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 3emj_1_G DATA FIRST_RESID 6 DATA SEQUENCE IKAKANNNEI NVIIEIPMNS GPIKYEFDKE SGALFVDRFM QTTMSYPCNY DATA SEQUENCE GFIPDTLSND GDPVDVLVVA HHPVVPGSVI KCRAIGVLMM EDESGLDEKI DATA SEQUENCE IAVPTSKLDI TFDHIKELDD LCEMLKKRIV HFFEHYKDLE KGKWVKVTGW DATA SEQUENCE GDKVKAETLI KEGIDR 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.087 176.117 -0.050 0.000 1.063 6 I CA 0.000 61.263 61.300 -0.061 0.000 1.566 6 I CB 0.000 37.943 38.000 -0.095 0.000 1.214 7 K N 2.806 123.178 120.400 -0.046 0.000 2.126 7 K HA 0.599 4.918 4.320 -0.003 0.000 0.257 7 K C 0.905 177.478 176.600 -0.044 0.000 1.007 7 K CA -0.127 56.138 56.287 -0.036 0.000 0.928 7 K CB 1.654 34.136 32.500 -0.030 0.000 1.013 7 K HN 0.758 nan 8.250 nan 0.000 0.473 8 A N 2.627 125.427 122.820 -0.033 0.000 1.929 8 A HA -0.075 4.243 4.320 -0.003 0.000 0.216 8 A C 0.435 177.995 177.584 -0.039 0.000 1.176 8 A CA 1.260 53.277 52.037 -0.034 0.000 0.628 8 A CB 0.042 19.032 19.000 -0.016 0.000 0.816 8 A HN 0.558 nan 8.150 nan 0.000 0.444 9 K N -0.997 119.384 120.400 -0.032 0.000 2.164 9 K HA 0.595 4.914 4.320 -0.003 0.000 0.258 9 K C 0.349 176.929 176.600 -0.033 0.000 0.951 9 K CA 0.229 56.498 56.287 -0.030 0.000 0.844 9 K CB 1.783 34.270 32.500 -0.022 0.000 1.099 9 K HN 0.134 nan 8.250 nan 0.000 0.435 10 A N 2.659 125.459 122.820 -0.034 0.000 2.140 10 A HA 0.052 4.370 4.320 -0.003 0.000 0.209 10 A C 0.629 178.198 177.584 -0.025 0.000 1.181 10 A CA 1.119 53.136 52.037 -0.033 0.000 0.824 10 A CB -0.317 18.660 19.000 -0.040 0.000 0.879 10 A HN 1.042 nan 8.150 nan 0.000 0.480 11 N N -3.485 115.203 118.700 -0.021 0.000 3.573 11 N HA -0.016 4.722 4.740 -0.003 0.000 0.374 11 N C 0.397 175.899 175.510 -0.014 0.000 1.345 11 N CA 0.018 53.059 53.050 -0.016 0.000 0.788 11 N CB -0.440 38.040 38.487 -0.012 0.000 2.771 11 N HN -0.174 nan 8.380 nan 0.000 0.461 12 N N 0.057 118.751 118.700 -0.010 0.000 2.007 12 N HA -0.147 4.591 4.740 -0.003 0.000 0.197 12 N C -0.180 175.324 175.510 -0.009 0.000 1.050 12 N CA 2.427 55.472 53.050 -0.008 0.000 0.856 12 N CB -0.813 37.671 38.487 -0.005 0.000 1.050 12 N HN 0.677 nan 8.380 nan 0.000 0.423 13 N N -0.314 118.380 118.700 -0.009 0.000 2.610 13 N HA 0.269 5.008 4.740 -0.003 0.000 0.309 13 N C -1.373 174.127 175.510 -0.017 0.000 1.536 13 N CA -0.307 52.736 53.050 -0.011 0.000 0.954 13 N CB 0.499 38.982 38.487 -0.007 0.000 1.310 13 N HN 0.177 nan 8.380 nan 0.000 0.502 14 E N 0.414 120.601 120.200 -0.021 0.000 2.340 14 E HA 0.547 4.895 4.350 -0.003 0.000 0.273 14 E C -0.792 175.786 176.600 -0.036 0.000 0.891 14 E CA -1.052 55.330 56.400 -0.030 0.000 0.757 14 E CB 2.458 32.141 29.700 -0.029 0.000 1.231 14 E HN 0.391 nan 8.360 nan 0.000 0.439 15 I N -1.261 119.281 120.570 -0.048 0.000 2.828 15 I HA 0.577 4.745 4.170 -0.003 0.000 0.302 15 I C -0.857 175.215 176.117 -0.075 0.000 1.101 15 I CA -1.185 60.081 61.300 -0.056 0.000 1.031 15 I CB 1.963 39.932 38.000 -0.053 0.000 1.231 15 I HN 0.179 nan 8.210 nan 0.000 0.427 16 N N 3.271 121.920 118.700 -0.086 0.000 2.426 16 N HA 0.507 5.245 4.740 -0.003 0.000 0.275 16 N C -0.998 174.419 175.510 -0.155 0.000 1.019 16 N CA -0.342 52.640 53.050 -0.114 0.000 0.941 16 N CB 2.322 40.742 38.487 -0.112 0.000 1.123 16 N HN 0.429 nan 8.380 nan 0.000 0.486 17 V N 3.056 122.860 119.914 -0.183 0.000 2.487 17 V HA 0.386 4.505 4.120 -0.003 0.000 0.298 17 V C 0.162 176.064 176.094 -0.320 0.000 1.028 17 V CA -0.959 61.188 62.300 -0.255 0.000 0.860 17 V CB 1.919 33.623 31.823 -0.199 0.000 0.991 17 V HN 0.537 nan 8.190 nan 0.000 0.427 18 I N 5.937 126.183 120.570 -0.539 0.000 2.342 18 I HA 0.408 4.576 4.170 -0.003 0.000 0.291 18 I C -0.375 175.507 176.117 -0.393 0.000 1.010 18 I CA 0.030 61.014 61.300 -0.527 0.000 1.308 18 I CB 0.474 37.998 38.000 -0.794 0.000 1.400 18 I HN 0.380 nan 8.210 nan 0.000 0.488 19 I N 7.959 128.437 120.570 -0.154 0.000 2.371 19 I HA 0.194 4.362 4.170 -0.003 0.000 0.290 19 I C 0.979 177.147 176.117 0.084 0.000 1.028 19 I CA 0.295 61.561 61.300 -0.056 0.000 1.345 19 I CB 0.904 38.879 38.000 -0.042 0.000 1.407 19 I HN 0.753 nan 8.210 nan 0.000 0.501 20 E N 5.500 125.766 120.200 0.110 0.000 2.201 20 E HA 0.254 4.603 4.350 -0.003 0.000 0.193 20 E C -0.148 176.514 176.600 0.102 0.000 0.957 20 E CA 0.637 57.123 56.400 0.144 0.000 0.858 20 E CB 0.613 30.473 29.700 0.268 0.000 0.816 20 E HN 0.482 nan 8.360 nan 0.000 0.475 21 I N 2.438 123.053 120.570 0.074 0.000 2.439 21 I HA 0.303 4.471 4.170 -0.003 0.000 0.285 21 I C -2.641 173.451 176.117 -0.042 0.000 1.021 21 I CA -2.694 58.590 61.300 -0.027 0.000 1.091 21 I CB 1.865 39.610 38.000 -0.424 0.000 1.242 21 I HN -0.242 nan 8.210 nan 0.000 0.439 22 P HA 0.171 nan 4.420 nan 0.000 0.274 22 P C -0.327 176.993 177.300 0.034 0.000 1.231 22 P CA -0.632 62.484 63.100 0.027 0.000 0.790 22 P CB 0.549 32.274 31.700 0.043 0.000 0.951 23 M N 0.298 119.926 119.600 0.047 0.000 2.250 23 M HA 0.087 4.566 4.480 -0.003 0.000 0.337 23 M C -0.066 176.264 176.300 0.050 0.000 1.161 23 M CA 0.661 55.989 55.300 0.047 0.000 1.088 23 M CB -0.723 31.903 32.600 0.042 0.000 1.639 23 M HN 0.412 nan 8.290 nan 0.000 0.447 24 N N 0.545 119.268 118.700 0.038 0.000 2.735 24 N HA -0.181 4.558 4.740 -0.003 0.000 0.248 24 N C -0.096 175.452 175.510 0.064 0.000 1.083 24 N CA 0.628 53.705 53.050 0.045 0.000 0.703 24 N CB -1.070 37.445 38.487 0.046 0.000 1.005 24 N HN 0.927 nan 8.380 nan 0.000 0.550 25 S N -1.314 114.432 115.700 0.076 0.000 2.539 25 S HA 0.531 4.999 4.470 -0.003 0.000 0.221 25 S C 1.061 175.712 174.600 0.085 0.000 0.987 25 S CA 0.397 58.646 58.200 0.080 0.000 0.929 25 S CB 1.251 64.501 63.200 0.083 0.000 0.832 25 S HN 0.928 nan 8.310 nan 0.000 0.492 26 G N 2.533 111.389 108.800 0.094 0.000 2.472 26 G HA2 -0.081 3.878 3.960 -0.003 0.000 