 3.791 4.120 0.002 0.000 0.246 243 V C 2.283 178.355 176.094 -0.036 0.000 1.049 243 V CA 2.078 64.375 62.300 -0.006 0.000 1.024 243 V CB -0.635 31.217 31.823 0.049 0.000 0.648 243 V HN 0.349 nan 8.190 nan 0.000 0.447 244 F N -0.042 119.779 119.950 -0.215 0.000 2.069 244 F HA -0.221 4.307 4.527 0.003 0.000 0.298 244 F C 2.254 177.843 175.800 -0.351 0.000 1.113 244 F CA 1.860 59.636 58.000 -0.374 0.000 1.214 244 F CB -0.240 38.216 39.000 -0.906 0.000 0.978 244 F HN 0.024 nan 8.300 nan 0.000 0.474 245 L N 0.923 121.865 121.223 -0.469 0.000 1.963 245 L HA -0.352 3.990 4.340 0.002 0.000 0.220 245 L C 2.669 179.298 176.870 -0.402 0.000 1.076 245 L CA 2.418 56.974 54.840 -0.474 0.000 0.772 245 L CB -0.821 41.090 42.059 -0.247 0.000 0.892 245 L HN 0.268 nan 8.230 nan 0.000 0.435 246 K N -0.355 119.891 120.400 -0.257 0.000 2.107 246 K HA -0.292 4.030 4.320 0.002 0.000 0.211 246 K C 1.921 178.390 176.600 -0.219 0.000 1.049 246 K CA 2.241 58.413 56.287 -0.191 0.000 0.927 246 K CB -0.125 32.298 32.500 -0.127 0.000 0.714 246 K HN 0.468 nan 8.250 nan 0.000 0.452 247 E N -0.251 119.788 120.200 -0.269 0.000 2.046 247 E HA -0.133 4.218 4.350 0.002 0.000 0.190 247 E C 1.969 178.380 176.600 -0.315 0.000 0.982 247 E CA 0.881 57.134 56.400 -0.245 0.000 0.800 247 E CB 0.085 29.672 29.700 -0.188 0.000 0.756 247 E HN 0.127 nan 8.360 nan 0.000 0.449 248 V N 1.234 120.805 119.914 -0.571 0.000 2.515 248 V HA -0.192 3.929 4.120 0.002 0.000 0.250 248 V C 2.200 178.114 176.094 -0.301 0.000 1.058 248 V CA 1.113 63.091 62.300 -0.536 0.000 1.064 248 V CB -0.139 31.094 31.823 -0.982 0.000 0.675 248 V HN 0.257 nan 8.190 nan 0.000 0.461 249 L N -0.898 120.148 121.223 -0.295 0.000 2.027 249 L HA -0.134 4.208 4.340 0.002 0.000 0.206 249 L C 2.369 179.160 176.870 -0.132 0.000 1.074 249 L CA 1.415 56.145 54.840 -0.184 0.000 0.745 249 L CB -0.368 41.584 42.059 -0.179 0.000 0.898 249 L HN 0.303 nan 8.230 nan 0.000 0.433 250 L N -0.233 120.904 121.223 -0.144 0.000 2.265 250 L HA -0.252 4.089 4.340 0.002 0.000 0.215 250 L C 1.738 178.540 176.870 -0.113 0.000 1.117 250 L CA 1.821 56.591 54.840 -0.116 0.000 0.782 250 L CB -0.805 41.186 42.059 -0.113 0.000 0.914 250 L HN 0.317 nan 8.230 nan 0.000 0.441 251 D N -0.159 120.180 120.400 -0.101 0.000 2.097 251 D HA -0.187 4.455 4.640 0.002 0.000 0.195 251 D C 2.263 178.598 176.300 0.058 0.000 0.989 251 D CA 1.285 55.263 54.000 -0.038 0.000 0.827 251 D CB 0.053 40.890 40.800 0.062 0.000 0.966 251 D HN 0.313 nan 8.370 nan 0.000 0.456 252 I N 0.673 121.294 120.570 0.085 0.000 2.163 252 I HA -0.292 3.880 4.170 0.002 0.000 0.243 252 