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 3b2u_1_T DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSQTLSL TcTVSGGSIS SGDYYWSWIR QPPGKGLEWI DATA SEQUENCE GYIYYSGSTD YNPSLKSRVT MSVDTSKNQF SLKVNSVTAA DTAVYYcARV DATA SEQUENCE SIFGVGTFDY WGQGTLVTVS SASTKGPSVF PLAPSSXXXX XXTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE PK 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.964 176.000 -0.061 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 2 V N 2.416 122.238 119.914 -0.153 0.000 2.455 2 V HA 0.563 4.684 4.120 0.002 0.000 0.273 2 V C -0.070 175.900 176.094 -0.207 0.000 1.045 2 V CA 0.261 62.370 62.300 -0.317 0.000 0.976 2 V CB 1.154 32.504 31.823 -0.788 0.000 0.993 2 V HN 0.630 nan 8.190 nan 0.000 0.475 3 Q N 4.025 123.769 119.800 -0.093 0.000 2.331 3 Q HA 0.669 5.010 4.340 0.002 0.000 0.272 3 Q C -1.617 174.407 176.000 0.040 0.000 1.062 3 Q CA -0.584 55.231 55.803 0.020 0.000 0.806 3 Q CB 2.392 31.150 28.738 0.034 0.000 1.312 3 Q HN 0.666 nan 8.270 nan 0.000 0.431 4 L N 2.204 123.486 121.223 0.099 0.000 2.346 4 L HA 0.642 4.983 4.340 0.002 0.000 0.276 4 L C -0.837 176.074 176.870 0.067 0.000 1.006 4 L CA -0.969 53.923 54.840 0.088 0.000 0.817 4 L CB 1.951 44.094 42.059 0.140 0.000 1.272 4 L HN 0.550 nan 8.230 nan 0.000 0.421 5 Q N 1.898 121.708 119.800 0.017 0.000 2.275 5 Q HA 0.341 4.682 4.340 0.002 0.000 0.266 5 Q C -1.216 174.777 176.000 -0.012 0.000 1.002 5 Q CA -0.478 55.335 55.803 0.017 0.000 0.761 5 Q CB 1.983 30.732 28.738 0.018 0.000 1.255 5 Q HN 0.491 nan 8.270 nan 0.000 0.446 6 E N 0.942 121.150 120.200 0.012 0.000 2.390 6 E HA 0.606 4.957 4.350 0.002 0.000 0.261 6 E C -0.718 175.901 176.600 0.033 0.000 1.076 6 E CA 0.121 56.548 56.400 0.044 0.000 0.905 6 E CB 1.005 30.768 29.700 0.104 0.000 0.984 6 E HN 0.625 nan 8.360 nan 0.000 0.427 7 S N -0.117 115.605 115.700 0.037 0.000 2.588 7 S HA 0.898 5.369 4.470 0.002 0.000 0.269 7 S C -0.226 174.365 174.600 -0.015 0.000 1.157 7 S CA -0.462 57.741 58.200 0.004 0.000 0.824 7 S CB 1.860 65.055 63.200 -0.008 0.000 1.126 7 S HN 0.955 nan 8.310 nan 0.000 0.464 8 G N 0.544 109.322 108.800 -0.036 0.000 2.359 8 G HA2 0.426 4.387 3.960 0.002 0.000 0.314 8 G HA3 0.426 4.387 3.960 0.002 0.000 0.314 8 G C -3.537 171.324 174.900 -0.065 0.000 1.364 8 G CA -0.749 44.313 45.100 -0.063 0.000 0.978 8 G HN 0.799 nan 8.290 nan 0.000 0.615 9 P HA 0.452 nan 4.420 nan 0.000 0.271 9 P C 0.841 178.101 177.300 -0.068 0.000 1.218 9 P CA 0.443 63.506 63.100 -0.061 0.000 0.780 9 P CB 1.079 32.745 31.700 -0.056 0.000 0.901 10 G N 0.649 109.419 108.800 -0.049 0.000 3.434 10 G HA2 0.365 4.326 3.960 0.002 0.000 0.258 10 G HA3 0.365 4.326 3.960 0.002 0.000 0.258 10 G C -0.567 174.319 174.900 -0.023 0.000 1.128 10 G CA 0.203 45.277 45.100 -0.043 0.000 0.792 10 G HN 0.389 nan 8.290 nan 0.000 0.539 11 L N 0.685 121.900 121.223 -0.013 0.000 2.562 11 L HA 0.573 4.914 4.340 0.002 0.000 0.266 11 L C -1.309 175.575 176.870 0.023 0.000 0.949 11 L CA -0.676 54.183 54.840 0.032 0.000 0.879 11 L CB 2.318 44.411 42.059 0.058 0.000 1.278 11 L HN -0.135 nan 8.230 nan 0.000 0.404 12 V N 4.331 124.263 119.914 0.030 0.000 2.588 12 V HA 0.513 4.635 4.120 0.002 0.000 0.304 12 V C -0.124 175.987 176.094 0.028 0.000 1.042 12 V CA -1.020 61.283 62.300 0.005 0.000 0.877 12 V CB 2.077 33.879 31.823 -0.034 0.000 0.996 12 V HN 0.607 nan 8.190 nan 0.000 0.425 13 K N 4.292 124.701 120.400 0.015 0.000 2.237 13 K HA 0.371 4.692 4.320 0.002 0.000 0.270 13 K C -2.519 174.080 176.600 -0.001 0.000 1.015 13 K CA -1.481 54.813 56.287 0.012 0.000 0.949 13 K CB 0.691 33.192 32.500 0.002 0.000 0.976 13 K HN 0.371 nan 8.250 nan 0.000 0.472 14 P HA -0.157 nan 4.420 nan 0.000 0.266 14 P C 0.336 177.627 177.300 -0.014 0.000 1.193 14 P CA 0.702 63.798 63.100 -0.008 0.000 0.770 14 P CB 0.699 32.392 31.700 -0.012 0.000 0.836 15 S N -0.474 115.216 115.700 -0.016 0.000 2.524 15 S HA -0.193 4.278 4.470 0.002 0.000 0.254 15 S C 0.527 175.112 174.600 -0.026 0.000 1.258 15 S CA 1.207 59.395 58.200 -0.020 0.000 1.448 15 S CB -1.467 61.722 63.200 -0.019 0.000 1.806 15 S HN 0.541 nan 8.310 nan 0.000 0.630 16 Q N 1.121 120.905 119.800 -0.027 0.000 0.000 16 Q HA 0.547 4.889 4.340 0.002 0.000 0.000 16 Q C 0.058 176.029 176.000 -0.049 0.000 0.000 16 Q CA 0.194 55.976 55.803 -0.035 0.000 0.000 16 Q CB 0.480 29.200 28.738 -0.030 0.000 0.000 16 Q HN 0.506 nan 8.270 nan 0.000 0.000 17 T N 1.212 115.730 114.554 -0.060 0.000 2.837 17 T HA 0.459 4.810 4.350 0.002 0.000 0.285 17 T C -0.139 174.497 174.700 -0.107 0.000 0.984 17 T CA -0.545 61.505 62.100 -0.084 0.000 1.049 17 T CB 0.499 69.317 68.868 -0.084 0.000 0.947 17 T HN 0.313 nan 8.240 nan 0.000 0.472 18 L N 3.895 125.031 121.223 -0.145 0.000 2.264 18 L HA 0.556 4.897 4.340 0.002 0.000 0.289 18 L C -0.004 176.718 176.870 -0.247 0.000 1.044 18 L CA -0.226 54.492 54.840 -0.204 0.000 0.807 18 L CB 0.583 42.485 42.059 -0.261 0.000 1.192 18 L HN 0.778 nan 8.230 nan 0.000 0.425 19 S N 5.907 121.469 115.700 -0.229 0.000 2.502 19 S HA 0.775 5.246 4.470 0.002 0.000 0.304 19 S C -0.905 173.540 174.600 -0.258 0.000 1.097 19 S CA -0.842 57.212 58.200 -0.243 0.000 1.045 19 S CB 1.591 64.690 63.200 -0.168 0.000 1.019 19 S HN 0.563 nan 8.310 nan 0.000 0.481 20 L N 2.067 123.093 121.223 -0.329 0.000 2.388 20 L HA 0.716 5.057 4.340 0.002 0.000 0.264 20 L C -0.099 176.682 176.870 -0.148 0.000 0.998 20 L CA -0.714 53.976 54.840 -0.251 0.000 0.817 20 L CB 2.522 44.387 42.059 -0.324 0.000 1.338 20 L HN 0.824 nan 8.230 nan 0.000 0.414 21 T N 0.317 114.864 114.554 -0.011 0.000 2.856 21 T HA 0.487 4.838 4.350 0.002 0.000 0.283 21 T C -1.112 173.623 174.700 0.057 0.000 1.008 21 T CA -0.384 61.735 62.100 0.031 0.000 0.997 21 T CB 1.477 70.336 68.868 -0.015 0.000 0.992 21 T HN 0.687 nan 8.240 nan 0.000 0.454 22 c N 4.231 122.769 118.600 -0.103 0.000 2.379 22 c HA 0.790 5.361 4.570 0.002 0.000 0.323 22 c C 0.335 174.286 174.090 -0.232 0.000 1.262 22 c CA -0.205 55.954 56.329 -0.284 0.000 1.581 22 c CB 0.198 42.239 42.510 -0.782 0.000 2.221 22 c HN 1.016 nan 8.230 nan 0.000 0.497 23 T N 4.486 118.969 114.554 -0.118 0.000 2.907 23 T HA 0.584 4.935 4.350 0.002 0.000 0.284 23 T C -0.533 174.133 174.700 -0.056 0.000 1.004 23 T CA -0.333 61.723 62.100 -0.073 0.000 1.063 23 T CB 1.389 70.231 68.868 -0.044 0.000 0.992 23 T HN 0.598 nan 8.240 nan 0.000 0.483 24 V N 2.674 122.549 119.914 -0.066 0.000 2.540 24 V HA 0.550 4.671 4.120 0.002 0.000 0.302 24 V C -0.243 175.812 176.094 -0.066 0.000 1.035 24 V CA -0.794 61.463 62.300 -0.071 0.000 0.873 24 V CB 2.058 33.773 31.823 -0.181 0.000 0.992 24 V HN 1.025 nan 8.190 nan 0.000 0.428 25 S N 1.877 117.548 115.700 -0.049 0.000 2.621 25 S HA 0.818 5.289 4.470 0.002 0.000 0.302 25 S C 0.537 175.099 174.600 -0.064 0.000 1.093 25 S CA -0.165 58.007 58.200 -0.047 0.000 1.017 25 S CB 1.703 64.886 63.200 -0.030 0.000 1.077 25 S HN 1.874 nan 8.310 nan 0.000 0.517 26 G N 0.369 109.138 108.800 -0.053 0.000 2.470 26 G HA2 0.395 4.356 3.960 0.002 0.000 0.286 26 G HA3 0.395 4.356 3.960 0.002 0.000 0.286 26 G C 0.471 175.336 174.900 -0.059 0.000 1.115 26 G CA -0.050 45.015 45.100 -0.059 0.000 1.122 26 G HN 1.906 nan 8.290 nan 0.000 0.522 27 G N -1.400 107.381 108.800 -0.032 0.000 2.650 27 G HA2 0.506 4.467 3.960 0.002 0.000 0.686 27 G HA3 0.506 4.467 3.960 0.002 0.000 0.686 27 G C 0.078 174.976 174.900 -0.003 0.000 1.205 27 G CA 0.224 45.322 45.100 -0.004 0.000 0.781 27 G HN 2.305 nan 8.290 nan 0.000 0.648 28 S N 0.520 116.237 115.700 0.028 0.000 2.585 28 S HA 0.613 5.084 4.470 0.002 0.000 0.277 28 S C 1.514 176.133 174.600 0.032 0.000 1.241 28 S CA -0.176 58.024 58.200 -0.000 0.000 1.041 28 S CB 1.949 65.151 63.200 0.004 0.000 0.987 28 S HN 1.286 nan 8.310 nan 0.000 0.512 29 I N 1.476 121.952 120.570 -0.157 0.000 2.800 29 I HA -0.105 4.066 4.170 0.002 0.000 0.266 29 I C 1.373 177.526 176.117 0.061 0.000 1.249 29 I CA 0.783 61.867 61.300 -0.360 0.000 1.458 29 I CB -0.073 37.545 38.000 -0.638 0.000 1.093 29 I HN 0.731 nan 8.210 nan 0.000 0.466 30 S N 0.170 115.918 115.700 0.080 0.000 2.945 30 S HA 0.191 4.663 4.470 0.002 0.000 0.227 30 S C -0.070 174.527 174.600 -0.005 0.000 1.353 30 S CA -0.285 57.982 58.200 0.113 0.000 1.236 30 S CB -0.388 62.869 63.200 0.095 0.000 1.069 30 S HN 0.391 nan 8.310 nan 0.000 0.509 31 S N 0.065 115.711 115.700 -0.091 0.000 2.549 31 S HA 0.618 5.089 4.470 0.002 0.000 0.280 31 S C 1.038 175.182 174.600 -0.760 0.000 1.109 31 S CA -0.275 57.707 58.200 -0.363 0.000 0.905 31 S CB 1.364 64.596 63.200 0.054 0.000 1.081 31 S HN 0.410 nan 8.310 nan 0.000 0.477 32 G N 1.590 109.787 108.800 -1.006 0.000 2.679 32 G HA2 -0.002 3.959 3.960 0.002 0.000 0.212 32 G HA3 -0.002 3.959 3.960 0.002 0.000 0.212 32 G C 0.572 175.434 174.900 -0.064 0.000 1.137 32 G CA 0.283 45.068 45.100 -0.526 0.000 0.787 32 G HN 0.775 nan 8.290 nan 0.000 0.534 33 D N -0.686 119.497 120.400 -0.362 0.000 2.323 33 D HA 0.068 4.709 4.640 0.002 0.000 0.209 33 D C -0.123 175.597 176.300 -0.967 0.000 0.973 33 D CA 0.579 54.206 54.000 -0.622 0.000 0.874 33 D CB 0.228 40.417 40.800 -1.018 0.000 0.930 33 D HN 0.422 nan 8.370 nan 0.000 0.521 34 Y N -0.994 119.124 120.300 -0.303 0.000 2.499 34 Y HA 0.393 4.944 4.550 0.002 0.000 0.347 34 Y C -0.305 175.170 175.900 -0.708 0.000 0.987 34 Y CA -1.223 56.490 58.100 -0.646 0.000 1.044 34 Y CB 1.195 39.062 38.460 -0.988 0.000 1.245 34 Y HN -0.234 nan 8.280 nan 0.000 0.461 35 Y N 0.032 120.038 120.300 -0.491 0.000 2.387 35 Y HA 0.347 4.898 4.550 0.002 0.000 0.330 35 Y C -0.975 174.532 175.900 -0.656 0.000 1.133 35 Y CA -1.180 56.645 58.100 -0.458 0.000 1.152 35 Y CB 1.346 39.502 38.460 -0.507 0.000 1.215 35 Y HN 0.549 nan 8.280 nan 0.000 0.466 36 W N 1.583 122.916 121.300 0.056 0.000 2.411 36 W HA 0.614 5.276 4.660 0.002 0.000 0.317 36 W C -0.911 175.505 176.519 -0.173 0.000 1.030 36 W CA -0.446 56.620 57.345 -0.466 0.000 1.239 36 W CB 1.598 30.231 29.460 -1.378 0.000 1.304 36 W HN 0.277 nan 8.180 nan 0.000 0.437 37 S N 1.276 117.074 115.700 0.163 0.000 2.634 37 S HA 0.665 5.136 4.470 0.002 0.000 0.296 37 S C -1.687 172.932 174.600 0.033 0.000 1.104 37 S CA -0.920 57.441 58.200 0.268 0.000 0.920 37 S CB 1.618 64.973 63.200 0.259 0.000 1.111 37 S HN 0.395 nan 8.310 nan 0.000 0.493 38 W N 0.834 122.236 121.300 0.171 0.000 2.839 38 W HA 0.729 5.390 4.660 0.002 0.000 0.334 38 W C -1.136 175.380 176.519 -0.005 0.000 1.064 38 W CA -0.361 57.048 57.345 0.107 0.000 1.236 38 W CB 0.947 30.494 29.460 0.144 0.000 1.405 38 W HN 0.384 nan 8.180 nan 0.000 0.478 39 I N 3.300 124.027 120.570 0.262 0.000 2.730 39 I HA 0.577 4.749 4.170 0.002 0.000 0.298 39 I C -0.210 176.075 176.117 0.281 0.000 1.089 39 I CA -1.199 60.235 61.300 0.224 0.000 1.041 39 I CB 2.067 