0.205 26 G HA3 -0.081 3.878 3.960 -0.003 0.000 0.205 26 G C -2.501 172.460 174.900 0.103 0.000 1.270 26 G CA -0.218 44.937 45.100 0.092 0.000 0.974 26 G HN 0.223 nan 8.290 nan 0.000 0.542 27 P HA 0.279 nan 4.420 nan 0.000 0.239 27 P C 0.735 178.029 177.300 -0.010 0.000 1.188 27 P CA 0.290 63.442 63.100 0.087 0.000 0.794 27 P CB 0.192 31.966 31.700 0.123 0.000 0.937 28 I N 1.314 121.800 120.570 -0.141 0.000 2.452 28 I HA 0.142 4.310 4.170 -0.003 0.000 0.287 28 I C 0.770 176.590 176.117 -0.495 0.000 1.079 28 I CA -0.791 60.225 61.300 -0.472 0.000 1.387 28 I CB -0.310 37.265 38.000 -0.707 0.000 1.404 28 I HN -0.078 nan 8.210 nan 0.000 0.522 29 K N 7.173 127.304 120.400 -0.447 0.000 2.334 29 K HA 0.345 4.663 4.320 -0.003 0.000 0.265 29 K C -1.317 175.076 176.600 -0.345 0.000 1.039 29 K CA -0.431 55.700 56.287 -0.260 0.000 0.920 29 K CB 0.558 33.055 32.500 -0.006 0.000 1.160 29 K HN 0.272 nan 8.250 nan 0.000 0.451 30 Y N 1.839 122.089 120.300 -0.083 0.000 2.320 30 Y HA 0.304 4.852 4.550 -0.003 0.000 0.324 30 Y C 0.073 175.961 175.900 -0.020 0.000 1.190 30 Y CA -0.540 57.504 58.100 -0.093 0.000 1.215 30 Y CB 1.461 39.821 38.460 -0.167 0.000 1.221 30 Y HN 0.553 nan 8.280 nan 0.000 0.486 31 E N 2.050 122.342 120.200 0.152 0.000 2.278 31 E HA 0.349 4.697 4.350 -0.003 0.000 0.272 31 E C -1.703 174.963 176.600 0.109 0.000 0.890 31 E CA -0.712 55.775 56.400 0.143 0.000 0.770 31 E CB 0.963 30.735 29.700 0.120 0.000 1.212 31 E HN 0.447 nan 8.360 nan 0.000 0.415 32 F N 2.487 122.555 119.950 0.196 0.000 2.572 32 F HA 0.033 4.558 4.527 -0.003 0.000 0.370 32 F C 1.074 176.916 175.800 0.071 0.000 1.103 32 F CA 0.351 58.457 58.000 0.177 0.000 1.286 32 F CB 0.512 39.660 39.000 0.245 0.000 1.105 32 F HN 0.363 nan 8.300 nan 0.000 0.583 33 D N 4.789 125.387 120.400 0.331 0.000 2.365 33 D HA 0.024 4.662 4.640 -0.003 0.000 0.237 33 D C 0.775 177.152 176.300 0.129 0.000 1.190 33 D CA -0.197 53.878 54.000 0.126 0.000 0.867 33 D CB 0.804 41.647 40.800 0.072 0.000 1.050 33 D HN 0.406 nan 8.370 nan 0.000 0.491 34 K N 3.415 123.831 120.400 0.025 0.000 2.032 34 K HA -0.192 4.126 4.320 -0.003 0.000 0.209 34 K C 1.579 178.192 176.600 0.022 0.000 1.048 34 K CA 0.744 57.033 56.287 0.002 0.000 0.927 34 K CB -0.163 32.297 32.500 -0.066 0.000 0.712 34 K HN 0.569 nan 8.250 nan 0.000 0.441 35 E N 1.110 121.314 120.200 0.006 0.000 2.055 35 E HA -0.222 4.126 4.350 -0.003 0.000 0.209 35 E C 2.016 178.646 176.600 0.050 0.000 1.036 35 E CA 2.596 59.005 56.400 0.014 0.000 0.849 35 E CB 0.020 29.716 29.700 -0.006 0.000 0.767 35 E HN 0.424 nan 8.360 nan 0.000 0.461 36 S N -1.778 113.978 115.700 0.092 0.000 2.486 36 S HA 0.150 4.618 4.470 -0.003 0.000 0.220 36 S C 1.609 176.294 174.600 0.143 0.000 1.011 36 S CA 0.925 59.203 58.200 0.131 0.000 0.921 36 S CB 0.644 63.971 63.200 0.212 0.000 0.785 36 S HN 0.509 nan 8.310 nan 0.000 0.517 37 G N 1.302 110.203 108.800 0.167 0.000 2.168 37 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.263 37 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.263 37 G C 0.239 175.351 174.900 0.353 0.000 0.977 37 G CA 0.114 45.330 45.100 0.193 0.000 0.659 37 G HN 1.295 nan 8.290 nan 0.000 0.533 38 A N -0.412 122.629 122.820 0.369 0.000 2.388 38 A HA 0.703 5.021 4.320 -0.003 0.000 0.257 38 A C 0.306 178.127 177.584 0.395 0.000 1.095 38 A CA -0.192 52.053 52.037 0.347 0.000 0.791 38 A CB 0.843 20.022 19.000 0.299 0.000 1.029 38 A HN 1.296 nan 8.150 nan 0.000 0.489 39 L N 3.158 124.413 121.223 0.052 0.000 2.295 39 L HA 0.486 4.825 4.340 -0.003 0.000 0.288 39 L C -1.116 175.706 176.870 -0.079 0.000 1.079 39 L CA 0.262 54.912 54.840 -0.317 0.000 0.830 39 L CB -0.722 40.912 42.059 -0.709 0.000 1.200 39 L HN 0.530 nan 8.230 nan 0.000 0.438 40 F N 3.566 123.477 119.950 -0.064 0.000 2.397 40 F HA 0.407 4.932 4.527 -0.003 0.000 0.331 40 F C 0.300 176.125 175.800 0.043 0.000 1.090 40 F CA -0.544 57.460 58.000 0.007 0.000 1.065 40 F CB 1.501 40.510 39.000 0.014 0.000 1.184 40 F HN 0.003 nan 8.300 nan 0.000 0.499 41 V N 2.940 122.952 119.914 0.163 0.000 2.439 41 V HA -0.039 4.080 4.120 -0.003 0.000 0.271 41 V C 0.565 176.662 176.094 0.005 0.000 1.040 41 V CA 0.216 62.495 62.300 -0.036 0.000 1.002 41 V CB 0.890 32.577 31.823 -0.228 0.000 1.000 41 V HN 0.848 nan 8.190 nan 0.000 0.477 42 D N 4.296 124.670 120.400 -0.043 0.000 2.120 42 D HA 0.027 4.665 4.640 -0.003 0.000 0.202 42 D C 0.861 177.148 176.300 -0.023 0.000 0.972 42 D CA 0.895 54.897 54.000 0.004 0.000 0.837 42 D CB 0.390 41.205 40.800 0.024 0.000 0.989 42 D HN 0.715 nan 8.370 nan 0.000 0.469 43 R N -1.673 118.762 120.500 -0.108 0.000 2.709 43 R HA 0.239 4.578 4.340 -0.003 0.000 0.270 43 R C -1.405 174.766 176.300 -0.216 0.000 1.038 43 R CA -0.816 55.242 56.100 -0.071 0.000 0.872 43 R CB -0.016 30.301 30.300 0.030 0.000 1.259 43 R HN -0.123 nan 8.270 nan 0.000 0.473 44 F N 2.087 122.017 119.950 -0.032 0.000 2.413 44 F HA 0.354 4.880 4.527 -0.003 0.000 0.359 44 F C 0.960 176.755 175.800 -0.008 0.000 1.122 44 F CA -0.526 57.457 58.000 -0.029 0.000 1.160 44 F CB 0.955 39.943 39.000 -0.020 0.000 1.146 44 F HN 0.173 nan 8.300 nan 0.000 0.514 45 M N 3.293 122.968 119.600 0.124 0.000 2.248 45 M HA 0.052 4.530 4.480 -0.003 0.000 0.337 45 M C 1.011 177.369 176.300 0.096 0.000 1.121 45 M CA 0.199 55.558 55.300 0.099 0.000 1.155 45 M CB 0.753 33.430 32.600 0.128 0.000 1.514 45 M HN 0.584 nan 8.290 nan 0.000 0.452 46 Q N 0.341 120.173 119.800 0.053 0.000 2.317 46 Q HA 0.106 4.445 4.340 -0.003 0.000 0.220 46 Q C 0.749 176.768 176.000 0.031 0.000 0.873 46 Q CA 0.374 56.202 55.803 0.040 0.000 0.936 46 Q CB 0.417 29.165 28.738 0.017 0.000 1.105 46 Q HN 0.911 nan 8.270 nan 0.000 0.520 47 T N -1.227 113.345 114.554 0.030 0.000 2.814 47 T HA 0.175 4.523 4.350 -0.003 0.000 0.284 47 T C 1.240 175.975 