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 1xm3_1_C DATA FIRST_RESID 2 DATA SEQUENCE SXLTIGGKSF QSRLLLGTGK YPSFDIQKEA VAVSESDILT FAVRRXNIFE DATA SEQUENCE ASQPNFLEQL DLSKYTLLPN TAGASTAEEA VRIARLAKAS GLCDXIKVEV DATA SEQUENCE IGCSRSLLPD PVETLKASEQ LLEEGFIVLP YTSDDVVLAR KLEELGVHAI DATA SEQUENCE XPGASPIGSG QGILNPLNLS FIIEQAKVPV IVDAGIGSPK DAAYAXELGA DATA SEQUENCE DGVLLNTAVS GADDPVKXAR AXKLAVEAGR LSYEAGRIPL KQYGTASSP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.635 174.600 0.059 0.000 1.055 2 S CA 0.000 58.234 58.200 0.056 0.000 1.107 2 S CB 0.000 63.239 63.200 0.066 0.000 0.593 5 T N 6.388 121.052 114.554 0.184 0.000 2.879 5 T HA 0.781 5.132 4.350 0.000 0.000 0.290 5 T C -0.641 174.176 174.700 0.195 0.000 0.993 5 T CA -0.210 61.980 62.100 0.151 0.000 0.975 5 T CB 1.300 70.207 68.868 0.064 0.000 0.981 5 T HN 0.458 nan 8.240 nan 0.000 0.439 6 I N 1.715 122.445 120.570 0.267 0.000 2.512 6 I HA 0.510 4.681 4.170 0.000 0.000 0.287 6 I C 0.936 177.161 176.117 0.179 0.000 1.069 6 I CA -0.747 60.700 61.300 0.246 0.000 1.056 6 I CB 1.881 40.053 38.000 0.288 0.000 1.229 6 I HN 0.900 nan 8.210 nan 0.000 0.429 7 G N 4.020 112.908 108.800 0.147 0.000 2.225 7 G HA2 -0.118 3.842 3.960 0.000 0.000 0.267 7 G HA3 -0.118 3.842 3.960 0.000 0.000 0.267 7 G C 1.009 175.931 174.900 0.037 0.000 1.024 7 G CA 0.612 45.746 45.100 0.056 0.000 0.784 7 G HN 1.631 nan 8.290 nan 0.000 0.507 8 G N -1.307 107.523 108.800 0.050 0.000 2.205 8 G HA2 -0.169 3.791 3.960 0.000 0.000 0.261 8 G HA3 -0.169 3.791 3.960 0.000 0.000 0.261 8 G C 0.460 175.331 174.900 -0.050 0.000 0.980 8 G CA 1.192 46.297 45.100 0.007 0.000 0.632 8 G HN 1.635 nan 8.290 nan 0.000 0.533 9 K N 1.486 121.837 120.400 -0.080 0.000 2.172 9 K HA 0.710 5.030 4.320 0.000 0.000 0.276 9 K C 0.176 176.483 176.600 -0.488 0.000 1.013 9 K CA -0.172 55.954 56.287 -0.268 0.000 0.913 9 K CB 1.076 33.416 32.500 -0.267 0.000 1.055 9 K HN 0.083 nan 8.250 nan 0.000 0.461 10 S N 3.060 118.423 115.700 -0.561 0.000 2.617 10 S HA 0.664 5.134 4.470 0.000 0.000 0.283 10 S C -1.095 173.017 174.600 -0.813 0.000 1.189 10 S CA -0.509 57.402 58.200 -0.483 0.000 1.036 10 S CB 0.272 63.350 63.200 -0.203 0.000 1.014 10 S HN 0.427 nan 8.310 nan 0.000 0.522 11 F N 1.020 120.988 119.950 0.031 0.000 2.561 11 F HA 0.396 4.923 4.527 0.000 0.000 0.313 11 F C 1.158 176.979 175.800 0.035 0.000 1.126 11 F CA -0.768 57.254 58.000 0.037 0.000 0.918 11 F CB 1.588 40.614 39.000 0.043 0.000 1.199 11 F HN 0.397 nan 8.300 nan 0.000 0.444 12 Q N 0.534 120.450 119.800 0.193 0.000 2.123 12 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 12 Q C 0.798 176.874 176.000 0.128 0.000 0.966 12 Q CA 0.805 56.683 55.803 0.125 0.000 0.845 12 Q CB 0.163 28.956 28.738 0.091 0.000 0.907 12 Q HN 0.535 nan 8.270 nan 0.000 0.439 13 S N -0.003 115.787 115.700 0.151 0.000 2.508 13 S HA 0.270 4.741 4.470 0.000 0.000 0.284 13 S C 0.496 175.149 174.600 0.089 0.000 1.192 13 S CA -0.601 57.663 58.200 0.106 0.000 1.070 13 S CB 0.833 64.090 63.200 0.095 0.000 1.004 13 S HN 0.154 nan 8.310 nan 0.000 0.493 14 R N 2.327 122.862 120.500 0.059 0.000 2.359 14 R HA 0.249 4.589 4.340 0.000 0.000 0.231 14 R C -0.460 175.840 176.300 0.001 0.000 0.913 14 R CA -0.265 55.854 56.100 0.032 0.000 1.075 14 R CB -0.131 30.188 30.300 0.033 0.000 1.087 14 R HN 0.406 nan 8.270 nan 0.000 0.515 15 L N 1.713 122.938 121.223 0.004 0.000 2.265 15 L HA 0.369 4.709 4.340 0.000 0.000 0.289 15 L C -1.118 175.734 176.870 -0.030 0.000 1.033 15 L CA -0.832 54.004 54.840 -0.008 0.000 0.814 15 L CB 1.021 43.086 42.059 0.011 0.000 1.203 15 L HN -0.124 nan 8.230 nan 0.000 0.423 16 L N 5.843 127.035 121.223 -0.050 0.000 2.309 16 L HA 0.567 4.907 4.340 0.000 0.000 0.282 16 L C -0.622 176.220 176.870 -0.047 0.000 1.036 16 L CA -0.152 54.645 54.840 -0.071 0.000 0.806 16 L CB 1.580 43.580 42.059 -0.098 0.000 1.220 16 L HN 0.548 nan 8.230 nan 0.000 0.429 17 L N 1.936 123.134 121.223 -0.041 0.000 2.365 17 L HA 0.846 5.186 4.340 0.000 0.000 0.273 17 L C 0.227 177.098 176.870 0.001 0.000 1.000 17 L CA -0.027 54.805 54.840 -0.014 0.000 0.819 17 L CB 1.853 43.912 42.059 -0.001 0.000 1.284 17 L HN 0.595 nan 8.230 nan 0.000 0.418 18 G N 1.632 110.439 108.800 0.011 0.000 2.507 18 G HA2 0.578 4.538 3.960 0.000 0.000 0.271 18 G HA3 0.578 4.538 3.960 0.000 0.000 0.271 18 G C -0.656 174.310 174.900 0.111 0.000 1.189 18 G CA 0.229 45.342 45.100 0.021 0.000 0.859 18 G HN 0.753 nan 8.290 nan 0.000 0.542 19 T N -3.014 111.614 114.554 0.122 0.000 2.883 19 T HA 0.664 5.014 4.350 0.000 0.000 0.296 19 T C 0.727 175.443 174.700 0.026 0.000 1.117 19 T CA 0.215 62.425 62.100 0.183 0.000 1.006 19 T CB 1.832 70.801 68.868 0.168 0.000 1.191 19 T HN 2.138 nan 8.240 nan 0.000 0.508 20 G N 0.834 109.660 108.800 0.044 0.000 2.201 20 G HA2 -0.200 3.760 3.960 0.000 0.000 0.212 20 G HA3 -0.200 3.760 3.960 0.000 0.000 0.212 20 G C 0.319 174.979 174.900 -0.400 0.000 0.994 20 G CA 0.138 45.009 45.100 -0.382 0.000 0.644 20 G HN 0.834 nan 8.290 nan 0.000 0.508 21 K N -0.152 120.107 120.400 -0.235 0.000 2.506 21 K HA 0.371 4.691 4.320 0.000 0.000 0.204 21 K C -0.140 176.294 176.600 -0.276 0.000 1.045 21 K CA -0.450 55.673 56.287 -0.273 0.000 1.074 21 K CB 0.624 32.936 32.500 -0.314 0.000 0.842 21 K HN 0.374 nan 8.250 nan 0.000 0.514 22 Y N 0.988 121.195 120.300 -0.155 0.000 2.300 22 Y HA 0.082 4.632 4.550 0.000 0.000 0.328 22 Y C -1.161 174.643 175.900 -0.160 0.000 1.270 22 Y CA -1.924 56.097 58.100 -0.132 0.000 1.352 22 Y CB 0.364 38.761 38.460 -0.105 0.000 1.286 22 Y HN -0.052 nan 8.280 nan 0.000 0.536 23 P HA -0.090 nan 4.420 nan 0.000 0.219 23 P C -0.739 176.512 177.300 -0.081 0.000 1.146 23 P CA 1.416 64.497 63.100 -0.030 0.000 0.808 23 P CB 0.282 31.982 31.700 -0.000 0.000 0.779 24 S N -3.885 111.762 115.700 -0.087 0.000 2.567 24 S HA 0.292 4.762 4.470 0.000 0.000 0.270 24 S C 0.130 174.627 174.600 -0.172 0.000 1.152 24 S CA -0.739 57.349 58.200 -0.186 0.000 0.835 24 S CB -0.120 63.044 63.200 -0.061 0.000 1.115 24 S HN -0.211 nan 8.310 nan 0.000 0.459 25 F N 1.506 121.477 119.950 0.036 0.000 2.269 25 F HA 0.020 4.547 4.527 0.000 0.000 0.301 25 F C 2.121 177.901 175.800 -0.034 0.000 1.082 25 F CA 1.122 59.124 58.000 0.003 0.000 1.360 25 F CB -0.479 38.529 39.000 0.014 0.000 1.041 25 F HN 0.610 nan 8.300 nan 0.000 0.512 26 D N 0.291 120.768 120.400 0.127 0.000 2.097 26 D HA -0.120 4.520 4.640 0.000 0.000 0.197 26 D C 2.509 178.810 176.300 0.002 0.000 0.984 26 D CA 1.266 55.303 54.000 0.061 0.000 0.826 26 D CB -0.312 40.519 40.800 0.051 0.000 0.973 26 D HN 0.268 nan 8.370 nan 0.000 0.460 27 I N 1.025 121.587 120.570 -0.012 0.000 2.226 27 I HA -0.263 3.907 4.170 0.000 0.000 0.245 27 I C 2.739 178.741 176.117 -0.192 0.000 1.100 27 I CA 0.908 62.186 61.300 -0.035 0.000 1.374 27 I CB -0.240 37.782 38.000 0.036 0.000 1.057 27 I HN -0.008 nan 8.210 nan 0.000 0.413 28 Q N 1.581 121.196 119.800 -0.308 0.000 2.050 28 Q HA -0.292 4.048 4.340 0.000 0.000 0.202 28 Q C 2.266 178.006 176.000 -0.432 0.000 0.980 28 Q CA 1.948 57.294 55.803 -0.760 0.000 0.840 28 Q CB -0.042 28.436 28.738 -0.434 0.000 0.898 28 Q HN 0.369 nan 8.270 nan 0.000 0.424 29 K N 0.379 120.678 120.400 -0.170 0.000 2.026 29 K HA -0.246 4.074 4.320 0.000 0.000 0.208 29 K C 1.990 178.546 176.600 -0.073 0.000 1.048 29 K CA 1.801 58.039 56.287 -0.081 0.000 0.929 29 K CB -0.153 32.343 32.500 -0.006 0.000 0.713 29 K HN 0.280 nan 8.250 nan 0.000 0.439 30 E N -0.292 119.867 120.200 -0.068 0.000 2.150 30 E HA -0.159 4.191 4.350 0.000 0.000 0.193 30 E C 1.712 178.281 176.600 -0.051 0.000 0.985 30 E CA 0.894 57.272 56.400 -0.037 0.000 0.814 30 E CB -0.081 29.607 29.700 -0.019 0.000 0.752 30 E HN 0.442 nan 8.360 nan 0.000 0.466 31 A N 0.465 123.214 122.820 -0.118 0.000 1.873 31 A HA -0.128 4.192 4.320 0.000 0.000 0.215 31 A C 2.401 179.938 177.584 -0.079 0.000 1.186 31 A CA 1.433 53.414 52.037 -0.093 0.000 0.616 31 A CB -0.745 18.156 19.000 -0.166 0.000 0.823 31 A HN 0.217 nan 8.150 nan 0.000 0.442 32 V N 0.005 119.828 119.914 -0.151 0.000 2.332 32 V HA -0.270 3.850 4.120 0.000 0.000 0.248 32 V C 3.043 179.135 176.094 -0.003 0.000 1.055 32 V CA 1.988 64.223 62.300 -0.109 0.000 1.038 32 V CB -1.311 30.392 31.823 -0.201 0.000 0.651 32 V HN 0.633 nan 8.190 nan 0.000 0.450 33 A N 0.736 123.571 122.820 0.024 0.000 1.845 33 A HA -0.176 4.144 4.320 0.000 0.000 0.215 33 A C 2.380 179.998 177.584 0.056 0.000 1.195 33 A CA 2.436 54.517 52.037 0.073 0.000 0.616 33 A CB -0.923 18.109 19.000 0.054 0.000 0.832 33 A HN 0.680 nan 8.150 nan 0.000 0.443 34 V N -0.835 119.098 119.914 0.032 0.000 2.720 34 V HA -0.164 3.956 4.120 0.000 0.000 0.256 34 V C 2.353 178.470 176.094 0.038 0.000 1.082 34 V CA 2.368 64.688 62.300 0.033 0.000 1.101 34 V CB -1.420 30.418 31.823 0.025 0.000 0.693 34 V HN 0.731 nan 8.190 nan 0.000 0.479 35 S N -0.011 115.711 115.700 0.038 0.000 2.453 35 S HA -0.150 4.320 4.470 0.000 0.000 0.231 35 S C 1.252 175.884 174.600 0.053 0.000 1.005 35 S CA 1.053 59.277 58.200 0.040 0.000 0.949 35 S CB -0.616 62.603 63.200 0.032 0.000 0.774 35 S HN 0.775 nan 8.310 nan 0.000 0.510 36 E N 0.357 120.600 120.200 0.072 0.000 3.286 36 E HA -0.181 4.169 4.350 0.000 0.000 0.292 36 E C -0.011 176.655 176.600 0.110 0.000 0.928 36 E CA 0.624 57.079 56.400 0.092 0.000 0.982 36 E CB -2.012 27.730 29.700 0.070 0.000 1.500 36 E HN 0.617 nan 8.360 nan 0.000 0.441 37 S N -0.206 115.553 115.700 0.098 0.000 2.573 37 S HA 0.020 4.491 4.470 0.000 0.000 0.277 37 S C 0.738 175.447 174.600 0.182 0.000 1.346 37 S CA 0.107 58.359 58.200 0.087 0.000 1.034 37 S CB 0.710 63.922 63.200 0.019 0.000 0.879 37 S HN 0.188 nan 8.310 nan 0.000 0.528 38 D N 2.028 122.527 120.400 0.165 0.000 2.454 38 D HA 0.261 4.901 4.640 0.000 0.000 0.214 38 D C -0.119 176.309 176.300 0.213 0.000 1.088 38 D CA 0.452 54.617 54.000 0.276 0.000 0.855 38 D CB 0.391 41.386 40.800 0.324 0.000 1.025 38 D HN 0.480 nan 8.370 nan 0.000 0.502 39 I N 2.033 122.608 120.570 0.009 0.000 2.389 39 I HA 0.273 4.443 4.170 0.000 0.000 0.288 39 I C -0.606 175.480 176.117 -0.053 0.000 0.999 39 I CA -0.505 60.750 61.300 -0.076 0.000 1.129 39 I CB 2.113 39.931 38.000 -0.303 0.000 1.288 39 I HN -0.374 nan 8.210 nan 0.000 0.444 40 L N 5.200 126.421 121.223 -0.002 0.000 2.346 40 L HA 0.593 4.933 4.340 0.000 0.000 0.276 40 L C 0.012 176.941 176.870 0.098 0.000 1.006 40 L CA -0.447 54.402 54.840 0.015 0.000 0.817 40 L CB 2.084 44.123 42.059 -0.033 0.000 1.272 40 L HN 0.501 nan 8.230 nan 0.000 0.421 41 T N 2.413 116.999 114.554 0.053 0.000 2.940 41 T HA 0.841 5.191 4.350 0.000 0.000 0.288 41 T C -1.105 173.644 174.700 0.082 0.000 1.033 41 T CA -0.319 61.728 62.100 -0.089 0.000 1.033 41 T CB 0.962 69.746 68.868 -0.140 0.000 1.079 41 T HN 0.392 nan 8.240 nan 0.000 0.496 42 F N 0.253 120.209 119.950 0.010 0.000 2.688 42 F HA 0.722 5.249 4.527 0.000 0.000 0.308 42 F C -0.557 175.281 175.800 0.064 0.000 1.117 42 F CA -1.666 56.363 58.000 0.048 0.000 0.976 42 F CB 0.721 39.808 39.000 0.144 0.000 1.291 42 F HN 0.611 nan 8.300 nan 0.000 0.439 43 A N 2.388 125.337 122.820 0.216 0.000 2.539 43 A HA 0.536 4.856 4.320 0.000 0.000 0.306 43 A C 0.754 178.512 177.584 0.290 0.000 1.392 43 A CA -0.330 51.792 52.037 0.141 0.000 1.060 43 A CB -0.184 18.852 19.000 0.060 0.000 1.134 43 A HN 0.885 nan 8.150 nan 0.000 0.542 44 V N 3.501 123.537 119.914 0.203 0.000 2.332 44 V HA -0.234 3.886 4.120 0.000 0.000 0.248 44 V C 2.788 178.925 176.094 0.072 0.000 1.055 44 V CA 2.190 64.621 62.300 0.218 0.000 1.038 44 V CB -0.679 31.246 31.823 0.170 0.000 0.651 44 V HN 0.961 nan 8.190 nan 0.000 0.450 45 R N 0.202 120.609 120.500 -0.155 0.000 2.249 45 R HA -0.083 4.257 4.340 0.000 0.000 0.230 45 R C 1.254 177.323 176.300 -0.384 0.000 1.121 45 R CA 0.982 56.688 56.100 -0.658 0.000 0.997 45 R CB -0.053 29.832 30.300 -0.691 0.000 0.867 45 R HN 0.492 nan 8.270 nan 0.000 0.465 49 I N -1.519 119.061 120.570 0.016 0.000 2.657 49 I HA 0.073 4.243 4.170 0.000 0.000 0.261 49 I C 1.804 177.989 176.117 0.114 0.000 1.212 49 I CA 1.116 62.450 61.300 0.058 0.000 1.453 49 I CB -0.428 37.621 38.000 0.080 0.000 1.092 49 I HN 0.045 nan 8.210 nan 0.000 0.452 50 F N 1.600 121.549 119.950 -0.002 0.000 2.582 50 F HA 0.338 4.865 4.527 0.000 0.000 0.290 50 F C 0.867 176.669 175.800 0.003 0.000 1.115 50 F CA -0.017 57.990 58.000 0.012 0.000 1.445 50 F CB 0.619 39.635 39.000 0.027 0.000 1.126 50 F HN 0.131 nan 8.300 nan 0.000 0.574 51 E N -0.565 119.679 120.200 0.072 0.000 2.415 51 E HA 0.377 4.728 4.350 0.000 0.000 0.302 51 E C 0.111 176.714 176.600 0.006 0.000 0.907 51 E CA 0.139 56.539 56.400 -0.001 0.000 0.798 51 E CB 1.473 31.220 29.700 0.077 0.000 1.315 51 E HN 0.082 nan 8.360 nan 0.000 0.396 52 A N 2.948 125.755 122.820 -0.022 0.000 2.084 52 A HA -0.161 4.159 4.320 0.000 0.000 0.221 52 A C 1.954 179.531 177.584 -0.012 0.000 1.161 52 A CA 2.003 54.028 52.037 -0.021 0.000 0.653 52 A CB -0.285 18.700 19.000 -0.026 0.000 0.802 52 A HN 0.472 nan 8.150 nan 0.000 0.457 53 S N -1.120 114.580 115.700 0.001 0.000 2.515 53 S HA 0.003 4.473 4.470 0.000 0.000 0.231 53 S C 0.872 175.481 174.600 0.016 0.000 0.987 53 S CA 0.224 58.430 58.200 0.011 0.000 0.936 53 S CB -0.236 62.976 63.200 0.019 0.000 0.766 53 S HN 0.721 nan 8.310 nan 0.000 0.528 54 Q N 1.850 121.655 119.800 0.008 0.000 2.214 54 Q HA 0.442 4.782 4.340 0.000 0.000 0.251 54 Q C -2.425 173.529 176.000 -0.076 0.000 0.936 54 Q CA -2.384 53.412 55.803 -0.012 0.000 0.894 54 Q CB 1.282 30.021 28.738 0.001 0.000 1.252 54 Q HN 0.286 nan 8.270 nan 0.000 0.448 55 P HA 0.040 nan 4.420 nan 0.000 0.277 55 P C -1.051 176.050 177.300 -0.331 0.000 1.271 55 P CA -0.430 62.600 63.100 -0.116 0.000 0.795 55 P CB 0.636 32.376 31.700 0.066 0.000 1.101 56 N N -0.078 118.485 118.700 -0.229 0.000 2.485 56 N HA 0.176 4.916 4.740 0.000 0.000 0.243 56 N C 0.270 175.698 175.510 -0.137 0.000 0.987 56 N CA -0.369 52.512 53.050 -0.282 0.000 0.940 56 N CB -0.404 37.948 38.487 -0.225 0.000 1.122 56 N HN 0.083 nan 8.380 nan 0.000 0.509 57 F N 2.186 122.184 119.950 0.079 0.000 2.494 57 F HA 0.035 4.562 4.527 0.000 0.000 0.298 57 F C 1.179 177.022 175.800 0.073 0.000 1.106 57 F CA 0.504 58.620 58.000 0.192 0.000 1.452 57 F CB -0.200 38.887 39.000 0.145 0.000 1.085 57 F HN 0.495 nan 8.300 nan 0.000 0.569 58 L N -0.322 120.906 121.223 0.007 0.000 2.791 58 L HA 0.186 4.526 4.340 0.000 0.000 0.239 58 L C 0.389 177.158 176.870 -0.168 0.000 1.203 58 L CA -0.125 54.652 54.840 -0.105 0.000 1.002 58 L CB -0.518 41.390 42.059 -0.252 0.000 1.295 58 L HN -0.005 nan 8.230 nan 0.000 0.504 59 E N 0.856 120.860 120.200 -0.327 0.000 2.398 59 E HA 0.058 4.408 4.350 0.000 0.000 0.263 59 E C 0.188 176.617 176.600 -0.286 0.000 1.046 59 E CA -0.059 56.072 56.400 -0.447 0.000 0.908 59 E CB 0.524 29.683 29.700 -0.901 0.000 0.963 59 E HN 0.220 nan 8.360 nan 0.000 0.431 60 Q N -0.909 118.781 119.800 -0.183 0.000 2.261 60 Q HA -0.250 4.090 4.340 0.000 0.000 0.155 60 Q C -0.138 175.847 176.000 -0.025 0.000 0.598 60 Q CA 0.893 56.648 55.803 -0.080 0.000 1.376 60 Q CB -1.343 27.370 28.738 -0.041 0.000 1.356 60 Q HN 0.532 nan 8.270 nan 0.000 0.947 61 L N 1.824 123.035 121.223 -0.021 0.000 2.371 61 L HA 0.259 4.599 4.340 0.000 0.000 0.272 61 L C 0.551 177.462 176.870 0.070 0.000 1.124 61 L CA -0.220 54.650 54.840 0.050 0.000 0.816 61 L CB 0.440 42.524 42.059 0.041 0.000 1.129 61 L HN -0.007 nan 8.230 nan 0.000 0.448 62 D N 3.274 123.751 120.400 0.129 0.000 2.479 62 D HA 0.153 4.793 4.640 0.000 0.000 0.218 62 D C 1.067 177.435 176.300 0.113 0.000 1.131 62 D CA -0.211 53.829 54.000 0.067 0.000 0.916 62 D CB 0.944 41.748 40.800 0.007 0.000 1.022 62 D HN 0.450 nan 8.370 nan 0.000 0.515 63 L N 2.302 123.596 121.223 0.118 0.000 2.261 63 L HA -0.195 4.145 4.340 0.000 0.000 0.216 63 L C 2.372 179.302 176.870 0.101 0.000 1.114 63 L CA 0.914 55.858 54.840 0.173 0.000 0.777 63 L CB -0.495 41.619 