40.169 38.000 0.170 0.000 1.235 39 I HN 0.413 nan 8.210 nan 0.000 0.423 40 R N 3.858 124.433 120.500 0.125 0.000 2.795 40 R HA 0.749 5.090 4.340 0.002 0.000 0.275 40 R C -1.401 174.917 176.300 0.030 0.000 0.981 40 R CA -0.886 55.167 56.100 -0.078 0.000 0.917 40 R CB 2.016 31.932 30.300 -0.640 0.000 1.202 40 R HN 0.651 nan 8.270 nan 0.000 0.469 41 Q N 2.474 122.291 119.800 0.028 0.000 2.337 41 Q HA 0.400 4.741 4.340 0.002 0.000 0.260 41 Q C -2.607 173.415 176.000 0.038 0.000 0.982 41 Q CA -2.144 53.711 55.803 0.086 0.000 0.734 41 Q CB 2.577 31.434 28.738 0.199 0.000 1.272 41 Q HN 0.462 nan 8.270 nan 0.000 0.461 42 P HA 0.212 nan 4.420 nan 0.000 0.275 42 P C -2.584 174.752 177.300 0.060 0.000 1.227 42 P CA -1.391 61.733 63.100 0.039 0.000 0.781 42 P CB 0.170 31.893 31.700 0.040 0.000 0.906 43 P HA 0.035 nan 4.420 nan 0.000 0.260 43 P C 1.025 178.366 177.300 0.069 0.000 1.185 43 P CA 1.460 64.603 63.100 0.073 0.000 0.763 43 P CB -0.263 31.487 31.700 0.084 0.000 0.776 44 G N 2.057 110.895 108.800 0.063 0.000 2.175 44 G HA2 -0.234 3.727 3.960 0.002 0.000 0.244 44 G HA3 -0.234 3.727 3.960 0.002 0.000 0.244 44 G C 0.219 175.149 174.900 0.051 0.000 0.982 44 G CA 0.034 45.168 45.100 0.057 0.000 0.641 44 G HN 0.536 nan 8.290 nan 0.000 0.527 45 K N -0.598 119.834 120.400 0.053 0.000 2.208 45 K HA 0.667 4.988 4.320 0.002 0.000 0.241 45 K C 1.063 177.694 176.600 0.052 0.000 1.087 45 K CA -0.481 55.835 56.287 0.050 0.000 0.883 45 K CB 1.043 33.572 32.500 0.049 0.000 1.360 45 K HN 0.247 nan 8.250 nan 0.000 0.496 46 G N 0.245 109.077 108.800 0.053 0.000 2.508 46 G HA2 0.436 4.397 3.960 0.002 0.000 0.278 46 G HA3 0.436 4.397 3.960 0.002 0.000 0.278 46 G C -0.827 174.119 174.900 0.077 0.000 1.389 46 G CA -0.673 44.463 45.100 0.059 0.000 1.050 46 G HN 0.272 nan 8.290 nan 0.000 0.522 47 L N 0.006 121.286 121.223 0.094 0.000 2.307 47 L HA 0.452 4.793 4.340 0.002 0.000 0.284 47 L C -0.006 176.960 176.870 0.161 0.000 1.023 47 L CA -0.418 54.502 54.840 0.134 0.000 0.810 47 L CB 1.841 43.992 42.059 0.154 0.000 1.231 47 L HN 0.598 nan 8.230 nan 0.000 0.423 48 E N 2.671 122.970 120.200 0.166 0.000 2.187 48 E HA 0.173 4.524 4.350 0.002 0.000 0.268 48 E C -1.640 175.121 176.600 0.269 0.000 0.896 48 E CA -0.823 55.696 56.400 0.198 0.000 0.766 48 E CB 1.552 31.326 29.700 0.124 0.000 1.142 48 E HN 0.492 nan 8.360 nan 0.000 0.408 49 W N 6.652 128.038 121.300 0.142 0.000 2.322 49 W HA 0.320 4.981 4.660 0.002 0.000 0.307 49 W C -0.354 176.268 176.519 0.171 0.000 1.220 49 W CA -0.349 57.100 57.345 0.174 0.000 1.210 49 W CB 0.557 30.149 29.460 0.221 0.000 1.223 49 W HN 0.659 nan 8.180 nan 0.000 0.511 50 I N 4.615 124.923 120.570 -0.436 0.000 2.512 50 I HA 0.391 4.562 4.170 0.002 0.000 0.247 50 I C 1.451 177.022 176.117 -0.911 0.000 1.094 50 I CA 0.995 62.029 61.300 -0.443 0.000 1.427 50 I CB -0.402 37.546 38.000 -0.086 0.000 1.149 50 I HN 0.627 nan 8.210 nan 0.000 0.438 51 G N -0.595 107.574 108.800 -1.050 0.000 2.333 51 G HA2 0.293 4.255 3.960 0.002 0.000 0.288 51 G HA3 0.293 4.255 3.960 0.002 0.000 0.288 51 G C -2.009 172.934 174.900 0.072 0.000 1.286 51 G CA -0.365 44.277 45.100 -0.764 0.000 0.865 51 G HN 0.184 nan 8.290 nan 0.000 0.506 52 Y N -1.526 118.871 120.300 0.162 0.000 2.625 52 Y HA 0.859 5.410 4.550 0.002 0.000 0.338 52 Y C -1.063 174.953 175.900 0.193 0.000 1.123 52 Y CA -1.526 56.714 58.100 0.234 0.000 1.046 52 Y CB 1.896 40.459 38.460 0.172 0.000 1.299 52 Y HN 0.813 nan 8.280 nan 0.000 0.464 53 I N 2.330 123.244 120.570 0.573 0.000 2.646 53 I HA 0.516 4.687 4.170 0.002 0.000 0.299 53 I C -1.804 174.739 176.117 0.710 0.000 1.036 53 I CA -1.044 60.562 61.300 0.511 0.000 1.074 53 I CB 1.888 40.132 38.000 0.407 0.000 1.258 53 I HN 0.805 nan 8.210 nan 0.000 0.430 54 Y N 5.787 126.385 120.300 0.496 0.000 2.587 54 Y HA 0.263 4.814 4.550 0.002 0.000 0.337 54 Y C 0.282 176.442 175.900 0.433 0.000 1.065 54 Y CA -1.050 57.356 58.100 0.509 0.000 1.126 54 Y CB 1.115 39.888 38.460 0.522 0.000 1.279 54 Y HN 0.594 nan 8.280 nan 0.000 0.489 55 Y N 0.265 120.362 120.300 -0.337 0.000 2.574 55 Y HA 0.005 4.556 4.550 0.002 0.000 0.294 55 Y C 1.697 177.487 175.900 -0.182 0.000 1.142 55 Y CA 1.103 59.075 58.100 -0.213 0.000 1.314 55 Y CB -1.135 37.200 38.460 -0.208 0.000 0.991 55 Y HN 0.391 nan 8.280 nan 0.000 0.555 56 S N -1.100 114.267 115.700 -0.555 0.000 2.562 56 S HA 0.377 4.848 4.470 0.002 0.000 0.221 56 S C 1.816 176.364 174.600 -0.086 0.000 0.975 56 S CA 0.417 58.388 58.200 -0.383 0.000 0.918 56 S CB -0.451 62.603 63.200 -0.243 0.000 0.772 56 S HN 1.020 nan 8.310 nan 0.000 0.531 57 G N 0.468 109.288 108.800 0.034 0.000 2.259 57 G HA2 -0.223 3.738 3.960 0.002 0.000 0.217 57 G HA3 -0.223 3.738 3.960 0.002 0.000 0.217 57 G C 0.213 175.189 174.900 0.127 0.000 1.001 57 G CA -0.081 45.069 45.100 0.083 0.000 0.627 57 G HN 0.609 nan 8.290 nan 0.000 0.501 58 S N 1.616 117.424 115.700 0.180 0.000 2.558 58 S HA 0.485 4.956 4.470 0.002 0.000 0.291 58 S C 0.713 175.398 174.600 0.141 0.000 1.306 58 S CA 1.130 59.436 58.200 0.178 0.000 1.056 58 S CB 0.877 64.259 63.200 0.302 0.000 0.836 58 S HN 1.470 nan 8.310 nan 0.000 0.504 59 T N -0.463 114.040 114.554 -0.086 0.000 2.838 59 T HA 0.734 5.085 4.350 0.002 0.000 0.292 59 T C -1.621 172.659 174.700 -0.701 0.000 1.113 59 T CA -0.932 60.931 62.100 -0.396 0.000 1.008 59 T CB 2.121 70.679 68.868 -0.516 