I C 2.419 178.550 176.117 0.023 0.000 1.085 252 I CA 0.977 62.344 61.300 0.111 0.000 1.347 252 I CB -0.332 37.675 38.000 0.011 0.000 1.044 252 I HN 0.023 nan 8.210 nan 0.000 0.408 253 K N 1.802 122.174 120.400 -0.046 0.000 2.013 253 K HA -0.284 4.038 4.320 0.002 0.000 0.225 253 K C 2.200 178.737 176.600 -0.105 0.000 1.056 253 K CA 2.162 58.407 56.287 -0.071 0.000 0.971 253 K CB -0.443 32.008 32.500 -0.082 0.000 0.731 253 K HN 0.273 nan 8.250 nan 0.000 0.450 254 R N -0.581 119.803 120.500 -0.193 0.000 2.117 254 R HA -0.148 4.193 4.340 0.002 0.000 0.243 254 R C 2.371 178.518 176.300 -0.256 0.000 1.143 254 R CA 1.735 57.675 56.100 -0.266 0.000 0.968 254 R CB -0.592 29.477 30.300 -0.385 0.000 0.863 254 R HN 0.539 nan 8.270 nan 0.000 0.444 255 H N -0.009 119.025 119.070 -0.060 0.000 2.502 255 H HA 0.032 4.590 4.556 0.002 0.000 0.283 255 H C 2.087 177.366 175.328 -0.081 0.000 1.015 255 H CA 0.807 56.817 56.048 -0.063 0.000 1.298 255 H CB 0.166 29.895 29.762 -0.054 0.000 1.411 255 H HN 0.214 nan 8.280 nan 0.000 0.556 256 L N 0.390 121.622 121.223 0.014 0.000 2.168 256 L HA -0.021 4.320 4.340 0.002 0.000 0.203 256 L C 1.075 177.892 176.870 -0.089 0.000 1.078 256 L CA 0.005 54.824 54.840 -0.035 0.000 0.780 256 L CB -0.167 41.878 42.059 -0.022 0.000 0.939 256 L HN 0.078 nan 8.230 nan 0.000 0.451 257 N N 1.117 119.768 118.700 -0.081 0.000 2.359 257 N HA -0.090 4.651 4.740 0.002 0.000 0.261 257 N C 0.515 175.948 175.510 -0.129 0.000 1.267 257 N CA 0.636 53.632 53.050 -0.090 0.000 0.864 257 N CB 0.974 39.419 38.487 -0.070 0.000 1.063 257 N HN 0.142 nan 8.380 nan 0.000 0.474 258 L N 3.108 124.220 121.223 -0.185 0.000 2.529 258 L HA 0.158 4.499 4.340 0.002 0.000 0.223 258 L C 2.107 178.915 176.870 -0.103 0.000 1.113 258 L CA 0.309 54.966 54.840 -0.304 0.000 0.861 258 L CB -0.137 41.481 42.059 -0.735 0.000 1.012 258 L HN 0.656 nan 8.230 nan 0.000 0.461 259 A N 0.644 123.470 122.820 0.011 0.000 2.019 259 A HA -0.140 4.182 4.320 0.002 0.000 0.219 259 A C 0.885 178.508 177.584 0.065 0.000 1.164 259 A CA 0.990 53.093 52.037 0.109 0.000 0.644 259 A CB -0.405 18.644 19.000 0.083 0.000 0.805 259 A HN 0.541 nan 8.150 nan 0.000 0.449 260 E N 0.433 120.638 120.200 0.009 0.000 2.216 260 E HA 0.453 4.804 4.350 0.002 0.000 0.260 260 E C -1.278 175.308 176.600 -0.024 0.000 0.880 260 E CA -1.109 55.288 56.400 -0.005 0.000 0.765 260 E CB 0.773 30.458 29.700 -0.024 0.000 1.174 260 E HN 0.175 nan 8.360 nan 0.000 0.417 261 N N 1.041 119.736 118.700 -0.010 0.000 2.317 261 N HA 0.003 4.744 4.740 0.002 0.000 0.245 261 N C 0.857 176.398 175.510 0.051 0.000 1.294 261 