174.700 0.057 0.000 0.998 47 T CA 0.082 62.200 62.100 0.031 0.000 0.935 47 T CB 0.902 69.778 68.868 0.014 0.000 1.167 47 T HN 0.118 nan 8.240 nan 0.000 0.545 48 T N -1.695 112.894 114.554 0.058 0.000 3.188 48 T HA 0.304 4.652 4.350 -0.003 0.000 0.250 48 T C 0.630 175.390 174.700 0.100 0.000 1.077 48 T CA -0.411 61.732 62.100 0.072 0.000 0.967 48 T CB -0.736 68.166 68.868 0.056 0.000 1.006 48 T HN 0.534 nan 8.240 nan 0.000 0.552 49 M N 2.804 122.480 119.600 0.127 0.000 2.211 49 M HA 0.394 4.872 4.480 -0.003 0.000 0.356 49 M C 0.254 176.702 176.300 0.246 0.000 1.216 49 M CA -0.493 54.930 55.300 0.205 0.000 1.134 49 M CB 1.108 33.855 32.600 0.246 0.000 1.564 49 M HN 0.297 nan 8.290 nan 0.000 0.463 50 S N 1.237 117.046 115.700 0.183 0.000 2.621 50 S HA 0.564 5.033 4.470 -0.003 0.000 0.302 50 S C -0.849 173.646 174.600 -0.175 0.000 1.093 50 S CA -0.989 57.288 58.200 0.128 0.000 1.017 50 S CB 0.760 64.014 63.200 0.090 0.000 1.077 50 S HN 0.475 nan 8.310 nan 0.000 0.517 51 Y N 2.583 122.633 120.300 -0.415 0.000 2.712 51 Y HA 0.185 4.733 4.550 -0.003 0.000 0.333 51 Y C -1.172 174.374 175.900 -0.590 0.000 1.225 51 Y CA -1.075 56.484 58.100 -0.901 0.000 1.499 51 Y CB 0.368 38.537 38.460 -0.485 0.000 1.288 51 Y HN 0.555 nan 8.280 nan 0.000 0.575 52 P HA 0.075 nan 4.420 nan 0.000 0.245 52 P C -0.548 176.706 177.300 -0.076 0.000 1.206 52 P CA 0.618 63.569 63.100 -0.249 0.000 0.781 52 P CB 0.204 31.764 31.700 -0.233 0.000 0.994 53 C N -1.782 117.501 119.300 -0.029 0.000 3.332 53 C HA 0.375 4.833 4.460 -0.003 0.000 0.329 53 C C -0.232 174.812 174.990 0.090 0.000 1.434 53 C CA -1.232 57.816 59.018 0.051 0.000 1.314 53 C CB 0.634 28.428 27.740 0.090 0.000 1.664 53 C HN 0.034 nan 8.230 nan 0.000 0.457 54 N N 1.092 119.833 118.700 0.069 0.000 2.447 54 N HA 0.177 4.915 4.740 -0.003 0.000 0.263 54 N C -1.162 174.430 175.510 0.137 0.000 1.226 54 N CA 0.432 53.521 53.050 0.066 0.000 0.906 54 N CB 0.285 38.779 38.487 0.013 0.000 1.060 54 N HN 0.766 nan 8.380 nan 0.000 0.468 55 Y N 0.971 121.263 120.300 -0.012 0.000 2.376 55 Y HA 0.614 5.162 4.550 -0.003 0.000 0.340 55 Y C 0.231 176.156 175.900 0.041 0.000 0.965 55 Y CA -0.438 57.684 58.100 0.038 0.000 1.078 55 Y CB 1.093 39.576 38.460 0.039 0.000 1.193 55 Y HN 0.586 nan 8.280 nan 0.000 0.452 56 G N 3.984 112.379 108.800 -0.674 0.000 2.793 56 G HA2 0.511 4.469 3.960 -0.003 0.000 0.248 56 G HA3 0.511 4.469 3.960 -0.003 0.000 0.248 56 G C -1.735 172.972 174.900 -0.321 0.000 1.198 56 G CA -0.339 44.491 45.100 -0.450 0.000 0.865 56 G HN 0.842 nan 8.290 nan 0.000 0.534 57 F N -1.448 118.358 119.950 -0.240 0.000 2.686 57 F HA 0.766 5.291 4.527 -0.003 0.000 0.311 57 F C -1.115 174.617 175.800 -0.112 0.000 1.128 57 F CA -1.585 56.318 58.000 -0.162 0.000 0.946 57 F CB 1.154 40.090 39.000 -0.108 0.000 1.336 57 F HN 0.391 nan 8.300 nan 0.000 0.457 58 I N 3.852 124.481 120.570 0.099 0.000 2.301 58 I HA 0.308 4.476 4.170 -0.003 0.000 0.292 58 I C -2.204 173.988 176.117 0.125 0.000 1.046 58 I CA -1.957 59.344 61.300 0.002 0.000 1.282 58 I CB 0.933 38.936 38.000 0.006 0.000 1.409 58 I HN 0.305 nan 8.210 nan 0.000 0.484 59 P HA 0.011 nan 4.420 nan 0.000 0.272 59 P C -0.059 177.274 177.300 0.056 0.000 1.223 59 P CA 0.246 63.407 63.100 0.101 0.000 0.784 59 P CB 0.754 32.432 31.700 -0.035 0.000 0.923 60 D N -1.134 119.304 120.400 0.063 0.000 3.051 60 D HA -0.098 4.540 4.640 -0.003 0.000 0.218 60 D C -0.470 175.843 176.300 0.022 0.000 1.129 60 D CA 1.557 55.572 54.000 0.025 0.000 0.868 60 D CB -1.525 39.277 40.800 0.004 0.000 1.100 60 D HN 0.664 nan 8.370 nan 0.000 0.429 61 T N -2.572 112.005 114.554 0.038 0.000 2.883 61 T HA 0.736 5.084 4.350 -0.003 0.000 0.296 61 T C -0.932 173.778 174.700 0.017 0.000 1.117 61 T CA -0.989 61.127 62.100 0.026 0.000 1.006 61 T CB 2.551 71.439 68.868 0.033 0.000 1.191 61 T HN 0.088 nan 8.240 nan 0.000 0.508 62 L N 2.361 123.587 121.223 0.006 0.000 2.580 62 L HA 0.607 4.945 4.340 -0.003 0.000 0.266 62 L C 0.136 177.002 176.870 -0.007 0.000 0.955 62 L CA -0.127 54.708 54.840 -0.007 0.000 0.886 62 L CB 1.995 44.048 42.059 -0.011 0.000 1.263 62 L HN 1.161 nan 8.230 nan 0.000 0.406 63 S N 2.262 117.955 115.700 -0.011 0.000 2.686 63 S HA 0.367 4.835 4.470 -0.003 0.000 0.270 63 S C 0.862 175.454 174.600 -0.014 0.000 1.194 63 S CA -0.586 57.608 58.200 -0.009 0.000 0.990 63 S CB 0.690 63.885 63.200 -0.008 0.000 1.029 63 S HN 0.644 nan 8.310 nan 0.000 0.560 64 N N 1.275 119.967 118.700 -0.013 0.000 2.520 64 N HA -0.101 4.638 4.740 -0.003 0.000 0.185 64 N C 0.442 175.941 175.510 -0.019 0.000 1.068 64 N CA 1.177 54.219 53.050 -0.015 0.000 0.911 64 N CB -0.221 38.258 38.487 -0.013 0.000 0.961 64 N HN 0.772 nan 8.380 nan 0.000 0.446 65 D N -1.395 118.992 120.400 -0.022 0.000 2.363 65 D HA 0.085 4.723 4.640 -0.003 0.000 0.214 65 D C 1.214 177.496 176.300 -0.031 0.000 1.093 65 D CA 0.359 54.343 54.000 -0.027 0.000 0.837 65 D CB 0.021 40.803 40.800 -0.029 0.000 0.948 65 D HN 0.147 nan 8.370 nan 0.000 0.507 66 G N 0.574 109.356 108.800 -0.029 0.000 2.212 66 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.266 66 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.266 66 G C -0.122 174.750 174.900 -0.047 0.000 0.978 66 G CA 0.405 45.485 45.100 -0.034 0.000 0.632 66 G HN 0.441 nan 8.290 nan 0.000 0.537 67 D N 1.430 121.800 120.400 -0.051 0.000 2.294 67 D HA 0.490 5.128 4.640 -0.003 0.000 0.250 67 D C -2.104 174.155 176.300 -0.069 0.000 1.058 67 D CA -1.278 52.675 54.000 -0.077 0.000 0.950 67 D CB 1.251 42.009 40.800 -0.071 0.000 1.158 67 D HN 0.105 nan 8.370 nan 0.000 0.453 68 P HA 0.009 nan 4.420 nan 0.000 0.271 68 P C -0.244 177.064 177.300 0.014 0.000 1.244 68 P CA -0.451 62.625 63.100 -0.041 0.000 0.793 68 P CB 0.523 32.191 31.700 -0.054 0.000 0.984 69 V N 2.105 122.054 119.914 