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 2vfj_1_D DATA FIRST_RESID 5 DATA SEQUENCE VLPQALYLSN MRKAVKIRER TPEDIFKPTN GIIHHFKTMH RYTLEMFRTC DATA SEQUENCE QFCPQFREII HKALIDRNIQ ATLESQKKLN WCREVRKLVA LKTNGDGNCL DATA SEQUENCE MHATSQYMWG VQDTDLVLRK ALFSTLKETD TRNFKFRWQL ESLKSQEXXX DATA SEQUENCE XXXXXXXRNW NDEWDNLIKM ASTDTPMAXX XXQYNSLEEI HIFVLCNILR DATA SEQUENCE RPIIVISDKM XXXXXXXXXX XXXKVGGIYL PLHWPAQECY RYPIVLGYDS DATA SEQUENCE HHFVPLVTLK DSGPEIRAVP LVNRDRGRFE DLKVHFLTDP ENEMKEKLLK DATA SEQUENCE EYLMVIEIPV QGWDHGTXHL INAAKLDEAN LPKEINLVDD YFELVQHEYK DATA SEQUENCE KWQENSE 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.123 176.094 0.048 0.000 1.182 5 V CA 0.000 62.354 62.300 0.089 0.000 1.235 5 V CB 0.000 31.895 31.823 0.121 0.000 1.184 6 L N 0.878 122.128 121.223 0.045 0.000 2.490 6 L HA 0.673 5.013 4.340 0.000 0.000 0.274 6 L C -1.218 175.663 176.870 0.019 0.000 1.201 6 L CA -0.843 53.977 54.840 -0.033 0.000 0.869 6 L CB -1.265 40.787 42.059 -0.011 0.000 1.123 6 L HN 0.822 nan 8.230 nan 0.000 0.484 7 P HA 0.429 nan 4.420 nan 0.000 0.269 7 P C 0.939 178.376 177.300 0.229 0.000 1.217 7 P CA 0.615 63.767 63.100 0.086 0.000 0.783 7 P CB 0.468 32.210 31.700 0.070 0.000 0.898 8 Q N 0.115 120.011 119.800 0.160 0.000 2.369 8 Q HA 0.328 4.668 4.340 0.000 0.000 0.206 8 Q C 0.898 176.991 176.000 0.155 0.000 0.963 8 Q CA 1.399 57.288 55.803 0.143 0.000 0.894 8 Q CB -0.353 28.444 28.738 0.098 0.000 0.965 8 Q HN 0.756 nan 8.270 nan 0.000 0.475 9 A N -1.203 121.746 122.820 0.215 0.000 2.517 9 A HA 0.594 4.914 4.320 0.000 0.000 0.297 9 A C 0.590 178.319 177.584 0.242 0.000 1.050 9 A CA -0.091 52.063 52.037 0.196 0.000 0.694 9 A CB 0.704 19.864 19.000 0.266 0.000 1.277 9 A HN 0.516 nan 8.150 nan 0.000 0.400 10 L N 1.669 122.930 121.223 0.065 0.000 2.054 10 L HA -0.298 4.042 4.340 0.000 0.000 0.220 10 L C 2.329 179.357 176.870 0.263 0.000 1.081 10 L CA 3.028 57.886 54.840 0.029 0.000 0.780 10 L CB -0.350 41.673 42.059 -0.060 0.000 0.893 10 L HN 1.050 nan 8.230 nan 0.000 0.438 11 Y N -1.572 118.778 120.300 0.083 0.000 2.337 11 Y HA 0.026 4.576 4.550 0.000 0.000 0.293 11 Y C 1.995 177.954 175.900 0.099 0.000 1.123 11 Y CA 0.854 59.005 58.100 0.085 0.000 1.201 11 Y CB -0.608 37.885 38.460 0.055 0.000 1.011 11 Y HN 0.011 nan 8.280 nan 0.000 0.545 12 L N 1.415 122.261 121.223 -0.628 0.000 2.737 12 L HA 0.169 4.509 4.340 0.000 0.000 0.246 12 L C 2.029 178.766 176.870 -0.221 0.000 1.153 12 L CA 1.327 55.762 54.840 -0.676 0.000 0.920 12 L CB -1.844 39.914 42.059 -0.501 0.000 1.090 12 L HN 0.662 nan 8.230 nan 0.000 0.430 13 S N -1.964 113.696 115.700 -0.066 0.000 2.575 13 S HA 0.202 4.673 4.470 0.000 0.000 0.215 13 S C 0.591 175.161 174.600 -0.050 0.000 0.966 13 S CA 0.354 58.532 58.200 -0.037 0.000 0.911 13 S CB -0.303 62.935 63.200 0.063 0.000 0.780 13 S HN 0.808 nan 8.310 nan 0.000 0.514 14 N N 0.017 118.673 118.700 -0.073 0.000 3.987 14 N HA 0.143 4.883 4.740 0.000 0.000 0.170 14 N C -0.183 175.296 175.510 -0.051 0.000 1.436 14 N CA -0.004 53.016 53.050 -0.050 0.000 0.843 14 N CB -0.327 38.153 38.487 -0.013 0.000 1.734 14 N HN 0.184 nan 8.380 nan 0.000 0.746 15 M N 1.186 120.738 119.600 -0.079 0.000 2.288 15 M HA -0.003 4.477 4.480 0.000 0.000 0.266 15 M C 2.544 178.844 176.300 0.001 0.000 1.072 15 M CA 1.702 56.970 55.300 -0.054 0.000 1.132 15 M CB 0.014 32.566 32.600 -0.079 0.000 1.386 15 M HN 0.519 nan 8.290 nan 0.000 0.432 16 R N 1.061 121.556 120.500 -0.010 0.000 2.159 16 R HA -0.130 4.210 4.340 0.000 0.000 0.237 16 R C 1.818 178.122 176.300 0.007 0.000 1.131 16 R CA 2.079 58.179 56.100 -0.000 0.000 0.982 16 R CB -1.212 29.083 30.300 -0.008 0.000 0.868 16 R HN 0.481 nan 8.270 nan 0.000 0.453 17 K N -0.866 119.540 120.400 0.011 0.000 1.995 17 K HA 0.133 4.453 4.320 0.000 0.000 0.207 17 K C 2.566 179.189 176.600 0.040 0.000 1.041 17 K CA 0.937 57.234 56.287 0.018 0.000 0.942 17 K CB -0.389 32.123 32.500 0.020 0.000 0.731 17 K HN 0.336 nan 8.250 nan 0.000 0.439 18 A N 1.015 123.884 122.820 0.083 0.000 1.887 18 A HA -0.300 4.020 4.320 0.000 0.000 0.225 18 A C 2.229 179.864 177.584 0.085 0.000 1.464 18 A CA 2.713 54.837 52.037 0.145 0.000 0.717 18 A CB -1.479 17.703 19.000 0.303 0.000 0.848 18 A HN 0.211 nan 8.150 nan 0.000 0.477 19 V N 0.256 120.213 119.914 0.072 0.000 2.277 19 V HA -0.386 3.735 4.120 0.000 0.000 0.253 19 V C 2.581 178.681 176.094 0.010 0.000 1.067 19 V CA 2.808 65.132 62.300 0.039 0.000 1.047 19 V CB -0.771 31.071 31.823 0.031 0.000 0.649 19 V HN 0.723 nan 8.190 nan 0.000 0.447 20 K N -0.360 120.042 120.400 0.003 0.000 2.074 20 K HA -0.223 4.097 4.320 0.000 0.000 0.209 20 K C 1.941 178.516 176.600 -0.041 0.000 1.048 20 K CA 2.143 58.420 56.287 -0.017 0.000 0.926 20 K CB -0.262 32.228 32.500 -0.016 0.000 0.713 20 K HN 0.546 nan 8.250 nan 0.000 0.444 21 I N 0.285 120.828 120.570 -0.045 0.000 2.141 21 I HA -0.234 3.936 4.170 0.000 0.000 0.236 21 I C 2.190 178.224 176.117 -0.139 0.000 1.071 21 I CA 1.061 62.297 61.300 -0.107 0.000 1.345 21 I CB -0.456 37.495 38.000 -0.081 0.000 1.066 21 I HN 0.041 nan 8.210 nan 0.000 0.406 22 R N 0.869 121.326 120.500 -0.072 0.000 2.332 22 R HA -0.200 4.140 4.340 0.000 0.000 0.239 22 R C 1.756 178.022 176.300 -0.057 0.000 1.160 22 R CA 1.257 57.323 56.100 -0.056 0.000 1.020 22 R CB -0.396 29.907 30.300 0.004 0.000 0.859 22 R HN 0.594 nan 8.270 nan 0.000 0.478 23 E N -0.449 119.716 120.200 -0.058 0.000 2.244 23 E HA 0.033 4.383 4.350 0.000 0.000 0.196 23 E C 1.836 178.399 176.600 -0.062 0.000 0.939 23 E CA -0.052 56.320 56.400 -0.046 0.000 0.884 23 E CB 0.280 29.963 29.700 -0.028 0.000 0.850 23 E HN 0.177 nan 8.360 nan 0.000 0.481 24 R N 0.366 120.814 120.500 -0.087 0.000 2.148 24 R HA -0.041 4.299 4.340 0.000 0.000 0.227 24 R C 2.220 178.452 176.300 -0.113 0.000 1.103 24 R CA 1.220 57.267 56.100 -0.087 0.000 0.983 24 R CB -0.107 30.138 30.300 -0.092 0.000 0.874 24 R HN 0.050 nan 8.270 nan 0.000 0.451 25 T N 1.072 115.512 114.554 -0.191 0.000 2.580 25 T HA -0.107 4.243 4.350 0.000 0.000 0.265 25 T C -1.077 173.613 174.700 -0.017 0.000 1.063 25 T CA 1.539 63.498 62.100 -0.236 0.000 1.170 25 T CB -0.669 67.994 68.868 -0.341 0.000 0.863 25 T HN 0.196 nan 8.240 nan 0.000 0.418 26 P HA 0.030 nan 4.420 nan 0.000 0.221 26 P C 1.270 178.538 177.300 -0.053 0.000 1.150 26 P CA 0.755 63.833 63.100 -0.037 0.000 0.800 26 P CB -0.024 31.652 31.700 -0.040 0.000 0.787 27 E N -0.485 119.694 120.200 -0.035 0.000 2.409 27 E HA -0.170 4.180 4.350 0.000 0.000 0.198 27 E C 1.220 177.813 176.600 -0.012 0.000 1.024 27 E CA 0.943 57.328 56.400 -0.025 0.000 0.861 27 E CB -0.549 29.140 29.700 -0.018 0.000 0.788 27 E HN 0.326 nan 8.360 nan 0.000 0.521 28 D N -0.156 120.248 120.400 0.007 0.000 2.305 28 D HA 0.048 4.688 4.640 0.000 0.000 0.206 28 D C 0.419 176.700 176.300 -0.032 0.000 0.974 28 D CA -0.013 54.020 54.000 0.055 0.000 0.871 28 D CB 0.344 41.260 40.800 0.194 0.000 0.947 28 D HN 0.034 nan 8.370 nan 0.000 0.516 29 I N 1.503 121.951 120.570 -0.203 0.000 2.587 29 I HA -0.011 4.159 4.170 0.000 0.000 0.284 29 I C -0.194 175.823 176.117 -0.166 0.000 1.134 29 I CA -0.220 60.837 61.300 -0.405 0.000 1.410 29 I CB 0.360 38.049 38.000 -0.518 0.000 1.392 29 I HN -0.064 nan 8.210 nan 0.000 0.545 30 F N 8.081 127.809 119.950 -0.371 0.000 2.410 30 F HA 0.375 4.902 4.527 0.000 0.000 0.349 30 F C -0.093 175.629 175.800 -0.130 0.000 1.117 30 F CA -1.233 56.607 58.000 -0.265 0.000 1.104 30 F CB 0.773 39.563 39.000 -0.350 0.000 1.122 30 F HN 0.320 nan 8.300 nan 0.000 0.483 31 K N 6.680 126.726 120.400 -0.590 0.000 2.419 31 K HA 0.498 4.818 4.320 0.000 0.000 0.244 31 K C -2.952 173.308 176.600 -0.568 0.000 1.045 31 K CA -1.788 54.301 56.287 -0.330 0.000 1.004 31 K CB 0.540 32.856 32.500 -0.307 0.000 1.376 31 K HN 0.258 nan 8.250 nan 0.000 0.460 32 P HA 0.083 nan 4.420 nan 0.000 0.268 32 P C 0.639 177.839 177.300 -0.168 0.000 1.205 32 P CA -0.037 62.783 63.100 -0.466 0.000 0.771 32 P CB 1.068 32.702 31.700 -0.111 0.000 0.858 33 T N 0.781 115.282 114.554 -0.087 0.000 2.978 33 T HA -0.133 4.217 4.350 0.000 0.000 0.262 33 T C 1.562 176.253 174.700 -0.014 0.000 1.063 33 T CA 0.849 62.932 62.100 -0.028 0.000 1.140 33 T CB -0.798 68.074 68.868 0.005 0.000 0.886 33 T HN 0.254 nan 8.240 nan 0.000 0.470 34 N N 1.357 120.060 118.700 0.005 0.000 2.580 34 N HA -0.072 4.668 4.740 0.000 0.000 0.193 34 N C 1.574 177.064 175.510 -0.033 0.000 1.075 34 N CA 1.369 54.422 53.050 0.004 0.000 0.921 34 N CB -0.676 37.834 38.487 0.038 0.000 0.950 34 N HN 0.712 nan 8.380 nan 0.000 0.449 35 G N -0.696 108.073 108.800 -0.051 0.000 2.162 35 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 35 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 35 G C 0.254 175.088 174.900 -0.110 0.000 0.976 35 G CA 0.424 45.478 45.100 -0.077 0.000 0.655 35 G HN 0.402 nan 8.290 nan 0.000 0.533 36 I N 0.798 121.307 120.570 -0.102 0.000 2.823 36 I HA 0.308 4.478 4.170 0.000 0.000 0.290 36 I C 1.288 177.329 176.117 -0.128 0.000 1.091 36 I CA -1.084 60.131 61.300 -0.142 0.000 1.365 36 I CB 0.461 38.378 38.000 -0.138 0.000 1.427 36 I HN -0.056 nan 8.210 nan 0.000 0.583 37 I N 3.648 124.139 120.570 -0.133 0.000 2.906 37 I HA -0.131 4.039 4.170 0.000 0.000 0.301 37 I C 0.520 176.746 176.117 0.182 0.000 1.221 37 I CA 0.625 61.916 61.300 -0.015 0.000 1.435 37 I CB -0.791 37.269 38.000 0.099 0.000 1.345 37 I HN 0.375 nan 8.210 nan 0.000 0.558 38 H N 6.277 125.453 119.070 0.175 0.000 3.125 38 H HA 0.114 4.670 4.556 0.000 0.000 0.310 38 H C 0.150 175.644 175.328 0.277 0.000 0.980 38 H CA 0.322 56.454 56.048 0.140 0.000 1.422 38 H CB 0.028 29.784 29.762 -0.011 0.000 1.432 38 H HN 0.636 nan 8.280 nan 0.000 0.577 39 H N 1.590 120.779 119.070 0.197 0.000 2.985 39 H HA 0.268 4.825 4.556 0.000 0.000 0.360 39 H C -1.261 174.047 175.328 -0.033 0.000 1.221 39 H CA -1.401 54.727 56.048 0.133 0.000 1.121 39 H CB 0.474 30.365 29.762 0.215 0.000 1.854 39 H HN 0.343 nan 8.280 nan 0.000 0.551 40 F N 1.164 121.091 119.950 -0.037 0.000 2.412 40 F HA 0.263 4.790 4.527 0.000 0.000 0.348 40 F C 1.838 177.555 175.800 -0.139 0.000 1.102 40 F CA -0.388 57.570 58.000 -0.070 0.000 1.196 40 F CB 1.351 40.387 39.000 0.060 0.000 1.144 40 F HN 0.544 nan 8.300 nan 0.000 0.541 41 K N 0.226 120.695 120.400 0.115 0.000 2.062 41 K HA -0.061 4.259 4.320 0.000 0.000 0.205 41 K C 1.374 178.110 176.600 0.227 0.000 1.051 41 K CA 1.900 58.238 56.287 0.085 0.000 0.941 41 K CB 0.100 32.605 32.500 0.009 0.000 0.719 41 K HN 0.873 nan 8.250 nan 0.000 0.440 42 T N -4.167 110.549 114.554 0.270 0.000 3.211 42 T HA 0.149 4.499 4.350 0.000 0.000 0.261 42 T C 1.448 176.038 174.700 -0.184 0.000 0.880 42 T CA -0.409 61.723 62.100 0.054 0.000 0.903 42 T CB -0.200 68.642 68.868 -0.043 0.000 1.264 42 T HN -0.110 nan 8.240 nan 0.000 0.532 43 M N 2.152 121.770 119.600 0.029 0.000 2.700 43 M HA 0.050 4.530 4.480 0.000 0.000 0.249 43 M C 1.817 178.163 176.300 0.077 0.000 1.082 43 M CA 1.414 56.697 55.300 -0.028 0.000 1.077 43 M CB -0.476 32.234 32.600 0.184 0.000 1.477 43 M HN 0.658 nan 8.290 nan 0.000 0.529 44 H N -1.504 117.479 119.070 -0.145 0.000 2.512 44 H HA 0.087 4.643 4.556 0.000 0.000 0.279 44 H C 1.543 176.594 175.328 -0.462 0.000 0.999 44 H CA 0.408 