N CA 0.066 53.123 53.050 0.011 0.000 0.924 261 N CB 0.726 39.214 38.487 0.002 0.000 1.186 261 N HN 0.679 nan 8.380 nan 0.000 0.495 262 S N -1.622 114.111 115.700 0.056 0.000 2.607 262 S HA -0.020 4.452 4.470 0.002 0.000 0.224 262 S C 1.342 176.013 174.600 0.118 0.000 0.969 262 S CA 0.181 58.437 58.200 0.093 0.000 0.927 262 S CB -0.362 62.879 63.200 0.069 0.000 0.772 262 S HN 0.384 nan 8.310 nan 0.000 0.533 263 S N 1.295 117.048 115.700 0.089 0.000 2.407 263 S HA -0.180 4.292 4.470 0.002 0.000 0.235 263 S C 1.331 176.024 174.600 0.156 0.000 1.036 263 S CA 1.543 59.802 58.200 0.099 0.000 1.013 263 S CB -0.680 62.547 63.200 0.045 0.000 0.820 263 S HN 0.727 nan 8.310 nan 0.000 0.476 264 Y N 1.871 122.172 120.300 0.003 0.000 2.097 264 Y HA -0.100 4.452 4.550 0.003 0.000 0.282 264 Y C 1.938 177.823 175.900 -0.026 0.000 1.152 264 Y CA 0.897 58.980 58.100 -0.030 0.000 1.136 264 Y CB -0.614 37.856 38.460 0.017 0.000 0.975 264 Y HN 0.211 nan 8.280 nan 0.000 0.498 265 I N -0.695 119.898 120.570 0.039 0.000 2.394 265 I HA -0.304 3.867 4.170 0.002 0.000 0.251 265 I C 2.272 178.389 176.117 0.001 0.000 1.136 265 I CA 1.635 62.930 61.300 -0.009 0.000 1.425 265 I CB -0.454 37.581 38.000 0.059 0.000 1.079 265 I HN 0.298 nan 8.210 nan 0.000 0.425 266 H N 0.263 119.308 119.070 -0.041 0.000 2.456 266 H HA -0.122 4.436 4.556 0.003 0.000 0.296 266 H C 2.080 177.364 175.328 -0.074 0.000 1.079 266 H CA 1.486 57.512 56.048 -0.036 0.000 1.322 266 H CB 0.062 29.813 29.762 -0.018 0.000 1.388 266 H HN 0.038 nan 8.280 nan 0.000 0.538 267 V N -0.038 119.769 119.914 -0.179 0.000 2.270 267 V HA -0.281 3.840 4.120 0.002 0.000 0.245 267 V C 1.846 177.769 176.094 -0.285 0.000 1.043 267 V CA 2.027 64.152 62.300 -0.292 0.000 1.014 267 V CB -0.629 30.962 31.823 -0.387 0.000 0.645 267 V HN 0.481 nan 8.190 nan 0.000 0.447 268 Y N 0.260 120.477 120.300 -0.139 0.000 2.242 268 Y HA -0.105 4.446 4.550 0.002 0.000 0.291 268 Y C 2.632 178.463 175.900 -0.114 0.000 1.137 268 Y CA 1.102 59.127 58.100 -0.125 0.000 1.181 268 Y CB -0.534 37.830 38.460 -0.160 0.000 0.989 268 Y HN 0.110 nan 8.280 nan 0.000 0.527 269 R N 0.093 120.598 120.500 0.010 0.000 2.189 269 R HA -0.139 4.203 4.340 0.002 0.000 0.218 269 R C 1.935 178.184 176.300 -0.086 0.000 1.074 269 R CA 1.026 57.106 56.100 -0.034 0.000 0.991 269 R CB -0.158 30.120 30.300 -0.038 0.000 0.883 269 R HN 0.446 nan 8.270 nan 0.000 0.457 270 E N 0.600 120.697 120.200 -0.171 0.000 2.427 270 E HA -0.060 4.291 4.350 0.002 0.000 0.196 270 E C 1.710 178.267 176.600 -0.071 0.000 1.028 270 E CA 0.139 56.438 56.400 -0.169 0.000 0.864 270 E