42.059 0.091 0.000 0.910 63 L HN 0.330 nan 8.230 nan 0.000 0.440 64 S N -0.714 114.991 115.700 0.008 0.000 2.515 64 S HA -0.105 4.365 4.470 0.000 0.000 0.231 64 S C 1.617 176.151 174.600 -0.110 0.000 0.987 64 S CA 0.458 58.642 58.200 -0.027 0.000 0.936 64 S CB -0.178 63.003 63.200 -0.032 0.000 0.766 64 S HN 0.454 nan 8.310 nan 0.000 0.528 65 K N -0.048 120.181 120.400 -0.285 0.000 2.404 65 K HA 0.239 4.559 4.320 0.000 0.000 0.194 65 K C -0.796 175.382 176.600 -0.703 0.000 1.023 65 K CA 0.180 56.133 56.287 -0.556 0.000 1.094 65 K CB 0.164 32.162 32.500 -0.838 0.000 0.841 65 K HN 0.472 nan 8.250 nan 0.000 0.523 66 Y N -1.042 119.300 120.300 0.070 0.000 2.638 66 Y HA 0.282 4.832 4.550 0.000 0.000 0.339 66 Y C 0.099 176.074 175.900 0.124 0.000 1.084 66 Y CA -1.311 56.848 58.100 0.097 0.000 1.068 66 Y CB 1.379 39.890 38.460 0.085 0.000 1.294 66 Y HN -0.354 nan 8.280 nan 0.000 0.480 67 T N 3.772 118.529 114.554 0.339 0.000 2.799 67 T HA 0.449 4.799 4.350 0.000 0.000 0.286 67 T C -0.764 174.071 174.700 0.225 0.000 0.973 67 T CA -0.596 61.669 62.100 0.276 0.000 1.035 67 T CB 0.236 69.330 68.868 0.377 0.000 0.932 67 T HN 0.179 nan 8.240 nan 0.000 0.469 68 L N 4.275 125.631 121.223 0.222 0.000 2.276 68 L HA 0.449 4.789 4.340 0.000 0.000 0.286 68 L C -0.013 176.929 176.870 0.120 0.000 1.061 68 L CA -0.531 54.468 54.840 0.264 0.000 0.807 68 L CB 0.759 43.044 42.059 0.378 0.000 1.177 68 L HN 0.519 nan 8.230 nan 0.000 0.429 69 L N 7.236 128.454 121.223 -0.010 0.000 2.581 69 L HA 0.487 4.827 4.340 0.000 0.000 0.241 69 L C -2.210 174.376 176.870 -0.474 0.000 1.265 69 L CA -1.541 53.202 54.840 -0.161 0.000 0.954 69 L CB 0.828 42.812 42.059 -0.126 0.000 1.269 69 L HN 0.304 nan 8.230 nan 0.000 0.475 70 P HA 0.114 nan 4.420 nan 0.000 0.267 70 P C -1.066 175.960 177.300 -0.457 0.000 1.200 70 P CA 0.089 62.598 63.100 -0.985 0.000 0.772 70 P CB 0.689 32.105 31.700 -0.473 0.000 0.855 71 N N -0.614 117.857 118.700 -0.381 0.000 2.402 71 N HA 0.370 5.110 4.740 0.000 0.000 0.294 71 N C 0.144 175.568 175.510 -0.144 0.000 1.203 71 N CA -0.762 52.162 53.050 -0.210 0.000 0.838 71 N CB 0.438 38.810 38.487 -0.192 0.000 1.306 71 N HN 0.278 nan 8.380 nan 0.000 0.510 72 T N -3.072 111.414 114.554 -0.114 0.000 3.273 72 T HA 0.472 4.822 4.350 0.000 0.000 0.254 72 T C 0.497 175.140 174.700 -0.095 0.000 1.002 72 T CA -0.632 61.410 62.100 -0.097 0.000 0.913 72 T CB -0.994 67.823 68.868 -0.084 0.000 1.056 72 T HN 0.767 nan 8.240 nan 0.000 0.576 73 A N 0.287 123.045 122.820 -0.104 0.000 2.567 73 A HA 0.529 4.849 4.320 0.000 0.000 0.240 73 A C 1.658 179.180 177.584 -0.104 0.000 1.053 73 A CA 0.427 52.404 52.037 -0.101 0.000 0.755 73 A CB -0.897 18.035 19.000 -0.113 0.000 0.978 73 A HN 1.522 nan 8.150 nan 0.000 0.507 74 G N 0.770 109.517 108.800 -0.087 0.000 2.307 74 G HA2 0.199 4.159 3.960 0.000 0.000 0.210 74 G HA3 0.199 4.159 3.960 0.000 0.000 0.210 74 G C 0.609 175.461 174.900 -0.079 0.000 1.005 74 G CA 0.251 45.294 45.100 -0.095 0.000 0.634 74 G HN 2.207 nan 8.290 nan 0.000 0.496 75 A N 0.599 123.375 122.820 -0.073 0.000 2.440 75 A HA 0.707 5.027 4.320 0.000 0.000 0.251 75 A C 1.250 178.820 177.584 -0.023 0.000 1.089 75 A CA 1.273 53.282 52.037 -0.046 0.000 0.779 75 A CB 0.641 19.614 19.000 -0.045 0.000 1.022 75 A HN 0.891 nan 8.150 nan 0.000 0.492 76 S N 0.042 115.735 115.700 -0.012 0.000 2.512 76 S HA 0.146 4.616 4.470 0.000 0.000 0.216 76 S C 0.775 175.374 174.600 -0.002 0.000 1.006 76 S CA 0.617 58.814 58.200 -0.004 0.000 0.915 76 S CB 0.108 63.309 63.200 0.000 0.000 0.824 76 S HN 1.101 nan 8.310 nan 0.000 0.497 77 T N -1.965 112.587 114.554 -0.003 0.000 2.865 77 T HA 0.778 5.128 4.350 0.000 0.000 0.294 77 T C 0.991 175.686 174.700 -0.008 0.000 1.119 77 T CA -0.211 61.888 62.100 -0.003 0.000 1.007 77 T CB 1.520 70.389 68.868 0.002 0.000 1.225 77 T HN -0.106 nan 8.240 nan 0.000 0.515 78 A N 0.472 123.286 122.820 -0.010 0.000 1.933 78 A HA 0.009 4.330 4.320 0.000 0.000 0.218 78 A C 2.012 179.585 177.584 -0.017 0.000 1.175 78 A CA 1.758 53.784 52.037 -0.018 0.000 0.628 78 A CB -1.104 17.886 19.000 -0.016 0.000 0.814 78 A HN 0.894 nan 8.150 nan 0.000 0.444 79 E N 0.419 120.615 120.200 -0.006 0.000 2.058 79 E HA -0.174 4.176 4.350 0.000 0.000 0.194 79 E C 1.934 178.537 176.600 0.006 0.000 0.997 79 E CA 1.667 58.067 56.400 0.001 0.000 0.801 79 E CB -0.307 29.399 29.700 0.010 0.000 0.746 79 E HN 0.770 nan 8.360 nan 0.000 0.450 80 E N 0.225 120.432 120.200 0.010 0.000 2.110 80 E HA -0.153 4.197 4.350 0.000 0.000 0.193 80 E C 2.064 178.664 176.600 -0.000 0.000 0.988 80 E CA 0.919 57.332 56.400 0.022 0.000 0.804 80 E CB -0.186 29.525 29.700 0.019 0.000 0.745 80 E HN 0.270 nan 8.360 nan 0.000 0.458 81 A N 1.168 123.973 122.820 -0.025 0.000 1.877 81 A HA -0.149 4.171 4.320 0.000 0.000 0.216 81 A C 2.539 180.077 177.584 -0.078 0.000 1.186 81 A CA 1.222 53.227 52.037 -0.053 0.000 0.620 81 A CB -0.722 18.244 19.000 -0.057 0.000 0.822 81 A HN 0.117 nan 8.150 nan 0.000 0.443 82 V N -0.098 119.772 119.914 -0.073 0.000 2.343 82 V HA -0.265 3.855 4.120 0.000 0.000 0.247 82 V C 2.645 178.704 176.094 -0.058 0.000 1.051 82 V CA 2.386 64.624 62.300 -0.103 0.000 1.036 82 V CB -0.828 30.958 31.823 -0.062 0.000 0.654 82 V HN 0.672 nan 8.190 nan 0.000 0.451 83 R N 0.062 120.563 120.500 0.001 0.000 2.081 83 R HA -0.106 4.234 4.340 0.000 0.000 0.235 83 R C 2.182 178.530 176.300 0.081 0.000 1.131 83 R CA 1.731 57.863 56.100 0.053 0.000 0.960 83 R CB -0.354 29.996 30.300 0.083 0.000 0.856 83 R HN 0.487 nan 8.270 nan 0.000 0.436 84 I N 0.449 121.055 120.570 0.061 0.000 2.226 84 I HA -0.239 3.931 4.170 0.000 0.000 0.245 84 I C 2.491 178.634 176.117 0.043 0.000 1.100 84 I CA 1.247 62.588 61.300 0.069 0.000 1.374 84 I CB -0.452 37.539 38.000 -0.015 0.000 1.057 84 I HN 0.320 nan 8.210 nan 0.000 0.413 85 A N 1.060 123.851 122.820 -0.050 0.000 1.883 85 A HA -0.225 4.095 4.320 0.000 0.000 0.217 85 A C 2.402 180.032 177.584 0.076 0.000 1.186 85 A CA 1.643 53.612 52.037 -0.113 0.000 0.624 85 A CB -0.622 18.086 19.000 -0.486 0.000 0.822 85 A HN 0.316 nan 8.150 nan 0.000 0.444 86 R N -1.156 119.397 120.500 0.088 0.000 2.091 86 R HA -0.136 4.205 4.340 0.000 0.000 0.238 86 R C 2.152 178.568 176.300 0.192 0.000 1.136 86 R CA 1.461 57.696 56.100 0.225 0.000 0.959 86 R CB -0.638 29.752 30.300 0.151 0.000 0.856 86 R HN 0.508 nan 8.270 nan 0.000 0.437 87 L N 0.916 122.232 121.223 0.154 0.000 1.989 87 L HA -0.141 4.199 4.340 0.000 0.000 0.211 87 L C 2.305 179.274 176.870 0.165 0.000 1.071 87 L CA 2.144 57.075 54.840 0.151 0.000 0.749 87 L CB -0.824 41.344 42.059 0.183 0.000 0.890 87 L HN 0.155 nan 8.230 nan 0.000 0.431 88 A N -0.590 122.342 122.820 0.185 0.000 1.917 88 A HA -0.330 3.991 4.320 0.000 0.000 0.219 88 A C 2.491 180.197 177.584 0.203 0.000 1.182 88 A CA 2.347 54.510 52.037 0.209 0.000 0.633 88 A CB -0.744 18.376 19.000 0.200 0.000 0.819 88 A HN 0.558 nan 8.150 nan 0.000 0.448 89 K N -0.645 119.891 120.400 0.228 0.000 2.057 89 K HA -0.039 4.282 4.320 0.000 0.000 0.206 89 K C 2.146 178.811 176.600 0.107 0.000 1.050 89 K CA 1.117 57.508 56.287 0.172 0.000 0.935 89 K CB -0.310 32.306 32.500 0.193 0.000 0.715 89 K HN 0.389 nan 8.250 nan 0.000 0.439 90 A N 0.246 123.133 122.820 0.112 0.000 2.019 90 A HA -0.078 4.242 4.320 0.000 0.000 0.219 90 A C 1.889 179.513 177.584 0.066 0.000 1.164 90 A CA 1.741 53.824 52.037 0.076 0.000 0.644 90 A CB -0.262 18.782 19.000 0.074 0.000 0.805 90 A HN 0.292 nan 8.150 nan 0.000 0.449 91 S N -1.229 114.523 115.700 0.086 0.000 2.603 91 S HA 0.331 4.801 4.470 0.000 0.000 0.220 91 S C 1.339 175.980 174.600 0.068 0.000 0.967 91 S CA 0.665 58.909 58.200 0.073 0.000 0.920 91 S CB -0.176 63.078 63.200 0.091 0.000 0.773 91 S HN 1.575 nan 8.310 nan 0.000 0.529 92 G N 1.557 110.401 108.800 0.074 0.000 2.221 92 G HA2 -0.239 3.721 3.960 0.000 0.000 0.265 92 G HA3 -0.239 3.721 3.960 0.000 0.000 0.265 92 G C 0.129 175.086 174.900 0.095 0.000 1.041 