56.306 56.048 -0.250 0.000 1.283 44 H CB -0.200 29.466 29.762 -0.159 0.000 1.421 44 H HN 0.271 nan 8.280 nan 0.000 0.554 45 R N 0.428 120.233 120.500 -1.159 0.000 2.339 45 R HA 0.041 4.381 4.340 0.000 0.000 0.199 45 R C -0.498 175.279 176.300 -0.872 0.000 1.018 45 R CA 0.071 55.324 56.100 -1.413 0.000 1.036 45 R CB -0.172 29.534 30.300 -0.990 0.000 0.899 45 R HN 0.426 nan 8.270 nan 0.000 0.473 46 Y N 0.482 120.553 120.300 -0.381 0.000 2.304 46 Y HA 0.172 4.723 4.550 0.000 0.000 0.328 46 Y C 0.547 176.332 175.900 -0.192 0.000 1.123 46 Y CA -0.550 57.442 58.100 -0.180 0.000 1.218 46 Y CB 1.621 40.113 38.460 0.053 0.000 1.207 46 Y HN -0.165 nan 8.280 nan 0.000 0.495 47 T N 4.764 119.350 114.554 0.053 0.000 2.879 47 T HA 0.293 4.643 4.350 0.000 0.000 0.290 47 T C -0.817 173.823 174.700 -0.099 0.000 0.993 47 T CA -0.718 61.371 62.100 -0.017 0.000 0.975 47 T CB 1.115 69.989 68.868 0.010 0.000 0.981 47 T HN 0.477 nan 8.240 nan 0.000 0.439 48 L N 2.778 123.879 121.223 -0.204 0.000 2.371 48 L HA 0.586 4.926 4.340 0.000 0.000 0.272 48 L C 0.004 176.693 176.870 -0.302 0.000 1.124 48 L CA -0.230 54.472 54.840 -0.229 0.000 0.816 48 L CB 0.835 42.749 42.059 -0.242 0.000 1.129 48 L HN 0.679 nan 8.230 nan 0.000 0.448 49 E N 3.926 123.992 120.200 -0.223 0.000 2.256 49 E HA 0.276 4.626 4.350 0.000 0.000 0.268 49 E C -1.053 175.417 176.600 -0.218 0.000 0.877 49 E CA -0.914 55.349 56.400 -0.227 0.000 0.757 49 E CB 2.007 31.605 29.700 -0.171 0.000 1.183 49 E HN 0.639 nan 8.360 nan 0.000 0.418 50 M N 4.520 123.955 119.600 -0.275 0.000 2.240 50 M HA 0.312 4.792 4.480 0.000 0.000 0.333 50 M C -0.827 175.276 176.300 -0.329 0.000 1.110 50 M CA -0.275 54.804 55.300 -0.368 0.000 1.173 50 M CB 0.377 32.691 32.600 -0.477 0.000 1.458 50 M HN 0.414 nan 8.290 nan 0.000 0.458 51 F N 1.065 120.886 119.950 -0.215 0.000 2.406 51 F HA 0.662 5.189 4.527 0.000 0.000 0.327 51 F C 0.511 176.174 175.800 -0.229 0.000 1.153 51 F CA -0.985 56.845 58.000 -0.283 0.000 1.218 51 F CB -0.374 38.398 39.000 -0.379 0.000 1.215 51 F HN 0.687 nan 8.300 nan 0.000 0.570 52 R N 0.560 121.076 120.500 0.026 0.000 2.357 52 R HA 0.279 4.619 4.340 0.000 0.000 0.330 52 R C 0.762 177.056 176.300 -0.011 0.000 1.102 52 R CA 0.368 56.453 56.100 -0.026 0.000 0.974 52 R CB -0.921 29.357 30.300 -0.037 0.000 1.002 52 R HN 0.969 nan 8.270 nan 0.000 0.463 53 T N -0.001 114.503 114.554 -0.083 0.000 3.043 53 T HA -0.043 4.307 4.350 0.000 0.000 0.263 53 T C 0.723 175.271 174.700 -0.252 0.000 1.094 53 T CA 0.907 62.900 62.100 -0.179 0.000 1.127 53 T CB -0.229 68.643 68.868 0.007 0.000 0.905 53 T HN 0.697 nan 8.240 nan 0.000 0.490 54 C N 2.838 122.066 119.300 -0.120 0.000 2.773 54 C HA 0.388 4.848 4.460 0.000 0.000 0.442 54 C C 1.114 176.086 174.990 -0.029 0.000 1.028 54 C CA -0.082 58.899 59.018 -0.061 0.000 1.164 54 C CB -2.109 25.615 27.740 -0.025 0.000 1.593 54 C HN 0.662 nan 8.230 nan 0.000 0.557 55 Q N -0.222 119.565 119.800 -0.021 0.000 1.752 55 Q HA 0.222 4.562 4.340 0.000 0.000 0.169 55 Q C -0.581 175.753 176.000 0.556 0.000 0.747 55 Q CA 0.013 55.938 55.803 0.202 0.000 0.814 55 Q CB 0.711 29.582 28.738 0.221 0.000 1.218 55 Q HN 0.487 nan 8.270 nan 0.000 0.384 56 F N 0.226 120.180 119.950 0.006 0.000 2.598 56 F HA 0.415 4.942 4.527 0.000 0.000 0.327 56 F C 0.411 176.251 175.800 0.067 0.000 1.057 56 F CA -2.408 55.556 58.000 -0.060 0.000 0.957 56 F CB 0.528 39.424 39.000 -0.174 0.000 1.278 56 F HN -0.085 nan 8.300 nan 0.000 0.484 57 C N 3.296 122.803 119.300 0.346 0.000 2.502 57 C HA 0.003 4.463 4.460 0.000 0.000 0.404 57 C C -0.864 174.259 174.990 0.221 0.000 1.409 57 C CA -0.453 58.747 59.018 0.304 0.000 1.648 57 C CB -0.248 27.735 27.740 0.405 0.000 2.571 57 C HN 0.533 nan 8.230 nan 0.000 0.601 58 P HA -0.133 nan 4.420 nan 0.000 0.217 58 P C 1.835 179.196 177.300 0.101 0.000 1.148 58 P CA 2.517 65.678 63.100 0.101 0.000 0.828 58 P CB 0.032 31.786 31.700 0.090 0.000 0.783 59 Q N -1.468 118.437 119.800 0.176 0.000 2.172 59 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 59 Q C 1.911 177.975 176.000 0.106 0.000 0.964 59 Q CA 1.326 57.248 55.803 0.198 0.000 0.855 59 Q CB -1.714 27.258 28.738 0.391 0.000 0.918 59 Q HN 0.262 nan 8.270 nan 0.000 0.444 60 F N 0.033 119.861 119.950 -0.204 0.000 2.274 60 F HA 0.235 4.762 4.527 0.000 0.000 0.288 60 F C 2.362 178.102 175.800 -0.100 0.000 1.069 60 F CA 0.546 58.309 58.000 -0.395 0.000 1.343 60 F CB 0.059 38.622 39.000 -0.729 0.000 1.089 60 F HN 0.167 nan 8.300 nan 0.000 0.517 61 R N 0.520 121.029 120.500 0.014 0.000 2.154 61 R HA -0.234 4.106 4.340 0.000 0.000 0.248 61 R C 2.166 178.409 176.300 -0.096 0.000 1.155 61 R CA 1.957 58.033 56.100 -0.040 0.000 0.979 61 R CB -0.414 29.869 30.300 -0.027 0.000 0.869 61 R HN 0.527 nan 8.270 nan 0.000 0.452 62 E N 0.800 120.939 120.200 -0.101 0.000 2.158 62 E HA -0.069 4.281 4.350 0.000 0.000 0.191 62 E C 1.730 178.306 176.600 -0.040 0.000 0.982 62 E CA 1.170 57.520 56.400 -0.084 0.000 0.823 62 E CB -0.584 29.094 29.700 -0.037 0.000 0.766 62 E HN 0.628 nan 8.360 nan 0.000 0.468 63 I N -1.399 119.103 120.570 -0.114 0.000 2.617 63 I HA 0.017 4.187 4.170 0.000 0.000 0.256 63 I C 2.589 178.651 176.117 -0.090 0.000 1.167 63 I CA 0.645 61.889 61.300 -0.094 0.000 1.469 63 I CB -0.547 37.388 38.000 -0.107 0.000 1.098 63 I HN 0.124 nan 8.210 nan 0.000 0.436 64 I N 1.538 122.017 120.570 -0.152 0.000 2.142 64 I HA -0.294 3.876 4.170 0.000 0.000 0.240 64 I C 2.756 178.877 176.117 0.008 0.000 1.078 64 I CA 1.832 63.114 61.300 -0.029 0.000 1.343 64 I CB -0.843 37.163 38.000 0.009 0.000 1.046 64 I HN 0.220 nan 8.210 nan 0.000 0.405 65 H N 1.302 120.314 119.070 -0.095 0.000 2.319 65 H HA -0.136 4.420 4.556 0.000 0.000 0.299 65 H C 2.214 177.510 175.328 -0.053 0.000 1.092 65 H CA 1.399 57.396 56.048 -0.084 0.000 1.302 65 H CB -0.234 29.479 29.762 -0.081 0.000 1.373 65 H HN 0.168 nan 8.280 nan 0.000 0.497 66 K N 0.020 120.472 120.400 0.086 0.000 2.113 66 K HA -0.159 4.161 4.320 0.000 0.000 0.208 66 K C 2.312 178.931 176.600 0.031 0.000 1.047 66 K CA 1.021 57.337 56.287 0.048 0.000 0.928 66 K CB -0.149 32.377 32.500 0.044 0.000 0.716 66 K HN 0.297 nan 8.250 nan 0.000 0.446 67 A N 1.227 124.065 122.820 0.031 0.000 1.840 67 A HA -0.083 4.237 4.320 0.000 0.000 0.214 67 A C 2.136 179.717 177.584 -0.005 0.000 1.198 67 A CA 1.086 53.151 52.037 0.046 0.000 0.608 67 A CB -0.478 18.590 19.000 0.114 0.000 0.839 67 A HN 0.115 nan 8.150 nan 0.000 0.443 68 L N -0.455 120.714 121.223 -0.089 0.000 2.121 68 L HA 0.206 4.546 4.340 0.000 0.000 0.200 68 L C 1.403 178.171 176.870 -0.169 0.000 1.077 68 L CA 0.338 55.065 54.840 -0.188 0.000 0.766 68 L CB -0.355 41.494 42.059 -0.350 0.000 0.931 68 L HN 0.581 nan 8.230 nan 0.000 0.452 69 I N -1.816 118.639 120.570 -0.192 0.000 2.713 69 I HA 0.127 4.297 4.170 0.000 0.000 0.300 69 I C -0.226 175.860 176.117 -0.053 0.000 1.009 69 I CA -0.354 60.861 61.300 -0.143 0.000 1.305 69 I CB 1.082 38.974 38.000 -0.181 0.000 1.430 69 I HN 0.014 nan 8.210 nan 0.000 0.546 70 D N 5.004 125.388 120.400 -0.027 0.000 2.631 70 D HA 0.169 4.809 4.640 0.000 0.000 0.227 70 D C 1.104 177.412 176.300 0.014 0.000 1.146 70 D CA -0.262 53.745 54.000 0.011 0.000 1.009 70 D CB 0.325 41.149 40.800 0.039 0.000 1.057 70 D HN 0.591 nan 8.370 nan 0.000 0.509 71 R N 1.048 121.558 120.500 0.018 0.000 2.211 71 R HA -0.157 4.183 4.340 0.000 0.000 0.240 71 R C 1.363 177.676 176.300 0.021 0.000 1.144 71 R CA 0.713 56.829 56.100 0.026 0.000 0.992 71 R CB -0.026 30.296 30.300 0.036 0.000 0.869 71 R HN 0.305 nan 8.270 nan 0.000 0.462 72 N N 1.439 120.150 118.700 0.019 0.000 2.039 72 N HA -0.147 4.593 4.740 0.000 0.000 0.193 72 N C 1.943 177.461 175.510 0.014 0.000 1.044 72 N CA 1.660 54.719 53.050 0.015 0.000 0.847 72 N CB -0.236 38.259 38.487 0.012 0.000 1.030 72 N HN 0.389 nan 8.380 nan 0.000 0.422 73 I N -1.389 119.192 120.570 0.017 0.000 2.761 73 I HA -0.028 4.142 4.170 0.000 0.000 0.261 73 I C 1.945 178.069 176.117 0.012 0.000 1.198 73 I CA 0.829 62.134 61.300 0.007 0.000 1.482 73 I CB -0.119 37.881 38.000 -0.000 0.000 1.100 73 I HN -0.047 nan 8.210 nan 0.000 0.445 74 Q N 1.935 121.744 119.800 0.015 0.000 2.020 74 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 74 Q C 2.508 178.524 176.000 0.026 0.000 0.982 74 Q CA 2.302 58.116 55.803 0.019 0.000 0.838 74 Q CB -0.237 28.512 28.738 0.017 0.000 0.899 74 Q HN 0.719 nan 8.270 nan 0.000 0.423 75 A N -0.023 122.811 122.820 0.024 0.000 1.969 75 A HA -0.132 4.188 4.320 0.000 0.000 0.218 75 A C 2.277 179.877 177.584 0.026 0.000 1.169 75 A CA 1.823 53.875 52.037 0.025 0.000 0.635 75 A CB -0.599 18.413 19.000 0.020 0.000 0.810 75 A HN 0.353 nan 8.150 nan 0.000 0.445 76 T N 0.563 115.129 114.554 0.021 0.000 2.639 76 T HA -0.049 4.301 4.350 0.000 0.000 0.261 76 T C 1.832 176.550 174.700 0.030 0.000 1.053 76 T CA 1.421 63.532 62.100 0.018 0.000 1.158 76 T CB -0.417 68.453 68.868 0.003 0.000 0.863 76 T HN 0.371 nan 8.240 nan 0.000 0.413 77 L N 0.836 122.079 121.223 0.034 0.000 2.127 77 L HA -0.117 4.223 4.340 0.000 0.000 0.211 77 L C 2.668 179.589 176.870 0.084 0.000 1.089 77 L CA 1.511 56.386 54.840 0.057 0.000 0.757 77 L CB -0.708 41.387 42.059 0.060 0.000 0.899 77 L HN 0.385 nan 8.230 nan 0.000 0.434 78 E N -0.273 119.972 120.200 0.075 0.000 2.072 78 E HA -0.180 4.170 4.350 0.000 0.000 0.190 78 E C 2.373 179.029 176.600 0.093 0.000 0.982 78 E CA 1.300 57.757 56.400 0.094 0.000 0.803 78 E CB 0.003 29.744 29.700 0.069 0.000 0.755 78 E HN 0.376 nan 8.360 nan 0.000 0.453 79 S N 1.263 117.001 115.700 0.064 0.000 2.351 79 S HA -0.243 4.228 4.470 0.000 0.000 0.220 79 S C 1.782 176.416 174.600 0.057 0.000 1.035 79 S CA 1.362 59.593 58.200 0.052 0.000 1.031 79 S CB -0.225 62.995 63.200 0.033 0.000 0.928 79 S HN 0.208 nan 8.310 nan 0.000 0.433 80 Q N 0.323 120.156 119.800 0.054 0.000 2.547 80 Q HA 0.073 4.413 4.340 0.000 0.000 0.217 80 Q C 0.564 176.604 176.000 0.067 0.000 0.978 80 Q CA 0.543 56.375 55.803 0.048 0.000 0.962 80 Q CB -0.192 28.570 28.738 0.039 0.000 0.990 80 Q HN 0.586 nan 8.270 nan 0.000 0.538 81 K N -0.222 120.242 120.400 0.106 0.000 3.185 81 K HA -0.297 4.023 4.320 0.000 0.000 0.298 81 K C 0.369 177.062 176.600 0.155 0.000 1.178 81 K CA 1.432 57.811 56.287 0.152 0.000 0.882 81 K CB -0.479 32.094 32.500 0.123 0.000 1.218 81 K HN 0.191 nan 8.250 nan 0.000 0.454 82 K N -0.637 119.865 120.400 0.170 0.000 2.137 82 K HA 0.049 4.369 4.320 0.000 0.000 0.202 82 K C 1.627 178.485 176.600 0.430 0.000 1.052 82 K CA 1.021 57.454 56.287 0.243 0.000 0.961 82 K CB -0.127 32.457 32.500 0.141 0.000 0.741 82 K HN 0.180 nan 8.250 nan 0.000 0.452 83 L N 1.022 122.411 121.223 0.277 0.000 1.960 83 L HA 0.028 4.368 4.340 0.000 0.000 0.209 83 L C 0.359 177.298 176.870 0.115 0.000 1.090 83 L CA 1.882 56.829 54.840 0.178 0.000 0.759 83 L CB -0.393 41.728 42.059 0.104 0.000 0.892 83 L HN 0.109 nan 8.230 nan 0.000 0.436 84 N N 0.055 118.813 118.700 0.098 0.000 2.546 84 N HA 0.046 4.786 4.740 0.000 0.000 0.286 84 N C 1.085 176.593 175.510 -0.003 0.000 1.259 84 N CA 0.075 53.116 53.050 -0.014 0.000 0.939 84 N CB 0.056 38.543 38.487 0.000 0.000 1.243 84 N HN 0.698 nan 8.380 nan 0.000 0.511 85 W N -1.124 120.208 121.300 0.053 0.000 2.476 85 W HA 