CB 0.301 29.822 29.700 -0.299 0.000 0.813 270 E HN 0.272 nan 8.360 nan 0.000 0.514 271 L N 0.291 121.499 121.223 -0.025 0.000 2.121 271 L HA -0.037 4.305 4.340 0.002 0.000 0.200 271 L C 2.414 179.298 176.870 0.024 0.000 1.077 271 L CA 0.954 55.809 54.840 0.025 0.000 0.766 271 L CB -0.231 41.880 42.059 0.087 0.000 0.931 271 L HN 0.154 nan 8.230 nan 0.000 0.452 272 E N -0.236 119.979 120.200 0.024 0.000 2.147 272 E HA -0.362 3.989 4.350 0.002 0.000 0.199 272 E C 2.049 178.649 176.600 0.001 0.000 1.005 272 E CA 1.919 58.324 56.400 0.010 0.000 0.810 272 E CB 0.001 29.703 29.700 0.002 0.000 0.736 272 E HN 0.482 nan 8.360 nan 0.000 0.460 273 Q N -0.307 119.489 119.800 -0.008 0.000 2.079 273 Q HA -0.163 4.179 4.340 0.002 0.000 0.200 273 Q C 2.089 178.087 176.000 -0.002 0.000 0.974 273 Q CA 1.319 57.116 55.803 -0.010 0.000 0.840 273 Q CB -0.175 28.550 28.738 -0.021 0.000 0.898 273 Q HN 0.332 nan 8.270 nan 0.000 0.430 274 A N 0.924 123.744 122.820 0.001 0.000 1.883 274 A HA -0.190 4.132 4.320 0.002 0.000 0.217 274 A C 1.975 179.569 177.584 0.017 0.000 1.186 274 A CA 1.637 53.680 52.037 0.010 0.000 0.624 274 A CB -0.694 18.316 19.000 0.017 0.000 0.822 274 A HN 0.481 nan 8.150 nan 0.000 0.444 275 I N -1.668 118.914 120.570 0.020 0.000 2.162 275 I HA -0.164 4.007 4.170 0.002 0.000 0.238 275 I C 2.542 178.664 176.117 0.008 0.000 1.076 275 I CA 1.486 62.797 61.300 0.018 0.000 1.353 275 I CB -0.361 37.648 38.000 0.016 0.000 1.063 275 I HN 0.203 nan 8.210 nan 0.000 0.408 276 R N 1.537 122.039 120.500 0.003 0.000 2.244 276 R HA -0.172 4.170 4.340 0.002 0.000 0.252 276 R C 1.939 178.240 176.300 0.002 0.000 1.177 276 R CA 1.534 57.633 56.100 -0.000 0.000 1.004 276 R CB -0.806 29.493 30.300 -0.002 0.000 0.873 276 R HN 0.476 nan 8.270 nan 0.000 0.469 277 G N -1.486 107.317 108.800 0.005 0.000 2.777 277 G HA2 0.151 4.112 3.960 0.002 0.000 0.211 277 G HA3 0.151 4.112 3.960 0.002 0.000 0.211 277 G C 0.071 174.976 174.900 0.008 0.000 1.149 277 G CA 0.223 45.326 45.100 0.006 0.000 0.785 277 G HN 0.449 nan 8.290 nan 0.000 0.536 278 A N 0.714 123.540 122.820 0.009 0.000 2.454 278 A HA 0.456 4.778 4.320 0.002 0.000 0.260 278 A C -0.719 176.872 177.584 0.011 0.000 1.106 278 A CA -0.142 51.902 52.037 0.010 0.000 0.780 278 A CB 0.369 19.376 19.000 0.012 0.000 1.044 278 A HN 0.153 nan 8.150 nan 0.000 0.498 279 D N 2.301 122.711 120.400 0.016 0.000 2.414 279 D HA 0.549 5.190 4.640 0.002 0.000 0.232 279 D C 0.933 177.252 176.300 0.032 0.000 1.070 279 D CA 0.281 54.295 54.000 0.023 0.000 0.839 279 D CB 1.318 42.134 40.800 0.028 0.000 1.079 279 D HN 0.453 nan 8.370 