0.000 1.259 59 T HN 0.452 nan 8.240 nan 0.000 0.520 60 D N -0.549 119.211 120.400 -1.067 0.000 2.871 60 D HA 0.388 5.029 4.640 0.002 0.000 0.209 60 D C -1.939 173.951 176.300 -0.683 0.000 1.292 60 D CA -0.373 53.152 54.000 -0.792 0.000 0.869 60 D CB 1.179 41.595 40.800 -0.640 0.000 1.663 60 D HN 0.683 nan 8.370 nan 0.000 0.557 61 Y N 1.132 121.316 120.300 -0.194 0.000 2.536 61 Y HA 0.393 4.944 4.550 0.002 0.000 0.347 61 Y C 1.030 176.831 175.900 -0.164 0.000 1.000 61 Y CA -1.352 56.580 58.100 -0.280 0.000 1.051 61 Y CB 1.456 39.810 38.460 -0.178 0.000 1.259 61 Y HN 0.251 nan 8.280 nan 0.000 0.468 62 N N 3.069 121.712 118.700 -0.096 0.000 2.447 62 N HA 0.013 4.755 4.740 0.002 0.000 0.263 62 N C -1.913 173.662 175.510 0.109 0.000 1.226 62 N CA -0.862 52.256 53.050 0.113 0.000 0.906 62 N CB 1.203 39.743 38.487 0.087 0.000 1.060 62 N HN 0.428 nan 8.380 nan 0.000 0.468 63 P HA -0.117 nan 4.420 nan 0.000 0.221 63 P C 1.133 178.472 177.300 0.065 0.000 1.145 63 P CA 1.057 64.211 63.100 0.090 0.000 0.795 63 P CB 0.115 31.868 31.700 0.088 0.000 0.775 64 S N -1.407 114.336 115.700 0.073 0.000 2.507 64 S HA -0.045 4.426 4.470 0.002 0.000 0.235 64 S C 1.514 176.132 174.600 0.030 0.000 0.988 64 S CA 0.704 58.937 58.200 0.055 0.000 0.944 64 S CB -1.230 62.012 63.200 0.069 0.000 0.762 64 S HN 0.129 nan 8.310 nan 0.000 0.526 65 L N 0.445 121.676 121.223 0.013 0.000 2.592 65 L HA 0.330 4.672 4.340 0.002 0.000 0.227 65 L C 0.465 177.318 176.870 -0.028 0.000 1.127 65 L CA -0.098 54.731 54.840 -0.018 0.000 0.884 65 L CB -0.327 41.699 42.059 -0.056 0.000 1.065 65 L HN 0.163 nan 8.230 nan 0.000 0.457 66 K N -0.152 120.245 120.400 -0.005 0.000 3.096 66 K HA -0.239 4.082 4.320 0.002 0.000 0.266 66 K C 0.651 177.240 176.600 -0.018 0.000 1.043 66 K CA 0.486 56.771 56.287 -0.003 0.000 0.758 66 K CB -1.792 30.706 32.500 -0.003 0.000 1.260 66 K HN 0.295 nan 8.250 nan 0.000 0.481 67 S N -2.228 113.458 115.700 -0.023 0.000 3.270 67 S HA -0.252 4.219 4.470 0.002 0.000 0.293 67 S C 0.900 175.445 174.600 -0.093 0.000 1.278 67 S CA 1.770 59.946 58.200 -0.040 0.000 1.038 67 S CB -0.674 62.521 63.200 -0.008 0.000 1.218 67 S HN 0.571 nan 8.310 nan 0.000 0.659 68 R N 0.116 120.551 120.500 -0.108 0.000 2.313 68 R HA 0.197 4.539 4.340 0.002 0.000 0.199 68 R C 0.080 176.262 176.300 -0.198 0.000 0.958 68 R CA 0.441 56.467 56.100 -0.123 0.000 1.047 68 R CB 0.368 30.616 30.300 -0.088 0.000 0.955 68 R HN 0.304 nan 8.270 nan 0.000 0.481 69 V N 1.208 120.930 119.914 -0.318 0.000 2.417 69 V HA 0.293 4.414 4.120 0.002 0.000 0.291 69 V C 0.167 175.829 176.094 -0.719 0.000 1.024 69 V CA -0.715 61.295 62.300 -0.483 0.000 0.861 69 V CB 1.739 33.230 31.823 -0.554 0.000 0.985 69 V HN 0.224 nan 8.190 nan 0.000 0.436 70 T N 2.603 116.876 114.554 -0.467 0.000 2.924 70 T HA 0.863 5.214 4.350 0.002 0.000 0.291 70 T C -0.651 173.972 174.700 -0.128 0.000 1.045 70 T CA -0.844 61.063 62.100 -0.321 0.000 1.015 70 T CB 2.107 70.919 68.868 -0.093 0.000 1.103 70 T HN 0.399 nan 8.240 nan 0.000 0.496 71 M N 1.793 121.486 119.600 0.154 0.000 2.591 71 M HA 0.658 5.139 4.480 0.002 0.000 0.306 71 M C -0.455 175.982 176.300 0.228 0.000 1.190 71 M CA -0.691 54.747 55.300 0.230 0.000 0.889 71 M CB 2.683 35.533 32.600 0.417 0.000 1.728 71 M HN 1.073 nan 8.290 nan 0.000 0.458 72 S N 0.529 116.369 115.700 0.233 0.000 2.705 72 S HA 0.929 5.400 4.470 0.002 0.000 0.280 72 S C -1.013 173.735 174.600 0.248 0.000 1.174 72 S CA -0.767 57.554 58.200 0.201 0.000 0.823 72 S CB 1.762 65.037 63.200 0.124 0.000 1.162 72 S HN 0.853 nan 8.310 nan 0.000 0.487 73 V N -1.738 118.287 119.914 0.184 0.000 3.102 73 V HA 0.851 4.972 4.120 0.002 0.000 0.312 73 V C -1.723 174.431 176.094 0.100 0.000 1.135 73 V CA -0.603 61.797 62.300 0.166 0.000 1.022 73 V CB 2.035 33.941 31.823 0.138 0.000 1.056 73 V HN 1.012 nan 8.190 nan 0.000 0.436 74 D N 1.391 121.835 120.400 0.074 0.000 2.429 74 D HA 0.238 4.879 4.640 0.002 0.000 0.255 74 D C 1.099 177.410 176.300 0.020 0.000 1.257 74 D CA 0.534 54.559 54.000 0.042 0.000 0.890 74 D CB 1.533 42.355 40.800 0.036 0.000 1.267 74 D HN 0.985 nan 8.370 nan 0.000 0.521 75 T N -1.388 113.178 114.554 0.021 0.000 2.867 75 T HA -0.147 4.204 4.350 0.002 0.000 0.268 75 T C 1.476 176.175 174.700 -0.002 0.000 1.057 75 T CA 1.411 63.515 62.100 0.007 0.000 1.136 75 T CB -0.089 68.795 68.868 0.027 0.000 0.874 75 T HN 0.181 nan 8.240 nan 0.000 0.466 76 S N -0.484 115.219 115.700 0.004 0.000 2.614 76 S HA 0.378 4.849 4.470 0.002 0.000 0.230 76 S C 1.121 175.718 174.600 -0.005 0.000 0.952 76 S CA -0.555 57.645 58.200 0.000 0.000 0.949 76 S CB -0.101 63.102 63.200 0.005 0.000 0.786 76 S HN 0.547 nan 8.310 nan 0.000 0.478 77 K N 0.915 121.310 120.400 -0.009 0.000 2.477 77 K HA 0.251 4.573 4.320 0.002 0.000 0.208 77 K C -0.329 176.255 176.600 -0.027 0.000 1.117 77 K CA -0.216 56.062 56.287 -0.014 0.000 1.039 77 K CB 0.150 32.645 32.500 -0.009 0.000 0.937 77 K HN 0.243 nan 8.250 nan 0.000 0.570 78 N N 2.474 121.151 118.700 -0.039 0.000 2.714 78 N HA -0.198 4.543 4.740 0.002 0.000 0.253 78 N C -1.584 173.881 175.510 -0.074 0.000 1.024 78 N CA 1.008 54.012 53.050 -0.076 0.000 0.726 78 N CB -0.586 37.852 38.487 -0.082 0.000 0.908 78 N HN 0.405 nan 8.380 nan 0.000 0.542 79 Q N -0.156 119.625 119.800 -0.032 0.000 2.423 79 Q HA 0.677 5.018 4.340 0.002 0.000 0.278 79 Q C -0.606 175.467 176.000 0.121 