0.163 4.823 4.660 0.000 0.000 0.281 85 W C 0.495 177.054 176.519 0.066 0.000 1.230 85 W CA -0.204 57.183 57.345 0.069 0.000 1.287 85 W CB -0.857 28.647 29.460 0.073 0.000 1.108 85 W HN 0.029 nan 8.180 nan 0.000 0.567 86 C N 4.745 123.543 119.300 -0.836 0.000 2.499 86 C HA 0.311 4.771 4.460 0.000 0.000 0.386 86 C C 1.701 176.542 174.990 -0.248 0.000 1.293 86 C CA -0.324 58.304 59.018 -0.650 0.000 1.884 86 C CB -0.013 27.038 27.740 -1.147 0.000 2.509 86 C HN 0.385 nan 8.230 nan 0.000 0.566 87 R N 2.679 123.138 120.500 -0.068 0.000 2.317 87 R HA 0.114 4.454 4.340 0.000 0.000 0.208 87 R C 1.186 177.466 176.300 -0.033 0.000 0.914 87 R CA 0.371 56.459 56.100 -0.019 0.000 1.060 87 R CB 0.090 30.419 30.300 0.048 0.000 1.015 87 R HN 0.678 nan 8.270 nan 0.000 0.498 88 E N 0.278 120.441 120.200 -0.062 0.000 2.472 88 E HA 0.094 4.444 4.350 0.000 0.000 0.196 88 E C 0.045 176.607 176.600 -0.063 0.000 1.033 88 E CA 0.156 56.528 56.400 -0.046 0.000 0.886 88 E CB 0.797 30.474 29.700 -0.038 0.000 0.944 88 E HN 0.038 nan 8.360 nan 0.000 0.492 89 V N 0.847 120.703 119.914 -0.097 0.000 2.876 89 V HA 0.365 4.485 4.120 0.000 0.000 0.312 89 V C -0.466 175.573 176.094 -0.092 0.000 1.085 89 V CA -1.044 61.197 62.300 -0.098 0.000 0.945 89 V CB 2.248 33.988 31.823 -0.138 0.000 1.017 89 V HN -0.080 nan 8.190 nan 0.000 0.428 90 R N 2.767 123.225 120.500 -0.071 0.000 2.705 90 R HA 0.283 4.623 4.340 0.000 0.000 0.264 90 R C 0.319 176.573 176.300 -0.076 0.000 0.988 90 R CA 1.359 57.420 56.100 -0.066 0.000 1.103 90 R CB 0.080 30.345 30.300 -0.058 0.000 0.950 90 R HN 0.919 nan 8.270 nan 0.000 0.427 91 K N 3.145 123.505 120.400 -0.067 0.000 2.144 91 K HA 0.423 4.743 4.320 0.000 0.000 0.270 91 K C -0.227 176.333 176.600 -0.066 0.000 1.005 91 K CA -0.288 55.961 56.287 -0.064 0.000 0.932 91 K CB 0.436 32.907 32.500 -0.047 0.000 1.021 91 K HN 0.474 nan 8.250 nan 0.000 0.462 92 L N 1.155 122.344 121.223 -0.057 0.000 2.342 92 L HA 0.750 5.090 4.340 0.000 0.000 0.271 92 L C -0.159 176.676 176.870 -0.058 0.000 1.008 92 L CA -1.469 53.338 54.840 -0.054 0.000 0.818 92 L CB 2.042 44.087 42.059 -0.023 0.000 1.296 92 L HN 0.652 nan 8.230 nan 0.000 0.427 93 V N -0.471 119.391 119.914 -0.086 0.000 2.588 93 V HA 0.811 4.931 4.120 0.000 0.000 0.304 93 V C -0.162 175.875 176.094 -0.096 0.000 1.042 93 V CA -0.671 61.569 62.300 -0.100 0.000 0.877 93 V CB 1.644 33.367 31.823 -0.166 0.000 0.996 93 V HN 0.821 nan 8.190 nan 0.000 0.425 94 A N 6.546 129.325 122.820 -0.067 0.000 2.310 94 A HA 0.681 5.001 4.320 0.000 0.000 0.300 94 A C 0.038 177.577 177.584 -0.074 0.000 1.269 94 A CA -0.499 51.509 52.037 -0.049 0.000 0.909 94 A CB -0.258 18.731 19.000 -0.019 0.000 1.144 94 A HN 0.995 nan 8.150 nan 0.000 0.540 95 L N 2.425 123.598 121.223 -0.084 0.000 2.397 95 L HA 0.179 4.519 4.340 0.000 0.000 0.271 95 L C 0.566 177.416 176.870 -0.033 0.000 1.148 95 L CA -0.282 54.502 54.840 -0.093 0.000 0.825 95 L CB 0.627 42.619 42.059 -0.113 0.000 1.117 95 L HN 0.673 nan 8.230 nan 0.000 0.456 96 K N 1.574 121.960 120.400 -0.023 0.000 2.382 96 K HA 0.268 4.588 4.320 0.000 0.000 0.275 96 K C -0.476 176.158 176.600 0.056 0.000 1.009 96 K CA 0.146 56.455 56.287 0.036 0.000 0.970 96 K CB 0.637 33.150 32.500 0.021 0.000 0.934 96 K HN 0.547 nan 8.250 nan 0.000 0.479 97 T N 1.967 116.612 114.554 0.152 0.000 2.933 97 T HA 0.214 4.564 4.350 0.000 0.000 0.305 97 T C -0.825 174.013 174.700 0.229 0.000 1.092 97 T CA -1.135 61.055 62.100 0.151 0.000 1.008 97 T CB 0.988 69.941 68.868 0.141 0.000 1.102 97 T HN 0.428 nan 8.240 nan 0.000 0.469 98 N N 1.668 120.408 118.700 0.067 0.000 2.411 98 N HA 0.190 4.930 4.740 0.000 0.000 0.265 98 N C 0.940 176.604 175.510 0.257 0.000 1.266 98 N CA 0.131 53.219 53.050 0.063 0.000 0.889 98 N CB 0.425 38.838 38.487 -0.123 0.000 1.069 98 N HN 0.904 nan 8.380 nan 0.000 0.476 99 G N 0.849 109.715 108.800 0.110 0.000 3.741 99 G HA2 -0.010 3.950 3.960 0.000 0.000 0.263 99 G HA3 -0.010 3.950 3.960 0.000 0.000 0.263 99 G C 0.171 175.149 174.900 0.129 0.000 1.175 99 G CA -0.491 44.663 45.100 0.090 0.000 1.642 99 G HN 0.576 nan 8.290 nan 0.000 0.644 100 D N -0.778 119.756 120.400 0.223 0.000 2.395 100 D HA 0.205 4.845 4.640 0.000 0.000 0.226 100 D C 1.595 178.047 176.300 0.253 0.000 1.146 100 D CA -0.267 53.853 54.000 0.201 0.000 0.830 100 D CB -0.192 40.752 40.800 0.241 0.000 0.958 100 D HN 0.361 nan 8.370 nan 0.000 0.501 101 G N 1.017 109.954 108.800 0.229 0.000 2.184 101 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 101 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 101 G C 0.664 175.649 174.900 0.141 0.000 0.975 101 G CA 0.282 45.501 45.100 0.197 0.000 0.642 101 G HN 0.538 nan 8.290 nan 0.000 0.536 102 N N 0.102 118.866 118.700 0.106 0.000 2.234 102 N HA 0.083 4.823 4.740 0.000 0.000 0.227 102 N C 2.314 177.668 175.510 -0.260 0.000 1.151 102 N CA 0.516 53.440 53.050 -0.210 0.000 0.865 102 N CB -0.232 37.958 38.487 -0.495 0.000 1.066 102 N HN 0.614 nan 8.380 nan 0.000 0.515 103 C N -0.452 118.912 119.300 0.106 0.000 2.401 103 C HA -0.140 4.320 4.460 0.000 0.000 0.276 103 C C 2.610 177.636 174.990 0.060 0.000 1.233 103 C CA 0.007 59.166 59.018 0.235 0.000 1.753 103 C CB -1.684 26.296 27.740 0.400 0.000 2.029 103 C HN 0.477 nan 8.230 nan 0.000 0.478 104 L N 0.298 121.477 121.223 -0.073 0.000 1.997 104 L HA -0.210 4.130 4.340 0.000 0.000 0.216 104 L C 2.725 179.378 176.870 -0.361 0.000 1.074 104 L CA 2.420 56.961 54.840 -0.498 0.000 0.763 104 L CB -0.480 41.196 42.059 -0.638 0.000 0.890 104 L HN 0.293 nan 8.230 nan 0.000 0.434 105 M N -0.924 118.487 119.600 -0.315 0.000 2.099 105 M HA -0.159 4.321 4.480 0.000 0.000 0.262 105 M C 2.289 178.498 176.300 -0.152 0.000 1.067 105 M CA 1.398 56.540 55.300 -0.263 0.000 1.124 105 M CB -1.896 30.533 32.600 -0.285 0.000 1.353 105 M HN 0.343 nan 8.290 nan 0.000 0.410 106 H N 0.432 119.463 119.070 -0.066 0.000 2.319 106 H HA -0.054 4.502 4.556 0.000 0.000 0.297 106 H C 2.154 177.452 175.328 -0.051 0.000 1.097 106 H CA 2.004 58.031 56.048 -0.035 0.000 1.285 106 H CB -0.767 28.999 29.762 0.007 0.000 1.368 106 H HN 0.390 nan 8.280 nan 0.000 0.495 107 A N 0.400 123.258 122.820 0.063 0.000 1.873 107 A HA -0.155 4.165 4.320 0.000 0.000 0.215 107 A C 2.657 180.215 177.584 -0.043 0.000 1.186 107 A CA 2.155 54.201 52.037 0.016 0.000 0.616 107 A CB -0.908 18.109 19.000 0.029 0.000 0.823 107 A HN 0.460 nan 8.150 nan 0.000 0.442 108 T N -0.436 114.033 114.554 -0.141 0.000 2.652 108 T HA -0.162 4.188 4.350 0.000 0.000 0.267 108 T C 2.251 176.785 174.700 -0.277 0.000 1.039 108 T CA 1.792 63.755 62.100 -0.228 0.000 1.153 108 T CB -0.497 68.190 68.868 -0.302 0.000 0.863 108 T HN 0.488 nan 8.240 nan 0.000 0.428 109 S N 0.500 116.072 115.700 -0.214 0.000 2.383 109 S HA -0.185 4.285 4.470 0.000 0.000 0.229 109 S C 2.198 176.743 174.600 -0.091 0.000 1.030 109 S CA 1.318 59.411 58.200 -0.178 0.000 1.002 109 S CB -0.348 62.928 63.200 0.127 0.000 0.829 109 S HN 0.495 nan 8.310 nan 0.000 0.467 110 Q N -0.961 118.818 119.800 -0.035 0.000 2.016 110 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 110 Q C 1.907 177.866 176.000 -0.069 0.000 0.978 110 Q CA 1.770 57.559 55.803 -0.022 0.000 0.833 110 Q CB -0.459 28.267 28.738 -0.021 0.000 0.895 110 Q HN 0.759 nan 8.270 nan 0.000 0.427 111 Y N 0.754 120.941 120.300 -0.188 0.000 2.132 111 Y HA -0.320 4.230 4.550 0.000 0.000 0.280 111 Y C 2.111 177.861 175.900 -0.251 0.000 1.193 111 Y CA 1.860 59.840 58.100 -0.200 0.000 1.157 111 Y CB 0.055 38.393 38.460 -0.204 0.000 0.966 111 Y HN 0.111 nan 8.280 nan 0.000 0.511 112 M N -2.831 116.633 119.600 -0.226 0.000 2.466 112 M HA -0.123 4.357 4.480 0.000 0.000 0.265 112 M C 0.846 177.020 176.300 -0.211 0.000 1.122 112 M CA 0.823 55.864 55.300 -0.431 0.000 1.157 112 M CB 0.096 31.989 32.600 -1.177 0.000 1.352 112 M HN 0.316 nan 8.290 nan 0.000 0.464 113 W N -0.941 120.350 121.300 -0.015 0.000 2.741 113 W HA 0.444 5.104 4.660 0.000 0.000 0.317 113 W C 1.351 177.845 176.519 -0.041 0.000 1.029 113 W CA 0.634 57.962 57.345 -0.027 0.000 1.511 113 W CB -0.208 29.245 29.460 -0.011 0.000 1.025 113 W HN 0.438 nan 8.180 nan 0.000 0.554 114 G N 0.741 109.620 108.800 0.132 0.000 2.336 114 G HA2 -0.326 3.634 3.960 0.000 0.000 0.233 114 G HA3 -0.326 3.634 3.960 0.000 0.000 0.233 114 G C 0.426 175.393 174.900 0.111 0.000 1.053 114 G CA 0.451 45.602 45.100 0.084 0.000 0.625 114 G HN 0.102 nan 8.290 nan 0.000 0.511 115 V N 0.087 120.097 119.914 0.160 0.000 3.882 115 V HA 0.779 4.899 4.120 0.000 0.000 0.271 115 V C 1.196 177.321 176.094 0.051 0.000 1.026 115 V CA 1.281 63.642 62.300 0.101 0.000 0.841 115 V CB 1.683 33.582 31.823 0.126 0.000 1.206 115 V HN 0.589 nan 8.190 nan 0.000 0.404 116 Q N -0.591 119.213 119.800 0.007 0.000 1.906 116 Q HA 0.185 4.525 4.340 0.000 0.000 0.199 116 Q C -0.125 175.974 176.000 0.166 0.000 0.816 116 Q CA 0.539 56.345 55.803 0.005 0.000 0.951 116 Q CB 0.029 28.636 28.738 -0.218 0.000 1.246 116 Q HN 0.953 nan 8.270 nan 0.000 0.407 117 D N -0.134 120.375 120.400 0.183 0.000 2.723 117 D HA -0.173 4.467 4.640 0.000 0.000 0.236 117 D C 0.561 176.996 176.300 0.225 0.000 1.138 117 D CA 1.643 55.766 54.000 0.205 0.000 0.676 117 D CB -0.699 40.212 40.800 0.184 0.000 1.069 117 D HN 0.615 nan 8.370 nan 0.000 0.430 118 T N -4.018 110.608 114.554 0.119 0.000 3.055 118 T HA -0.040 4.310 4.350 0.000 0.000 0.265 118 T C 1.336 176.097 174.700 0.102 0.000 1.111 118 T CA 0.869 63.034 62.100 0.109 0.000 1.118 118 T CB 0.102 68.963 68.868 -0.013 0.000 0.909 118 T HN 0.075 nan 8.240 nan 0.000 0.501 119 D N 0.406 120.850 120.400 0.074 0.000 2.355 119 D HA 0.202 4.842 4.640 0.000 0.000 0.218 119 D C 0.609 176.927 176.300 0.031 0.000 1.004 119 D CA 0.002 54.032 54.000 0.051 0.000 0.880 119 D CB -0.075 40.746 40.800 0.036 0.000 0.911 119 D HN 0.063 nan 8.370 nan 0.000 0.528 120 L N -0.932 120.302 121.223 0.019 0.000 4.560 120 L HA -0.227 4.113 4.340 0.000 0.000 0.415 120 L C 1.495 178.345 176.870 -0.034 0.000 1.123 120 L CA 0.198 55.000 54.840 -0.063 0.000 0.991 120 L CB -2.000 40.000 42.059 -0.098 0.000 2.127 120 L HN -0.012 nan 8.230 nan 0.000 0.765 121 V N -1.118 118.813 119.914 0.028 0.000 2.307 121 V HA -0.270 3.851 4.120 0.000 0.000 0.245 121 V C 2.261 178.419 176.094 0.106 0.000 1.045 121 V CA 2.252 64.589 62.300 0.063 0.000 1.024 121 V CB -0.236 31.646 31.823 0.097 0.000 0.651 121 V HN 0.492 nan 8.190 nan 0.000 0.449 122 L N -0.409 120.906 121.223 0.152 0.000 1.994 122 L HA -0.213 4.127 4.340 0.000 0.000 0.208 122 L C 2.799 179.686 176.870 0.028 0.000 1.071 122 L CA 1.907 56.840 54.840 0.155 0.000 0.745 122 L CB -0.438 41.686 42.059 0.110 0.000 0.892 122 L HN 0.252 nan 8.230 nan 0.000 0.431 123 R N 0.406 120.862 120.500 -0.073 0.000 2.096 123 R HA -0.240 4.100 4.340 0.000 0.000 0.240 123 R C 2.136 178.395 176.300 -0.069 0.000 1.139 123 R CA 1.856 57.868 56.100 -0.146 0.000 0.952 123 R CB -0.357 29.770 30.300 -0.289 0.000 0.854 123 R HN 0.088 nan 8.270 nan 0.000 0.436 124 K N -0.334 120.037 120.400 -0.049 0.000 1.991 124 K HA -0.023 4.297 4.320 0.000 0.000 0.212 124 K C 1.958 178.594 176.600 0.061 0.000 1.049 124 K CA 1.919 58.209 56.287 0.005 0.000 0.932 124 K CB -0.645 31.845 32.500 -0.017 0.000 0.717 124 