92 G CA 0.119 45.259 45.100 0.066 0.000 0.807 92 G HN 0.536 nan 8.290 nan 0.000 0.502 93 L N -0.394 120.917 121.223 0.147 0.000 3.168 93 L HA 0.478 4.818 4.340 0.000 0.000 0.277 93 L C 0.454 177.503 176.870 0.299 0.000 1.308 93 L CA -0.535 54.443 54.840 0.230 0.000 0.976 93 L CB 0.871 43.086 42.059 0.261 0.000 1.383 93 L HN 0.321 nan 8.230 nan 0.000 0.572 94 C N -0.077 119.342 119.300 0.197 0.000 2.727 94 C HA 0.490 4.950 4.460 0.000 0.000 0.369 94 C C -0.559 174.500 174.990 0.114 0.000 1.067 94 C CA -0.545 58.578 59.018 0.174 0.000 1.273 94 C CB 0.746 28.611 27.740 0.209 0.000 1.778 94 C HN 0.404 nan 8.230 nan 0.000 0.467 98 K N 7.403 127.763 120.400 -0.066 0.000 2.267 98 K HA 0.629 4.949 4.320 0.000 0.000 0.282 98 K C -1.386 175.183 176.600 -0.052 0.000 1.078 98 K CA -0.515 55.739 56.287 -0.056 0.000 0.903 98 K CB 0.892 33.334 32.500 -0.095 0.000 1.111 98 K HN 0.499 nan 8.250 nan 0.000 0.475 99 V N 4.738 124.642 119.914 -0.017 0.000 2.427 99 V HA 0.145 4.265 4.120 0.000 0.000 0.268 99 V C -0.015 176.102 176.094 0.039 0.000 1.046 99 V CA -0.146 62.144 62.300 -0.016 0.000 0.970 99 V CB 0.718 32.531 31.823 -0.017 0.000 1.001 99 V HN 0.830 nan 8.190 nan 0.000 0.476 100 E N 4.322 124.534 120.200 0.021 0.000 2.255 100 E HA 0.522 4.872 4.350 0.000 0.000 0.256 100 E C -1.776 174.851 176.600 0.046 0.000 0.887 100 E CA -0.425 56.023 56.400 0.080 0.000 0.782 100 E CB 1.985 31.677 29.700 -0.014 0.000 1.214 100 E HN 0.479 nan 8.360 nan 0.000 0.417 101 V N 6.723 126.682 119.914 0.075 0.000 2.305 101 V HA 0.331 4.451 4.120 0.000 0.000 0.275 101 V C 0.162 176.288 176.094 0.053 0.000 1.020 101 V CA -0.601 61.719 62.300 0.034 0.000 0.811 101 V CB 0.823 32.652 31.823 0.009 0.000 1.031 101 V HN 0.708 nan 8.190 nan 0.000 0.439 102 I N 3.325 123.924 120.570 0.049 0.000 2.556 102 I HA 0.279 4.449 4.170 0.000 0.000 0.284 102 I C 1.443 177.575 176.117 0.025 0.000 1.114 102 I CA 0.573 61.906 61.300 0.054 0.000 1.418 102 I CB 1.190 39.211 38.000 0.035 0.000 1.394 102 I HN 0.682 nan 8.210 nan 0.000 0.552 103 G N 4.948 113.761 108.800 0.022 0.000 3.192 103 G HA2 0.098 4.058 3.960 0.000 0.000 0.239 103 G HA3 0.098 4.058 3.960 0.000 0.000 0.239 103 G C -0.150 174.754 174.900 0.006 0.000 1.084 103 G CA 0.089 45.194 45.100 0.008 0.000 0.784 103 G HN 0.607 nan 8.290 nan 0.000 0.540 104 C N 1.428 120.734 119.300 0.011 0.000 2.446 104 C HA 0.590 5.050 4.460 0.000 0.000 0.329 104 C C 1.824 176.818 174.990 0.007 0.000 1.166 104 C CA -0.022 59.000 59.018 0.007 0.000 1.341 104 C CB 0.834 28.578 27.740 0.007 0.000 1.970 104 C HN 0.314 nan 8.230 nan 0.000 0.452 105 S N 4.356 120.058 115.700 0.003 0.000 2.481 105 S HA -0.095 4.375 4.470 0.000 0.000 0.231 105 S C 1.788 176.387 174.600 -0.002 0.000 0.996 105 S CA 0.758 58.957 58.200 -0.000 0.000 0.942 105 S CB -0.234 62.966 63.200 -0.001 0.000 0.768 105 S HN 0.894 nan 8.310 nan 0.000 0.520 106 R N 1.383 121.883 120.500 -0.000 0.000 2.064 106 R HA 0.018 4.358 4.340 0.000 0.000 0.221 106 R C 2.353 178.653 176.300 0.000 0.000 1.136 106 R CA 1.517 57.616 56.100 -0.001 0.000 0.980 106 R CB -0.301 29.998 30.300 -0.001 0.000 0.876 106 R HN 0.591 nan 8.270 nan 0.000 0.437 107 S N -0.201 115.502 115.700 0.005 0.000 2.492 107 S HA 0.127 4.597 4.470 0.000 0.000 0.218 107 S C 1.170 175.781 174.600 0.019 0.000 1.016 107 S CA 0.264 58.470 58.200 0.010 0.000 0.916 107 S CB 0.148 63.355 63.200 0.011 0.000 0.791 107 S HN 0.455 nan 8.310 nan 0.000 0.513 108 L N -0.139 121.095 121.223 0.020 0.000 4.496 108 L HA -0.146 4.194 4.340 0.000 0.000 0.419 108 L C -0.250 176.668 176.870 0.079 0.000 1.139 108 L CA -0.107 54.752 54.840 0.031 0.000 0.975 108 L CB -2.046 40.020 42.059 0.011 0.000 2.099 108 L HN 0.401 nan 8.230 nan 0.000 0.818 109 L N 2.033 123.294 121.223 0.064 0.000 2.439 109 L HA 0.292 4.632 4.340 0.000 0.000 0.269 109 L C -1.262 175.643 176.870 0.059 0.000 1.179 109 L CA -1.338 53.543 54.840 0.069 0.000 0.828 109 L CB 0.329 42.400 42.059 0.018 0.000 1.106 109 L HN -0.151 nan 8.230 nan 0.000 0.467 110 P HA -0.016 nan 4.420 nan 0.000 0.274 110 P C -1.177 176.098 177.300 -0.043 0.000 1.231 110 P CA -0.347 62.742 63.100 -0.017 0.000 0.790 110 P CB 0.843 32.418 31.700 -0.209 0.000 0.951 111 D N 3.355 123.742 120.400 -0.022 0.000 2.339 111 D HA 0.097 4.737 4.640 0.000 0.000 0.241 111 D C -1.238 175.038 176.300 -0.041 0.000 1.183 111 D CA -2.271 51.713 54.000 -0.026 0.000 0.859 111 D CB 0.986 41.778 40.800 -0.012 0.000 1.067 111 D HN 0.182 nan 8.370 nan 0.000 0.484 112 P HA -0.145 nan 4.420 nan 0.000 0.216 112 P C 1.595 178.871 177.300 -0.039 0.000 1.153 112 P CA 0.512 63.579 63.100 -0.054 0.000 0.848 112 P CB 0.520 32.188 31.700 -0.053 0.000 0.787 113 V N 1.267 121.163 119.914 -0.030 0.000 2.307 113 V HA -0.175 3.945 4.120 0.000 0.000 0.245 113 V C 2.724 178.805 176.094 -0.021 0.000 1.045 113 V CA 1.915 64.201 62.300 -0.023 0.000 1.024 113 V CB -1.200 30.611 31.823 -0.018 0.000 0.651 113 V HN 0.071 nan 8.190 nan 0.000 0.449 114 E N 0.131 120.319 120.200 -0.019 0.000 2.150 114 E HA -0.143 4.207 4.350 0.000 0.000 0.193 114 E C 2.314 178.902 176.600 -0.020 0.000 0.985 114 E CA 1.633 58.023 56.400 -0.017 0.000 0.814 114 E CB -0.562 29.131 29.700 -0.012 0.000 0.752 114 E HN 0.590 nan 8.360 nan 0.000 0.466 115 T N 1.807 116.346 114.554 -0.025 0.000 2.777 115 T HA -0.099 4.251 4.350 0.000 0.000 0.266 115 T C 1.817 176.500 174.700 -0.028 0.000 1.040 115 T CA 0.468 62.552 62.100 -0.027 0.000 1.141 115 T CB -0.125 68.719 68.868 -0.041 0.000 0.868 115 T HN -0.008 nan 8.240 nan 0.000 0.444 116 L N 1.465 122.670 121.223 -0.029 0.000 2.017 116 L HA 0.007 4.348 4.340 0.000 0.000 0.208 116 L C 2.394 179.252 176.870 -0.020 0.000 1.073 116 L CA 1.745 56.569 54.840 -0.026 0.000 0.745 116 L CB -0.829 41.214 42.059 -0.026 0.000 0.894 116 L HN 0.185 nan 8.230 nan 0.000 0.432 117 K N -0.966 119.423 120.400 -0.019 0.000 2.026 117 K HA -0.161 4.159 4.320 0.000 0.000 0.208 117 K C 1.995 178.584 176.600 -0.018 0.000 1.048 117 K CA 1.417 57.695 56.287 -0.015 0.000 0.929 117 K CB -0.086 32.406 32.500 -0.013 0.000 0.713 117 K HN 0.291 nan 8.250 nan 0.000 0.439 118 A N 0.491 123.296 122.820 -0.025 0.000 1.933 118 A HA -0.116 4.204 4.320 0.000 0.000 0.218 118 A C 2.151 179.710 177.584 -0.041 0.000 1.175 118 A CA 1.963 53.977 52.037 -0.038 0.000 0.628 118 A CB -0.565 18.409 19.000 -0.044 0.000 0.814 118 A HN 0.365 nan 8.150 nan 0.000 0.444 119 S N -0.660 115.023 115.700 -0.027 0.000 2.368 119 S HA -0.181 4.289 4.470 0.000 0.000 0.225 119 S C 1.963 176.563 174.600 0.000 0.000 1.030 119 S CA 1.383 59.575 58.200 -0.014 0.000 0.999 119 S CB -0.285 62.910 63.200 -0.009 0.000 0.844 119 S HN 0.755 nan 8.310 nan 0.000 0.459 120 E N 0.806 121.005 120.200 -0.003 0.000 2.051 120 E HA -0.263 4.087 4.350 0.000 0.000 0.192 120 E C 2.217 178.827 176.600 0.017 0.000 0.991 120 E CA 1.260 57.664 56.400 0.007 0.000 0.799 120 E CB -0.128 29.572 29.700 0.001 0.000 0.748 120 E HN 0.328 nan 8.360 nan 0.000 0.449 121 Q N 0.752 120.556 119.800 0.005 0.000 2.050 121 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 121 Q C 2.203 178.218 176.000 0.025 0.000 0.980 121 Q CA 1.567 57.377 55.803 0.011 0.000 0.840 121 Q CB -0.345 28.389 28.738 -0.007 0.000 0.898 121 Q HN 0.399 nan 8.270 nan 0.000 0.424 122 L N -0.357 120.856 121.223 -0.016 0.000 2.083 122 L HA -0.165 4.175 4.340 0.000 0.000 0.209 122 L C 2.344 179.316 176.870 0.170 0.000 1.083 122 L CA 0.833 55.658 54.840 -0.026 0.000 0.752 122 L CB -0.422 41.512 42.059 -0.210 0.000 0.899 122 L HN 0.282 nan 8.230 nan 0.000 0.433 123 L N -0.374 120.926 121.223 0.129 0.000 2.083 123 L HA -0.231 4.109 4.340 0.000 0.000 0.209 123 L C 2.612 179.570 176.870 0.146 0.000 1.083 123 L CA 1.298 56.235 54.840 0.162 0.000 0.752 123 L CB -0.411 41.708 42.059 0.101 0.000 0.899 123 L HN 0.345 nan 8.230 nan 0.000 0.433 124 E N 0.561 120.826 120.200 0.110 0.000 2.110 124 E HA -0.231 4.119 4.350 0.000 0.000 0.193 124 E C 