0.000 1.097 79 Q CA -0.963 54.843 55.803 0.004 0.000 0.809 79 Q CB 1.707 30.440 28.738 -0.008 0.000 1.391 79 Q HN 0.305 nan 8.270 nan 0.000 0.428 80 F N -1.815 118.130 119.950 -0.009 0.000 2.640 80 F HA 0.895 5.423 4.527 0.002 0.000 0.324 80 F C -0.859 175.114 175.800 0.289 0.000 1.077 80 F CA -0.844 57.224 58.000 0.114 0.000 0.965 80 F CB 1.723 40.789 39.000 0.110 0.000 1.351 80 F HN 0.335 nan 8.300 nan 0.000 0.487 81 S N 1.211 117.149 115.700 0.396 0.000 2.556 81 S HA 0.715 5.186 4.470 0.002 0.000 0.271 81 S C -2.027 172.597 174.600 0.040 0.000 1.135 81 S CA -0.606 57.703 58.200 0.181 0.000 0.858 81 S CB 2.036 65.274 63.200 0.063 0.000 1.114 81 S HN 0.869 nan 8.310 nan 0.000 0.468 82 L N 2.234 123.207 121.223 -0.416 0.000 2.341 82 L HA 0.661 5.002 4.340 0.002 0.000 0.278 82 L C -1.237 175.372 176.870 -0.435 0.000 1.005 82 L CA -0.056 54.371 54.840 -0.689 0.000 0.818 82 L CB 1.060 42.209 42.059 -1.516 0.000 1.259 82 L HN 0.547 nan 8.230 nan 0.000 0.418 83 K N 4.697 124.901 120.400 -0.327 0.000 2.426 83 K HA 0.679 5.001 4.320 0.002 0.000 0.254 83 K C -1.700 174.744 176.600 -0.259 0.000 0.936 83 K CA -0.758 55.374 56.287 -0.258 0.000 0.801 83 K CB 2.543 34.938 32.500 -0.175 0.000 1.139 83 K HN 0.413 nan 8.250 nan 0.000 0.424 84 V N 4.394 124.169 119.914 -0.231 0.000 2.447 84 V HA 0.182 4.304 4.120 0.002 0.000 0.292 84 V C -0.081 175.931 176.094 -0.137 0.000 1.021 84 V CA -1.090 61.099 62.300 -0.185 0.000 0.850 84 V CB 1.282 33.008 31.823 -0.161 0.000 1.005 84 V HN 0.838 nan 8.190 nan 0.000 0.426 85 N N 1.767 120.398 118.700 -0.115 0.000 2.447 85 N HA 0.270 5.011 4.740 0.002 0.000 0.271 85 N C 0.027 175.500 175.510 -0.063 0.000 1.226 85 N CA -0.199 52.800 53.050 -0.085 0.000 0.980 85 N CB 1.425 39.866 38.487 -0.076 0.000 1.206 85 N HN 0.477 nan 8.380 nan 0.000 0.558 86 S N -1.360 114.311 115.700 -0.049 0.000 3.608 86 S HA -0.141 4.330 4.470 0.002 0.000 0.382 86 S C 0.365 174.949 174.600 -0.027 0.000 0.945 86 S CA 0.565 58.745 58.200 -0.035 0.000 1.256 86 S CB -2.380 60.802 63.200 -0.031 0.000 0.913 86 S HN 0.713 nan 8.310 nan 0.000 0.518 87 V N -0.596 119.302 119.914 -0.027 0.000 3.003 87 V HA 0.901 5.022 4.120 0.002 0.000 0.305 87 V C 0.585 176.678 176.094 -0.001 0.000 1.078 87 V CA 0.266 62.559 62.300 -0.012 0.000 1.083 87 V CB 1.692 33.506 31.823 -0.015 0.000 1.039 87 V HN 0.820 nan 8.190 nan 0.000 0.481 88 T N -0.509 114.053 114.554 0.013 0.000 2.812 88 T HA 0.727 5.078 4.350 0.002 0.000 0.294 88 T C 1.003 175.723 174.700 0.032 0.000 1.159 88 T CA -0.243 61.866 62.100 0.015 0.000 1.008 88 T CB 1.325 70.199 68.868 0.011 0.000 1.289 88 T HN 1.497 nan 8.240 nan 0.000 0.514 89 A N 0.315 123.153 122.820 0.031 0.000 2.093 89 A HA 0.117 4.438 4.320 0.002 0.000 0.222 89 A C 2.369 179.987 177.584 0.056 0.000 1.162 89 A CA 2.177 54.241 52.037 0.046 0.000 0.655 89 A CB -1.520 17.499 19.000 0.031 0.000 0.805 89 A HN 1.449 nan 8.150 nan 0.000 0.461 90 A N -1.058 121.789 122.820 0.046 0.000 2.216 90 A HA -0.029 4.292 4.320 0.002 0.000 0.214 90 A C 1.332 178.954 177.584 0.064 0.000 1.160 90 A CA 1.316 53.382 52.037 0.048 0.000 0.725 90 A CB -0.210 18.811 19.000 0.036 0.000 0.784 90 A HN 0.468 nan 8.150 nan 0.000 0.472 91 D N -0.639 119.812 120.400 0.084 0.000 2.369 91 D HA 0.050 4.691 4.640 0.002 0.000 0.211 91 D C -0.143 176.277 176.300 0.200 0.000 1.077 91 D CA 0.341 54.422 54.000 0.136 0.000 0.842 91 D CB 0.244 41.114 40.800 0.116 0.000 0.947 91 D HN 0.192 nan 8.370 nan 0.000 0.509 92 T N 1.514 116.158 114.554 0.149 0.000 2.834 92 T HA 0.487 4.838 4.350 0.002 0.000 0.298 92 T C 0.200 174.995 174.700 0.158 0.000 0.966 92 T CA -0.047 62.155 62.100 0.171 0.000 1.141 92 T CB 1.287 70.239 68.868 0.140 0.000 0.905 92 T HN 0.118 nan 8.240 nan 0.000 0.535 93 A N 2.823 125.771 122.820 0.213 0.000 2.544 93 A HA 0.611 4.932 4.320 0.002 0.000 0.291 93 A C -1.073 176.589 177.584 0.129 0.000 1.055 93 A CA -0.816 51.266 52.037 0.076 0.000 0.651 93 A CB 0.840 19.722 19.000 -0.197 0.000 1.296 93 A HN 0.566 nan 8.150 nan 0.000 0.431 94 V N 1.433 121.361 119.914 0.023 0.000 2.432 94 V HA 0.356 4.478 4.120 0.002 0.000 0.271 94 V C -1.019 175.017 176.094 -0.097 0.000 1.046 94 V CA 0.137 62.424 62.300 -0.021 0.000 0.945 94 V CB 0.075 31.834 31.823 -0.107 0.000 0.992 94 V HN 0.620 nan 8.190 nan 0.000 0.471 95 Y N 4.570 124.816 120.300 -0.091 0.000 2.330 95 Y HA 0.565 5.116 4.550 0.002 0.000 0.336 95 Y C -0.272 175.644 175.900 0.025 0.000 1.036 95 Y CA -0.683 57.462 58.100 0.075 0.000 1.125 95 Y CB 1.133 39.678 38.460 0.140 0.000 1.194 95 Y HN 0.527 nan 8.280 nan 0.000 0.469 96 Y N 1.836 122.376 120.300 0.400 0.000 2.364 96 Y HA 0.462 5.013 4.550 0.002 0.000 0.340 96 Y C 0.062 175.968 175.900 0.010 0.000 0.975 96 Y CA -1.348 56.911 58.100 0.265 0.000 1.089 96 Y CB 1.187 39.878 38.460 0.384 0.000 1.192 96 Y HN 0.695 nan 8.280 nan 0.000 0.454 97 c N 1.217 119.714 118.600 -0.172 0.000 2.463 97 c HA 0.976 5.547 4.570 0.002 0.000 0.380 97 c C 0.256 174.214 174.090 -0.220 0.000 1.264 97 c CA -0.640 55.354 56.329 -0.558 0.000 2.161 97 c CB -0.300 41.675 42.510 -0.891 0.000 2.515 97 c HN 0.970 nan 8.230 nan 0.000 0.565 98 A N 2.949 125.601 122.820 -0.279 0.000 2.587 98 A HA 0.869 5.190 4.320 0.002 0.000 0.293 98 A C -0.751 176.756 177.584 -0.127 0.000 1.087 98 A CA -0.769 51.010 52.037 -0.430 0.000 0.692 98 A CB 1.289 19.535 19.000 -1.257 