K HN 0.304 nan 8.250 nan 0.000 0.441 125 A N 1.031 123.876 122.820 0.042 0.000 1.997 125 A HA -0.217 4.103 4.320 0.000 0.000 0.221 125 A C 2.102 179.736 177.584 0.084 0.000 1.172 125 A CA 1.566 53.630 52.037 0.044 0.000 0.645 125 A CB -0.699 18.335 19.000 0.057 0.000 0.813 125 A HN 0.349 nan 8.150 nan 0.000 0.454 126 L N -2.111 119.150 121.223 0.063 0.000 1.988 126 L HA -0.113 4.227 4.340 0.000 0.000 0.207 126 L C 2.426 179.321 176.870 0.041 0.000 1.071 126 L CA 2.264 57.120 54.840 0.027 0.000 0.744 126 L CB -0.550 41.494 42.059 -0.024 0.000 0.893 126 L HN 0.478 nan 8.230 nan 0.000 0.433 127 F N 1.010 120.918 119.950 -0.070 0.000 2.046 127 F HA -0.326 4.201 4.527 0.000 0.000 0.297 127 F C 2.953 178.746 175.800 -0.013 0.000 1.123 127 F CA 2.250 60.212 58.000 -0.065 0.000 1.199 127 F CB -0.391 38.560 39.000 -0.083 0.000 0.972 127 F HN 0.313 nan 8.300 nan 0.000 0.474 128 S N -1.717 114.098 115.700 0.191 0.000 2.374 128 S HA -0.289 4.181 4.470 0.000 0.000 0.227 128 S C 2.068 176.752 174.600 0.140 0.000 1.037 128 S CA 1.904 60.183 58.200 0.132 0.000 1.024 128 S CB -1.479 61.781 63.200 0.099 0.000 0.861 128 S HN 0.498 nan 8.310 nan 0.000 0.456 129 T N 0.685 115.354 114.554 0.192 0.000 2.962 129 T HA 0.168 4.518 4.350 0.000 0.000 0.270 129 T C 1.343 176.021 174.700 -0.037 0.000 1.088 129 T CA 0.826 63.004 62.100 0.131 0.000 1.127 129 T CB -0.415 68.535 68.868 0.136 0.000 0.883 129 T HN 0.278 nan 8.240 nan 0.000 0.493 130 L N 0.254 121.406 121.223 -0.118 0.000 2.529 130 L HA 0.384 4.724 4.340 0.000 0.000 0.223 130 L C 2.197 178.925 176.870 -0.237 0.000 1.113 130 L CA 1.121 55.849 54.840 -0.185 0.000 0.861 130 L CB -0.381 41.507 42.059 -0.286 0.000 1.012 130 L HN 0.198 nan 8.230 nan 0.000 0.461 131 K N -0.751 119.478 120.400 -0.286 0.000 2.286 131 K HA 0.178 4.498 4.320 0.000 0.000 0.203 131 K C 1.677 178.226 176.600 -0.085 0.000 1.078 131 K CA 0.845 56.984 56.287 -0.245 0.000 0.957 131 K CB -0.491 31.778 32.500 -0.385 0.000 1.018 131 K HN 0.451 nan 8.250 nan 0.000 0.484 132 E N 0.393 120.572 120.200 -0.035 0.000 2.502 132 E HA 0.083 4.434 4.350 0.000 0.000 0.194 132 E C 0.195 176.772 176.600 -0.038 0.000 1.062 132 E CA 0.191 56.597 56.400 0.011 0.000 0.867 132 E CB 0.590 30.354 29.700 0.106 0.000 0.888 132 E HN 0.332 nan 8.360 nan 0.000 0.510 133 T N -0.035 114.479 114.554 -0.067 0.000 2.907 133 T HA 0.110 4.460 4.350 0.000 0.000 0.290 133 T C -1.368 173.328 174.700 -0.007 0.000 1.066 133 T CA -0.842 61.205 62.100 -0.088 0.000 1.012 133 T CB 1.532 70.274 68.868 -0.210 0.000 1.184 133 T HN -0.176 nan 8.240 nan 0.000 0.522 134 D N 1.267 121.657 120.400 -0.015 0.000 2.346 134 D HA 0.156 4.796 4.640 0.000 0.000 0.267 134 D C 1.177 177.528 176.300 0.085 0.000 1.320 134 D CA 0.617 54.618 54.000 0.002 0.000 0.951 134 D CB 0.629 41.394 40.800 -0.059 0.000 1.079 134 D HN 0.398 nan 8.370 nan 0.000 0.509 135 T N 2.936 117.576 114.554 0.144 0.000 2.915 135 T HA -0.162 4.188 4.350 0.000 0.000 0.269 135 T C 2.177 176.933 174.700 0.094 0.000 1.071 135 T CA 1.560 63.829 62.100 0.281 0.000 1.132 135 T CB -0.076 69.013 68.868 0.369 0.000 0.878 135 T HN 0.588 nan 8.240 nan 0.000 0.479 136 R N 2.010 122.492 120.500 -0.031 0.000 2.290 136 R HA -0.354 3.986 4.340 0.000 0.000 0.232 136 R C 2.051 178.268 176.300 -0.137 0.000 1.110 136 R CA 2.916 58.945 56.100 -0.118 0.000 0.871 136 R CB -1.923 28.294 30.300 -0.139 0.000 0.964 136 R HN 0.551 nan 8.270 nan 0.000 0.410 137 N N -0.703 117.886 118.700 -0.184 0.000 2.120 137 N HA 0.002 4.742 4.740 0.000 0.000 0.188 137 N C 1.752 177.252 175.510 -0.016 0.000 1.024 137 N CA 1.834 54.779 53.050 -0.174 0.000 0.852 137 N CB -0.260 37.944 38.487 -0.471 0.000 1.003 137 N HN 0.613 nan 8.380 nan 0.000 0.424 138 F N 0.914 120.966 119.950 0.170 0.000 2.046 138 F HA -0.199 4.328 4.527 0.000 0.000 0.297 138 F C 2.780 178.453 175.800 -0.211 0.000 1.123 138 F CA 1.554 59.627 58.000 0.121 0.000 1.199 138 F CB -0.705 38.478 39.000 0.306 0.000 0.972 138 F HN 0.098 nan 8.300 nan 0.000 0.474 139 K N 0.606 120.681 120.400 -0.541 0.000 2.077 139 K HA -0.282 4.038 4.320 0.000 0.000 0.213 139 K C 1.810 178.192 176.600 -0.364 0.000 1.051 139 K CA 2.106 57.719 56.287 -1.123 0.000 0.929 139 K CB -2.116 29.641 32.500 -1.238 0.000 0.715 139 K HN 0.459 nan 8.250 nan 0.000 0.451 140 F N 1.314 121.076 119.950 -0.313 0.000 2.026 140 F HA -0.264 4.263 4.527 0.000 0.000 0.296 140 F C 2.717 178.420 175.800 -0.162 0.000 1.133 140 F CA 2.171 60.048 58.000 -0.204 0.000 1.188 140 F CB 0.042 38.949 39.000 -0.154 0.000 0.968 140 F HN 0.195 nan 8.300 nan 0.000 0.476 141 R N 0.209 120.590 120.500 -0.198 0.000 2.127 141 R HA -0.251 4.089 4.340 0.000 0.000 0.238 141 R C 2.310 178.481 176.300 -0.215 0.000 1.134 141 R CA 1.702 57.635 56.100 -0.280 0.000 0.975 141 R CB -1.356 28.859 30.300 -0.141 0.000 0.865 141 R HN 0.693 nan 8.270 nan 0.000 0.447 142 W N 2.671 123.738 121.300 -0.387 0.000 2.335 142 W HA -0.262 4.398 4.660 0.000 0.000 0.311 142 W C 1.458 177.803 176.519 -0.290 0.000 1.213 142 W CA 1.479 58.630 57.345 -0.323 0.000 1.274 142 W CB -0.212 29.138 29.460 -0.184 0.000 1.148 142 W HN 0.176 nan 8.180 nan 0.000 0.498 143 Q N 0.451 119.744 119.800 -0.845 0.000 1.975 143 Q HA -0.287 4.053 4.340 0.000 0.000 0.205 143 Q C 2.478 178.141 176.000 -0.562 0.000 0.990 143 Q CA 1.966 57.183 55.803 -0.976 0.000 0.845 143 Q CB -0.903 27.494 28.738 -0.567 0.000 0.913 143 Q HN 0.238 nan 8.270 nan 0.000 0.420 144 L N 1.032 121.961 121.223 -0.491 0.000 2.064 144 L HA -0.285 4.055 4.340 0.000 0.000 0.216 144 L C 2.229 178.949 176.870 -0.251 0.000 1.077 144 L CA 2.136 56.739 54.840 -0.395 0.000 0.766 144 L CB -0.694 41.011 42.059 -0.589 0.000 0.890 144 L HN 0.428 nan 8.230 nan 0.000 0.435 145 E N -1.040 119.035 120.200 -0.210 0.000 2.230 145 E HA -0.145 4.205 4.350 0.000 0.000 0.192 145 E C 2.160 178.656 176.600 -0.174 0.000 0.987 145 E CA 0.892 57.221 56.400 -0.119 0.000 0.841 145 E CB 0.137 29.870 29.700 0.056 0.000 0.783 145 E HN 0.563 nan 8.360 nan 0.000 0.481 146 S N 0.200 115.676 115.700 -0.374 0.000 2.447 146 S HA -0.094 4.376 4.470 0.000 0.000 0.233 146 S C 1.906 176.410 174.600 -0.159 0.000 1.006 146 S CA 0.583 58.533 58.200 -0.416 0.000 0.957 146 S CB -0.309 62.291 63.200 -1.000 0.000 0.773 146 S HN 0.306 nan 8.310 nan 0.000 0.507 147 L N 0.882 122.039 121.223 -0.109 0.000 2.095 147 L HA 0.074 4.414 4.340 0.000 0.000 0.204 147 L C 3.328 180.171 176.870 -0.045 0.000 1.080 147 L CA 1.292 56.121 54.840 -0.019 0.000 0.759 147 L CB -0.944 41.112 42.059 -0.005 0.000 0.914 147 L HN 0.501 nan 8.230 nan 0.000 0.439 148 K N 0.361 120.716 120.400 -0.075 0.000 2.281 148 K HA -0.116 4.204 4.320 0.000 0.000 0.203 148 K C 1.301 177.866 176.600 -0.058 0.000 1.046 148 K CA 1.552 57.797 56.287 -0.071 0.000 0.938 148 K CB -0.872 31.573 32.500 -0.093 0.000 0.737 148 K HN 0.565 nan 8.250 nan 0.000 0.458 149 S N -2.006 113.663 115.700 -0.051 0.000 2.062 149 S HA 0.522 4.993 4.470 0.000 0.000 0.163 149 S C 0.562 175.157 174.600 -0.008 0.000 1.612 149 S CA 0.223 58.405 58.200 -0.031 0.000 1.251 149 S CB 0.939 64.120 63.200 -0.031 0.000 1.174 149 S HN 0.682 nan 8.310 nan 0.000 0.428 150 Q N -0.169 119.628 119.800 -0.005 0.000 2.113 150 Q HA 0.669 5.009 4.340 0.000 0.000 0.225 150 Q C 0.525 176.528 176.000 0.005 0.000 0.786 150 Q CA 1.323 57.133 55.803 0.012 0.000 0.989 150 Q CB -0.884 27.867 28.738 0.022 0.000 1.174 150 Q HN 1.803 nan 8.270 nan 0.000 0.470 163 N N 0.289 119.031 118.700 0.070 0.000 3.112 163 N HA 0.403 5.143 4.740 0.000 0.000 0.270 163 N C 0.544 176.339 175.510 0.477 0.000 1.385 163 N CA -0.198 52.978 53.050 0.210 0.000 0.986 163 N CB -0.680 37.915 38.487 0.181 0.000 1.261 163 N HN 0.540 nan 8.380 nan 0.000 0.495 164 W N 0.276 121.629 121.300 0.088 0.000 2.161 164 W HA -0.136 4.524 4.660 0.000 0.000 0.306 164 W C 1.340 177.978 176.519 0.199 0.000 1.069 164 W CA 0.565 57.984 57.345 0.123 0.000 1.145 164 W CB 0.006 29.501 29.460 0.059 0.000 1.197 164 W HN 0.416 nan 8.180 nan 0.000 0.463 165 N N 1.011 119.954 118.700 0.406 0.000 2.314 165 N HA -0.192 4.548 4.740 0.000 0.000 0.191 165 N C 0.783 176.473 175.510 0.300 0.000 1.007 165 N CA 1.893 55.118 53.050 0.293 0.000 0.883 165 N CB -0.786 37.825 38.487 0.206 0.000 0.969 165 N HN 0.304 nan 8.380 nan 0.000 0.441 166 D N 0.380 120.948 120.400 0.280 0.000 2.084 166 D HA -0.119 4.521 4.640 0.000 0.000 0.196 166 D C 1.983 178.418 176.300 0.226 0.000 0.985 166 D CA 1.675 55.808 54.000 0.222 0.000 0.826 166 D CB -0.631 40.286 40.800 0.194 0.000 0.978 166 D HN 0.555 nan 8.370 nan 0.000 0.456 167 E N 1.449 121.820 120.200 0.286 0.000 2.150 167 E HA -0.146 4.204 4.350 0.000 0.000 0.193 167 E C 1.728 178.453 176.600 0.208 0.000 0.985 167 E CA 0.864 57.421 56.400 0.263 0.000 0.814 167 E CB -1.535 28.380 29.700 0.358 0.000 0.752 167 E HN 0.530 nan 8.360 nan 0.000 0.466 168 W N 1.179 122.529 121.300 0.083 0.000 2.436 168 W HA -0.094 4.566 4.660 0.000 0.000 0.284 168 W C 0.861 177.339 176.519 -0.068 0.000 1.225 168 W CA 1.444 58.747 57.345 -0.070 0.000 1.271 168 W CB 0.026 29.487 29.460 0.001 0.000 1.114 168 W HN 0.263 nan 8.180 nan 0.000 0.559 169 D N 0.594 121.076 120.400 0.138 0.000 2.144 169 D HA -0.232 4.408 4.640 0.000 0.000 0.199 169 D C 1.699 177.950 176.300 -0.082 0.000 0.984 169 D CA 1.640 55.654 54.000 0.024 0.000 0.834 169 D CB -0.656 40.209 40.800 0.109 0.000 0.955 169 D HN 0.243 nan 8.370 nan 0.000 0.465 170 N N 0.513 119.183 118.700 -0.049 0.000 2.104 170 N HA -0.130 4.610 4.740 0.000 0.000 0.190 170 N C 1.938 177.363 175.510 -0.142 0.000 1.024 170 N CA 0.947 53.964 53.050 -0.055 0.000 0.853 170 N CB -0.340 38.145 38.487 -0.004 0.000 1.008 170 N HN 0.139 nan 8.380 nan 0.000 0.424 171 L N 0.526 121.564 121.223 -0.309 0.000 1.994 171 L HA -0.151 4.189 4.340 0.000 0.000 0.208 171 L C 2.340 179.033 176.870 -0.296 0.000 1.071 171 L CA 1.506 56.112 54.840 -0.389 0.000 0.745 171 L CB -0.827 40.730 42.059 -0.837 0.000 0.892 171 L HN 0.298 nan 8.230 nan 0.000 0.431 172 I N -0.899 119.361 120.570 -0.517 0.000 2.248 172 I HA -0.302 3.868 4.170 0.000 0.000 0.248 172 I C 2.964 179.031 176.117 -0.082 0.000 1.107 172 I CA 1.903 62.981 61.300 -0.370 0.000 1.373 172 I CB -1.160 36.591 38.000 -0.416 0.000 1.055 172 I HN 0.160 nan 8.210 nan 0.000 0.418 173 K N 1.614 121.992 120.400 -0.036 0.000 2.057 173 K HA -0.022 4.298 4.320 0.000 0.000 0.207 173 K C 1.926 178.578 176.600 0.086 0.000 1.049 173 K CA 2.035 58.379 56.287 0.095 0.000 0.931 173 K CB -1.103 31.420 32.500 0.038 0.000 0.714 173 K HN 0.453 nan 8.250 nan 0.000 0.440 174 M N 0.150 119.753 119.600 0.006 0.000 2.213 174 M HA -0.041 4.439 4.480 0.000 0.000 0.263 174 M C 2.642 178.877 176.300 -0.109 0.000 1.062 174 M CA 1.354 56.631 55.300 -0.039 0.000 1.105 174 M CB -0.263 32.313 32.600 -0.040 0.000 1.385 174 M HN 0.457 nan 8.290 nan 0.000 0.417 175 A N -0.242 122.524 122.820 -0.091 0.000 2.225 175 A HA -0.041 4.279 4.320 0.000 0.000 0.215 175 A C 1.352 178.998 177.584 0.103 0.000 1.164 175 A CA 0.616 52.594 52.037 -0.098 0.000 0.710 175 A CB -0.512 18.475 19.000 -0.022 0.000 0.780 175 A HN 0.426 nan 8.150 nan 0.000 0.473 176 S N -0.964 114.773 115.700 0.061 0.000 2.573 176 S HA 0.141 4.611 4.470 0.000 0.000 0.277 