nan 0.000 0.521 280 A N 3.901 126.737 122.820 0.026 0.000 1.940 280 A HA -0.228 4.094 4.320 0.002 0.000 0.219 280 A C 1.947 179.565 177.584 0.056 0.000 1.176 280 A CA 1.288 53.346 52.037 0.034 0.000 0.631 280 A CB -0.345 18.666 19.000 0.018 0.000 0.814 280 A HN 0.637 nan 8.150 nan 0.000 0.446 281 Q N 0.213 120.044 119.800 0.051 0.000 1.975 281 Q HA -0.245 4.096 4.340 0.002 0.000 0.205 281 Q C 2.070 178.125 176.000 0.092 0.000 0.990 281 Q CA 1.970 57.811 55.803 0.063 0.000 0.845 281 Q CB -0.917 27.851 28.738 0.049 0.000 0.913 281 Q HN 0.995 nan 8.270 nan 0.000 0.420 282 E N 1.100 121.353 120.200 0.088 0.000 2.130 282 E HA -0.245 4.107 4.350 0.002 0.000 0.196 282 E C 1.180 177.887 176.600 0.178 0.000 0.998 282 E CA 1.550 58.021 56.400 0.118 0.000 0.806 282 E CB -0.217 29.537 29.700 0.090 0.000 0.738 282 E HN 0.179 nan 8.360 nan 0.000 0.459 283 D N 1.396 121.884 120.400 0.148 0.000 2.103 283 D HA -0.184 4.458 4.640 0.002 0.000 0.190 283 D C 2.161 178.639 176.300 0.297 0.000 0.997 283 D CA 1.474 55.592 54.000 0.196 0.000 0.833 283 D CB -0.452 40.420 40.800 0.120 0.000 0.961 283 D HN 0.198 nan 8.370 nan 0.000 0.447 284 L N 0.268 121.614 121.223 0.205 0.000 1.963 284 L HA -0.254 4.087 4.340 0.002 0.000 0.220 284 L C 2.603 179.624 176.870 0.252 0.000 1.076 284 L CA 1.680 56.647 54.840 0.211 0.000 0.772 284 L CB -0.479 41.658 42.059 0.129 0.000 0.892 284 L HN 0.055 nan 8.230 nan 0.000 0.435 285 R N -1.228 119.390 120.500 0.196 0.000 2.133 285 R HA -0.265 4.077 4.340 0.002 0.000 0.247 285 R C 1.996 178.405 176.300 0.182 0.000 1.151 285 R CA 2.174 58.369 56.100 0.158 0.000 0.971 285 R CB -0.646 29.732 30.300 0.130 0.000 0.866 285 R HN 0.462 nan 8.270 nan 0.000 0.447 286 W N 0.853 122.210 121.300 0.094 0.000 2.354 286 W HA -0.208 4.452 4.660 0.000 0.000 0.315 286 W C 1.956 178.534 176.519 0.100 0.000 1.206 286 W CA 1.326 58.721 57.345 0.083 0.000 1.290 286 W CB -0.620 28.894 29.460 0.091 0.000 1.152 286 W HN 0.014 nan 8.180 nan 0.000 0.489 287 F N 1.567 121.640 119.950 0.205 0.000 2.202 287 F HA -0.229 4.299 4.527 0.001 0.000 0.301 287 F C 2.653 178.361 175.800 -0.154 0.000 1.082 287 F CA 2.565 60.558 58.000 -0.012 0.000 1.313 287 F CB -0.622 38.484 39.000 0.176 0.000 1.024 287 F HN -0.122 nan 8.300 nan 0.000 0.495 288 R N 0.274 120.768 120.500 -0.009 0.000 2.070 288 R HA -0.178 4.164 4.340 0.002 0.000 0.233 288 R C 2.602 178.754 176.300 -0.247 0.000 1.137 288 R CA 2.008 58.055 56.100 -0.088 0.000 0.945 288 R CB -0.580 29.737 30.300 0.028 0.000 0.845 288 R HN 0.458 nan 8.270 nan 0.000 0.430 289 S N -1.123 114.418 115.700 -0.265 0.000 2.368 