0.058 0.000 2.521 69 V HA 0.107 4.225 4.120 -0.003 0.000 0.286 69 V C 0.500 176.646 176.094 0.087 0.000 1.034 69 V CA 0.266 62.598 62.300 0.054 0.000 1.045 69 V CB -0.145 31.701 31.823 0.038 0.000 0.974 69 V HN 0.642 nan 8.190 nan 0.000 0.480 70 D N 4.985 125.426 120.400 0.068 0.000 2.268 70 D HA 0.620 5.258 4.640 -0.003 0.000 0.249 70 D C -0.662 175.649 176.300 0.019 0.000 1.008 70 D CA -0.572 53.455 54.000 0.045 0.000 0.939 70 D CB 2.142 42.997 40.800 0.091 0.000 1.170 70 D HN 0.218 nan 8.370 nan 0.000 0.468 71 V N 0.339 120.213 119.914 -0.067 0.000 2.888 71 V HA 0.314 4.432 4.120 -0.003 0.000 0.309 71 V C -0.297 175.820 176.094 0.038 0.000 1.114 71 V CA -0.932 61.356 62.300 -0.019 0.000 0.940 71 V CB 1.861 33.645 31.823 -0.064 0.000 1.021 71 V HN 0.499 nan 8.190 nan 0.000 0.426 72 L N 3.944 125.253 121.223 0.143 0.000 2.262 72 L HA 0.534 4.872 4.340 -0.003 0.000 0.288 72 L C -0.518 176.401 176.870 0.082 0.000 1.035 72 L CA -0.606 54.356 54.840 0.204 0.000 0.820 72 L CB 1.549 43.765 42.059 0.261 0.000 1.204 72 L HN 0.405 nan 8.230 nan 0.000 0.424 73 V N 4.895 124.830 119.914 0.036 0.000 2.334 73 V HA 0.190 4.308 4.120 -0.003 0.000 0.267 73 V C 0.382 176.438 176.094 -0.064 0.000 1.040 73 V CA -0.585 61.684 62.300 -0.052 0.000 0.866 73 V CB 1.528 33.294 31.823 -0.094 0.000 1.019 73 V HN 0.394 nan 8.190 nan 0.000 0.468 74 V N 5.035 124.889 119.914 -0.101 0.000 2.508 74 V HA 0.730 4.848 4.120 -0.003 0.000 0.281 74 V C 0.549 176.469 176.094 -0.290 0.000 1.041 74 V CA 0.327 62.570 62.300 -0.095 0.000 1.016 74 V CB 0.910 32.727 31.823 -0.009 0.000 0.984 74 V HN 1.041 nan 8.190 nan 0.000 0.478 75 A N 3.140 125.873 122.820 -0.144 0.000 2.612 75 A HA 0.610 4.928 4.320 -0.003 0.000 0.293 75 A C 0.274 177.863 177.584 0.009 0.000 1.075 75 A CA -0.524 51.421 52.037 -0.154 0.000 0.680 75 A CB 0.963 19.883 19.000 -0.133 0.000 1.279 75 A HN 0.746 nan 8.150 nan 0.000 0.411 76 H N 0.718 119.887 119.070 0.166 0.000 2.495 76 H HA 0.059 4.613 4.556 -0.003 0.000 0.287 76 H C -0.091 174.944 175.328 -0.488 0.000 1.033 76 H CA 1.553 57.504 56.048 -0.161 0.000 1.307 76 H CB 0.098 29.725 29.762 -0.225 0.000 1.401 76 H HN 0.568 nan 8.280 nan 0.000 0.555 77 H N -1.213 117.969 119.070 0.188 0.000 2.961 77 H HA 0.228 4.783 4.556 -0.003 0.000 0.371 77 H C -2.288 173.081 175.328 0.067 0.000 1.190 77 H CA -1.769 54.347 56.048 0.114 0.000 1.138 77 H CB 2.418 32.242 29.762 0.104 0.000 1.816 77 H HN 0.033 nan 8.280 nan 0.000 0.551 78 P HA 0.230 nan 4.420 nan 0.000 0.274 78 P C -0.403 176.950 177.300 0.087 0.000 1.256 78 P CA -0.386 62.778 63.100 0.106 0.000 0.795 78 P CB 1.548 33.300 31.700 0.088 0.000 1.038 79 V N 0.069 120.012 119.914 0.048 0.000 3.049 79 V HA 0.263 4.381 4.120 -0.003 0.000 0.309 79 V C -0.084 176.014 176.094 0.007 0.000 1.148 79 V CA -1.074 61.240 62.300 0.024 0.000 0.990 79 V CB 2.536 34.365 31.823 0.011 0.000 1.039 79 V HN 0.505 nan 8.190 nan 0.000 0.430 80 V N 3.137 123.047 119.914 -0.007 0.000 2.715 80 V HA 0.492 4.611 4.120 -0.003 0.000 0.299 80 V C -2.348 173.723 176.094 -0.038 0.000 1.054 80 V CA -1.496 60.788 62.300 -0.026 0.000 1.077 80 V CB 0.344 32.148 31.823 -0.032 0.000 0.972 80 V HN 0.758 nan 8.190 nan 0.000 0.484 81 P HA 0.262 nan 4.420 nan 0.000 0.267 81 P C 1.091 178.386 177.300 -0.008 0.000 1.200 81 P CA 1.657 64.694 63.100 -0.107 0.000 0.772 81 P CB 0.690 32.175 31.700 -0.358 0.000 0.855 82 G N 1.027 109.937 108.800 0.183 0.000 2.234 82 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.260 82 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.260 82 G C 0.428 175.380 174.900 0.087 0.000 0.987 82 G CA 0.458 45.778 45.100 0.365 0.000 0.625 82 G HN 0.877 nan 8.290 nan 0.000 0.532 83 S N -0.640 115.073 115.700 0.022 0.000 2.617 83 S HA 0.704 5.172 4.470 -0.003 0.000 0.269 83 S C 0.011 174.566 174.600 -0.074 0.000 1.292 83 S CA 0.021 58.202 58.200 -0.031 0.000 1.010 83 S CB 2.314 65.498 63.200 -0.027 0.000 0.944 83 S HN 1.115 nan 8.310 nan 0.000 0.536 84 V N 2.868 122.729 119.914 -0.088 0.000 2.495 84 V HA 0.598 4.716 4.120 -0.003 0.000 0.298 84 V C -0.287 175.747 176.094 -0.100 0.000 1.031 84 V CA -0.750 61.476 62.300 -0.122 0.000 0.871 84 V CB 1.064 32.806 31.823 -0.134 0.000 0.988 84 V HN 0.945 nan 8.190 nan 0.000 0.432 85 I N 3.667 124.168 120.570 -0.115 0.000 2.465 85 I HA 0.556 4.725 4.170 -0.003 0.000 0.291 85 I C -0.241 175.812 176.117 -0.106 0.000 1.014 85 I CA -0.353 60.887 61.300 -0.099 0.000 1.093 85 I CB 1.563 39.507 38.000 -0.093 0.000 1.267 85 I HN 0.538 nan 8.210 nan 0.000 0.431 86 K N 6.861 127.208 120.400 -0.087 0.000 2.312 86 K HA 0.508 4.827 4.320 -0.003 0.000 0.287 86 K C -1.066 175.479 176.600 -0.091 0.000 1.062 86 K CA -0.412 55.827 56.287 -0.081 0.000 0.934 86 K CB 0.654 33.118 32.500 -0.060 0.000 1.027 86 K HN 0.605 nan 8.250 nan 0.000 0.478 87 C N 1.698 120.942 119.300 -0.093 0.000 3.108 87 C HA 0.597 5.055 4.460 -0.003 0.000 0.321 87 C C -0.719 174.224 174.990 -0.077 0.000 1.357 87 C CA -1.172 57.783 59.018 -0.106 0.000 1.562 87 C CB 1.620 29.289 27.740 -0.118 0.000 2.003 87 C HN 0.915 nan 8.230 nan 0.000 0.460 88 R N 0.744 121.198 120.500 -0.078 0.000 2.621 88 R HA 0.776 5.114 4.340 -0.003 0.000 0.292 88 R C -0.786 175.485 176.300 -0.048 0.000 0.969 88 R CA -0.210 55.859 56.100 -0.051 0.000 0.887 88 R CB 1.319 31.598 30.300 -0.034 0.000 1.180 88 R HN 0.796 nan 8.270 nan 0.000 0.450 89 A N 3.446 126.249 122.820 -0.030 0.000 2.425 89 A HA 0.351 4.670 4.320 -0.003 0.000 0.249 89 A C 0.883 178.464 177.584 -0.005 0.000 1.084 89 A CA -0.605 51.423 52.037 -0.014 0.000 0.781 89 A CB -0.112 18.885 19.000 -0.005 0.000 1.019 89 A HN 1.006 nan 8.150 nan 0.000 0.490 90 I N -1.178 119.397 120.570 0.008 0.000 4.557 90 I HA 0.604 4.772 4.170 -0.003 0.000 0.333 90 I C 0.505 176.642 176.117 0.033 