176 S C 1.501 175.874 174.600 -0.378 0.000 1.346 176 S CA 0.542 58.411 58.200 -0.551 0.000 1.034 176 S CB 0.797 63.695 63.200 -0.504 0.000 0.879 176 S HN 0.555 nan 8.310 nan 0.000 0.528 177 T N 1.729 116.000 114.554 -0.473 0.000 3.035 177 T HA -0.021 4.329 4.350 0.000 0.000 0.268 177 T C 0.452 175.128 174.700 -0.040 0.000 1.109 177 T CA 1.128 63.078 62.100 -0.251 0.000 1.119 177 T CB -0.779 67.949 68.868 -0.233 0.000 0.900 177 T HN 0.853 nan 8.240 nan 0.000 0.503 178 D N 0.970 121.301 120.400 -0.115 0.000 2.377 178 D HA 0.252 4.892 4.640 0.000 0.000 0.245 178 D C 0.320 176.628 176.300 0.014 0.000 1.196 178 D CA -0.383 53.595 54.000 -0.036 0.000 0.962 178 D CB 0.140 40.892 40.800 -0.080 0.000 1.127 178 D HN 0.096 nan 8.370 nan 0.000 0.471 179 T N -0.971 113.580 114.554 -0.005 0.000 2.898 179 T HA 0.405 4.755 4.350 0.000 0.000 0.301 179 T C -2.287 172.406 174.700 -0.012 0.000 1.049 179 T CA -1.312 60.777 62.100 -0.019 0.000 1.095 179 T CB 0.214 69.053 68.868 -0.049 0.000 0.976 179 T HN 0.294 nan 8.240 nan 0.000 0.539 180 P HA 0.318 nan 4.420 nan 0.000 0.284 180 P C 0.300 177.595 177.300 -0.008 0.000 1.253 180 P CA -0.421 62.677 63.100 -0.003 0.000 0.800 180 P CB 0.610 32.312 31.700 0.004 0.000 0.961 181 M N 0.542 120.141 119.600 -0.002 0.000 2.704 181 M HA 0.442 4.923 4.480 0.000 0.000 0.215 181 M C 0.792 177.092 176.300 -0.000 0.000 1.156 181 M CA 0.468 55.767 55.300 -0.001 0.000 1.002 181 M CB -1.607 30.995 32.600 0.004 0.000 1.781 181 M HN 0.533 nan 8.290 nan 0.000 0.486 188 Y N 0.203 120.498 120.300 -0.009 0.000 2.634 188 Y HA 0.642 5.192 4.550 0.000 0.000 0.340 188 Y C -0.239 175.640 175.900 -0.034 0.000 1.058 188 Y CA -1.363 56.718 58.100 -0.033 0.000 1.081 188 Y CB 1.896 40.330 38.460 -0.042 0.000 1.295 188 Y HN 0.283 nan 8.280 nan 0.000 0.487 189 N N 0.876 119.660 118.700 0.139 0.000 2.497 189 N HA 0.088 4.828 4.740 0.000 0.000 0.268 189 N C -1.016 174.509 175.510 0.024 0.000 1.171 189 N CA 0.129 53.205 53.050 0.044 0.000 0.948 189 N CB 1.039 39.520 38.487 -0.010 0.000 1.069 189 N HN 0.494 nan 8.380 nan 0.000 0.460 190 S N 2.575 118.305 115.700 0.050 0.000 2.533 190 S HA 0.160 4.630 4.470 0.000 0.000 0.282 190 S C 0.859 175.484 174.600 0.041 0.000 1.304 190 S CA -0.395 57.855 58.200 0.083 0.000 1.063 190 S CB 0.581 63.857 63.200 0.127 0.000 0.881 190 S HN 0.303 nan 8.310 nan 0.000 0.493 191 L N 2.266 123.510 121.223 0.036 0.000 2.469 191 L HA 0.567 4.907 4.340 0.000 0.000 0.253 191 L C 0.624 177.621 176.870 0.211 0.000 1.143 191 L CA -0.440 54.392 54.840 -0.012 0.000 0.804 191 L CB 0.652 42.613 42.059 -0.163 0.000 1.214 191 L HN 0.674 nan 8.230 nan 0.000 0.476 192 E N -0.822 119.614 120.200 0.394 0.000 2.433 192 E HA 0.149 4.499 4.350 0.000 0.000 0.273 192 E C 0.265 176.967 176.600 0.170 0.000 0.950 192 E CA -0.499 56.038 56.400 0.229 0.000 0.796 192 E CB 1.505 31.285 29.700 0.133 0.000 1.330 192 E HN 0.670 nan 8.360 nan 0.000 0.455 193 E N 0.924 121.227 120.200 0.172 0.000 2.113 193 E HA -0.313 4.037 4.350 0.000 0.000 0.210 193 E C 1.809 178.680 176.600 0.452 0.000 1.040 193 E CA 2.154 58.721 56.400 0.279 0.000 0.847 193 E CB -0.713 29.154 29.700 0.278 0.000 0.755 193 E HN 0.502 nan 8.360 nan 0.000 0.459 194 I N 1.539 122.303 120.570 0.324 0.000 2.194 194 I HA -0.259 3.911 4.170 0.000 0.000 0.246 194 I C 2.364 178.425 176.117 -0.094 0.000 1.093 194 I CA 1.984 63.305 61.300 0.035 0.000 1.355 194 I CB -1.221 36.462 38.000 -0.528 0.000 1.046 194 I HN 0.122 nan 8.210 nan 0.000 0.413 195 H N 0.500 119.522 119.070 -0.079 0.000 2.352 195 H HA -0.093 4.463 4.556 0.000 0.000 0.299 195 H C 2.331 177.573 175.328 -0.143 0.000 1.097 195 H CA 1.691 57.636 56.048 -0.170 0.000 1.311 195 H CB -0.317 29.332 29.762 -0.188 0.000 1.377 195 H HN 0.264 nan 8.280 nan 0.000 0.504 196 I N -0.076 120.484 120.570 -0.017 0.000 2.118 196 I HA -0.315 3.855 4.170 0.000 0.000 0.241 196 I C 2.152 178.255 176.117 -0.024 0.000 1.070 196 I CA 1.561 62.729 61.300 -0.219 0.000 1.327 196 I CB -0.445 37.163 38.000 -0.653 0.000 1.034 196 I HN 0.207 nan 8.210 nan 0.000 0.405 197 F N 1.446 121.525 119.950 0.215 0.000 2.161 197 F HA -0.198 4.329 4.527 0.000 0.000 0.300 197 F C 2.312 178.140 175.800 0.047 0.000 1.089 197 F CA 1.507 59.718 58.000 0.351 0.000 1.282 197 F CB -0.199 39.180 39.000 0.633 0.000 1.010 197 F HN -0.234 nan 8.300 nan 0.000 0.485 198 V N 0.454 120.302 119.914 -0.110 0.000 2.323 198 V HA -0.254 3.866 4.120 0.000 0.000 0.244 198 V C 2.452 178.428 176.094 -0.197 0.000 1.041 198 V CA 1.498 63.548 62.300 -0.415 0.000 1.025 198 V CB -0.741 30.702 31.823 -0.634 0.000 0.656 198 V HN 0.403 nan 8.190 nan 0.000 0.451 199 L N 1.234 122.373 121.223 -0.140 0.000 2.013 199 L HA -0.252 4.088 4.340 0.000 0.000 0.212 199 L C 2.728 179.547 176.870 -0.085 0.000 1.073 199 L CA 3.099 57.880 54.840 -0.099 0.000 0.753 199 L CB -1.146 40.820 42.059 -0.155 0.000 0.890 199 L HN 0.706 nan 8.230 nan 0.000 0.432 200 C N -0.144 119.074 119.300 -0.137 0.000 2.432 200 C HA -0.075 4.385 4.460 0.000 0.000 0.280 200 C C 2.379 177.319 174.990 -0.083 0.000 1.353 200 C CA 0.731 59.670 59.018 -0.132 0.000 1.766 200 C CB -1.329 26.324 27.740 -0.145 0.000 1.924 200 C HN 0.573 nan 8.230 nan 0.000 0.509 201 N N 1.102 119.758 118.700 -0.073 0.000 2.409 201 N HA 0.119 4.859 4.740 0.000 0.000 0.179 201 N C 1.686 177.411 175.510 0.359 0.000 1.032 201 N CA 1.266 54.402 53.050 0.144 0.000 0.898 201 N CB -0.190 38.323 38.487 0.044 0.000 0.971 201 N HN 0.645 nan 8.380 nan 0.000 0.441 202 I N 0.763 121.459 120.570 0.210 0.000 2.286 202 I HA -0.172 3.998 4.170 0.000 0.000 0.245 202 I C 1.941 178.219 176.117 0.269 0.000 1.104 202 I CA 0.784 62.254 61.300 0.283 0.000 1.397 202 I CB -0.106 38.036 38.000 0.238 0.000 1.072 202 I HN 0.020 nan 8.210 nan 0.000 0.417 203 L N -0.033 121.273 121.223 0.139 0.000 2.217 203 L HA -0.014 4.326 4.340 0.000 0.000 0.211 203 L C 0.909 177.687 176.870 -0.153 0.000 1.107 203 L CA 0.486 55.349 54.840 0.039 0.000 0.783 203 L CB -0.277 41.743 42.059 -0.064 0.000 0.919 203 L HN 0.238 nan 8.230 nan 0.000 0.442 204 R N -0.037 120.345 120.500 -0.198 0.000 3.532 204 R HA -0.167 4.173 4.340 0.000 0.000 0.284 204 R C 0.060 176.303 176.300 -0.095 0.000 1.140 204 R CA 0.432 56.300 56.100 -0.388 0.000 0.768 204 R CB -1.311 28.540 30.300 -0.748 0.000 1.252 204 R HN 0.333 nan 8.270 nan 0.000 0.454 205 R N -0.023 120.452 120.500 -0.042 0.000 2.548 205 R HA 0.394 4.734 4.340 0.000 0.000 0.280 205 R C -2.783 173.499 176.300 -0.030 0.000 1.061 205 R CA -2.064 54.055 56.100 0.032 0.000 0.915 205 R CB 1.759 32.103 30.300 0.074 0.000 1.210 205 R HN -0.252 nan 8.270 nan 0.000 0.442 206 P HA 0.049 nan 4.420 nan 0.000 0.269 206 P C -0.797 176.469 177.300 -0.057 0.000 1.211 206 P CA 0.260 63.352 63.100 -0.014 0.000 0.781 206 P CB 0.467 32.184 31.700 0.028 0.000 0.877 207 I N 2.697 123.243 120.570 -0.040 0.000 2.503 207 I HA 0.315 4.485 4.170 0.000 0.000 0.282 207 I C 0.243 176.354 176.117 -0.009 0.000 1.059 207 I CA -0.785 60.444 61.300 -0.119 0.000 1.081 207 I CB 1.067 38.922 38.000 -0.242 0.000 1.210 207 I HN 0.264 nan 8.210 nan 0.000 0.450 208 I N 5.784 126.353 120.570 -0.002 0.000 2.499 208 I HA 0.675 4.845 4.170 0.000 0.000 0.296 208 I C -1.154 174.997 176.117 0.057 0.000 0.992 208 I CA -0.361 60.990 61.300 0.084 0.000 1.297 208 I CB 1.854 39.906 38.000 0.086 0.000 1.410 208 I HN 0.214 nan 8.210 nan 0.000 0.507 209 V N 7.126 127.114 119.914 0.123 0.000 2.588 209 V HA 0.432 4.552 4.120 0.000 0.000 0.304 209 V C -0.057 176.119 176.094 0.137 0.000 1.042 209 V CA -0.613 61.760 62.300 0.121 0.000 0.877 209 V CB 1.796 33.698 31.823 0.132 0.000 0.996 209 V HN 0.516 nan 8.190 nan 0.000 0.425 210 I N 4.608 125.254 120.570 0.126 0.000 2.312 210 I HA 0.608 4.778 4.170 0.000 0.000 0.290 210 I C 0.490 176.678 176.117 0.119 0.000 1.008 210 I CA 0.301 61.675 61.300 0.124 0.000 1.226 210 I CB 1.057 39.127 38.000 0.117 0.000 1.371 210 I HN 0.839 nan 8.210 nan 0.000 0.468 211 S N 5.399 121.168 115.700 0.115 0.000 2.998 211 S HA 0.720 5.190 4.470 0.000 0.000 0.323 211 S C -1.266 173.383 174.600 0.082 0.000 1.141 211 S CA -0.775 57.493 58.200 0.114 0.000 0.873 211 S CB 2.433 65.724 63.200 0.151 0.000 1.315 211 S HN 0.437 nan 8.310 nan 0.000 0.637 212 D N 0.415 120.858 120.400 0.071 0.000 2.619 212 D HA 0.819 5.459 4.640 0.000 0.000 0.241 212 D C -0.239 176.078 176.300 0.029 0.000 1.087 212 D CA -0.285 53.740 54.000 0.041 0.000 0.851 212 D CB 1.649 42.461 40.800 0.021 0.000 1.474 212 D HN 0.870 nan 8.370 nan 0.000 0.478 213 K N -1.018 119.394 120.400 0.019 0.000 2.578 213 K HA 0.911 5.231 4.320 0.000 0.000 0.287 213 K C -0.664 175.939 176.600 0.004 0.000 1.010 213 K CA -0.319 55.975 56.287 0.011 0.000 0.889 213 K CB 0.694 33.199 32.500 0.007 0.000 1.514 213 K HN 0.587 nan 8.250 nan 0.000 0.424 229 V N -0.941 118.966 119.914 -0.011 0.000 3.471 229 V HA 0.417 4.537 4.120 0.000 0.000 0.258 229 V C 1.458 177.618 176.094 0.110 0.000 1.192 229 V CA 0.399 62.702 62.300 0.006 0.000 1.116 229 V CB -0.131 31.556 31.823 -0.227 0.000 0.792 229 V HN 0.685 nan 8.190 nan 0.000 0.459 230 G N 0.422 109.280 108.800 0.097 0.000 2.225 230 G HA2 0.461 4.421 3.960 0.000 0.000 0.245 230 G HA3 0.461 4.421 3.960 0.000 0.000 0.245 230 G C 0.255 175.326 174.900 0.284 0.000 1.249 230 G CA 0.870 46.067 45.100 0.162 0.000 0.919 230 G HN 1.193 nan 8.290 nan 0.000 0.486 231 G N 0.822 109.810 108.800 0.313 0.000 2.360 231 G HA2 0.369 4.329 3.960 0.000 0.000 0.276 231 G HA3 0.369 4.329 3.960 0.000 0.000 0.276 231 G C -1.290 173.792 174.900 0.303 0.000 1.256 231 G CA -0.938 44.344 45.100 0.304 0.000 0.890 231 G HN 0.756 nan 8.290 nan 0.000 0.486 232 I N 0.959 121.667 120.570 0.230 0.000 2.389 232 I HA 0.437 4.607 4.170 0.000 0.000 0.288 232 I C -1.249 174.993 176.117 0.209 0.000 0.999 232 I CA -0.657 60.780 61.300 0.229 0.000 1.129 232 I CB 1.618 39.699 38.000 0.135 0.000 1.288 232 I HN 0.325 nan 8.210 nan 0.000 0.444 233 Y N 6.526 126.876 120.300 0.083 0.000 2.352 233 Y HA 0.616 5.166 4.550 0.000 0.000 0.339 233 Y C -0.418 175.500 175.900 0.030 0.000 0.992 233 Y CA -0.987 57.192 58.100 0.132 0.000 1.100 233 Y CB 1.434 39.946 38.460 0.086 0.000 1.192 233 Y HN 0.308 nan 8.280 nan 0.000 0.458 234 L N 5.148 126.461 121.223 0.151 0.000 2.341 234 L HA 0.600 4.940 4.340 0.000 0.000 0.267 234 L C -2.336 174.332 176.870 -0.336 0.000 1.009 234 L CA -2.244 52.523 54.840 -0.122 0.000 0.819 234 L CB 1.493 43.453 42.059 -0.165 0.000 1.323 234 L HN 0.358 nan 8.230 nan 0.000 0.425 235 P HA 0.173 nan 4.420 nan 0.000 0.226 235 P C 0.858 178.046 177.300 -0.186 0.000 1.783 235 P CA 0.022 62.983 63.100 -0.231 0.000 0.980 235 P CB -0.045 31.623 31.700 -0.054 0.000 1.967 236 L N 0.038 121.164 121.223 -0.161 0.000 2.127 236 L HA -0.163 4.177 4.340 0.000 0.000 0.211 236 L C 1.825 178.878 176.870 0.304 0.000 1.089 236 L CA 1.292 56.222 54.840 0.150 0.000 0.757 236 L CB -0.956 41.358 42.059 0.424 0.000 0.899 236 L HN 0.432 nan 8.230 nan 0.000 0.434 237 H N -2.446 116.606 119.070 -0.031 0.000 2.682 237 H HA 0.004 4.560 4.556 0.000 0.000 0.293 237 H C -0.762 174.295 175.328 -0.451 0.000 1.080 237 H CA -0.274 55.623 56.048 -0.252 0.000 1.189 237 H CB -0.237 29.282 29.762 -0.405 0.000 1.311 237 