1.435 178.106 176.600 0.119 0.000 0.988 124 E CA 1.069 57.524 56.400 0.092 0.000 0.804 124 E CB 0.135 29.875 29.700 0.065 0.000 0.745 124 E HN 0.501 nan 8.360 nan 0.000 0.458 125 E N -0.942 119.367 120.200 0.182 0.000 2.463 125 E HA 0.070 4.420 4.350 0.000 0.000 0.191 125 E C 0.609 177.342 176.600 0.222 0.000 1.083 125 E CA 0.276 56.816 56.400 0.235 0.000 0.872 125 E CB 0.392 30.297 29.700 0.342 0.000 0.966 125 E HN 0.476 nan 8.360 nan 0.000 0.491 126 G N 0.997 109.903 108.800 0.176 0.000 2.136 126 G HA2 -0.287 3.673 3.960 0.000 0.000 0.242 126 G HA3 -0.287 3.673 3.960 0.000 0.000 0.242 126 G C -0.064 174.841 174.900 0.008 0.000 0.989 126 G CA -0.207 44.930 45.100 0.063 0.000 0.682 126 G HN 0.185 nan 8.290 nan 0.000 0.522 127 F N 0.151 120.127 119.950 0.043 0.000 2.370 127 F HA 0.616 5.143 4.527 0.000 0.000 0.324 127 F C 1.050 176.862 175.800 0.020 0.000 1.116 127 F CA -1.202 56.814 58.000 0.027 0.000 1.123 127 F CB 0.704 39.724 39.000 0.034 0.000 1.238 127 F HN -0.108 nan 8.300 nan 0.000 0.536 128 I N 3.422 124.063 120.570 0.118 0.000 2.312 128 I HA 0.182 4.352 4.170 0.000 0.000 0.291 128 I C -0.335 175.870 176.117 0.147 0.000 1.031 128 I CA -0.329 60.888 61.300 -0.139 0.000 1.293 128 I CB 0.496 38.356 38.000 -0.235 0.000 1.403 128 I HN 0.117 nan 8.210 nan 0.000 0.484 129 V N 8.209 128.338 119.914 0.358 0.000 2.435 129 V HA 0.410 4.530 4.120 0.000 0.000 0.290 129 V C -0.153 176.054 176.094 0.189 0.000 1.030 129 V CA -0.633 61.810 62.300 0.238 0.000 0.881 129 V CB 1.979 33.914 31.823 0.186 0.000 0.983 129 V HN 0.370 nan 8.190 nan 0.000 0.445 130 L N 7.817 129.101 121.223 0.101 0.000 2.401 130 L HA 0.482 4.822 4.340 0.000 0.000 0.263 130 L C -2.416 174.482 176.870 0.046 0.000 1.004 130 L CA -1.262 53.620 54.840 0.070 0.000 0.881 130 L CB 1.915 44.004 42.059 0.050 0.000 1.219 130 L HN 0.436 nan 8.230 nan 0.000 0.441 131 P HA 0.101 nan 4.420 nan 0.000 0.285 131 P C -1.214 176.123 177.300 0.061 0.000 1.259 131 P CA -0.438 62.683 63.100 0.035 0.000 0.794 131 P CB 0.993 32.694 31.700 0.002 0.000 0.940 132 Y N 3.066 123.344 120.300 -0.038 0.000 2.335 132 Y HA 0.483 5.033 4.550 0.000 0.000 0.331 132 Y C -0.001 175.879 175.900 -0.035 0.000 1.094 132 Y CA 0.427 58.503 58.100 -0.040 0.000 1.253 132 Y CB 0.709 39.141 38.460 -0.048 0.000 1.203 132 Y HN 0.433 nan 8.280 nan 0.000 0.508 133 T N 3.396 117.590 114.554 -0.599 0.000 2.778 133 T HA 0.585 4.935 4.350 0.000 0.000 0.293 133 T C -0.486 173.873 174.700 -0.567 0.000 1.144 133 T CA -0.163 61.616 62.100 -0.534 0.000 1.010 133 T CB 0.505 69.234 68.868 -0.231 0.000 1.325 133 T HN 0.833 nan 8.240 nan 0.000 0.515 134 S N 0.409 115.906 115.700 -0.339 0.000 2.646 134 S HA 0.348 4.818 4.470 0.000 0.000 0.273 134 S C 0.242 174.762 174.600 -0.134 0.000 1.168 134 S CA 0.135 58.203 58.200 -0.220 0.000 1.013 134 S CB 0.243 63.356 63.200 -0.146 0.000 1.098 134 S HN 0.803 nan 8.310 nan 0.000 0.544 135 D N -1.094 119.259 120.400 -0.078 0.000 2.395 135 D HA 0.136 4.776 4.640 0.000 0.000 0.226 135 D C -0.310 175.977 176.300 -0.023 0.000 1.146 135 D CA -0.399 53.575 54.000 -0.043 0.000 0.830 135 D CB -0.530 40.255 40.800 -0.025 0.000 0.958 135 D HN 0.473 nan 8.370 nan 0.000 0.501 136 D N 0.993 121.368 120.400 -0.041 0.000 2.358 136 D HA -0.039 4.601 4.640 0.000 0.000 0.258 136 D C 1.366 177.652 176.300 -0.024 0.000 1.223 136 D CA -0.168 53.813 54.000 -0.031 0.000 0.886 136 D CB 1.627 42.399 40.800 -0.046 0.000 1.120 136 D HN -0.135 nan 8.370 nan 0.000 0.482 137 V N 4.410 124.320 119.914 -0.006 0.000 2.255 137 V HA -0.250 3.870 4.120 0.000 0.000 0.247 137 V C 2.478 178.555 176.094 -0.028 0.000 1.051 137 V CA 1.268 63.568 62.300 0.000 0.000 1.018 137 V CB -0.374 31.449 31.823 0.001 0.000 0.641 137 V HN 0.556 nan 8.190 nan 0.000 0.445 138 V N -0.231 119.655 119.914 -0.047 0.000 2.515 138 V HA -0.190 3.930 4.120 0.000 0.000 0.250 138 V C 2.337 178.406 176.094 -0.041 0.000 1.058 138 V CA 1.676 63.947 62.300 -0.049 0.000 1.064 138 V CB -0.611 31.179 31.823 -0.055 0.000 0.675 138 V HN 0.516 nan 8.190 nan 0.000 0.461 139 L N 1.391 122.588 121.223 -0.042 0.000 2.042 139 L HA -0.111 4.229 4.340 0.000 0.000 0.210 139 L C 2.476 179.319 176.870 -0.045 0.000 1.076 139 L CA 2.376 57.188 54.840 -0.046 0.000 0.749 139 L CB -0.967 41.059 42.059 -0.055 0.000 0.893 139 L HN 0.211 nan 8.230 nan 0.000 0.432 140 A N -0.422 122.373 122.820 -0.042 0.000 1.908 140 A HA -0.270 4.050 4.320 0.000 0.000 0.218 140 A C 2.578 180.144 177.584 -0.029 0.000 1.181 140 A CA 1.955 53.970 52.037 -0.037 0.000 0.627 140 A CB -0.681 18.303 19.000 -0.027 0.000 0.818 140 A HN 0.535 nan 8.150 nan 0.000 0.445 141 R N -0.617 119.867 120.500 -0.027 0.000 2.090 141 R HA -0.102 4.238 4.340 0.000 0.000 0.228 141 R C 1.788 178.071 176.300 -0.028 0.000 1.110 141 R CA 1.224 57.309 56.100 -0.025 0.000 0.973 141 R CB -0.083 30.202 30.300 -0.025 0.000 0.869 141 R HN 0.283 nan 8.270 nan 0.000 0.440 142 K N 0.771 121.152 120.400 -0.031 0.000 2.057 142 K HA -0.144 4.176 4.320 0.000 0.000 0.207 142 K C 2.112 178.694 176.600 -0.030 0.000 1.049 142 K CA 1.092 57.361 56.287 -0.030 0.000 0.931 142 K CB -0.439 32.042 32.500 -0.031 0.000 0.714 142 K HN 0.270 nan 8.250 nan 0.000 0.440 143 L N 1.113 122.316 121.223 -0.033 0.000 2.017 143 L HA -0.180 4.160 4.340 0.000 0.000 0.208 143 L C 2.424 179.273 176.870 -0.034 0.000 1.073 143 L CA 1.345 56.165 54.840 -0.033 0.000 0.745 143 L CB -0.363 41.675 42.059 -0.036 0.000 0.894 143 L HN 0.249 nan 8.230 nan 0.000 0.432 144 E N 0.017 120.197 120.200 -0.033 0.000 2.085 144 E HA -0.251 4.099 4.350 0.000 0.000 0.194 144 E C 1.933 178.507 176.600 -0.042 0.000 0.994 144 E CA 1.299 57.677 56.400 -0.037 0.000 0.801 144 E CB -0.090 29.594 29.700 -0.027 0.000 0.743 144 E HN 0.538 nan 8.360 nan 0.000 0.453 145 E N 0.360 120.540 120.200 -0.033 0.000 2.409 145 E HA -0.116 4.234 4.350 0.000 0.000 0.198 145 E C 1.836 178.417 176.600 -0.032 0.000 1.024 145 E CA 0.282 56.663 56.400 -0.030 0.000 0.861 145 E CB 0.041 29.726 29.700 -0.024 0.000 0.788 145 E HN 0.295 nan 8.360 nan 0.000 0.521 146 L N -0.612 120.590 121.223 -0.035 0.000 2.418 146 L HA 0.067 4.407 4.340 0.000 0.000 0.218 146 L C 1.386 178.230 176.870 -0.044 0.000 1.125 146 L CA 0.578 55.400 54.840 -0.031 0.000 0.835 146 L CB 0.164 42.208 42.059 -0.025 0.000 0.953 146 L HN 0.305 nan 8.230 nan 0.000 0.454 147 G N 0.279 109.036 108.800 -0.072 0.000 2.138 147 G HA2 -0.214 3.746 3.960 0.000 0.000 0.193 147 G HA3 -0.214 3.746 3.960 0.000 0.000 0.193 147 G C 0.280 175.034 174.900 -0.243 0.000 0.998 147 G CA -0.008 45.017 45.100 -0.125 0.000 0.668 147 G HN 0.146 nan 8.290 nan 0.000 0.516 148 V N -2.568 117.242 119.914 -0.173 0.000 3.237 148 V HA 0.571 4.691 4.120 0.000 0.000 0.305 148 V C 1.373 177.287 176.094 -0.299 0.000 1.096 148 V CA 0.923 63.119 62.300 -0.173 0.000 1.130 148 V CB 0.597 32.400 31.823 -0.034 0.000 1.048 148 V HN 0.275 nan 8.190 nan 0.000 0.484 149 H N 1.308 120.402 119.070 0.040 0.000 2.575 149 H HA 0.755 5.311 4.556 0.000 0.000 0.267 149 H C 0.581 175.935 175.328 0.043 0.000 0.966 149 H CA 0.869 56.945 56.048 0.046 0.000 1.165 149 H CB 0.481 30.281 29.762 0.062 0.000 1.433 149 H HN 1.111 nan 8.280 nan 0.000 0.544 150 A N 0.561 123.445 122.820 0.107 0.000 2.597 150 A HA 0.555 4.875 4.320 0.000 0.000 0.292 150 A C -1.077 176.529 177.584 0.037 0.000 1.057 150 A CA -0.846 51.232 52.037 0.068 0.000 0.674 150 A CB 0.735 19.780 19.000 0.076 0.000 1.278 150 A HN 0.223 nan 8.150 nan 0.000 0.416 154 G N 0.200 109.014 108.800 0.023 0.000 2.415 154 G HA2 0.473 4.433 3.960 0.000 0.000 0.269 154 G HA3 0.473 4.433 3.960 0.000 0.000 0.269 154 G C 0.843 175.771 174.900 0.046 0.000 1.209 154 G CA -0.043 45.144 45.100 0.145 0.000 0.835 154 G HN 0.661 nan 8.290 nan 0.000 0.534 155 A N 1.569 124.412 122.820 0.038 0.000 1.929 155 A HA 0.353 4.673 4.320 0.000 0.000 0.216 155 A C 1.646 179.237 177.584 0.013 0.000 1.176 155 A CA 1.787 53.826 52.037 0.004 0.000 