0.000 1.332 90 I CA 0.245 61.552 61.300 0.011 0.000 1.240 90 I CB 0.384 38.383 38.000 -0.002 0.000 1.312 90 I HN 0.825 nan 8.210 nan 0.000 0.457 91 G N 0.905 109.739 108.800 0.058 0.000 2.325 91 G HA2 0.442 4.400 3.960 -0.003 0.000 0.295 91 G HA3 0.442 4.400 3.960 -0.003 0.000 0.295 91 G C -1.917 173.058 174.900 0.125 0.000 1.274 91 G CA 0.116 45.278 45.100 0.103 0.000 0.857 91 G HN 0.428 nan 8.290 nan 0.000 0.499 92 V N -0.717 119.308 119.914 0.184 0.000 3.000 92 V HA 0.744 4.862 4.120 -0.003 0.000 0.300 92 V C -1.858 174.298 176.094 0.103 0.000 1.251 92 V CA -0.808 61.564 62.300 0.121 0.000 0.972 92 V CB 1.786 33.641 31.823 0.053 0.000 1.065 92 V HN 1.433 nan 8.190 nan 0.000 0.431 93 L N 6.586 127.771 121.223 -0.064 0.000 2.272 93 L HA 0.738 5.077 4.340 -0.003 0.000 0.289 93 L C -0.357 176.319 176.870 -0.324 0.000 1.032 93 L CA -0.089 54.526 54.840 -0.375 0.000 0.810 93 L CB 1.253 43.044 42.059 -0.447 0.000 1.205 93 L HN 0.864 nan 8.230 nan 0.000 0.422 94 M N 6.326 125.710 119.600 -0.359 0.000 2.129 94 M HA 0.575 5.053 4.480 -0.003 0.000 0.348 94 M C -0.679 175.480 176.300 -0.236 0.000 1.116 94 M CA 0.479 55.642 55.300 -0.228 0.000 1.022 94 M CB 1.220 33.732 32.600 -0.146 0.000 1.599 94 M HN 0.581 nan 8.290 nan 0.000 0.449 95 M N 1.883 121.372 119.600 -0.184 0.000 2.593 95 M HA 0.492 4.970 4.480 -0.003 0.000 0.290 95 M C -0.992 175.248 176.300 -0.101 0.000 1.244 95 M CA -0.703 54.504 55.300 -0.155 0.000 0.857 95 M CB 2.846 35.324 32.600 -0.203 0.000 1.738 95 M HN 0.517 nan 8.290 nan 0.000 0.461 96 E N 1.722 121.887 120.200 -0.058 0.000 2.256 96 E HA 0.395 4.744 4.350 -0.003 0.000 0.268 96 E C -1.896 174.603 176.600 -0.169 0.000 0.877 96 E CA -0.608 55.756 56.400 -0.060 0.000 0.757 96 E CB 1.844 31.572 29.700 0.046 0.000 1.183 96 E HN 0.706 nan 8.360 nan 0.000 0.418 97 D N 2.459 122.592 120.400 -0.445 0.000 2.668 97 D HA 0.029 4.667 4.640 -0.003 0.000 0.249 97 D C 1.010 176.458 176.300 -1.420 0.000 1.150 97 D CA -0.411 52.930 54.000 -1.099 0.000 1.090 97 D CB 0.042 40.421 40.800 -0.702 0.000 1.244 97 D HN 0.506 nan 8.370 nan 0.000 0.636 98 E N -0.251 118.991 120.200 -1.597 0.000 2.409 98 E HA -0.095 4.253 4.350 -0.003 0.000 0.198 98 E C 0.275 176.734 176.600 -0.236 0.000 1.024 98 E CA 0.776 56.715 56.400 -0.767 0.000 0.861 98 E CB -0.365 29.043 29.700 -0.488 0.000 0.788 98 E HN 0.283 nan 8.360 nan 0.000 0.521 99 S N 0.127 115.652 115.700 -0.291 0.000 2.568 99 S HA 0.493 4.961 4.470 -0.003 0.000 0.232 99 S C 0.773 175.314 174.600 -0.099 0.000 0.975 99 S CA -0.110 58.005 58.200 -0.142 0.000 0.949 99 S CB 0.905 64.020 63.200 -0.141 0.000 0.829 99 S HN 0.694 nan 8.310 nan 0.000 0.479 100 G N 1.830 110.572 108.800 -0.097 0.000 2.466 100 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.218 100 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.218 100 G C -0.665 174.189 174.900 -0.076 0.000 1.237 100 G CA -0.462 44.609 45.100 -0.049 0.000 0.954 100 G HN 0.542 nan 8.290 nan 0.000 0.580 101 L N 1.045 122.237 121.223 -0.051 0.000 2.397 101 L HA 0.720 5.059 4.340 -0.003 0.000 0.271 101 L C -0.343 176.484 176.870 -0.072 0.000 1.148 101 L CA 0.298 55.105 54.840 -0.055 0.000 0.825 101 L CB 1.285 43.324 42.059 -0.035 0.000 1.117 101 L HN 0.854 nan 8.230 nan 0.000 0.456 102 D N 2.748 123.097 120.400 -0.085 0.000 2.970 102 D HA 0.402 5.040 4.640 -0.003 0.000 0.230 102 D C -1.606 174.631 176.300 -0.105 0.000 1.276 102 D CA -0.310 53.637 54.000 -0.089 0.000 0.910 102 D CB 1.402 42.136 40.800 -0.110 0.000 1.590 102 D HN 0.648 nan 8.370 nan 0.000 0.551 103 E N 2.468 122.620 120.200 -0.080 0.000 2.248 103 E HA 0.469 4.817 4.350 -0.003 0.000 0.267 103 E C -0.609 175.954 176.600 -0.063 0.000 0.877 103 E CA -1.102 55.245 56.400 -0.088 0.000 0.759 103 E CB 2.091 31.758 29.700 -0.055 0.000 1.182 103 E HN 0.128 nan 8.360 nan 0.000 0.418 104 K N 2.525 122.873 120.400 -0.086 0.000 2.270 104 K HA 0.419 4.738 4.320 -0.003 0.000 0.255 104 K C -0.190 176.416 176.600 0.011 0.000 0.936 104 K CA -0.953 55.323 56.287 -0.017 0.000 0.809 104 K CB 1.739 34.226 32.500 -0.021 0.000 1.131 104 K HN 0.415 nan 8.250 nan 0.000 0.427 105 I N 3.348 123.937 120.570 0.032 0.000 2.692 105 I HA 0.066 4.234 4.170 -0.003 0.000 0.284 105 I C 0.623 176.779 176.117 0.065 0.000 1.159 105 I CA -0.275 61.050 61.300 0.041 0.000 1.423 105 I CB -0.048 37.965 38.000 0.021 0.000 1.380 105 I HN 0.357 nan 8.210 nan 0.000 0.580 106 I N 4.792 125.414 120.570 0.086 0.000 2.377 106 I HA 0.626 4.794 4.170 -0.003 0.000 0.293 106 I C 0.335 176.474 176.117 0.037 0.000 0.987 106 I CA -0.547 60.811 61.300 0.097 0.000 1.185 106 I CB 1.048 39.151 38.000 0.172 0.000 1.341 106 I HN 0.643 nan 8.210 nan 0.000 0.455 107 A N 6.026 128.844 122.820 -0.004 0.000 2.556 107 A HA 0.884 5.203 4.320 -0.003 0.000 0.294 107 A C -0.899 176.602 177.584 -0.140 0.000 1.091 107 A CA -0.559 51.442 52.037 -0.060 0.000 0.704 107 A CB 2.178 21.138 19.000 -0.067 0.000 1.300 107 A HN 0.584 nan 8.150 nan 0.000 0.406 108 V N -1.843 117.952 119.914 -0.199 0.000 2.914 108 V HA 0.807 4.925 4.120 -0.003 0.000 0.314 108 V C -3.048 172.806 176.094 -0.400 0.000 1.084 108 V CA -2.859 59.183 62.300 -0.430 0.000 0.963 108 V CB 1.490 33.084 31.823 -0.382 0.000 1.025 108 V HN 0.647 nan 8.190 nan 0.000 0.432 109 P HA 0.118 nan 4.420 nan 0.000 0.264 109 P C 0.442 177.648 177.300 -0.156 0.000 1.179 109 P CA 0.474 63.388 63.100 -0.311 0.000 0.763 109 P CB 0.020 31.528 31.700 -0.320 0.000 0.806 110 T N -0.704 113.802 114.554 -0.080 0.000 2.855 110 T HA 0.052 4.400 4.350 -0.003 0.000 0.314 110 T C 1.275 175.989 174.700 0.024 0.000 1.077 110 T CA -0.179 61.907 62.100 -0.023 0.000 1.095 110 T CB -0.056 68.800 68.868 -0.020 0.000 0.987 110 T HN 0.209 nan 8.240 nan 0.000 0.546 111 S N 0.317 116.046 115.700 0.048 0.000 2.428 111 