H HN 0.264 nan 8.280 nan 0.000 0.599 238 W N 0.468 121.860 121.300 0.152 0.000 3.274 238 W HA 0.248 4.908 4.660 0.000 0.000 0.327 238 W C -2.613 174.047 176.519 0.235 0.000 1.172 238 W CA -2.542 54.882 57.345 0.132 0.000 1.217 238 W CB 1.080 30.597 29.460 0.094 0.000 1.376 238 W HN -0.107 nan 8.180 nan 0.000 0.507 239 P HA 0.081 nan 4.420 nan 0.000 0.267 239 P C 0.538 178.021 177.300 0.304 0.000 1.209 239 P CA 0.384 63.649 63.100 0.276 0.000 0.763 239 P CB 0.904 32.707 31.700 0.171 0.000 0.816 240 A N 4.106 127.013 122.820 0.144 0.000 1.997 240 A HA -0.295 4.025 4.320 0.000 0.000 0.221 240 A C 1.745 179.361 177.584 0.055 0.000 1.172 240 A CA 1.694 53.767 52.037 0.061 0.000 0.645 240 A CB -1.156 17.529 19.000 -0.525 0.000 0.813 240 A HN 0.669 nan 8.150 nan 0.000 0.454 241 Q N -0.090 119.724 119.800 0.024 0.000 2.515 241 Q HA -0.144 4.196 4.340 0.000 0.000 0.215 241 Q C 0.390 176.424 176.000 0.056 0.000 0.983 241 Q CA 1.260 57.077 55.803 0.023 0.000 0.905 241 Q CB -0.300 28.451 28.738 0.022 0.000 0.961 241 Q HN 1.000 nan 8.270 nan 0.000 0.503 242 E N -0.750 119.508 120.200 0.097 0.000 4.170 242 E HA 0.306 4.656 4.350 0.000 0.000 0.199 242 E C -0.934 175.687 176.600 0.036 0.000 1.080 242 E CA -0.550 55.899 56.400 0.081 0.000 1.446 242 E CB -0.021 29.738 29.700 0.098 0.000 1.170 242 E HN 0.259 nan 8.360 nan 0.000 0.429 243 C N -1.704 117.641 119.300 0.076 0.000 3.236 243 C HA 0.561 5.021 4.460 0.000 0.000 0.312 243 C C -0.367 174.714 174.990 0.151 0.000 1.374 243 C CA -1.303 57.757 59.018 0.069 0.000 1.455 243 C CB 0.100 27.823 27.740 -0.029 0.000 1.834 243 C HN 0.496 nan 8.230 nan 0.000 0.460 244 Y N 0.806 121.162 120.300 0.093 0.000 2.442 244 Y HA 0.298 4.848 4.550 0.000 0.000 0.330 244 Y C 1.509 177.438 175.900 0.049 0.000 1.129 244 Y CA 0.456 58.602 58.100 0.077 0.000 1.365 244 Y CB 0.603 39.109 38.460 0.077 0.000 1.233 244 Y HN 0.662 nan 8.280 nan 0.000 0.529 245 R N 4.236 124.520 120.500 -0.361 0.000 2.466 245 R HA 0.111 4.451 4.340 0.000 0.000 0.279 245 R C -1.356 174.697 176.300 -0.410 0.000 0.976 245 R CA -0.089 55.826 56.100 -0.309 0.000 1.081 245 R CB 0.206 30.286 30.300 -0.366 0.000 1.215 245 R HN 0.510 nan 8.270 nan 0.000 0.546 246 Y N 0.642 120.868 120.300 -0.124 0.000 2.341 246 Y HA 0.331 4.881 4.550 0.000 0.000 0.337 246 Y C -2.030 173.940 175.900 0.116 0.000 1.014 246 Y CA -3.278 54.844 58.100 0.036 0.000 1.111 246 Y CB 0.975 39.505 38.460 0.117 0.000 1.194 246 Y HN -0.066 nan 8.280 nan 0.000 0.462 247 P HA 0.125 nan 4.420 nan 0.000 0.271 247 P C -0.606 176.616 177.300 -0.130 0.000 1.244 247 P CA -0.029 63.087 63.100 0.027 0.000 0.793 247 P CB 0.882 32.589 31.700 0.012 0.000 0.984 248 I N 0.366 120.730 120.570 -0.344 0.000 2.362 248 I HA 0.228 4.398 4.170 0.000 0.000 0.289 248 I C -0.463 175.238 176.117 -0.694 0.000 0.994 248 I CA -0.838 59.930 61.300 -0.886 0.000 1.158 248 I CB 1.502 39.099 38.000 -0.671 0.000 1.315 248 I HN -0.075 nan 8.210 nan 0.000 0.451 249 V N 7.573 126.993 119.914 -0.823 0.000 2.394 249 V HA 0.482 4.602 4.120 0.000 0.000 0.282 249 V C 0.066 176.134 176.094 -0.043 0.000 1.031 249 V CA -0.470 61.718 62.300 -0.188 0.000 0.881 249 V CB 1.524 33.385 31.823 0.062 0.000 0.982 249 V HN 0.485 nan 8.190 nan 0.000 0.451 250 L N 3.542 124.766 121.223 0.002 0.000 2.341 250 L HA 0.869 5.209 4.340 0.000 0.000 0.267 250 L C 0.447 177.394 176.870 0.128 0.000 1.009 250 L CA -0.614 54.279 54.840 0.089 0.000 0.819 250 L CB 2.306 44.433 42.059 0.115 0.000 1.323 250 L HN 0.736 nan 8.230 nan 0.000 0.425 251 G N 0.074 108.950 108.800 0.126 0.000 2.448 251 G HA2 0.547 4.507 3.960 0.000 0.000 0.324 251 G HA3 0.547 4.507 3.960 0.000 0.000 0.324 251 G C -2.244 172.685 174.900 0.047 0.000 1.203 251 G CA -0.257 44.892 45.100 0.083 0.000 0.954 251 G HN 0.461 nan 8.290 nan 0.000 0.480 252 Y N 1.070 121.270 120.300 -0.168 0.000 2.373 252 Y HA 0.560 5.110 4.550 0.000 0.000 0.336 252 Y C -1.254 174.502 175.900 -0.241 0.000 0.979 252 Y CA -0.784 57.090 58.100 -0.378 0.000 1.080 252 Y CB 2.577 40.711 38.460 -0.543 0.000 1.190 252 Y HN 0.653 nan 8.280 nan 0.000 0.446 253 D N 2.240 122.184 120.400 -0.760 0.000 2.803 253 D HA 0.291 4.931 4.640 0.000 0.000 0.218 253 D C -0.893 175.070 176.300 -0.561 0.000 1.245 253 D CA 0.205 53.900 54.000 -0.508 0.000 0.821 253 D CB 1.625 42.299 40.800 -0.210 0.000 1.626 253 D HN 0.633 nan 8.370 nan 0.000 0.487 254 S N 3.585 119.017 115.700 -0.446 0.000 3.477 254 S HA -0.319 4.151 4.470 0.000 0.000 0.371 254 S C 0.337 174.819 174.600 -0.198 0.000 0.965 254 S CA 1.078 59.130 58.200 -0.248 0.000 1.239 254 S CB -2.176 61.000 63.200 -0.040 0.000 0.918 254 S HN 0.848 nan 8.310 nan 0.000 0.498 255 H N -2.571 116.203 119.070 -0.494 0.000 2.820 255 H HA -0.214 4.342 4.556 0.000 0.000 0.295 255 H C 0.119 175.326 175.328 -0.202 0.000 1.187 255 H CA 1.589 57.471 56.048 -0.276 0.000 1.144 255 H CB -1.995 27.774 29.762 0.011 0.000 1.354 255 H HN 1.048 nan 8.280 nan 0.000 0.395 256 H N -0.872 117.856 119.070 -0.570 0.000 2.679 256 H HA 0.521 5.077 4.556 0.000 0.000 0.360 256 H C -1.211 173.938 175.328 -0.299 0.000 1.105 256 H CA -0.794 55.111 56.048 -0.238 0.000 1.196 256 H CB 0.785 30.468 29.762 -0.132 0.000 1.636 256 H HN 0.032 nan 8.280 nan 0.000 0.531 257 F N 3.686 123.384 119.950 -0.418 0.000 2.425 257 F HA 0.619 5.146 4.527 0.000 0.000 0.331 257 F C -0.412 175.114 175.800 -0.457 0.000 1.085 257 F CA -0.481 57.364 58.000 -0.259 0.000 1.028 257 F CB 1.698 40.672 39.000 -0.042 0.000 1.177 257 F HN 0.311 nan 8.300 nan 0.000 0.487 258 V N 3.177 123.088 119.914 -0.005 0.000 3.012 258 V HA 0.414 4.534 4.120 0.000 0.000 0.307 258 V C -2.525 173.601 176.094 0.054 0.000 1.166 258 V CA -2.107 60.170 62.300 -0.037 0.000 0.974 258 V CB 2.790 34.565 31.823 -0.079 0.000 1.040 258 V HN 0.453 nan 8.190 nan 0.000 0.428 259 P HA 0.346 nan 4.420 nan 0.000 0.282 259 P C -0.801 176.546 177.300 0.079 0.000 1.274 259 P CA -0.061 63.108 63.100 0.114 0.000 0.770 259 P CB 0.370 32.109 31.700 0.065 0.000 0.867 260 L N 4.357 125.666 121.223 0.143 0.000 2.328 260 L HA 0.258 4.598 4.340 0.000 0.000 0.280 260 L C 0.149 177.061 176.870 0.069 0.000 1.111 260 L CA -0.730 54.158 54.840 0.081 0.000 0.909 260 L CB 0.254 42.365 42.059 0.087 0.000 1.277 260 L HN 0.110 nan 8.230 nan 0.000 0.433 261 V N 0.442 120.300 119.914 -0.094 0.000 2.743 261 V HA 0.374 4.494 4.120 0.000 0.000 0.301 261 V C 0.639 176.623 176.094 -0.184 0.000 1.057 261 V CA -0.711 61.441 62.300 -0.247 0.000 1.006 261 V CB 1.586 33.185 31.823 -0.374 0.000 1.024 261 V HN 0.682 nan 8.190 nan 0.000 0.473 262 T N 3.066 117.502 114.554 -0.197 0.000 2.845 262 T HA 0.510 4.860 4.350 0.000 0.000 0.288 262 T C -0.482 174.119 174.700 -0.165 0.000 0.980 262 T CA -0.417 61.601 62.100 -0.137 0.000 1.071 262 T CB 0.451 69.266 68.868 -0.089 0.000 0.941 262 T HN 0.519 nan 8.240 nan 0.000 0.487 263 L N 4.062 125.199 121.223 -0.144 0.000 2.367 263 L HA 0.362 4.702 4.340 0.000 0.000 0.275 263 L C 0.722 177.514 176.870 -0.130 0.000 1.129 263 L CA -0.433 54.314 54.840 -0.156 0.000 0.839 263 L CB 0.686 42.666 42.059 -0.131 0.000 1.133 263 L HN 0.670 nan 8.230 nan 0.000 0.453 264 K N 3.922 124.236 120.400 -0.143 0.000 2.307 264 K HA 0.061 4.381 4.320 0.000 0.000 0.240 264 K C -0.008 176.536 176.600 -0.093 0.000 1.214 264 K CA -0.352 55.867 56.287 -0.114 0.000 1.149 264 K CB -0.268 32.158 32.500 -0.123 0.000 1.668 264 K HN 0.549 nan 8.250 nan 0.000 0.314 265 D N -0.433 119.922 120.400 -0.075 0.000 2.430 265 D HA 0.080 4.720 4.640 0.000 0.000 0.285 265 D C -0.460 175.815 176.300 -0.042 0.000 1.210 265 D CA -0.538 53.431 54.000 -0.052 0.000 1.080 265 D CB 0.902 41.677 40.800 -0.043 0.000 1.134 265 D HN 0.128 nan 8.370 nan 0.000 0.562 266 S N -1.290 114.394 115.700 -0.027 0.000 2.686 266 S HA 0.431 4.901 4.470 0.000 0.000 0.223 266 S C 0.055 174.648 174.600 -0.012 0.000 0.885 266 S CA -0.143 58.045 58.200 -0.020 0.000 1.115 266 S CB -0.647 62.544 63.200 -0.014 0.000 1.459 266 S HN 0.697 nan 8.310 nan 0.000 0.444 267 G N 1.958 110.750 108.800 -0.015 0.000 2.509 267 G HA2 0.471 4.431 3.960 0.000 0.000 0.269 267 G HA3 0.471 4.431 3.960 0.000 0.000 0.269 267 G C -1.571 173.323 174.900 -0.010 0.000 1.416 267 G CA -0.816 44.278 45.100 -0.009 0.000 1.052 267 G HN 0.361 nan 8.290 nan 0.000 0.542 268 P HA 0.099 nan 4.420 nan 0.000 0.222 268 P C 0.142 177.434 177.300 -0.012 0.000 1.157 268 P CA 0.106 63.202 63.100 -0.007 0.000 0.816 268 P CB -0.024 31.674 31.700 -0.004 0.000 0.813 269 E N 1.936 122.126 120.200 -0.016 0.000 3.056 269 E HA -0.143 4.207 4.350 0.000 0.000 0.264 269 E C 0.242 176.826 176.600 -0.027 0.000 0.899 269 E CA 0.574 56.959 56.400 -0.025 0.000 0.966 269 E CB -0.107 29.575 29.700 -0.030 0.000 0.913 269 E HN 0.322 nan 8.360 nan 0.000 0.522 270 I N 2.799 123.352 120.570 -0.029 0.000 2.692 270 I HA -0.003 4.167 4.170 0.000 0.000 0.284 270 I C 1.169 177.269 176.117 -0.027 0.000 1.159 270 I CA -0.223 61.063 61.300 -0.023 0.000 1.423 270 I CB 0.043 38.029 38.000 -0.023 0.000 1.380 270 I HN 0.372 nan 8.210 nan 0.000 0.580 271 R N 4.964 125.456 120.500 -0.013 0.000 2.196 271 R HA 0.818 5.158 4.340 0.000 0.000 0.340 271 R C -0.805 175.503 176.300 0.013 0.000 1.043 271 R CA -0.539 55.556 56.100 -0.009 0.000 0.883 271 R CB 0.888 31.182 30.300 -0.009 0.000 1.078 271 R HN 0.771 nan 8.270 nan 0.000 0.462 272 A N 2.418 125.238 122.820 -0.001 0.000 2.569 272 A HA 0.433 4.753 4.320 0.000 0.000 0.292 272 A C -1.186 176.387 177.584 -0.018 0.000 1.032 272 A CA -0.891 51.151 52.037 0.007 0.000 0.669 272 A CB 1.383 20.378 19.000 -0.007 0.000 1.290 272 A HN 0.485 nan 8.150 nan 0.000 0.422 273 V N -0.543 119.373 119.914 0.003 0.000 2.435 273 V HA 0.657 4.777 4.120 0.000 0.000 0.290 273 V C -2.742 173.350 176.094 -0.002 0.000 1.030 273 V CA -2.427 59.868 62.300 -0.009 0.000 0.881 273 V CB 1.157 32.999 31.823 0.033 0.000 0.983 273 V HN 0.657 nan 8.190 nan 0.000 0.445 274 P HA 0.235 nan 4.420 nan 0.000 0.268 274 P C 0.351 177.724 177.300 0.122 0.000 1.204 274 P CA 0.095 63.227 63.100 0.053 0.000 0.768 274 P CB 0.537 32.292 31.700 0.092 0.000 0.842 275 L N 2.744 124.030 121.223 0.106 0.000 2.653 275 L HA 0.144 4.484 4.340 0.000 0.000 0.232 275 L C 0.848 177.789 176.870 0.118 0.000 1.169 275 L CA -0.077 54.822 54.840 0.098 0.000 0.951 275 L CB -0.186 41.909 42.059 0.060 0.000 1.181 275 L HN 0.259 nan 8.230 nan 0.000 0.460 276 V N -4.993 115.035 119.914 0.190 0.000 3.156 276 V HA 0.664 4.784 4.120 0.000 0.000 0.310 276 V C -0.933 175.306 176.094 0.241 0.000 1.234 276 V CA -0.877 61.535 62.300 0.187 0.000 1.065 276 V CB 2.434 34.378 31.823 0.202 0.000 1.088 276 V HN -0.021 nan 8.190 nan 0.000 0.451 277 N N -0.199 118.538 118.700 0.062 0.000 2.761 277 N HA 0.604 5.344 4.740 0.000 0.000 0.283 277 N C -1.045 174.157 175.510 -0.513 0.000 1.377 277 N CA -0.796 52.142 53.050 -0.186 0.000 0.791 277 N CB 2.188 40.594 38.487 -0.134 0.000 1.540 277 N HN 0.722 nan 8.380 nan 0.000 0.539 278 R N -0.032 119.952 120.500 -0.859 0.000 2.553 278 R HA 0.411 4.751 4.340 0.000 0.000 0.263 278 R C -0.882 175.097 176.300 -0.534 0.000 1.066 278 R CA -0.507 55.003 56.100 -0.984 0.000 1.135 278 R CB 0.495 30.068 30.300 -1.212 0.000 1.148 278 R HN 0.454 nan 8.270 nan 0.000 