0.628 155 A CB -0.310 18.690 19.000 0.000 0.000 0.816 155 A HN 1.645 nan 8.150 nan 0.000 0.444 156 S N -3.122 112.597 115.700 0.031 0.000 2.661 156 S HA 0.581 5.051 4.470 0.000 0.000 0.268 156 S C -3.407 171.222 174.600 0.049 0.000 1.162 156 S CA -1.473 56.745 58.200 0.029 0.000 0.817 156 S CB 0.671 63.883 63.200 0.020 0.000 1.141 156 S HN -0.052 nan 8.310 nan 0.000 0.477 157 P HA 0.263 nan 4.420 nan 0.000 0.267 157 P C -0.464 176.854 177.300 0.029 0.000 1.200 157 P CA -0.206 62.924 63.100 0.051 0.000 0.772 157 P CB 0.067 31.784 31.700 0.028 0.000 0.855 158 I N 1.818 122.402 120.570 0.023 0.000 2.821 158 I HA -0.067 4.103 4.170 0.000 0.000 0.294 158 I C 1.657 177.746 176.117 -0.046 0.000 1.210 158 I CA 1.276 62.550 61.300 -0.044 0.000 1.430 158 I CB -0.733 37.211 38.000 -0.093 0.000 1.356 158 I HN 0.743 nan 8.210 nan 0.000 0.563 159 G N 4.049 112.813 108.800 -0.060 0.000 2.175 159 G HA2 -0.362 3.598 3.960 0.000 0.000 0.265 159 G HA3 -0.362 3.598 3.960 0.000 0.000 0.265 159 G C 1.091 175.968 174.900 -0.039 0.000 0.979 159 G CA 0.788 45.853 45.100 -0.058 0.000 0.663 159 G HN 0.793 nan 8.290 nan 0.000 0.533 160 S N -0.526 115.159 115.700 -0.025 0.000 2.406 160 S HA 0.317 4.787 4.470 0.000 0.000 0.228 160 S C 2.487 177.078 174.600 -0.016 0.000 1.020 160 S CA 1.579 59.770 58.200 -0.015 0.000 0.965 160 S CB -0.309 62.889 63.200 -0.004 0.000 0.798 160 S HN 2.367 nan 8.310 nan 0.000 0.488 161 G N 1.068 109.858 108.800 -0.018 0.000 2.166 161 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 161 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 161 G C 0.634 175.532 174.900 -0.004 0.000 0.986 161 G CA 0.634 45.725 45.100 -0.016 0.000 0.683 161 G HN 0.616 nan 8.290 nan 0.000 0.527 162 Q N -0.317 119.484 119.800 0.002 0.000 2.425 162 Q HA 0.372 4.712 4.340 0.000 0.000 0.204 162 Q C 1.831 177.844 176.000 0.023 0.000 0.933 162 Q CA 0.589 56.398 55.803 0.011 0.000 0.939 162 Q CB 0.373 29.117 28.738 0.011 0.000 1.044 162 Q HN 1.595 nan 8.270 nan 0.000 0.513 163 G N 2.140 110.954 108.800 0.024 0.000 2.593 163 G HA2 -0.303 3.657 3.960 0.000 0.000 0.237 163 G HA3 -0.303 3.657 3.960 0.000 0.000 0.237 163 G C -0.426 174.498 174.900 0.040 0.000 1.312 163 G CA -0.323 44.802 45.100 0.041 0.000 0.896 163 G HN 0.367 nan 8.290 nan 0.000 0.574 164 I N 1.594 122.200 120.570 0.060 0.000 2.363 164 I HA 0.396 4.566 4.170 0.000 0.000 0.292 164 I C 1.406 177.548 176.117 0.042 0.000 1.075 164 I CA -0.667 60.645 61.300 0.020 0.000 1.333 164 I CB 0.092 38.054 38.000 -0.063 0.000 1.415 164 I HN 0.524 nan 8.210 nan 0.000 0.502 165 L N 6.756 127.991 121.223 0.020 0.000 2.307 165 L HA 0.140 4.480 4.340 0.000 0.000 0.211 165 L C 0.701 177.583 176.870 0.019 0.000 1.099 165 L CA 0.343 55.198 54.840 0.025 0.000 0.816 165 L CB -0.303 41.767 42.059 0.017 0.000 0.952 165 L HN 0.637 nan 8.230 nan 0.000 0.455 166 N N -0.155 118.544 118.700 -0.003 0.000 2.790 166 N HA 0.155 4.895 4.740 0.000 0.000 0.256 166 N C -1.949 173.530 175.510 -0.051 0.000 1.409 166 N CA -1.539 51.505 53.050 -0.009 0.000 0.799 166 N CB 1.117 39.605 38.487 0.001 0.000 1.170 166 N HN -0.126 nan 8.380 nan 0.000 0.507 167 P HA -0.151 nan 4.420 nan 0.000 0.218 167 P C 1.620 178.816 177.300 -0.173 0.000 1.149 167 P CA 0.421 63.419 63.100 -0.170 0.000 0.817 167 P CB 0.782 32.399 31.700 -0.139 0.000 0.785 168 L N 0.748 121.890 121.223 -0.135 0.000 1.994 168 L HA -0.143 4.198 4.340 0.000 0.000 0.208 168 L C 1.999 178.702 176.870 -0.278 0.000 1.071 168 L CA 2.102 56.794 54.840 -0.247 0.000 0.745 168 L CB -1.723 40.258 42.059 -0.131 0.000 0.892 168 L HN -0.173 nan 8.230 nan 0.000 0.431 169 N N -0.564 118.116 118.700 -0.033 0.000 2.104 169 N HA -0.203 4.537 4.740 0.000 0.000 0.190 169 N C 1.703 177.232 175.510 0.033 0.000 1.024 169 N CA 1.610 54.730 53.050 0.116 0.000 0.853 169 N CB -0.587 37.954 38.487 0.089 0.000 1.008 169 N HN 0.345 nan 8.380 nan 0.000 0.424 170 L N 0.515 121.700 121.223 -0.062 0.000 2.083 170 L HA -0.045 4.295 4.340 0.000 0.000 0.209 170 L C 1.947 178.754 176.870 -0.105 0.000 1.083 170 L CA 1.541 56.330 54.840 -0.086 0.000 0.752 170 L CB -0.856 41.118 42.059 -0.141 0.000 0.899 170 L HN 0.029 nan 8.230 nan 0.000 0.433 171 S N -0.743 114.844 115.700 -0.188 0.000 2.370 171 S HA -0.146 4.324 4.470 0.000 0.000 0.226 171 S C 1.735 176.253 174.600 -0.136 0.000 1.033 171 S CA 1.561 59.630 58.200 -0.218 0.000 1.011 171 S CB -0.487 62.507 63.200 -0.344 0.000 0.852 171 S HN 0.455 nan 8.310 nan 0.000 0.457 172 F N 1.483 121.415 119.950 -0.029 0.000 2.134 172 F HA 0.023 4.550 4.527 0.000 0.000 0.299 172 F C 2.065 177.850 175.800 -0.026 0.000 1.097 172 F CA 0.260 58.247 58.000 -0.021 0.000 1.264 172 F CB -0.806 38.182 39.000 -0.021 0.000 1.001 172 F HN 0.160 nan 8.300 nan 0.000 0.479 173 I N 0.534 121.197 120.570 0.156 0.000 2.226 173 I HA -0.302 3.868 4.170 0.000 0.000 0.245 173 I C 2.418 178.554 176.117 0.033 0.000 1.100 173 I CA 1.491 62.831 61.300 0.067 0.000 1.374 173 I CB -0.545 37.469 38.000 0.024 0.000 1.057 173 I HN 0.135 nan 8.210 nan 0.000 0.413 174 I N -1.126 119.448 120.570 0.006 0.000 2.286 174 I HA -0.193 3.977 4.170 0.000 0.000 0.245 174 I C 2.042 178.168 176.117 0.016 0.000 1.104 174 I CA 1.590 62.880 61.300 -0.015 0.000 1.397 174 I CB -0.807 37.154 38.000 -0.065 0.000 1.072 174 I HN 0.170 nan 8.210 nan 0.000 0.417 175 E N 1.163 121.387 120.200 0.041 0.000 2.268 175 E HA -0.212 4.138 4.350 0.000 0.000 0.195 175 E C 2.209 178.849 176.600 0.067 0.000 0.995 175 E CA 1.324 57.763 56.400 0.064 0.000 0.836 175 E CB -0.011 29.740 29.700 0.085 0.000 0.763 175 E HN 0.764 nan 8.360 nan 0.000 0.491 176 Q N -0.031 119.809 119.800 0.068 0.000 2.402 176 Q HA 0.237 4.577 4.340 0.000 0.000 0.206 176 Q C 0.645 176.662 176.000 0.028 0.000 0.919 176 Q CA 0.175 56.006 55.803 0.048 0.000 0.923 176 Q CB 0.252 29.017 28.738 0.044 0.000 1.048 176 Q HN 0.023 nan 8.270 nan 0.000 0.515 177 A N 1.597 124.432 122.820 0.025 0.000 2.520 177 A HA 0.080 4.400 4.320 0.000 0.000 0.235 177 A C 0.300 177.894 177.584 0.016 0.000 1.065 177 A CA 0.049 52.095 52.037 0.015 0.000 0.764 177 A CB 0.382 19.388 19.000 0.009 0.000 1.002 177 A HN 0.376 nan 8.150 nan 0.000 0.502 178 K N 0.395 120.802 120.400 0.011 0.000 2.373 178 K HA 0.248 4.568 4.320 0.000 0.000 0.200 178 K C -0.073 176.537 176.600 0.016 0.000 1.054 178 K CA 0.458 56.753 56.287 0.013 0.000 1.065 178 K CB 0.630 33.133 32.500 0.005 0.000 0.886 178 K HN 0.684 nan 8.250 nan 0.000 0.546 179 V N -1.662 118.262 119.914 0.015 0.000 3.126 179 V HA 0.567 4.687 4.120 0.000 0.000 0.314 179 V C -2.971 173.141 176.094 0.030 0.000 1.138 179 V CA -3.166 59.150 62.300 0.027 0.000 1.034 179 V CB 1.577 33.411 31.823 0.019 0.000 1.075 179 V HN -0.200 nan 8.190 nan 0.000 0.442 180 P HA 0.283 nan 4.420 nan 0.000 0.266 180 P C -0.870 176.440 177.300 0.017 0.000 1.195 180 P CA 0.106 63.227 63.100 0.035 0.000 0.768 180 P CB 0.641 32.377 31.700 0.059 0.000 0.838 181 V N 5.171 125.083 119.914 -0.004 0.000 2.378 181 V HA 0.411 4.531 4.120 0.000 0.000 0.288 181 V C 0.103 176.181 176.094 -0.027 0.000 1.016 181 V CA -0.488 61.802 62.300 -0.017 0.000 0.840 181 V CB 1.392 33.196 31.823 -0.032 0.000 0.994 181 V HN 0.484 nan 8.190 nan 0.000 0.431 182 I N 5.637 126.196 120.570 -0.018 0.000 2.410 182 I HA 0.506 4.676 4.170 0.000 0.000 0.286 182 I C -0.468 175.641 176.117 -0.015 0.000 1.009 182 I CA -0.657 60.629 61.300 -0.023 0.000 1.111 182 I CB 1.727 39.713 38.000 -0.023 0.000 1.262 182 I HN 0.353 nan 8.210 nan 0.000 0.443 183 V N 6.854 126.751 119.914 -0.028 0.000 2.485 183 V HA 0.092 4.212 4.120 0.000 0.000 0.287 183 V C 0.065 176.160 176.094 0.002 0.000 1.022 183 V CA 0.229 62.518 62.300 -0.017 0.000 1.067 183 V CB 0.689 32.487 31.823 -0.042 0.000 0.967 183 V HN 0.648 nan 8.190 nan 0.000 0.479 184 D N 4.656 125.081 120.400 0.042 0.000 2.344 184 D HA 0.620 5.260 4.640 0.000 0.000 0.239 184 D C 0.125 176.442 176.300 0.029 0.000 1.064 184 D CA 0.807 