S HA -0.031 4.437 4.470 -0.003 0.000 0.230 111 S C 1.969 176.608 174.600 0.064 0.000 1.014 111 S CA 0.480 58.728 58.200 0.081 0.000 0.957 111 S CB -0.312 62.935 63.200 0.077 0.000 0.784 111 S HN 0.714 nan 8.310 nan 0.000 0.499 112 K N 1.021 121.444 120.400 0.039 0.000 2.059 112 K HA -0.101 4.217 4.320 -0.003 0.000 0.212 112 K C 1.710 178.334 176.600 0.040 0.000 1.050 112 K CA 1.262 57.568 56.287 0.032 0.000 0.927 112 K CB -0.251 32.258 32.500 0.015 0.000 0.714 112 K HN 0.341 nan 8.250 nan 0.000 0.447 113 L N -0.710 120.536 121.223 0.038 0.000 2.270 113 L HA 0.015 4.353 4.340 -0.003 0.000 0.210 113 L C 0.359 177.284 176.870 0.092 0.000 1.104 113 L CA 0.524 55.390 54.840 0.044 0.000 0.804 113 L CB 0.051 42.118 42.059 0.013 0.000 0.937 113 L HN 0.167 nan 8.230 nan 0.000 0.450 114 D N -0.693 119.785 120.400 0.131 0.000 2.362 114 D HA 0.079 4.717 4.640 -0.003 0.000 0.228 114 D C 0.254 176.706 176.300 0.254 0.000 1.326 114 D CA -0.257 53.878 54.000 0.225 0.000 0.927 114 D CB 0.914 41.927 40.800 0.355 0.000 1.501 114 D HN -0.082 nan 8.370 nan 0.000 0.519 115 I N 2.451 123.124 120.570 0.171 0.000 2.657 115 I HA -0.184 3.984 4.170 -0.003 0.000 0.261 115 I C 2.209 178.424 176.117 0.163 0.000 1.212 115 I CA 2.039 63.425 61.300 0.144 0.000 1.453 115 I CB 0.097 38.153 38.000 0.094 0.000 1.092 115 I HN 0.544 nan 8.210 nan 0.000 0.452 116 T N -3.098 111.555 114.554 0.165 0.000 3.113 116 T HA -0.088 4.261 4.350 -0.003 0.000 0.263 116 T C 1.362 176.069 174.700 0.012 0.000 1.143 116 T CA 0.725 62.883 62.100 0.097 0.000 1.090 116 T CB -0.709 68.195 68.868 0.059 0.000 0.922 116 T HN 0.261 nan 8.240 nan 0.000 0.521 117 F N 1.108 121.123 119.950 0.108 0.000 2.727 117 F HA 0.306 4.831 4.527 -0.003 0.000 0.302 117 F C 1.805 177.563 175.800 -0.070 0.000 1.097 117 F CA -0.722 57.257 58.000 -0.036 0.000 1.330 117 F CB -0.066 38.891 39.000 -0.071 0.000 1.084 117 F HN 0.193 nan 8.300 nan 0.000 0.578 118 D N 0.025 120.537 120.400 0.186 0.000 2.149 118 D HA -0.246 4.392 4.640 -0.003 0.000 0.198 118 D C 1.868 178.230 176.300 0.103 0.000 0.990 118 D CA 1.616 55.701 54.000 0.141 0.000 0.839 118 D CB -0.061 40.824 40.800 0.142 0.000 0.948 118 D HN 0.569 nan 8.370 nan 0.000 0.460 119 H N -1.666 117.424 119.070 0.034 0.000 2.547 119 H HA 0.261 4.815 4.556 -0.003 0.000 0.266 119 H C 0.098 175.440 175.328 0.023 0.000 0.988 119 H CA -0.180 55.878 56.048 0.017 0.000 1.147 119 H CB -0.269 29.491 29.762 -0.004 0.000 1.365 119 H HN 0.107 nan 8.280 nan 0.000 0.589 120 I N 2.160 122.513 120.570 -0.361 0.000 2.306 120 I HA 0.139 4.307 4.170 -0.003 0.000 0.288 120 I C 0.378 176.451 176.117 -0.074 0.000 1.036 120 I CA -0.174 60.983 61.300 -0.238 0.000 1.221 120 I CB 1.387 39.270 38.000 -0.194 0.000 1.385 120 I HN 0.286 nan 8.210 nan 0.000 0.472 121 K N 4.105 124.477 120.400 -0.045 0.000 2.387 121 K HA 0.276 4.595 4.320 -0.003 0.000 0.197 121 K C 0.195 176.785 176.600 -0.016 0.000 1.127 121 K CA 0.175 56.451 56.287 -0.018 0.000 0.950 121 K CB 0.884 33.382 32.500 -0.004 0.000 1.017 121 K HN 0.467 nan 8.250 nan 0.000 0.519 122 E N 0.375 120.560 120.200 -0.025 0.000 2.445 122 E HA 0.138 4.486 4.350 -0.003 0.000 0.273 122 E C 0.495 177.063 176.600 -0.053 0.000 0.961 122 E CA -0.638 55.746 56.400 -0.028 0.000 0.807 122 E CB 1.146 30.832 29.700 -0.023 0.000 1.362 122 E HN -0.192 nan 8.360 nan 0.000 0.453 123 L N 1.182 122.362 121.223 -0.072 0.000 2.127 123 L HA -0.147 4.191 4.340 -0.003 0.000 0.211 123 L C 1.299 178.062 176.870 -0.177 0.000 1.089 123 L CA 1.793 56.544 54.840 -0.148 0.000 0.757 123 L CB -0.650 41.279 42.059 -0.216 0.000 0.899 123 L HN 0.463 nan 8.230 nan 0.000 0.434 124 D N -0.808 119.516 120.400 -0.127 0.000 2.363 124 D HA -0.081 4.557 4.640 -0.003 0.000 0.226 124 D C 1.264 177.516 176.300 -0.079 0.000 1.020 124 D CA 0.399 54.330 54.000 -0.115 0.000 0.892 124 D CB 0.135 40.888 40.800 -0.079 0.000 0.900 124 D HN 0.343 nan 8.370 nan 0.000 0.531 125 D N -0.134 120.225 120.400 -0.070 0.000 2.333 125 D HA 0.039 4.677 4.640 -0.003 0.000 0.208 125 D C 0.950 177.219 176.300 -0.053 0.000 0.984 125 D CA 0.090 54.061 54.000 -0.049 0.000 0.873 125 D CB 0.745 41.509 40.800 -0.059 0.000 0.935 125 D HN 0.226 nan 8.370 nan 0.000 0.521 126 L N 0.723 121.902 121.223 -0.073 0.000 2.417 126 L HA 0.121 4.459 4.340 -0.003 0.000 0.268 126 L C 0.802 177.641 176.870 -0.053 0.000 1.158 126 L CA -0.735 54.071 54.840 -0.057 0.000 0.819 126 L CB 1.155 43.166 42.059 -0.079 0.000 1.112 126 L HN 0.038 nan 8.230 nan 0.000 0.458 127 C N 2.984 122.271 119.300 -0.021 0.000 2.437 127 C HA -0.064 4.394 4.460 -0.003 0.000 0.399 127 C C 1.947 176.920 174.990 -0.028 0.000 1.478 127 C CA -0.424 58.587 59.018 -0.012 0.000 1.538 127 C CB -0.407 27.340 27.740 0.012 0.000 2.506 127 C HN 0.831 nan 8.230 nan 0.000 0.603 128 E N 3.582 123.766 120.200 -0.028 0.000 2.051 128 E HA -0.201 4.148 4.350 -0.003 0.000 0.192 128 E C 1.819 178.424 176.600 0.008 0.000 0.991 128 E CA 1.463 57.846 56.400 -0.028 0.000 0.799 128 E CB -0.413 29.275 29.700 -0.020 0.000 0.748 128 E HN 0.918 nan 8.360 nan 0.000 0.449 129 M N 0.825 120.435 119.600 0.017 0.000 2.108 129 M HA -0.138 4.340 4.480 -0.003 0.000 0.261 129 M C 2.133 178.466 176.300 0.055 0.000 1.066 129 M CA 1.026 56.346 55.300 0.034 0.000 1.107 129 M CB -0.465 32.149 32.600 0.024 0.000 1.356 129 M HN 0.163 nan 8.290 nan 0.000 0.406 130 L N 0.079 121.330 121.223 0.047 0.000 2.042 130 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 130 L C 2.044 178.981 176.870 0.111 0.000 1.076 130 L CA 2.003 56.884 54.840 0.069 0.000 0.749 130 L CB -0.790 41.302 42.059 0.055 0.000 0.893 130 L HN 0.302 nan 8.230 nan 0.000 0.432 131 K N -0.410 120.037 120.400 0.079 0.000 2.063 131 K HA -0.215 4.103 4.320 -0.003 0.000 0.208 131 K C 2.178 178.954 176.600 0.294 0.000 