0.558 279 D N -0.199 119.924 120.400 -0.462 0.000 2.381 279 D HA 0.169 4.809 4.640 0.000 0.000 0.245 279 D C -0.178 176.060 176.300 -0.104 0.000 1.297 279 D CA 0.020 53.896 54.000 -0.208 0.000 0.931 279 D CB 0.623 41.325 40.800 -0.162 0.000 1.334 279 D HN 0.719 nan 8.370 nan 0.000 0.535 280 R N 1.419 121.958 120.500 0.065 0.000 3.484 280 R HA -0.034 4.306 4.340 0.000 0.000 0.260 280 R C 1.377 177.788 176.300 0.186 0.000 1.053 280 R CA 2.152 58.354 56.100 0.171 0.000 0.703 280 R CB -2.846 27.491 30.300 0.062 0.000 1.089 280 R HN 1.735 nan 8.270 nan 0.000 0.459 281 G N -5.727 103.145 108.800 0.120 0.000 2.231 281 G HA2 0.364 4.324 3.960 0.000 0.000 0.206 281 G HA3 0.364 4.324 3.960 0.000 0.000 0.206 281 G C 0.420 175.222 174.900 -0.162 0.000 0.996 281 G CA 1.210 46.341 45.100 0.052 0.000 0.645 281 G HN 2.166 nan 8.290 nan 0.000 0.498 282 R N -0.530 119.825 120.500 -0.241 0.000 2.875 282 R HA 0.889 5.229 4.340 0.000 0.000 0.251 282 R C -0.728 175.300 176.300 -0.452 0.000 1.123 282 R CA -0.374 55.600 56.100 -0.210 0.000 1.064 282 R CB 0.401 30.654 30.300 -0.079 0.000 1.205 282 R HN 0.514 nan 8.270 nan 0.000 0.503 283 F N 0.960 120.780 119.950 -0.216 0.000 2.366 283 F HA 0.406 4.933 4.527 0.000 0.000 0.357 283 F C 1.051 176.754 175.800 -0.162 0.000 1.107 283 F CA -0.486 57.370 58.000 -0.241 0.000 1.208 283 F CB 1.363 40.198 39.000 -0.276 0.000 1.464 283 F HN 0.859 nan 8.300 nan 0.000 0.501 284 E N 2.435 122.599 120.200 -0.059 0.000 2.341 284 E HA 0.096 4.446 4.350 0.000 0.000 0.256 284 E C 0.039 176.640 176.600 0.002 0.000 1.125 284 E CA -0.506 55.874 56.400 -0.033 0.000 0.939 284 E CB -0.469 29.195 29.700 -0.060 0.000 0.991 284 E HN 0.550 nan 8.360 nan 0.000 0.458 285 D N 1.703 122.114 120.400 0.018 0.000 2.360 285 D HA 0.189 4.829 4.640 0.000 0.000 0.242 285 D C 0.387 176.700 176.300 0.021 0.000 1.184 285 D CA -0.613 53.407 54.000 0.032 0.000 0.930 285 D CB 0.765 41.580 40.800 0.024 0.000 1.161 285 D HN 0.421 nan 8.370 nan 0.000 0.447 286 L N -0.543 120.704 121.223 0.040 0.000 2.439 286 L HA 0.239 4.579 4.340 0.000 0.000 0.269 286 L C 1.269 178.138 176.870 -0.002 0.000 1.179 286 L CA -0.618 54.246 54.840 0.039 0.000 0.828 286 L CB -0.074 42.032 42.059 0.077 0.000 1.106 286 L HN 0.579 nan 8.230 nan 0.000 0.467 287 K N 3.525 123.907 120.400 -0.030 0.000 2.166 287 K HA 0.393 4.713 4.320 0.000 0.000 0.273 287 K C -0.267 176.238 176.600 -0.158 0.000 1.095 287 K CA -0.371 55.829 56.287 -0.146 0.000 0.985 287 K CB -1.037 31.310 32.500 -0.255 0.000 1.172 287 K HN 0.448 nan 8.250 nan 0.000 0.401 288 V N 1.802 121.648 119.914 -0.113 0.000 2.521 288 V HA 0.214 4.334 4.120 0.000 0.000 0.286 288 V C 0.194 176.148 176.094 -0.233 0.000 1.034 288 V CA -0.890 61.358 62.300 -0.086 0.000 1.045 288 V CB -0.489 31.335 31.823 0.001 0.000 0.974 288 V HN 0.802 nan 8.190 nan 0.000 0.480 289 H N 3.167 121.994 119.070 -0.404 0.000 2.495 289 H HA 0.525 5.081 4.556 0.000 0.000 0.350 289 H C 0.315 175.375 175.328 -0.447 0.000 1.202 289 H CA -0.784 54.871 56.048 -0.655 0.000 1.322 289 H CB 0.409 29.418 29.762 -1.256 0.000 1.544 289 H HN 0.642 nan 8.280 nan 0.000 0.565 290 F N -0.972 118.849 119.950 -0.216 0.000 3.082 290 F HA -0.276 4.252 4.527 0.000 0.000 0.272 290 F C -0.033 175.604 175.800 -0.272 0.000 0.936 290 F CA -0.235 57.536 58.000 -0.382 0.000 0.920 290 F CB -1.398 37.068 39.000 -0.890 0.000 0.901 290 F HN 0.264 nan 8.300 nan 0.000 0.695 291 L N 0.138 121.345 121.223 -0.027 0.000 2.439 291 L HA 0.152 4.492 4.340 0.000 0.000 0.269 291 L C 1.206 178.077 176.870 0.001 0.000 1.179 291 L CA 0.302 55.156 54.840 0.024 0.000 0.828 291 L CB 1.092 43.154 42.059 0.005 0.000 1.106 291 L HN 0.089 nan 8.230 nan 0.000 0.467 292 T N 1.086 115.666 114.554 0.043 0.000 2.860 292 T HA 0.084 4.434 4.350 0.000 0.000 0.299 292 T C 1.216 175.925 174.700 0.014 0.000 1.045 292 T CA 0.392 62.511 62.100 0.032 0.000 1.071 292 T CB 1.128 70.063 68.868 0.111 0.000 0.985 292 T HN 0.806 nan 8.240 nan 0.000 0.537 293 D N 3.053 123.455 120.400 0.003 0.000 2.149 293 D HA -0.076 4.564 4.640 0.000 0.000 0.198 293 D C -0.440 175.866 176.300 0.010 0.000 0.990 293 D CA 1.417 55.414 54.000 -0.004 0.000 0.839 293 D CB -1.846 38.951 40.800 -0.005 0.000 0.948 293 D HN 0.581 nan 8.370 nan 0.000 0.460 294 P HA -0.006 nan 4.420 nan 0.000 0.216 294 P C 1.200 178.518 177.300 0.031 0.000 1.153 294 P CA 1.120 64.236 63.100 0.027 0.000 0.844 294 P CB -0.007 31.713 31.700 0.034 0.000 0.787 295 E N -0.383 119.844 120.200 0.045 0.000 2.077 295 E HA -0.206 4.144 4.350 0.000 0.000 0.193 295 E C 1.893 178.518 176.600 0.041 0.000 0.989 295 E CA 1.121 57.556 56.400 0.058 0.000 0.800 295 E CB -0.644 29.110 29.700 0.090 0.000 0.746 295 E HN 0.238 nan 8.360 nan 0.000 0.452 296 N N 0.083 118.795 118.700 0.021 0.000 2.519 296 N HA -0.166 4.574 4.740 0.000 0.000 0.186 296 N C 1.593 177.103 175.510 0.001 0.000 1.062 296 N CA 1.366 54.417 53.050 0.001 0.000 0.910 296 N CB 0.176 38.649 38.487 -0.023 0.000 0.958 296 N HN 0.271 nan 8.380 nan 0.000 0.445 297 E N 0.067 120.271 120.200 0.007 0.000 2.474 297 E HA 0.105 4.455 4.350 0.000 0.000 0.195 297 E C 0.978 177.583 176.600 0.008 0.000 1.039 297 E CA 0.615 57.018 56.400 0.004 0.000 0.881 297 E CB -0.565 29.136 29.700 0.002 0.000 0.970 297 E HN 0.708 nan 8.360 nan 0.000 0.486 298 M N -1.373 118.237 119.600 0.017 0.000 3.002 298 M HA 0.359 4.839 4.480 0.000 0.000 0.398 298 M C 1.057 177.374 176.300 0.029 0.000 1.366 298 M CA -0.320 54.991 55.300 0.019 0.000 0.824 298 M CB 0.770 33.381 32.600 0.019 0.000 1.414 298 M HN 0.050 nan 8.290 nan 0.000 0.501 299 K N 0.603 121.020 120.400 0.029 0.000 2.002 299 K HA -0.091 4.229 4.320 0.000 0.000 0.209 299 K C 1.590 178.213 176.600 0.039 0.000 1.048 299 K CA 1.756 58.068 56.287 0.043 0.000 0.930 299 K CB -0.554 31.966 32.500 0.032 0.000 0.714 299 K HN 0.527 nan 8.250 nan 0.000 0.438 300 E N 1.292 121.505 120.200 0.021 0.000 2.169 300 E HA -0.292 4.058 4.350 0.000 0.000 0.202 300 E C 2.387 178.995 176.600 0.013 0.000 1.016 300 E CA 2.424 58.833 56.400 0.015 0.000 0.817 300 E CB -0.078 29.624 29.700 0.004 0.000 0.736 300 E HN 0.475 nan 8.360 nan 0.000 0.462 301 K N 0.639 121.046 120.400 0.011 0.000 2.103 301 K HA -0.065 4.255 4.320 0.000 0.000 0.204 301 K C 2.070 178.670 176.600 -0.000 0.000 1.052 301 K CA 1.112 57.398 56.287 -0.000 0.000 0.945 301 K CB -0.684 31.813 32.500 -0.005 0.000 0.722 301 K HN 0.119 nan 8.250 nan 0.000 0.443 302 L N 0.008 121.253 121.223 0.037 0.000 1.988 302 L HA -0.075 4.265 4.340 0.000 0.000 0.207 302 L C 2.757 179.694 176.870 0.112 0.000 1.071 302 L CA 1.139 56.029 54.840 0.083 0.000 0.744 302 L CB -0.507 41.660 42.059 0.181 0.000 0.893 302 L HN 0.283 nan 8.230 nan 0.000 0.433 303 L N -0.125 121.167 121.223 0.115 0.000 2.089 303 L HA -0.297 4.043 4.340 0.000 0.000 0.213 303 L C 2.572 179.472 176.870 0.049 0.000 1.079 303 L CA 1.322 56.220 54.840 0.097 0.000 0.758 303 L CB -0.483 41.616 42.059 0.066 0.000 0.891 303 L HN 0.213 nan 8.230 nan 0.000 0.433 304 K N 0.047 120.456 120.400 0.015 0.000 2.209 304 K HA -0.186 4.134 4.320 0.000 0.000 0.204 304 K C 1.844 178.418 176.600 -0.043 0.000 1.048 304 K CA 1.482 57.759 56.287 -0.017 0.000 0.940 304 K CB 0.081 32.566 32.500 -0.024 0.000 0.729 304 K HN 0.635 nan 8.250 nan 0.000 0.451 305 E N -2.622 117.542 120.200 -0.061 0.000 2.399 305 E HA -0.018 4.333 4.350 0.000 0.000 0.205 305 E C 1.467 177.981 176.600 -0.142 0.000 0.906 305 E CA -0.009 56.313 56.400 -0.129 0.000 0.998 305 E CB -0.327 29.260 29.700 -0.189 0.000 1.002 305 E HN 0.289 nan 8.360 nan 0.000 0.501 306 Y N 1.164 121.461 120.300 -0.005 0.000 2.337 306 Y HA 0.146 4.696 4.550 0.000 0.000 0.293 306 Y C 1.471 177.348 175.900 -0.039 0.000 1.123 306 Y CA 0.084 58.184 58.100 0.001 0.000 1.201 306 Y CB 0.471 38.958 38.460 0.045 0.000 1.011 306 Y HN -0.004 nan 8.280 nan 0.000 0.545 307 L N -0.981 120.303 121.223 0.103 0.000 2.805 307 L HA 0.361 4.701 4.340 0.000 0.000 0.242 307 L C -0.424 176.388 176.870 -0.096 0.000 1.180 307 L CA -0.893 53.945 54.840 -0.003 0.000 1.001 307 L CB 0.869 42.943 42.059 0.024 0.000 1.864 307 L HN -0.056 nan 8.230 nan 0.000 0.551 308 M N 0.700 120.226 119.600 -0.124 0.000 1.956 308 M HA 0.347 4.827 4.480 0.000 0.000 0.256 308 M C -1.659 174.592 176.300 -0.082 0.000 0.869 308 M CA -0.353 54.853 55.300 -0.156 0.000 0.886 308 M CB 1.124 33.542 32.600 -0.304 0.000 1.739 308 M HN 0.066 nan 8.290 nan 0.000 0.381 309 V N 4.901 124.782 119.914 -0.054 0.000 2.607 309 V HA 0.584 4.704 4.120 0.000 0.000 0.289 309 V C 0.010 176.087 176.094 -0.028 0.000 1.053 309 V CA -0.544 61.737 62.300 -0.030 0.000 0.996 309 V CB 1.380 33.191 31.823 -0.020 0.000 0.995 309 V HN 0.765 nan 8.190 nan 0.000 0.476 310 I N -0.014 120.543 120.570 -0.021 0.000 2.686 310 I HA 0.643 4.814 4.170 0.000 0.000 0.295 310 I C -0.565 175.538 176.117 -0.023 0.000 1.114 310 I CA -0.824 60.464 61.300 -0.020 0.000 1.038 310 I CB 2.319 40.310 38.000 -0.015 0.000 1.238 310 I HN 0.470 nan 8.210 nan 0.000 0.420 311 E N 5.372 125.557 120.200 -0.024 0.000 2.194 311 E HA 0.517 4.867 4.350 0.000 0.000 0.284 311 E C -0.976 175.606 176.600 -0.030 0.000 1.035 311 E CA -0.424 55.958 56.400 -0.030 0.000 0.836 311 E CB 2.010 31.695 29.700 -0.026 0.000 1.070 311 E HN 0.470 nan 8.360 nan 0.000 0.401 312 I N 5.496 126.042 120.570 -0.040 0.000 2.433 312 I HA 0.277 4.447 4.170 0.000 0.000 0.292 312 I C -2.343 173.751 176.117 -0.039 0.000 1.001 312 I CA -2.628 58.649 61.300 -0.038 0.000 1.119 312 I CB 1.973 39.946 38.000 -0.046 0.000 1.289 312 I HN 0.209 nan 8.210 nan 0.000 0.438 313 P HA 0.269 nan 4.420 nan 0.000 0.280 313 P C -1.122 176.183 177.300 0.009 0.000 1.244 313 P CA -0.216 62.881 63.100 -0.005 0.000 0.784 313 P CB 1.086 32.787 31.700 0.003 0.000 0.913 314 V N 1.312 121.244 119.914 0.029 0.000 2.808 314 V HA 0.552 4.672 4.120 0.000 0.000 0.308 314 V C 0.254 176.427 176.094 0.132 0.000 1.099 314 V CA -0.861 61.490 62.300 0.084 0.000 0.920 314 V CB 1.342 33.227 31.823 0.104 0.000 1.014 314 V HN 0.535 nan 8.190 nan 0.000 0.425 315 Q N 1.662 121.554 119.800 0.154 0.000 2.289 315 Q HA 0.630 4.970 4.340 0.000 0.000 0.273 315 Q C 0.422 176.528 176.000 0.177 0.000 1.029 315 Q CA 0.457 56.360 55.803 0.166 0.000 0.896 315 Q CB 0.890 29.733 28.738 0.174 0.000 1.182 315 Q HN 1.379 nan 8.270 nan 0.000 0.385 316 G N -0.340 108.563 108.800 0.172 0.000 2.667 316 G HA2 0.581 4.541 3.960 0.000 0.000 0.310 316 G HA3 0.581 4.541 3.960 0.000 0.000 0.310 316 G C -0.126 174.859 174.900 0.142 0.000 1.259 316 G CA -0.401 44.750 45.100 0.085 0.000 1.019 316 G HN 0.768 nan 8.290 nan 0.000 0.496 317 W N -0.135 121.223 121.300 0.096 0.000 3.103 317 W HA 0.207 4.867 4.660 0.000 0.000 0.325 317 W C 0.910 177.504 176.519 0.125 0.000 1.170 317 W CA -0.378 57.010 57.345 0.072 0.000 1.712 317 W CB -0.597 28.868 29.460 0.009 0.000 1.068 317 W HN 0.638 nan 8.180 nan 0.000 0.592 318 D N 1.052 121.607 120.400 0.259 0.000 2.228 318 D HA -0.098 4.542 4.640 0.000 0.000 0.259 318 D C -0.530 175.958 176.300 0.313 0.000 1.249 318 D CA 0.451 54.574 54.000 0.206 0.000 0.997 318 D CB -0.160 40.598 40.800 -0.069 0.000 1.151 318 D HN 0.261 nan 8.370 nan 0.000 0.536 319 H N -1.604 117.522 119.070 0.094 0.000 2.556 