54.830 54.000 0.037 0.000 0.829 184 D CB 1.591 42.444 40.800 0.090 0.000 1.129 184 D HN 1.012 nan 8.370 nan 0.000 0.506 185 A N 2.334 125.134 122.820 -0.034 0.000 6.923 185 A HA 0.229 4.549 4.320 0.000 0.000 0.267 185 A C 1.378 178.957 177.584 -0.009 0.000 2.116 185 A CA 1.252 53.258 52.037 -0.051 0.000 0.821 185 A CB -1.587 17.339 19.000 -0.123 0.000 1.086 185 A HN 1.824 nan 8.150 nan 0.000 0.409 186 G N -2.192 106.596 108.800 -0.020 0.000 2.225 186 G HA2 -0.108 3.852 3.960 0.000 0.000 0.254 186 G HA3 -0.108 3.852 3.960 0.000 0.000 0.254 186 G C 0.267 175.164 174.900 -0.004 0.000 0.988 186 G CA 0.492 45.591 45.100 -0.002 0.000 0.625 186 G HN 1.882 nan 8.290 nan 0.000 0.527 187 I N 1.441 122.004 120.570 -0.011 0.000 2.634 187 I HA 0.435 4.605 4.170 0.000 0.000 0.284 187 I C 1.653 177.762 176.117 -0.013 0.000 1.124 187 I CA 1.244 62.541 61.300 -0.006 0.000 1.417 187 I CB 0.834 38.828 38.000 -0.009 0.000 1.396 187 I HN 0.179 nan 8.210 nan 0.000 0.571 188 G N 3.780 112.578 108.800 -0.004 0.000 2.692 188 G HA2 0.222 4.182 3.960 0.000 0.000 0.201 188 G HA3 0.222 4.182 3.960 0.000 0.000 0.201 188 G C 0.158 175.053 174.900 -0.008 0.000 1.063 188 G CA 0.610 45.704 45.100 -0.010 0.000 0.790 188 G HN 0.680 nan 8.290 nan 0.000 0.599 189 S N -1.339 114.362 115.700 0.002 0.000 2.643 189 S HA 0.536 5.006 4.470 0.000 0.000 0.270 189 S C -2.721 171.887 174.600 0.013 0.000 1.166 189 S CA -0.770 57.433 58.200 0.004 0.000 0.815 189 S CB 1.644 64.846 63.200 0.002 0.000 1.139 189 S HN -0.162 nan 8.310 nan 0.000 0.472 190 P HA -0.181 nan 4.420 nan 0.000 0.216 190 P C 1.373 178.689 177.300 0.028 0.000 1.150 190 P CA 1.926 65.037 63.100 0.019 0.000 0.843 190 P CB -0.120 31.589 31.700 0.015 0.000 0.787 191 K N -0.645 119.768 120.400 0.022 0.000 2.152 191 K HA -0.183 4.137 4.320 0.000 0.000 0.206 191 K C 1.248 177.887 176.600 0.066 0.000 1.048 191 K CA 1.864 58.165 56.287 0.023 0.000 0.933 191 K CB -0.814 31.684 32.500 -0.003 0.000 0.721 191 K HN 0.105 nan 8.250 nan 0.000 0.447 192 D N 1.499 121.942 120.400 0.070 0.000 2.123 192 D HA -0.058 4.582 4.640 0.000 0.000 0.200 192 D C 2.142 178.499 176.300 0.094 0.000 0.976 192 D CA 1.476 55.541 54.000 0.108 0.000 0.831 192 D CB -0.247 40.593 40.800 0.066 0.000 0.974 192 D HN 0.403 nan 8.370 nan 0.000 0.469 193 A N 1.462 124.316 122.820 0.055 0.000 1.902 193 A HA -0.044 4.276 4.320 0.000 0.000 0.217 193 A C 2.352 179.968 177.584 0.053 0.000 1.181 193 A CA 2.211 54.270 52.037 0.037 0.000 0.623 193 A CB -0.720 18.295 19.000 0.024 0.000 0.818 193 A HN 0.234 nan 8.150 nan 0.000 0.443 194 A N -1.436 121.427 122.820 0.071 0.000 1.877 194 A HA -0.139 4.181 4.320 0.000 0.000 0.216 194 A C 2.175 179.845 177.584 0.144 0.000 1.186 194 A CA 1.754 53.841 52.037 0.084 0.000 0.620 194 A CB -0.849 18.192 19.000 0.068 0.000 0.822 194 A HN 0.644 nan 8.150 nan 0.000 0.443 195 Y N 0.878 121.176 120.300 -0.003 0.000 2.165 195 Y HA 0.074 4.624 4.550 0.000 0.000 0.286 195 Y C 1.834 177.722 175.900 -0.020 0.000 1.155 195 Y CA 0.182 58.278 58.100 -0.006 0.000 1.164 195 Y CB -1.178 37.277 38.460 -0.008 0.000 0.978 195 Y HN 0.398 nan 8.280 nan 0.000 0.513 199 L N 0.449 121.647 121.223 -0.043 0.000 2.552 199 L HA 0.183 4.523 4.340 0.000 0.000 0.227 199 L C 1.284 178.028 176.870 -0.210 0.000 1.146 199 L CA 1.150 55.927 54.840 -0.105 0.000 0.858 199 L CB 0.209 42.124 42.059 -0.240 0.000 0.969 199 L HN 0.438 nan 8.230 nan 0.000 0.451 200 G N -0.422 108.072 108.800 -0.510 0.000 2.148 200 G HA2 -0.186 3.774 3.960 0.000 0.000 0.203 200 G HA3 -0.186 3.774 3.960 0.000 0.000 0.203 200 G C 0.344 174.925 174.900 -0.532 0.000 0.993 200 G CA -0.171 44.332 45.100 -0.995 0.000 0.661 200 G HN 0.434 nan 8.290 nan 0.000 0.518 201 A N 0.076 122.696 122.820 -0.333 0.000 2.425 201 A HA 0.528 4.848 4.320 0.000 0.000 0.242 201 A C 1.154 178.635 177.584 -0.171 0.000 1.077 201 A CA 0.778 52.698 52.037 -0.196 0.000 0.781 201 A CB 0.309 19.225 19.000 -0.139 0.000 1.020 201 A HN 0.233 nan 8.150 nan 0.000 0.494 202 D N 0.457 120.799 120.400 -0.096 0.000 2.347 202 D HA 0.237 4.877 4.640 0.000 0.000 0.213 202 D C 0.809 177.092 176.300 -0.027 0.000 0.985 202 D CA 1.538 55.509 54.000 -0.049 0.000 0.879 202 D CB 0.418 41.212 40.800 -0.009 0.000 0.919 202 D HN 0.764 nan 8.370 nan 0.000 0.526 203 G N -0.458 108.318 108.800 -0.040 0.000 2.451 203 G HA2 0.401 4.361 3.960 0.000 0.000 0.292 203 G HA3 0.401 4.361 3.960 0.000 0.000 0.292 203 G C -1.884 172.994 174.900 -0.036 0.000 1.427 203 G CA -0.522 44.560 45.100 -0.030 0.000 0.792 203 G HN -0.045 nan 8.290 nan 0.000 0.498 204 V N 0.248 120.143 119.914 -0.031 0.000 2.789 204 V HA 0.721 4.841 4.120 0.000 0.000 0.311 204 V C -0.597 175.477 176.094 -0.033 0.000 1.073 204 V CA -0.763 61.520 62.300 -0.029 0.000 0.921 204 V CB 1.888 33.699 31.823 -0.020 0.000 1.009 204 V HN 0.831 nan 8.190 nan 0.000 0.426 205 L N 6.114 127.316 121.223 -0.036 0.000 2.333 205 L HA 0.827 5.167 4.340 0.000 0.000 0.280 205 L C -1.402 175.439 176.870 -0.049 0.000 1.004 205 L CA -0.473 54.338 54.840 -0.048 0.000 0.820 205 L CB 1.422 43.446 42.059 -0.058 0.000 1.247 205 L HN 0.700 nan 8.230 nan 0.000 0.416 206 L N 2.159 123.353 121.223 -0.047 0.000 2.403 206 L HA 0.755 5.095 4.340 0.000 0.000 0.253 206 L C -0.725 176.109 176.870 -0.060 0.000 1.045 206 L CA -0.446 54.363 54.840 -0.053 0.000 0.845 206 L CB 1.858 43.896 42.059 -0.036 0.000 1.447 206 L HN 0.625 nan 8.230 nan 0.000 0.411 207 N N -1.887 116.762 118.700 -0.086 0.000 3.174 207 N HA 0.046 4.786 4.740 0.000 0.000 0.286 207 N C 1.123 176.526 175.510 -0.178 0.000 1.151 207 N CA 0.347 53.327 53.050 -0.117 0.000 1.386 207 N CB -0.543 37.862 38.487 -0.136 0.000 0.951 207 N HN 0.701 nan 8.380 nan 0.000 1.170 208 T N -1.560 112.887 114.554 -0.179 0.000 2.881 208 T HA 0.115 4.465 4.350 0.000 0.000 0.270 208 T C 1.878 176.486 174.700 -0.153 0.000 1.068 208 T CA 1.090 63.073 62.100 -0.194 0.000 1.131 208 T CB -0.657 68.115 68.868 -0.160 0.000 0.871 208 T HN 0.466 nan 8.240 nan 0.000 0.479 209 A N 0.706 123.461 122.820 -0.108 0.000 2.019 209 A HA 0.123 4.443 4.320 0.000 0.000 0.219 209 A C 2.450 179.990 177.584 -0.073 0.000 1.164 209 A CA 1.383 53.375 52.037 -0.074 0.000 0.644 209 A CB -0.664 18.307 19.000 -0.048 0.000 0.805 209 A HN 0.456 nan 8.150 nan 0.000 0.449 210 V N -0.314 119.544 119.914 -0.093 0.000 2.521 210 V HA -0.095 4.025 4.120 0.000 0.000 0.239 210 V C 2.797 178.794 176.094 -0.161 0.000 1.053 210 V CA 1.684 63.947 62.300 -0.062 0.000 1.073 210 V CB -0.395 31.439 31.823 0.018 0.000 0.746 210 V HN 0.720 nan 8.190 nan 0.000 0.476 211 S N 1.212 116.654 115.700 -0.429 0.000 2.419 211 S HA -0.071 4.399 4.470 0.000 0.000 0.233 211 S C 1.788 176.144 174.600 -0.407 0.000 1.016 211 S CA 1.448 59.142 58.200 -0.842 0.000 0.974 211 S CB -0.516 61.938 63.200 -1.243 0.000 0.786 211 S HN 0.571 nan 8.310 nan 0.000 0.492 212 G N 0.555 109.201 108.800 -0.257 0.000 3.042 212 G HA2 0.559 4.519 3.960 0.000 0.000 0.212 212 G HA3 0.559 4.519 3.960 0.000 0.000 0.212 212 G C 0.398 175.237 174.900 -0.102 0.000 1.166 212 G CA 0.122 45.124 45.100 -0.163 0.000 0.767 212 G HN 0.784 nan 8.290 nan 0.000 0.546 213 A N 0.406 123.176 122.820 -0.084 0.000 2.346 213 A HA 0.402 4.722 4.320 0.000 0.000 0.252 213 A C 1.174 178.739 177.584 -0.031 0.000 1.089 213 A CA -0.081 51.928 52.037 -0.045 0.000 0.797 213 A CB 0.494 19.479 19.000 -0.026 0.000 1.047 213 A HN 0.109 nan 8.150 nan 0.000 0.494 214 D N -0.274 120.113 120.400 -0.020 0.000 2.178 214 D HA -0.075 4.565 4.640 0.000 0.000 0.201 214 D C -0.100 176.200 176.300 -0.001 0.000 0.980 214 D CA 1.569 55.562 54.000 -0.012 0.000 0.842 214 D CB 0.197 40.991 40.800 -0.010 0.000 0.948 214 D HN 0.549 nan 8.370 nan 0.000 0.472 215 D N -0.894 119.509 120.400 0.006 0.000 2.412 215 D HA 0.160 4.801 4.640 0.000 0.000 0.276 215 D C -1.951 174.370 176.300 0.035 0.000 1.196 215 D CA -2.076 51.936 54.000 0.020 0.000 0.905 215 D CB 1.583 42.392 40.800 0.016 