1.048 131 K CA 1.893 58.268 56.287 0.146 0.000 0.928 131 K CB -0.168 32.250 32.500 -0.137 0.000 0.713 131 K HN 0.302 nan 8.250 nan 0.000 0.442 132 K N 0.559 121.080 120.400 0.201 0.000 2.063 132 K HA -0.190 4.128 4.320 -0.003 0.000 0.208 132 K C 2.149 178.892 176.600 0.238 0.000 1.048 132 K CA 1.424 57.841 56.287 0.218 0.000 0.928 132 K CB -0.101 32.481 32.500 0.137 0.000 0.713 132 K HN 0.045 nan 8.250 nan 0.000 0.442 133 R N 1.083 121.694 120.500 0.184 0.000 2.096 133 R HA -0.163 4.175 4.340 -0.003 0.000 0.240 133 R C 2.035 178.480 176.300 0.242 0.000 1.139 133 R CA 1.675 57.886 56.100 0.185 0.000 0.952 133 R CB -0.308 30.059 30.300 0.112 0.000 0.854 133 R HN 0.148 nan 8.270 nan 0.000 0.436 134 I N -0.243 120.482 120.570 0.259 0.000 2.202 134 I HA -0.248 3.920 4.170 -0.003 0.000 0.242 134 I C 2.211 178.575 176.117 0.411 0.000 1.091 134 I CA 0.965 62.452 61.300 0.312 0.000 1.368 134 I CB -0.170 38.060 38.000 0.383 0.000 1.058 134 I HN 0.048 nan 8.210 nan 0.000 0.410 135 V N 0.568 120.707 119.914 0.375 0.000 2.287 135 V HA -0.353 3.765 4.120 -0.003 0.000 0.248 135 V C 2.542 178.802 176.094 0.276 0.000 1.053 135 V CA 2.267 64.742 62.300 0.292 0.000 1.027 135 V CB -0.961 31.022 31.823 0.267 0.000 0.646 135 V HN 0.545 nan 8.190 nan 0.000 0.447 136 H N -0.938 118.269 119.070 0.228 0.000 2.353 136 H HA -0.220 4.334 4.556 -0.003 0.000 0.300 136 H C 2.286 177.761 175.328 0.245 0.000 1.090 136 H CA 2.296 58.495 56.048 0.252 0.000 1.327 136 H CB -0.174 29.718 29.762 0.216 0.000 1.383 136 H HN 0.433 nan 8.280 nan 0.000 0.508 137 F N 0.782 120.751 119.950 0.031 0.000 2.069 137 F HA -0.237 4.288 4.527 -0.002 0.000 0.298 137 F C 2.091 177.680 175.800 -0.351 0.000 1.113 137 F CA 1.677 59.536 58.000 -0.235 0.000 1.214 137 F CB -0.845 37.876 39.000 -0.466 0.000 0.978 137 F HN 0.033 nan 8.300 nan 0.000 0.474 138 F N 1.066 120.981 119.950 -0.059 0.000 2.171 138 F HA -0.136 4.389 4.527 -0.003 0.000 0.300 138 F C 2.421 178.168 175.800 -0.088 0.000 1.090 138 F CA 1.757 59.674 58.000 -0.138 0.000 1.293 138 F CB -0.845 38.125 39.000 -0.051 0.000 1.013 138 F HN 0.064 nan 8.300 nan 0.000 0.486 139 E N -1.376 118.795 120.200 -0.049 0.000 2.268 139 E HA -0.171 4.178 4.350 -0.003 0.000 0.195 139 E C 1.292 177.541 176.600 -0.585 0.000 0.995 139 E CA 1.006 57.223 56.400 -0.305 0.000 0.836 139 E CB -0.074 29.386 29.700 -0.400 0.000 0.763 139 E HN 0.539 nan 8.360 nan 0.000 0.491 140 H N -2.091 116.858 119.070 -0.200 0.000 3.457 140 H HA 0.002 4.556 4.556 -0.003 0.000 0.255 140 H C 1.383 176.562 175.328 -0.248 0.000 1.082 140 H CA 0.214 56.121 56.048 -0.236 0.000 1.189 140 H CB 0.237 29.788 29.762 -0.351 0.000 1.511 140 H HN 0.274 nan 8.280 nan 0.000 0.527 141 Y N 1.827 121.812 120.300 -0.525 0.000 2.497 141 Y HA 0.096 4.645 4.550 -0.002 0.000 0.292 141 Y C 1.184 176.868 175.900 -0.359 0.000 1.137 141 Y CA 0.481 58.201 58.100 -0.633 0.000 1.285 141 Y CB -0.111 37.489 38.460 -1.433 0.000 0.991 141 Y HN -0.145 nan 8.280 nan 0.000 0.556 142 K N 0.089 120.070 120.400 -0.698 0.000 2.373 142 K HA 0.047 4.365 4.320 -0.003 0.000 0.202 142 K C 0.391 176.842 176.600 -0.247 0.000 1.025 142 K CA 0.264 56.212 56.287 -0.566 0.000 1.115 142 K CB 0.270 32.383 32.500 -0.645 0.000 0.858 142 K HN 0.187 nan 8.250 nan 0.000 0.525 143 D N 1.201 121.506 120.400 -0.159 0.000 2.263 143 D HA -0.102 4.536 4.640 -0.003 0.000 0.208 143 D C 1.158 177.432 176.300 -0.043 0.000 0.971 143 D CA 1.036 55.006 54.000 -0.051 0.000 0.867 143 D CB 0.267 41.077 40.800 0.016 0.000 0.929 143 D HN 0.200 nan 8.370 nan 0.000 0.492 144 L N 0.081 121.266 121.223 -0.064 0.000 2.769 144 L HA 0.237 4.575 4.340 -0.003 0.000 0.240 144 L C 0.487 177.328 176.870 -0.048 0.000 1.163 144 L CA -0.128 54.687 54.840 -0.041 0.000 0.962 144 L CB 0.455 42.497 42.059 -0.029 0.000 1.258 144 L HN -0.163 nan 8.230 nan 0.000 0.513 145 E N 1.624 121.779 120.200 -0.075 0.000 2.133 145 E HA 0.219 4.568 4.350 -0.003 0.000 0.274 145 E C -0.526 176.049 176.600 -0.041 0.000 0.930 145 E CA -0.603 55.755 56.400 -0.070 0.000 0.770 145 E CB 1.014 30.642 29.700 -0.120 0.000 1.104 145 E HN 0.041 nan 8.360 nan 0.000 0.403 146 K N 2.367 122.754 120.400 -0.022 0.000 2.378 146 K HA 0.233 4.551 4.320 -0.003 0.000 0.288 146 K C 0.434 177.038 176.600 0.007 0.000 1.057 146 K CA 0.705 56.991 56.287 -0.002 0.000 0.971 146 K CB 0.785 33.283 32.500 -0.003 0.000 0.975 146 K HN 0.835 nan 8.250 nan 0.000 0.475 147 G N 2.991 111.816 108.800 0.041 0.000 2.142 147 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.225 147 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.225 147 G C -0.520 174.420 174.900 0.068 0.000 1.015 147 G CA -0.348 44.793 45.100 0.068 0.000 0.716 147 G HN 0.507 nan 8.290 nan 0.000 0.508 148 K N -0.183 120.270 120.400 0.088 0.000 2.535 148 K HA 0.606 4.924 4.320 -0.003 0.000 0.251 148 K C -0.409 176.226 176.600 0.057 0.000 0.942 148 K CA -0.639 55.620 56.287 -0.047 0.000 0.798 148 K CB 2.541 34.954 32.500 -0.144 0.000 1.267 148 K HN 0.603 nan 8.250 nan 0.000 0.434 149 W N -0.265 120.963 121.300 -0.121 0.000 2.926 149 W HA 0.655 5.314 4.660 -0.001 0.000 0.361 149 W C -2.008 174.455 176.519 -0.094 0.000 1.195 149 W CA -0.822 56.450 57.345 -0.122 0.000 1.177 149 W CB 0.293 29.695 29.460 -0.097 0.000 1.453 149 W HN 0.207 nan 8.180 nan 0.000 0.571 150 V N 1.730 121.773 119.914 0.215 0.000 2.924 150 V HA 0.419 4.537 4.120 -0.003 0.000 0.300 150 V C -0.770 175.438 176.094 0.191 0.000 1.227 150 V CA -1.058 61.286 62.300 0.074 0.000 0.954 150 V CB 2.210 34.050 31.823 0.028 0.000 1.055 150 V HN 0.473 nan 8.190 nan 0.000 0.429 151 K N 2.900 123.401 120.400 0.168 0.000 2.507 151 K HA 0.583 4.901 4.320 -0.003 0.000 0.252 151 K C -1.121 175.487 176.600 0.014 0.000 0.943 151 K CA -0.644 55.703 56.287 0.101 0.000 0.808 151 K CB 