0.000 1.291 98 A HN 1.025 nan 8.150 nan 0.000 0.407 99 R N 0.592 121.041 120.500 -0.085 0.000 2.604 99 R HA 0.721 5.063 4.340 0.002 0.000 0.287 99 R C -1.715 174.583 176.300 -0.004 0.000 0.970 99 R CA -0.372 55.667 56.100 -0.103 0.000 0.946 99 R CB 1.650 31.882 30.300 -0.113 0.000 1.127 99 R HN 0.512 nan 8.270 nan 0.000 0.473 100 V N 2.732 122.597 119.914 -0.082 0.000 2.540 100 V HA 0.257 4.378 4.120 0.002 0.000 0.302 100 V C -0.390 175.637 176.094 -0.111 0.000 1.035 100 V CA -0.697 61.567 62.300 -0.059 0.000 0.873 100 V CB 1.856 33.654 31.823 -0.041 0.000 0.992 100 V HN 0.912 nan 8.190 nan 0.000 0.428 101 S N 4.766 120.435 115.700 -0.052 0.000 2.543 101 S HA 0.399 4.870 4.470 0.002 0.000 0.299 101 S C 1.048 175.485 174.600 -0.272 0.000 1.125 101 S CA -0.526 57.622 58.200 -0.088 0.000 1.098 101 S CB 0.089 63.350 63.200 0.102 0.000 1.063 101 S HN 0.530 nan 8.310 nan 0.000 0.493 102 I N 1.339 121.599 120.570 -0.516 0.000 2.161 102 I HA -0.290 3.881 4.170 0.002 0.000 0.246 102 I C 1.261 176.967 176.117 -0.685 0.000 1.048 102 I CA 1.966 62.825 61.300 -0.736 0.000 1.314 102 I CB -0.414 36.914 38.000 -1.121 0.000 1.014 102 I HN 0.600 nan 8.210 nan 0.000 0.418 103 F N -0.039 119.756 119.950 -0.259 0.000 2.693 103 F HA 0.284 4.812 4.527 0.002 0.000 0.303 103 F C 1.465 177.188 175.800 -0.129 0.000 1.097 103 F CA 0.223 58.114 58.000 -0.183 0.000 1.330 103 F CB -0.275 38.611 39.000 -0.191 0.000 1.067 103 F HN -0.039 nan 8.300 nan 0.000 0.565 104 G N -0.001 108.789 108.800 -0.017 0.000 3.414 104 G HA2 0.234 4.196 3.960 0.002 0.000 0.196 104 G HA3 0.234 4.196 3.960 0.002 0.000 0.196 104 G C 1.114 175.996 174.900 -0.031 0.000 1.486 104 G CA 0.363 45.466 45.100 0.004 0.000 0.811 104 G HN -0.012 nan 8.290 nan 0.000 0.704 105 V N -1.420 118.478 119.914 -0.027 0.000 2.809 105 V HA 0.351 4.472 4.120 0.002 0.000 0.256 105 V C 1.901 177.942 176.094 -0.088 0.000 1.080 105 V CA 1.386 63.660 62.300 -0.044 0.000 1.102 105 V CB -0.736 31.072 31.823 -0.025 0.000 0.705 105 V HN 2.089 nan 8.190 nan 0.000 0.475 106 G N -0.461 108.265 108.800 -0.123 0.000 2.160 106 G HA2 -0.222 3.739 3.960 0.002 0.000 0.251 106 G HA3 -0.222 3.739 3.960 0.002 0.000 0.251 106 G C 0.190 174.956 174.900 -0.223 0.000 1.008 106 G CA 0.915 45.904 45.100 -0.185 0.000 0.724 106 G HN 1.220 nan 8.290 nan 0.000 0.514 107 T N -1.701 112.725 114.554 -0.213 0.000 2.731 107 T HA 0.580 4.932 4.350 0.002 0.000 0.300 107 T C -0.927 173.642 174.700 -0.218 0.000 1.283 107 T CA -0.698 61.196 62.100 -0.345 0.000 1.005 107 T CB 0.497 69.200 68.868 -0.275 0.000 1.420 107 T HN 0.558 nan 8.240 nan 0.000 0.503 108 F N 3.289 123.233 119.950 -0.011 0.000 2.502 108 F HA 0.207 4.736 4.527 0.002 0.000 0.361 108 F C 1.405 177.239 175.800 0.058 0.000 1.157 108 F CA -0.697 57.259 58.000 -0.073 0.000 1.096 108 F CB -0.144 38.731 39.000 -0.209 0.000 1.141 108 F HN 0.581 nan 8.300 nan 0.000 0.579 109 D N 1.393 121.890 120.400 0.161 0.000 2.355 109 D HA -0.064 4.577 4.640 0.002 0.000 0.233 109 D C -0.139 176.183 176.300 0.037 0.000 0.997 109 D CA 0.750 54.796 54.000 0.075 0.000 0.920 109 D CB -0.680 40.122 40.800 0.003 0.000 1.063 109 D HN 0.329 nan 8.370 nan 0.000 0.465 110 Y N -0.608 119.760 120.300 0.114 0.000 2.320 110 Y HA 0.422 4.973 4.550 0.002 0.000 0.334 110 Y C -0.521 175.429 175.900 0.083 0.000 1.055 110 Y CA -0.823 57.369 58.100 0.154 0.000 1.143 110 Y CB 0.953 39.465 38.460 0.086 0.000 1.193 110 Y HN -0.044 nan 8.280 nan 0.000 0.477 111 W N 1.114 122.522 121.300 0.179 0.000 2.761 111 W HA 0.656 5.317 4.660 0.002 0.000 0.340 111 W C 0.302 176.919 176.519 0.164 0.000 1.072 111 W CA -1.301 56.122 57.345 0.131 0.000 1.215 111 W CB 1.230 30.714 29.460 0.040 0.000 1.420 111 W HN 0.675 nan 8.180 nan 0.000 0.519 112 G N 0.451 109.487 108.800 0.394 0.000 2.621 112 G HA2 0.157 4.119 3.960 0.002 0.000 0.271 112 G HA3 0.157 4.119 3.960 0.002 0.000 0.271 112 G C 0.327 175.441 174.900 0.357 0.000 1.236 112 G CA -0.235 45.039 45.100 0.290 0.000 0.958 112 G HN 0.551 nan 8.290 nan 0.000 0.512 113 Q N -1.030 118.901 119.800 0.218 0.000 2.172 113 Q HA 0.296 4.638 4.340 0.002 0.000 0.200 113 Q C 1.168 177.250 176.000 0.136 0.000 0.964 113 Q CA 1.379 57.288 55.803 0.176 0.000 0.855 113 Q CB -0.149 28.647 28.738 0.095 0.000 0.918 113 Q HN 1.361 nan 8.270 nan 0.000 0.444 114 G N -0.612 108.190 108.800 0.004 0.000 2.907 114 G HA2 -0.099 3.862 3.960 0.002 0.000 0.686 114 G HA3 -0.099 3.862 3.960 0.002 0.000 0.686 114 G C -0.764 174.046 174.900 -0.149 0.000 1.115 114 G CA -0.405 44.488 45.100 -0.344 0.000 0.760 114 G HN 0.144 nan 8.290 nan 0.000 0.620 115 T N 1.545 116.039 114.554 -0.099 0.000 2.848 115 T HA 0.570 4.921 4.350 0.002 0.000 0.285 115 T C -0.007 174.702 174.700 0.016 0.000 0.995 115 T CA -0.701 61.385 62.100 -0.022 0.000 0.970 115 T CB 2.109 70.982 68.868 0.009 0.000 0.976 115 T HN 1.205 nan 8.240 nan 0.000 0.441 116 L N 4.109 125.336 121.223 0.008 0.000 2.418 116 L HA 0.457 4.798 4.340 0.002 0.000 0.274 116 L C -0.745 176.153 176.870 0.046 0.000 1.135 116 L CA 0.132 54.997 54.840 0.042 0.000 0.870 116 L CB 0.210 42.276 42.059 0.012 0.000 1.154 116 L HN 0.541 nan 8.230 nan 0.000 0.462 117 V N 4.414 124.391 119.914 0.105 0.000 2.409 117 V HA 0.467 4.588 4.120 0.002 0.000 0.291 117 V C 0.103 176.256 176.094 0.098 0.000 1.020 117 V CA -0.506 61.819 62.300 0.042 0.000 0.848 117 V CB 1.548 