0.000 1.081 215 D HN -0.181 nan 8.370 nan 0.000 0.502 216 P HA -0.144 nan 4.420 nan 0.000 0.215 216 P C 1.656 179.029 177.300 0.120 0.000 1.153 216 P CA 0.556 63.725 63.100 0.115 0.000 0.853 216 P CB 0.566 32.405 31.700 0.232 0.000 0.788 217 V N -0.184 119.781 119.914 0.085 0.000 2.295 217 V HA -0.207 3.913 4.120 0.000 0.000 0.246 217 V C 1.673 177.793 176.094 0.043 0.000 1.049 217 V CA 1.330 63.662 62.300 0.053 0.000 1.024 217 V CB -0.942 30.899 31.823 0.031 0.000 0.648 217 V HN 0.173 nan 8.190 nan 0.000 0.447 221 R N 0.883 121.403 120.500 0.034 0.000 2.081 221 R HA 0.160 4.500 4.340 0.000 0.000 0.235 221 R C 1.502 177.818 176.300 0.026 0.000 1.131 221 R CA 1.016 57.133 56.100 0.029 0.000 0.960 221 R CB -0.330 29.985 30.300 0.026 0.000 0.856 221 R HN 0.629 nan 8.270 nan 0.000 0.436 225 L N 1.778 123.018 121.223 0.028 0.000 2.083 225 L HA -0.015 4.325 4.340 0.000 0.000 0.209 225 L C 2.604 179.491 176.870 0.029 0.000 1.083 225 L CA 1.721 56.578 54.840 0.028 0.000 0.752 225 L CB -0.456 41.618 42.059 0.024 0.000 0.899 225 L HN 0.401 nan 8.230 nan 0.000 0.433 226 A N -0.190 122.647 122.820 0.027 0.000 1.877 226 A HA -0.137 4.183 4.320 0.000 0.000 0.216 226 A C 2.346 179.950 177.584 0.034 0.000 1.186 226 A CA 1.709 53.763 52.037 0.030 0.000 0.620 226 A CB -0.809 18.208 19.000 0.027 0.000 0.822 226 A HN 0.177 nan 8.150 nan 0.000 0.443 227 V N 0.088 120.020 119.914 0.030 0.000 2.407 227 V HA -0.266 3.854 4.120 0.000 0.000 0.248 227 V C 2.415 178.530 176.094 0.036 0.000 1.055 227 V CA 2.300 64.617 62.300 0.029 0.000 1.049 227 V CB -0.818 31.018 31.823 0.022 0.000 0.662 227 V HN 0.635 nan 8.190 nan 0.000 0.455 228 E N 0.198 120.421 120.200 0.038 0.000 2.047 228 E HA -0.179 4.171 4.350 0.000 0.000 0.191 228 E C 2.364 178.993 176.600 0.047 0.000 0.987 228 E CA 1.299 57.725 56.400 0.043 0.000 0.799 228 E CB -0.355 29.369 29.700 0.039 0.000 0.752 228 E HN 0.590 nan 8.360 nan 0.000 0.449 229 A N 1.147 123.993 122.820 0.043 0.000 1.877 229 A HA -0.134 4.186 4.320 0.000 0.000 0.216 229 A C 2.437 180.056 177.584 0.059 0.000 1.186 229 A CA 1.839 53.903 52.037 0.045 0.000 0.620 229 A CB -1.250 17.772 19.000 0.037 0.000 0.822 229 A HN 0.376 nan 8.150 nan 0.000 0.443 230 G N -0.576 108.261 108.800 0.061 0.000 2.418 230 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 230 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 230 G C 1.712 176.672 174.900 0.100 0.000 1.158 230 G CA 1.333 46.480 45.100 0.078 0.000 0.771 230 G HN 0.530 nan 8.290 nan 0.000 0.545 231 R N -0.055 120.496 120.500 0.085 0.000 2.075 231 R HA 0.059 4.399 4.340 0.000 0.000 0.232 231 R C 2.409 178.797 176.300 0.147 0.000 1.126 231 R CA 0.954 57.123 56.100 0.115 0.000 0.963 231 R CB -0.883 29.465 30.300 0.081 0.000 0.858 231 R HN 0.286 nan 8.270 nan 0.000 0.435 232 L N 0.269 121.551 121.223 0.099 0.000 2.042 232 L HA -0.097 4.243 4.340 0.000 0.000 0.210 232 L C 2.480 179.398 176.870 0.080 0.000 1.076 232 L CA 2.190 57.077 54.840 0.078 0.000 0.749 232 L CB -1.219 40.873 42.059 0.055 0.000 0.893 232 L HN 0.274 nan 8.230 nan 0.000 0.432 233 S N -1.756 114.000 115.700 0.092 0.000 2.368 233 S HA -0.263 4.207 4.470 0.000 0.000 0.225 233 S C 2.151 176.816 174.600 0.109 0.000 1.030 233 S CA 1.004 59.255 58.200 0.085 0.000 0.999 233 S CB -0.445 62.809 63.200 0.090 0.000 0.844 233 S HN 0.498 nan 8.310 nan 0.000 0.459 234 Y N 2.127 122.443 120.300 0.028 0.000 2.165 234 Y HA -0.129 4.422 4.550 0.000 0.000 0.286 234 Y C 2.074 177.985 175.900 0.020 0.000 1.155 234 Y CA 2.316 60.431 58.100 0.025 0.000 1.164 234 Y CB -0.540 37.935 38.460 0.024 0.000 0.978 234 Y HN 0.423 nan 8.280 nan 0.000 0.513 235 E N -0.336 119.854 120.200 -0.018 0.000 2.152 235 E HA -0.081 4.269 4.350 0.000 0.000 0.192 235 E C 2.225 178.770 176.600 -0.091 0.000 0.983 235 E CA 0.759 57.099 56.400 -0.101 0.000 0.818 235 E CB -0.271 29.439 29.700 0.018 0.000 0.758 235 E HN 0.524 nan 8.360 nan 0.000 0.467 236 A N 0.991 123.788 122.820 -0.039 0.000 2.168 236 A HA 0.163 4.483 4.320 0.000 0.000 0.215 236 A C 1.412 178.969 177.584 -0.045 0.000 1.152 236 A CA 0.808 52.828 52.037 -0.030 0.000 0.716 236 A CB -0.481 18.518 19.000 -0.002 0.000 0.794 236 A HN 0.277 nan 8.150 nan 0.000 0.465 237 G N 0.522 109.279 108.800 -0.072 0.000 2.587 237 G HA2 -0.199 3.761 3.960 0.000 0.000 0.274 237 G HA3 -0.199 3.761 3.960 0.000 0.000 0.274 237 G C -0.075 174.806 174.900 -0.031 0.000 1.046 237 G CA 0.012 45.071 45.100 -0.068 0.000 1.308 237 G HN 1.192 nan 8.290 nan 0.000 0.529 238 R N 1.493 121.985 120.500 -0.013 0.000 2.784 238 R HA 0.533 4.873 4.340 0.000 0.000 0.266 238 R C 1.478 177.777 176.300 -0.003 0.000 1.044 238 R CA -0.067 56.035 56.100 0.003 0.000 1.151 238 R CB 0.622 30.936 30.300 0.023 0.000 1.037 238 R HN 1.033 nan 8.270 nan 0.000 0.478 239 I N -1.081 119.489 120.570 -0.002 0.000 2.836 239 I HA 0.276 4.446 4.170 0.000 0.000 0.285 239 I C -1.825 174.289 176.117 -0.005 0.000 1.174 239 I CA -2.239 59.057 61.300 -0.006 0.000 1.405 239 I CB 0.134 38.130 38.000 -0.006 0.000 1.385 239 I HN 0.598 nan 8.210 nan 0.000 0.594 240 P HA 0.207 nan 4.420 nan 0.000 0.277 240 P C -0.936 176.355 177.300 -0.015 0.000 1.276 240 P CA -0.517 62.575 63.100 -0.013 0.000 0.788 240 P CB 0.896 32.583 31.700 -0.022 0.000 1.114 241 L N 0.678 121.893 121.223 -0.014 0.000 2.265 241 L HA 0.285 4.625 4.340 0.000 0.000 0.288 241 L C 0.995 177.836 176.870 -0.050 0.000 1.058 241 L CA -0.172 54.662 54.840 -0.010 0.000 0.809 241 L CB -0.017 42.046 42.059 0.007 0.000 1.179 241 L HN 0.344 nan 8.230 nan 0.000 0.429 242 K N 2.724 123.074 120.400 -0.084 0.000 2.401 242 K HA 0.093 4.413 4.320 0.000 0.000 0.278 242 K C -0.371 176.042 176.600 -0.312 0.000 1.018 242 K CA -0.260 55.883 56.287 -0.239 0.000 0.981 242 K CB 0.563 32.851 32.500 -0.354 0.000 0.933 242 K HN 0.513 nan 8.250 nan 0.000 0.477 243 Q N 3.632 123.240 119.800 -0.320 0.000 2.325 243 Q HA 0.158 4.498 4.340 0.000 0.000 0.262 243 Q C -1.088 174.728 176.000 -0.307 0.000 0.968 243 Q CA 0.050 55.729 55.803 -0.206 0.000 0.877 243 Q CB 0.918 29.601 28.738 -0.090 0.000 1.253 243 Q HN 0.679 nan 8.270 nan 0.000 0.448 244 Y N 2.048 122.348 120.300 -0.000 0.000 2.478 244 Y HA 0.300 4.850 4.550 0.000 0.000 0.261 244 Y C 1.554 177.454 175.900 0.000 0.000 1.127 244 Y CA 0.222 58.322 58.100 -0.000 0.000 1.288 244 Y CB 0.793 39.252 38.460 -0.001 0.000 1.084 244 Y HN 0.906 nan 8.280 nan 0.000 0.530 245 G N 1.757 110.630 108.800 0.122 0.000 2.246 245 G HA2 -0.293 3.667 3.960 0.000 0.000 0.273 245 G HA3 -0.293 3.667 3.960 0.000 0.000 0.273 245 G C 0.243 175.189 174.900 0.076 0.000 1.055 245 G CA 0.440 45.585 45.100 0.074 0.000 0.851 245 G HN 0.449 nan 8.290 nan 0.000 0.500 246 T N -3.659 110.951 114.554 0.092 0.000 2.881 246 T HA 0.753 5.103 4.350 0.000 0.000 0.278 246 T C 1.732 176.455 174.700 0.039 0.000 0.982 246 T CA 0.346 62.480 62.100 0.056 0.000 0.989 246 T CB 1.783 70.676 68.868 0.041 0.000 1.058 246 T HN 1.365 nan 8.240 nan 0.000 0.529 247 A N 0.884 123.719 122.820 0.024 0.000 2.070 247 A HA 0.009 4.330 4.320 0.000 0.000 0.220 247 A C 2.398 179.993 177.584 0.018 0.000 1.159 247 A CA 1.559 53.607 52.037 0.018 0.000 0.656 247 A CB -1.340 17.667 19.000 0.011 0.000 0.800 247 A HN 1.159 nan 8.150 nan 0.000 0.453 248 S N -1.175 114.536 115.700 0.018 0.000 2.603 248 S HA 0.114 4.584 4.470 0.000 0.000 0.229 248 S C 0.513 175.130 174.600 0.027 0.000 0.972 248 S CA 0.674 58.884 58.200 0.017 0.000 0.935 248 S CB -0.202 63.003 63.200 0.009 0.000 0.769 248 S HN 0.235 nan 8.310 nan 0.000 0.536 249 S N 3.386 119.106 115.700 0.035 0.000 2.204 249 S HA 0.387 4.858 4.470 0.000 0.000 0.147 249 S C -2.201 172.418 174.600 0.031 0.000 1.711 249 S CA -1.091 57.133 58.200 0.038 0.000 1.274 249 S CB 0.963 64.196 63.200 0.055 0.000 1.257 249 S HN 0.512 nan 8.310 nan 0.000 0.404 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.113 63.100 0.022 0.000 0.800 250 P CB 0.000 31.711 31.700 0.019 0.000 0.726