289 S HA -0.085 4.386 4.470 0.002 0.000 0.224 289 S C 1.981 176.307 174.600 -0.456 0.000 1.029 289 S CA 1.553 59.577 58.200 -0.294 0.000 0.988 289 S CB -0.385 62.678 63.200 -0.229 0.000 0.838 289 S HN 0.338 nan 8.310 nan 0.000 0.462 290 T N 1.016 115.111 114.554 -0.765 0.000 2.812 290 T HA 0.152 4.503 4.350 0.002 0.000 0.264 290 T C 1.826 176.116 174.700 -0.683 0.000 1.042 290 T CA 1.529 63.089 62.100 -0.899 0.000 1.140 290 T CB -0.265 67.532 68.868 -1.785 0.000 0.870 290 T HN 0.484 nan 8.240 nan 0.000 0.445 291 S N -0.751 114.448 115.700 -0.836 0.000 2.593 291 S HA 0.370 4.841 4.470 0.002 0.000 0.235 291 S C 1.166 175.427 174.600 -0.566 0.000 1.059 291 S CA -0.171 57.602 58.200 -0.712 0.000 0.953 291 S CB 0.507 63.175 63.200 -0.887 0.000 0.897 291 S HN 0.531 nan 8.310 nan 0.000 0.507 292 G N 2.560 111.012 108.800 -0.579 0.000 2.583 292 G HA2 0.192 4.153 3.960 0.002 0.000 0.275 292 G HA3 0.192 4.153 3.960 0.002 0.000 0.275 292 G C -1.547 173.260 174.900 -0.156 0.000 1.342 292 G CA -0.637 44.297 45.100 -0.276 0.000 1.030 292 G HN 0.121 nan 8.290 nan 0.000 0.520 293 P HA -0.071 nan 4.420 nan 0.000 0.229 293 P C 1.600 178.878 177.300 -0.035 0.000 1.150 293 P CA 1.292 64.379 63.100 -0.022 0.000 0.765 293 P CB -0.137 31.578 31.700 0.026 0.000 0.783 294 G N -0.322 108.434 108.800 -0.074 0.000 2.586 294 G HA2 -0.105 3.856 3.960 0.002 0.000 0.215 294 G HA3 -0.105 3.856 3.960 0.002 0.000 0.215 294 G C 0.814 175.657 174.900 -0.095 0.000 1.128 294 G CA 0.014 45.069 45.100 -0.074 0.000 0.774 294 G HN 0.264 nan 8.290 nan 0.000 0.543 295 M N 0.952 120.478 119.600 -0.124 0.000 2.242 295 M HA 0.240 4.722 4.480 0.002 0.000 0.344 295 M C -2.190 174.038 176.300 -0.119 0.000 1.140 295 M CA -1.558 53.656 55.300 -0.143 0.000 1.160 295 M CB 0.582 33.077 32.600 -0.175 0.000 1.491 295 M HN -0.187 nan 8.290 nan 0.000 0.459 296 P HA 0.209 nan 4.420 nan 0.000 0.271 296 P C -1.111 176.075 177.300 -0.190 0.000 1.220 296 P CA -0.160 62.871 63.100 -0.115 0.000 0.768 296 P CB 0.489 32.130 31.700 -0.097 0.000 0.848 297 M N 3.029 122.471 119.600 -0.263 0.000 2.326 297 M HA 0.395 4.876 4.480 0.002 0.000 0.306 297 M C -1.307 174.642 176.300 -0.585 0.000 1.054 297 M CA -0.441 54.545 55.300 -0.524 0.000 0.922 297 M CB 1.437 33.503 32.600 -0.890 0.000 1.632 297 M HN -0.003 nan 8.290 nan 0.000 0.436 298 N N 4.611 123.039 118.700 -0.452 0.000 2.406 298 N HA 0.259 5.000 4.740 0.002 0.000 0.251 298 N C -1.609 173.703 175.510 -0.331 0.000 1.069 298 N CA 0.070 52.948 53.050 -0.288 0.000 0.947 298 N CB 0.270 38.669 38.487 -0.147 0.000 1.111 298 N HN 0.659 nan 8.380 nan 0.000 