2.624 35.217 32.500 0.155 0.000 1.142 151 K HN 0.440 nan 8.250 nan 0.000 0.426 152 V N 2.732 122.626 119.914 -0.033 0.000 2.555 152 V HA 0.038 4.156 4.120 -0.003 0.000 0.286 152 V C 1.534 177.577 176.094 -0.086 0.000 1.044 152 V CA 0.288 62.520 62.300 -0.113 0.000 1.026 152 V CB 0.959 32.680 31.823 -0.170 0.000 0.981 152 V HN 0.955 nan 8.190 nan 0.000 0.480 153 T N 0.381 114.868 114.554 -0.111 0.000 2.990 153 T HA 0.556 4.905 4.350 -0.003 0.000 0.250 153 T C 0.681 175.336 174.700 -0.075 0.000 1.041 153 T CA 0.443 62.506 62.100 -0.061 0.000 1.010 153 T CB 0.684 69.529 68.868 -0.039 0.000 1.003 153 T HN 1.273 nan 8.240 nan 0.000 0.499 154 G N -0.171 108.518 108.800 -0.185 0.000 2.345 154 G HA2 0.388 4.346 3.960 -0.003 0.000 0.285 154 G HA3 0.388 4.346 3.960 -0.003 0.000 0.285 154 G C -2.289 172.381 174.900 -0.383 0.000 1.297 154 G CA -1.152 43.837 45.100 -0.185 0.000 0.875 154 G HN 0.250 nan 8.290 nan 0.000 0.506 155 W N 0.017 121.325 121.300 0.014 0.000 2.666 155 W HA 0.672 5.330 4.660 -0.002 0.000 0.334 155 W C 0.493 177.017 176.519 0.007 0.000 1.051 155 W CA -0.077 57.274 57.345 0.010 0.000 1.224 155 W CB 2.269 31.739 29.460 0.016 0.000 1.405 155 W HN 0.870 nan 8.180 nan 0.000 0.513 156 G N 1.454 110.383 108.800 0.216 0.000 2.410 156 G HA2 0.479 4.438 3.960 -0.003 0.000 0.330 156 G HA3 0.479 4.438 3.960 -0.003 0.000 0.330 156 G C -0.683 174.300 174.900 0.139 0.000 1.142 156 G CA -0.612 44.572 45.100 0.140 0.000 0.902 156 G HN 0.471 nan 8.290 nan 0.000 0.491 157 D N -0.416 120.038 120.400 0.090 0.000 2.478 157 D HA 0.125 4.764 4.640 -0.003 0.000 0.274 157 D C 1.391 177.721 176.300 0.050 0.000 1.234 157 D CA -0.718 53.321 54.000 0.065 0.000 1.069 157 D CB 0.977 41.803 40.800 0.045 0.000 1.113 157 D HN 0.388 nan 8.370 nan 0.000 0.571 158 K N -0.747 119.673 120.400 0.034 0.000 2.026 158 K HA -0.099 4.220 4.320 -0.003 0.000 0.208 158 K C 1.908 178.521 176.600 0.021 0.000 1.048 158 K CA 1.016 57.318 56.287 0.025 0.000 0.929 158 K CB -0.328 32.181 32.500 0.014 0.000 0.713 158 K HN 0.246 nan 8.250 nan 0.000 0.439 159 V N 1.652 121.578 119.914 0.020 0.000 2.332 159 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 159 V C 2.400 178.506 176.094 0.019 0.000 1.055 159 V CA 2.082 64.392 62.300 0.017 0.000 1.038 159 V CB -0.437 31.395 31.823 0.016 0.000 0.651 159 V HN 0.414 nan 8.190 nan 0.000 0.450 160 K N -0.275 120.140 120.400 0.025 0.000 2.103 160 K HA -0.186 4.133 4.320 -0.003 0.000 0.207 160 K C 2.155 178.769 176.600 0.024 0.000 1.048 160 K CA 1.540 57.843 56.287 0.026 0.000 0.930 160 K CB -0.315 32.206 32.500 0.036 0.000 0.716 160 K HN 0.477 nan 8.250 nan 0.000 0.444 161 A N 0.985 123.821 122.820 0.028 0.000 1.898 161 A HA -0.168 4.150 4.320 -0.003 0.000 0.216 161 A C 1.805 179.397 177.584 0.014 0.000 1.181 161 A CA 1.606 53.657 52.037 0.024 0.000 0.620 161 A CB -0.427 18.590 19.000 0.029 0.000 0.819 161 A HN 0.404 nan 8.150 nan 0.000 0.442 162 E N -0.726 119.481 120.200 0.011 0.000 2.153 162 E HA -0.151 4.197 4.350 -0.003 0.000 0.194 162 E C 2.155 178.759 176.600 0.006 0.000 0.988 162 E CA 1.559 57.962 56.400 0.006 0.000 0.811 162 E CB -0.277 29.425 29.700 0.005 0.000 0.746 162 E HN 0.798 nan 8.360 nan 0.000 0.466 163 T N -0.500 114.059 114.554 0.008 0.000 2.904 163 T HA -0.050 4.299 4.350 -0.003 0.000 0.267 163 T C 1.878 176.581 174.700 0.005 0.000 1.059 163 T CA 0.552 62.655 62.100 0.006 0.000 1.137 163 T CB -0.141 68.732 68.868 0.007 0.000 0.879 163 T HN 0.072 nan 8.240 nan 0.000 0.467 164 L N -0.214 121.013 121.223 0.007 0.000 2.109 164 L HA 0.138 4.476 4.340 -0.003 0.000 0.207 164 L C 2.666 179.539 176.870 0.005 0.000 1.086 164 L CA 1.006 55.850 54.840 0.005 0.000 0.760 164 L CB -0.401 41.662 42.059 0.007 0.000 0.910 164 L HN 0.288 nan 8.230 nan 0.000 0.437 165 I N 0.021 120.594 120.570 0.004 0.000 2.202 165 I HA -0.287 3.882 4.170 -0.003 0.000 0.242 165 I C 2.643 178.760 176.117 0.001 0.000 1.091 165 I CA 1.203 62.504 61.300 0.002 0.000 1.368 165 I CB -0.162 37.837 38.000 -0.001 0.000 1.058 165 I HN 0.166 nan 8.210 nan 0.000 0.410 166 K N 1.392 121.793 120.400 0.001 0.000 2.057 166 K HA -0.206 4.112 4.320 -0.003 0.000 0.207 166 K C 1.912 178.512 176.600 0.000 0.000 1.049 166 K CA 1.635 57.922 56.287 -0.000 0.000 0.931 166 K CB -0.064 32.436 32.500 0.000 0.000 0.714 166 K HN 0.273 nan 8.250 nan 0.000 0.440 167 E N -0.655 119.546 120.200 0.001 0.000 2.077 167 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 167 E C 2.022 178.622 176.600 -0.000 0.000 0.989 167 E CA 1.164 57.564 56.400 0.000 0.000 0.800 167 E CB -0.223 29.477 29.700 0.000 0.000 0.746 167 E HN 0.587 nan 8.360 nan 0.000 0.452 168 G N 0.935 109.736 108.800 0.002 0.000 2.421 168 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.217 168 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.217 168 G C 1.573 176.475 174.900 0.003 0.000 1.143 168 G CA 0.290 45.392 45.100 0.003 0.000 0.784 168 G HN 0.103 nan 8.290 nan 0.000 0.541 169 I N 1.030 121.601 120.570 0.002 0.000 2.179 169 I HA -0.125 4.043 4.170 -0.003 0.000 0.242 169 I C 2.066 178.182 176.117 -0.001 0.000 1.088 169 I CA 1.146 62.446 61.300 0.000 0.000 1.357 169 I CB -0.197 37.802 38.000 -0.002 0.000 1.051 169 I HN 0.028 nan 8.210 nan 0.000 0.409 170 D N 0.544 120.943 120.400 -0.002 0.000 2.263 170 D HA -0.091 4.548 4.640 -0.003 0.000 0.208 170 D C 1.413 177.711 176.300 -0.003 0.000 0.971 170 D CA 0.725 54.724 54.000 -0.002 0.000 0.867 170 D CB -0.090 40.708 40.800 -0.002 0.000 0.929 170 D HN 0.244 nan 8.370 nan 0.000 0.492 171 R N 0.000 120.498 120.500 -0.003 0.000 2.786 171 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 171 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 171 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 171 R HN 0.000 nan 8.270 nan 0.000 0.535