33.307 31.823 -0.108 0.000 0.990 117 V HN 0.846 nan 8.190 nan 0.000 0.430 118 T N 4.338 118.937 114.554 0.075 0.000 2.792 118 T HA 0.606 4.957 4.350 0.002 0.000 0.280 118 T C -0.669 174.112 174.700 0.136 0.000 0.990 118 T CA -0.513 61.661 62.100 0.124 0.000 0.960 118 T CB 1.366 70.319 68.868 0.142 0.000 0.939 118 T HN 0.855 nan 8.240 nan 0.000 0.439 119 V N 3.593 123.588 119.914 0.134 0.000 2.394 119 V HA 0.933 5.054 4.120 0.002 0.000 0.282 119 V C -0.296 175.871 176.094 0.121 0.000 1.031 119 V CA 0.129 62.493 62.300 0.107 0.000 0.881 119 V CB 0.487 32.349 31.823 0.065 0.000 0.982 119 V HN 1.286 nan 8.190 nan 0.000 0.451 120 S N 2.922 118.687 115.700 0.109 0.000 2.627 120 S HA 0.414 4.885 4.470 0.002 0.000 0.268 120 S C 0.413 174.991 174.600 -0.038 0.000 1.130 120 S CA 0.058 58.277 58.200 0.033 0.000 0.819 120 S CB 1.113 64.335 63.200 0.037 0.000 1.100 120 S HN 0.877 nan 8.310 nan 0.000 0.465 121 S N 1.048 116.680 115.700 -0.113 0.000 2.395 121 S HA 0.327 4.798 4.470 0.002 0.000 0.225 121 S C 1.374 175.849 174.600 -0.208 0.000 1.027 121 S CA 0.603 58.728 58.200 -0.125 0.000 0.965 121 S CB -0.952 62.180 63.200 -0.114 0.000 0.812 121 S HN 1.332 nan 8.310 nan 0.000 0.482 122 A N 2.062 124.627 122.820 -0.426 0.000 2.615 122 A HA 0.242 4.563 4.320 0.002 0.000 0.230 122 A C 0.472 177.823 177.584 -0.389 0.000 1.062 122 A CA 0.182 51.853 52.037 -0.610 0.000 0.758 122 A CB 0.008 18.221 19.000 -1.312 0.000 0.995 122 A HN 0.332 nan 8.150 nan 0.000 0.511 123 S N 0.316 115.906 115.700 -0.183 0.000 2.565 123 S HA 0.441 4.912 4.470 0.002 0.000 0.290 123 S C 0.258 174.978 174.600 0.199 0.000 1.150 123 S CA -0.511 57.707 58.200 0.030 0.000 1.058 123 S CB 1.290 64.503 63.200 0.021 0.000 1.032 123 S HN 0.763 nan 8.310 nan 0.000 0.510 124 T N 3.685 118.413 114.554 0.290 0.000 2.778 124 T HA 0.079 4.430 4.350 0.002 0.000 0.282 124 T C 0.030 174.882 174.700 0.254 0.000 0.983 124 T CA 0.722 63.025 62.100 0.338 0.000 1.193 124 T CB -0.301 68.700 68.868 0.221 0.000 0.938 124 T HN 0.378 nan 8.240 nan 0.000 0.523 125 K N 1.999 122.575 120.400 0.293 0.000 2.468 125 K HA 0.549 4.870 4.320 0.002 0.000 0.252 125 K C 0.145 176.804 176.600 0.098 0.000 0.932 125 K CA -0.731 55.660 56.287 0.175 0.000 0.794 125 K CB 1.947 34.529 32.500 0.135 0.000 1.241 125 K HN 0.699 nan 8.250 nan 0.000 0.428 126 G N 2.995 111.824 108.800 0.049 0.000 2.507 126 G HA2 0.435 4.396 3.960 0.002 0.000 0.271 126 G HA3 0.435 4.396 3.960 0.002 0.000 0.271 126 G C -2.556 172.302 174.900 -0.070 0.000 1.189 126 G CA -0.979 44.090 45.100 -0.053 0.000 0.859 126 G HN 0.342 nan 8.290 nan 0.000 0.542 127 P HA 0.314 nan 4.420 nan 0.000 0.287 127 P C -0.339 176.891 177.300 -0.116 0.000 1.270 127 P CA -0.611 62.459 63.100 -0.050 0.000 0.844 127 P CB 1.660 33.329 31.700 -0.052 0.000 1.068 128 S N 0.383 115.980 115.700 -0.171 0.000 2.508 128 S HA 0.488 4.960 4.470 0.002 0.000 0.284 128 S C -0.229 174.051 174.600 -0.534 0.000 1.192 128 S CA -0.707 57.258 58.200 -0.392 0.000 1.070 128 S CB 0.598 63.483 63.200 -0.524 0.000 1.004 128 S HN 0.184 nan 8.310 nan 0.000 0.493 129 V N 4.040 123.631 119.914 -0.538 0.000 2.311 129 V HA 0.403 4.524 4.120 0.002 0.000 0.275 129 V C -0.963 174.928 176.094 -0.339 0.000 1.022 129 V CA -0.491 61.605 62.300 -0.340 0.000 0.830 129 V CB -0.266 31.443 31.823 -0.190 0.000 1.012 129 V HN 0.887 nan 8.190 nan 0.000 0.452 130 F N 6.842 126.812 119.950 0.033 0.000 2.427 130 F HA 0.491 5.019 4.527 0.002 0.000 0.346 130 F C -1.798 174.034 175.800 0.053 0.000 1.120 130 F CA -2.670 55.354 58.000 0.039 0.000 1.033 130 F CB 2.151 41.174 39.000 0.037 0.000 1.126 130 F HN 0.317 nan 8.300 nan 0.000 0.462 131 P HA 0.070 nan 4.420 nan 0.000 0.268 131 P C -0.902 176.499 177.300 0.169 0.000 1.205 131 P CA 0.054 63.269 63.100 0.192 0.000 0.771 131 P CB 1.075 32.872 31.700 0.162 0.000 0.858 132 L N 2.264 123.584 121.223 0.163 0.000 2.337 132 L HA 0.527 4.868 4.340 0.002 0.000 0.269 132 L C 0.514 177.451 176.870 0.112 0.000 1.018 132 L CA -0.781 54.134 54.840 0.125 0.000 0.876 132 L CB 1.139 43.274 42.059 0.127 0.000 1.236 132 L HN 0.337 nan 8.230 nan 0.000 0.436 133 A N 4.910 127.784 122.820 0.090 0.000 2.290 133 A HA 0.757 5.078 4.320 0.002 0.000 0.310 133 A C -2.158 175.462 177.584 0.059 0.000 1.202 133 A CA -1.346 50.741 52.037 0.084 0.000 0.837 133 A CB 0.151 19.200 19.000 0.082 0.000 1.139 133 A HN 0.439 nan 8.150 nan 0.000 0.509 134 P HA 0.061 nan 4.420 nan 0.000 0.261 134 P C 0.309 177.630 177.300 0.036 0.000 1.183 134 P CA 0.301 63.424 63.100 0.038 0.000 0.761 134 P CB 0.454 32.178 31.700 0.041 0.000 0.785 135 S N 1.796 117.512 115.700 0.026 0.000 2.624 135 S HA 0.337 4.808 4.470 0.002 0.000 0.263 135 S C 0.474 175.087 174.600 0.022 0.000 1.287 135 S CA -0.584 57.629 58.200 0.022 0.000 0.990 135 S CB 0.911 64.120 63.200 0.016 0.000 0.950 135 S HN 0.481 nan 8.310 nan 0.000 0.561 144 A N 3.191 126.001 122.820 -0.018 0.000 2.269 144 A HA 1.040 5.361 4.320 0.002 0.000 0.319 144 A C 0.510 178.063 177.584 -0.052 0.000 1.110 144 A CA -0.244 51.779 52.037 -0.023 0.000 0.847 144 A CB 1.127 20.122 19.000 -0.008 0.000 1.161 144 A HN 1.595 nan 8.150 nan 0.000 0.497 145 A N -0.048 122.746 122.820 -0.043 0.000 2.386 145 A HA 0.896 5.217 4.320 0.002 0.000 0.308 145 A C -0.821 176.729 177.584 -0.057 0.000 1.128 145 A CA -0.587 51.414 52.037 -0.059 0.000 0.789 145 A CB 1.266 