0.497 299 W N 2.113 123.412 121.300 -0.002 0.000 2.183 299 W HA 0.341 5.002 4.660 0.002 0.000 0.348 299 W C -1.335 175.190 176.519 0.010 0.000 1.257 299 W CA -1.505 55.842 57.345 0.003 0.000 1.324 299 W CB -0.356 29.107 29.460 0.005 0.000 1.144 299 W HN 0.369 nan 8.180 nan 0.000 0.622 300 P HA -0.038 nan 4.420 nan 0.000 0.265 300 P C -0.913 176.483 177.300 0.159 0.000 1.187 300 P CA 0.179 63.385 63.100 0.177 0.000 0.766 300 P CB 0.542 32.342 31.700 0.166 0.000 0.820 301 Q N 1.020 120.895 119.800 0.125 0.000 2.615 301 Q HA 0.546 4.888 4.340 0.002 0.000 0.298 301 Q C -1.676 174.422 176.000 0.163 0.000 1.023 301 Q CA -0.898 54.988 55.803 0.139 0.000 0.768 301 Q CB 1.344 30.148 28.738 0.109 0.000 1.500 301 Q HN 0.348 nan 8.270 nan 0.000 0.441 302 F N 1.497 121.473 119.950 0.043 0.000 2.404 302 F HA 0.360 4.888 4.527 0.002 0.000 0.358 302 F C -0.621 175.205 175.800 0.043 0.000 1.120 302 F CA -0.102 57.923 58.000 0.041 0.000 1.144 302 F CB 0.895 39.917 39.000 0.036 0.000 1.133 302 F HN 0.448 nan 8.300 nan 0.000 0.495 303 E N 4.979 124.865 120.200 -0.523 0.000 2.092 303 E HA 0.154 4.506 4.350 0.002 0.000 0.271 303 E C -0.486 175.788 176.600 -0.544 0.000 0.919 303 E CA -0.549 55.630 56.400 -0.368 0.000 0.760 303 E CB 0.751 30.338 29.700 -0.189 0.000 1.106 303 E HN 0.493 nan 8.360 nan 0.000 0.408 304 E N 2.020 122.034 120.200 -0.310 0.000 2.425 304 E HA -0.015 4.336 4.350 0.002 0.000 0.258 304 E C -0.227 176.393 176.600 0.034 0.000 1.151 304 E CA -0.119 56.227 56.400 -0.090 0.000 0.958 304 E CB 0.420 30.185 29.700 0.108 0.000 0.968 304 E HN 0.531 nan 8.360 nan 0.000 0.451 305 W N 3.035 124.280 121.300 -0.091 0.000 2.316 305 W HA 0.317 4.978 4.660 0.002 0.000 0.321 305 W C -0.865 175.631 176.519 -0.038 0.000 1.203 305 W CA -0.772 56.532 57.345 -0.067 0.000 1.214 305 W CB 0.121 29.552 29.460 -0.049 0.000 1.169 305 W HN 0.314 nan 8.180 nan 0.000 0.561 306 N N 5.622 123.975 118.700 -0.578 0.000 2.540 306 N HA 0.193 4.935 4.740 0.002 0.000 0.275 306 N C -1.887 173.142 175.510 -0.801 0.000 1.053 306 N CA -1.213 51.447 53.050 -0.649 0.000 0.876 306 N CB 2.039 40.346 38.487 -0.299 0.000 1.284 306 N HN 0.085 nan 8.380 nan 0.000 0.518 307 P HA -0.076 nan 4.420 nan 0.000 0.216 307 P C 0.161 177.240 177.300 -0.368 0.000 1.150 307 P CA 0.740 63.393 63.100 -0.746 0.000 0.837 307 P CB 0.152 31.544 31.700 -0.514 0.000 0.786 308 D N 0.000 120.225 120.400 -0.292 0.000 6.856 308 D HA 0.000 4.641 4.640 0.002 0.000 0.175 308 D CA 0.000 53.893 54.000 -0.178 0.000 0.868 308 D CB 0.000 40.710 40.800 -0.150 0.000 0.688 308 D HN 0.000 nan 8.370 nan 0.000 0.683