319 H HA 0.624 5.180 4.556 0.000 0.000 0.240 319 H C 0.331 175.685 175.328 0.044 0.000 1.543 319 H CA -1.117 54.970 56.048 0.066 0.000 1.287 319 H CB 0.603 30.396 29.762 0.052 0.000 1.529 319 H HN 0.490 nan 8.280 nan 0.000 0.553 320 G N 0.373 109.245 108.800 0.120 0.000 2.949 320 G HA2 0.535 4.495 3.960 0.000 0.000 0.285 320 G HA3 0.535 4.495 3.960 0.000 0.000 0.285 320 G C -0.675 174.283 174.900 0.097 0.000 1.395 320 G CA -0.543 44.640 45.100 0.138 0.000 0.901 320 G HN 0.431 nan 8.290 nan 0.000 0.519 324 L N 4.759 126.079 121.223 0.162 0.000 2.280 324 L HA 0.496 4.836 4.340 0.000 0.000 0.287 324 L C 0.173 176.936 176.870 -0.178 0.000 1.023 324 L CA -0.664 54.161 54.840 -0.024 0.000 0.819 324 L CB 0.425 42.491 42.059 0.011 0.000 1.212 324 L HN 0.465 nan 8.230 nan 0.000 0.420 325 I N 0.667 121.111 120.570 -0.211 0.000 2.846 325 I HA 0.563 4.733 4.170 0.000 0.000 0.307 325 I C -0.700 175.357 176.117 -0.100 0.000 1.053 325 I CA -0.987 60.177 61.300 -0.227 0.000 1.050 325 I CB 1.979 39.807 38.000 -0.287 0.000 1.239 325 I HN 0.370 nan 8.210 nan 0.000 0.439 326 N N 2.894 121.553 118.700 -0.067 0.000 2.499 326 N HA 0.697 5.437 4.740 0.000 0.000 0.281 326 N C -0.774 174.733 175.510 -0.005 0.000 1.098 326 N CA -0.144 52.888 53.050 -0.030 0.000 0.979 326 N CB 1.739 40.215 38.487 -0.019 0.000 1.121 326 N HN 0.865 nan 8.380 nan 0.000 0.466 327 A N 0.586 123.401 122.820 -0.007 0.000 2.515 327 A HA 0.831 5.151 4.320 0.000 0.000 0.296 327 A C -1.088 176.499 177.584 0.004 0.000 1.094 327 A CA -0.791 51.248 52.037 0.002 0.000 0.718 327 A CB 1.262 20.252 19.000 -0.017 0.000 1.307 327 A HN 0.597 nan 8.150 nan 0.000 0.408 328 A N 1.586 124.416 122.820 0.017 0.000 2.274 328 A HA 0.581 4.901 4.320 0.000 0.000 0.309 328 A C 0.064 177.672 177.584 0.040 0.000 1.226 328 A CA -0.567 51.481 52.037 0.019 0.000 0.853 328 A CB 0.187 19.204 19.000 0.029 0.000 1.146 328 A HN 0.684 nan 8.150 nan 0.000 0.518 329 K N 2.218 122.642 120.400 0.039 0.000 2.484 329 K HA 0.135 4.455 4.320 0.000 0.000 0.280 329 K C -0.519 176.226 176.600 0.241 0.000 1.013 329 K CA 0.455 56.811 56.287 0.115 0.000 1.029 329 K CB 0.323 32.901 32.500 0.130 0.000 0.902 329 K HN 0.597 nan 8.250 nan 0.000 0.481 330 L N 1.938 123.288 121.223 0.212 0.000 2.399 330 L HA 0.177 4.517 4.340 0.000 0.000 0.265 330 L C 0.491 177.435 176.870 0.122 0.000 1.089 330 L CA -0.799 54.173 54.840 0.220 0.000 0.802 330 L CB 0.927 43.058 42.059 0.120 0.000 1.180 330 L HN 0.569 nan 8.230 nan 0.000 0.454 331 D N 0.989 121.392 120.400 0.004 0.000 2.304 331 D HA 0.106 4.746 4.640 0.000 0.000 0.247 331 D C -0.451 175.731 176.300 -0.197 0.000 1.089 331 D CA -0.261 53.513 54.000 -0.376 0.000 0.910 331 D CB 0.935 41.583 40.800 -0.254 0.000 1.199 331 D HN 0.495 nan 8.370 nan 0.000 0.426 332 E N 1.174 121.234 120.200 -0.233 0.000 2.249 332 E HA 0.548 4.898 4.350 0.000 0.000 0.280 332 E C -0.655 175.878 176.600 -0.112 0.000 1.016 332 E CA -1.179 55.140 56.400 -0.135 0.000 0.830 332 E CB 1.214 30.849 29.700 -0.108 0.000 1.081 332 E HN 0.383 nan 8.360 nan 0.000 0.395 333 A N 3.560 126.320 122.820 -0.100 0.000 2.603 333 A HA -0.097 4.223 4.320 0.000 0.000 0.235 333 A C 0.448 177.998 177.584 -0.057 0.000 1.035 333 A CA 0.833 52.817 52.037 -0.089 0.000 0.755 333 A CB -0.486 18.454 19.000 -0.100 0.000 0.954 333 A HN 0.985 nan 8.150 nan 0.000 0.511 334 N N 1.359 120.039 118.700 -0.033 0.000 2.110 334 N HA 0.111 4.851 4.740 0.000 0.000 0.230 334 N C -0.673 174.828 175.510 -0.015 0.000 1.353 334 N CA -0.558 52.496 53.050 0.007 0.000 0.807 334 N CB 0.044 38.567 38.487 0.060 0.000 1.244 334 N HN 0.505 nan 8.380 nan 0.000 0.504 335 L N 2.471 123.635 121.223 -0.099 0.000 2.534 335 L HA 0.232 4.573 4.340 0.000 0.000 0.271 335 L C -1.799 174.950 176.870 -0.201 0.000 1.178 335 L CA -1.054 53.630 54.840 -0.259 0.000 0.907 335 L CB 0.362 42.310 42.059 -0.184 0.000 1.164 335 L HN 0.017 nan 8.230 nan 0.000 0.482 336 P HA 0.046 nan 4.420 nan 0.000 0.273 336 P C 0.559 177.798 177.300 -0.102 0.000 1.258 336 P CA 0.022 63.041 63.100 -0.136 0.000 0.802 336 P CB 0.524 32.144 31.700 -0.132 0.000 1.040 337 K N 0.496 120.861 120.400 -0.058 0.000 1.984 337 K HA -0.185 4.136 4.320 0.000 0.000 0.209 337 K C 1.809 178.385 176.600 -0.041 0.000 1.046 337 K CA 2.177 58.441 56.287 -0.037 0.000 0.934 337 K CB -1.832 30.656 32.500 -0.019 0.000 0.717 337 K HN 0.697 nan 8.250 nan 0.000 0.438 338 E N -0.510 119.665 120.200 -0.043 0.000 2.108 338 E HA -0.178 4.172 4.350 0.000 0.000 0.203 338 E C 0.580 177.150 176.600 -0.049 0.000 1.022 338 E CA 1.300 57.676 56.400 -0.039 0.000 0.823 338 E CB -0.399 29.279 29.700 -0.036 0.000 0.744 338 E HN 0.521 nan 8.360 nan 0.000 0.456 339 I N 1.327 121.847 120.570 -0.084 0.000 2.428 339 I HA 0.331 4.501 4.170 0.000 0.000 0.279 339 I C -1.417 174.643 176.117 -0.094 0.000 1.040 339 I CA -1.398 59.849 61.300 -0.087 0.000 1.171 339 I CB 0.681 38.607 38.000 -0.124 0.000 1.312 339 I HN -0.142 nan 8.210 nan 0.000 0.470 340 N N 6.363 125.039 118.700 -0.040 0.000 2.747 340 N HA 0.217 4.957 4.740 0.000 0.000 0.262 340 N C 0.048 175.575 175.510 0.029 0.000 1.261 340 N CA -0.284 52.752 53.050 -0.023 0.000 0.809 340 N CB 0.907 39.373 38.487 -0.036 0.000 1.450 340 N HN 0.593 nan 8.380 nan 0.000 0.560 341 L N 1.632 122.889 121.223 0.056 0.000 2.217 341 L HA -0.052 4.288 4.340 0.000 0.000 0.211 341 L C 2.042 178.999 176.870 0.146 0.000 1.107 341 L CA 0.902 55.804 54.840 0.104 0.000 0.783 341 L CB 0.102 42.241 42.059 0.134 0.000 0.919 341 L HN 0.444 nan 8.230 nan 0.000 0.442 342 V N -2.919 117.067 119.914 0.120 0.000 2.244 342 V HA -0.242 3.878 4.120 0.000 0.000 0.244 342 V C 1.975 178.204 176.094 0.226 0.000 1.042 342 V CA 1.713 64.128 62.300 0.192 0.000 1.006 342 V CB -0.919 30.980 31.823 0.126 0.000 0.641 342 V HN 0.277 nan 8.190 nan 0.000 0.446 343 D N 0.760 121.239 120.400 0.131 0.000 2.170 343 D HA -0.209 4.431 4.640 0.000 0.000 0.193 343 D C 1.861 178.260 176.300 0.164 0.000 1.004 343 D CA 2.007 56.083 54.000 0.126 0.000 0.860 343 D CB -0.458 40.380 40.800 0.064 0.000 0.931 343 D HN 0.534 nan 8.370 nan 0.000 0.448 344 D N -0.772 119.710 120.400 0.136 0.000 2.077 344 D HA -0.158 4.482 4.640 0.000 0.000 0.197 344 D C 1.970 178.349 176.300 0.133 0.000 0.983 344 D CA 0.700 54.763 54.000 0.104 0.000 0.841 344 D CB -0.902 39.945 40.800 0.077 0.000 0.992 344 D HN 0.287 nan 8.370 nan 0.000 0.450 345 Y N -0.045 120.298 120.300 0.072 0.000 2.219 345 Y HA -0.331 4.219 4.550 0.000 0.000 0.283 345 Y C 2.199 178.093 175.900 -0.010 0.000 1.191 345 Y CA 1.421 59.562 58.100 0.070 0.000 1.199 345 Y CB -0.204 38.354 38.460 0.162 0.000 0.972 345 Y HN -0.043 nan 8.280 nan 0.000 0.527 346 F N 0.753 120.693 119.950 -0.017 0.000 2.098 346 F HA -0.087 4.440 4.527 0.000 0.000 0.294 346 F C 2.160 177.868 175.800 -0.153 0.000 1.107 346 F CA 1.898 59.697 58.000 -0.334 0.000 1.234 346 F CB -0.630 38.146 39.000 -0.372 0.000 1.002 346 F HN -0.056 nan 8.300 nan 0.000 0.472 347 E N 0.724 120.897 120.200 -0.045 0.000 2.068 347 E HA -0.299 4.051 4.350 0.000 0.000 0.207 347 E C 2.247 178.759 176.600 -0.147 0.000 1.032 347 E CA 2.038 58.375 56.400 -0.105 0.000 0.839 347 E CB -0.877 28.820 29.700 -0.006 0.000 0.758 347 E HN 0.554 nan 8.360 nan 0.000 0.457 348 L N -0.395 120.746 121.223 -0.136 0.000 2.265 348 L HA -0.133 4.207 4.340 0.000 0.000 0.215 348 L C 1.899 178.689 176.870 -0.132 0.000 1.117 348 L CA 0.775 55.527 54.840 -0.146 0.000 0.782 348 L CB 0.043 41.976 42.059 -0.210 0.000 0.914 348 L HN 0.053 nan 8.230 nan 0.000 0.441 349 V N -0.091 119.700 119.914 -0.206 0.000 2.346 349 V HA -0.230 3.890 4.120 0.000 0.000 0.244 349 V C 2.463 178.527 176.094 -0.049 0.000 1.037 349 V CA 1.785 64.024 62.300 -0.102 0.000 1.029 349 V CB -0.275 31.474 31.823 -0.124 0.000 0.663 349 V HN 0.524 nan 8.190 nan 0.000 0.454 350 Q N -0.809 118.832 119.800 -0.265 0.000 2.096 350 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 350 Q C 2.134 178.099 176.000 -0.058 0.000 0.982 350 Q CA 2.266 57.941 55.803 -0.213 0.000 0.850 350 Q CB -0.274 28.256 28.738 -0.347 0.000 0.901 350 Q HN 0.829 nan 8.270 nan 0.000 0.422 351 H N 1.004 120.004 119.070 -0.118 0.000 2.253 351 H HA -0.106 4.450 4.556 0.000 0.000 0.296 351 H C 1.733 177.030 175.328 -0.052 0.000 1.074 351 H CA 1.731 57.731 56.048 -0.080 0.000 1.263 351 H CB 0.141 29.857 29.762 -0.076 0.000 1.363 351 H HN 0.090 nan 8.280 nan 0.000 0.489 352 E N -0.535 119.710 120.200 0.075 0.000 2.396 352 E HA -0.217 4.133 4.350 0.000 0.000 0.200 352 E C 1.507 178.106 176.600 -0.002 0.000 1.023 352 E CA 0.934 57.370 56.400 0.059 0.000 0.857 352 E CB -0.209 29.599 29.700 0.180 0.000 0.775 352 E HN 0.700 nan 8.360 nan 0.000 0.525 353 Y N 0.584 120.726 120.300 -0.264 0.000 2.479 353 Y HA -0.069 4.481 4.550 0.000 0.000 0.283 353 Y C 2.520 178.190 175.900 -0.382 0.000 1.109 353 Y CA 1.415 59.163 58.100 -0.587 0.000 1.239 353 Y CB 0.174 38.181 38.460 -0.755 0.000 1.108 353 Y HN -0.032 nan 8.280 nan 0.000 0.548 354 K N 1.155 121.336 120.400 -0.365 0.000 2.032 354 K HA -0.167 4.153 4.320 0.000 0.000 0.209 354 K C 2.048 178.441 176.600 -0.346 0.000 1.048 354 K CA 2.280 58.338 56.287 -0.381 0.000 0.927 354 K CB -1.688 30.646 32.500 -0.277 0.000 0.712 354 K HN 0.476 nan 8.250 nan 0.000 0.441 355 K N -0.529 119.683 120.400 -0.313 0.000 2.211 355 K HA -0.078 4.242 4.320 0.000 0.000 0.203 355 K C 1.949 178.449 176.600 -0.166 0.000 1.050 355 K CA 1.533 57.680 56.287 -0.233 0.000 0.945 355 K CB -0.944 31.423 32.500 -0.221 0.000 0.732 355 K HN 0.785 nan 8.250 nan 0.000 0.451 356 W N 1.020 122.091 121.300 -0.381 0.000 2.494 356 W HA -0.063 4.597 4.660 -0.000 0.000 0.286 356 W C 2.802 179.067 176.519 -0.424 0.000 1.218 356 W CA 2.269 59.394 57.345 -0.365 0.000 1.313 356 W CB 0.273 29.454 29.460 -0.463 0.000 1.105 356 W HN 0.455 nan 8.180 nan 0.000 0.561 357 Q N 0.388 119.994 119.800 -0.324 0.000 2.049 357 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 357 Q C 1.818 177.617 176.000 -0.335 0.000 0.971 357 Q CA 2.575 58.135 55.803 -0.406 0.000 0.833 357 Q CB -1.641 26.707 28.738 -0.649 0.000 0.896 357 Q HN 0.554 nan 8.270 nan 0.000 0.434 358 E N 0.932 120.955 120.200 -0.296 0.000 2.265 358 E HA -0.078 4.272 4.350 0.000 0.000 0.196 358 E C 0.982 177.441 176.600 -0.235 0.000 0.996 358 E CA 0.939 57.201 56.400 -0.230 0.000 0.832 358 E CB -0.249 29.335 29.700 -0.194 0.000 0.756 358 E HN 0.798 nan 8.360 nan 0.000 0.491 359 N N -0.704 117.819 118.700 -0.295 0.000 2.750 359 N HA 0.107 4.847 4.740 0.000 0.000 0.253 359 N C 0.827 176.045 175.510 -0.487 0.000 1.408 359 N CA 0.561 53.427 53.050 -0.307 0.000 0.780 359 N CB 0.940 39.289 38.487 -0.230 0.000 1.191 359 N HN 0.227 nan 8.380 nan 0.000 0.511 360 S N 0.196 115.573 115.700 -0.538 0.000 2.362 360 S HA 0.016 4.487 4.470 0.000 0.000 0.221 360 S C 1.197 175.510 174.600 -0.477 0.000 1.032 360 S CA 0.804 58.549 58.200 -0.758 0.000 0.973 360 S CB -0.436 62.380 63.200 -0.640 0.000 0.849 360 S HN 0.618 nan 8.310 nan 0.000 0.465 361 E N 0.000 120.020 120.200 -0.300 0.000 2.725 361 E HA 0.000 4.350 4.350 0.000 0.000 0.291 361 E CA 0.000 56.284 56.400 -0.193 0.000 0.976 361 E CB 0.000 29.616 29.700 -0.140 0.000 0.812 361 E HN 0.000 nan 8.360 nan 0.000 0.440