20.255 19.000 -0.020 0.000 1.325 145 A HN 1.692 nan 8.150 nan 0.000 0.437 146 L N -0.469 120.708 121.223 -0.078 0.000 2.866 146 L HA 0.714 5.056 4.340 0.002 0.000 0.262 146 L C -0.242 176.618 176.870 -0.017 0.000 0.986 146 L CA 0.462 55.263 54.840 -0.065 0.000 0.925 146 L CB 2.106 44.045 42.059 -0.201 0.000 1.484 146 L HN 1.689 nan 8.230 nan 0.000 0.414 147 G N 0.626 109.519 108.800 0.155 0.000 2.317 147 G HA2 0.435 4.396 3.960 0.002 0.000 0.293 147 G HA3 0.435 4.396 3.960 0.002 0.000 0.293 147 G C -2.150 172.984 174.900 0.389 0.000 1.287 147 G CA -0.167 45.155 45.100 0.370 0.000 0.850 147 G HN 0.733 nan 8.290 nan 0.000 0.515 148 c N -0.563 118.256 118.600 0.364 0.000 2.626 148 c HA 0.745 5.316 4.570 0.002 0.000 0.310 148 c C -0.446 173.753 174.090 0.182 0.000 1.191 148 c CA -0.582 55.870 56.329 0.205 0.000 1.517 148 c CB 0.909 43.454 42.510 0.058 0.000 2.102 148 c HN 0.834 nan 8.230 nan 0.000 0.479 149 L N 4.019 125.343 121.223 0.167 0.000 2.276 149 L HA 0.620 4.962 4.340 0.002 0.000 0.286 149 L C -0.531 176.416 176.870 0.128 0.000 1.024 149 L CA 0.149 55.092 54.840 0.172 0.000 0.826 149 L CB 1.002 43.190 42.059 0.215 0.000 1.211 149 L HN 0.539 nan 8.230 nan 0.000 0.422 150 V N 5.889 125.879 119.914 0.127 0.000 2.304 150 V HA 0.396 4.517 4.120 0.002 0.000 0.262 150 V C 0.313 176.528 176.094 0.201 0.000 1.061 150 V CA -0.519 61.845 62.300 0.107 0.000 0.872 150 V CB 0.260 32.134 31.823 0.085 0.000 1.077 150 V HN 0.650 nan 8.190 nan 0.000 0.480 151 K N 2.804 123.284 120.400 0.133 0.000 2.270 151 K HA 0.438 4.760 4.320 0.002 0.000 0.255 151 K C -0.721 175.949 176.600 0.115 0.000 0.936 151 K CA -0.534 55.840 56.287 0.143 0.000 0.809 151 K CB 1.316 33.929 32.500 0.189 0.000 1.131 151 K HN 0.637 nan 8.250 nan 0.000 0.427 152 D N 1.479 121.922 120.400 0.072 0.000 2.846 152 D HA -0.182 4.460 4.640 0.002 0.000 0.231 152 D C -1.037 175.309 176.300 0.077 0.000 1.102 152 D CA 0.997 55.022 54.000 0.040 0.000 0.744 152 D CB -1.852 38.980 40.800 0.055 0.000 1.092 152 D HN 0.508 nan 8.370 nan 0.000 0.437 153 Y N -1.314 119.008 120.300 0.036 0.000 2.528 153 Y HA 0.790 5.341 4.550 0.002 0.000 0.335 153 Y C -0.752 175.281 175.900 0.221 0.000 1.093 153 Y CA -1.612 56.471 58.100 -0.029 0.000 1.134 153 Y CB 1.509 39.792 38.460 -0.294 0.000 1.253 153 Y HN -0.039 nan 8.280 nan 0.000 0.478 154 F N 3.586 123.669 119.950 0.223 0.000 2.635 154 F HA 0.631 5.159 4.527 0.002 0.000 0.314 154 F C -3.004 173.033 175.800 0.396 0.000 1.119 154 F CA -2.160 56.031 58.000 0.319 0.000 1.000 154 F CB 2.221 41.336 39.000 0.192 0.000 1.278 154 F HN 0.426 nan 8.300 nan 0.000 0.446 155 P HA 0.272 nan 4.420 nan 0.000 0.321 155 P C -1.060 176.168 177.300 -0.121 0.000 1.304 155 P CA -0.247 62.330 63.100 -0.873 0.000 0.759 155 P CB 0.877 31.982 31.700 -0.991 0.000 1.385 156 E N -0.029 119.972 120.200 -0.332 0.000 2.349 156 E HA 0.319 4.670 4.350 0.002 0.000 0.265 156 E C -1.763 174.748 176.600 -0.149 0.000 1.064 156 E CA -0.986 55.287 56.400 -0.211 0.000 0.886 156 E CB -0.026 29.420 29.700 -0.424 0.000 1.036 156 E HN 0.420 nan 8.360 nan 0.000 0.413 157 P HA 0.415 nan 4.420 nan 0.000 0.319 157 P C -1.006 176.228 177.300 -0.109 0.000 1.291 157 P CA -0.628 62.426 63.100 -0.077 0.000 0.817 157 P CB 0.933 32.587 31.700 -0.078 0.000 1.349 158 V N -3.902 115.911 119.914 -0.168 0.000 2.962 158 V HA 0.874 4.996 4.120 0.002 0.000 0.313 158 V C -0.499 175.515 176.094 -0.133 0.000 1.099 158 V CA -0.665 61.499 62.300 -0.227 0.000 0.971 158 V CB 1.187 32.700 31.823 -0.516 0.000 1.028 158 V HN 0.844 nan 8.190 nan 0.000 0.430 159 T N 0.199 114.684 114.554 -0.116 0.000 2.863 159 T HA 0.851 5.202 4.350 0.002 0.000 0.285 159 T C -0.670 173.975 174.700 -0.092 0.000 1.009 159 T CA -0.714 61.337 62.100 -0.081 0.000 0.989 159 T CB 1.589 70.418 68.868 -0.066 0.000 1.004 159 T HN 1.059 nan 8.240 nan 0.000 0.455 160 V N 2.536 122.407 119.914 -0.072 0.000 2.604 160 V HA 0.829 4.951 4.120 0.002 0.000 0.305 160 V C 0.211 176.250 176.094 -0.092 0.000 1.043 160 V CA -0.815 61.417 62.300 -0.114 0.000 0.888 160 V CB 1.605 33.372 31.823 -0.093 0.000 0.995 160 V HN 1.292 nan 8.190 nan 0.000 0.429 161 S N 2.014 117.612 115.700 -0.170 0.000 2.709 161 S HA 0.842 5.313 4.470 0.002 0.000 0.302 161 S C -1.786 172.674 174.600 -0.232 0.000 1.127 161 S CA -0.791 57.360 58.200 -0.082 0.000 0.905 161 S CB 1.951 65.131 63.200 -0.033 0.000 1.151 161 S HN 0.558 nan 8.310 nan 0.000 0.510 162 W N 0.730 122.034 121.300 0.007 0.000 2.739 162 W HA 0.524 5.185 4.660 0.002 0.000 0.331 162 W C -0.322 176.223 176.519 0.043 0.000 1.049 162 W CA -0.341 57.022 57.345 0.029 0.000 1.234 162 W CB 0.996 30.469 29.460 0.022 0.000 1.404 162 W HN 0.813 nan 8.180 nan 0.000 0.477 163 N N 2.040 120.900 118.700 0.267 0.000 2.707 163 N HA -0.252 4.490 4.740 0.002 0.000 0.253 163 N C 0.255 175.821 175.510 0.094 0.000 0.998 163 N CA 1.775 54.926 53.050 0.168 0.000 0.751 163 N CB -1.611 36.994 38.487 0.198 0.000 0.920 163 N HN 0.566 nan 8.380 nan 0.000 0.539 164 S N -3.200 112.530 115.700 0.050 0.000 3.476 164 S HA -0.155 4.316 4.470 0.002 0.000 0.309 164 S C 1.292 175.912 174.600 0.033 0.000 1.222 164 S CA 1.829 60.041 58.200 0.021 0.000 0.922 164 S CB -1.508 61.700 63.200 0.013 0.000 1.023 164 S HN 1.657 nan 8.310 nan 0.000 0.591 165 G N -0.772 108.067 108.800 0.063 0.000 2.179 165 G HA2 -0.037 3.924 3.960 0.002 0.000 0.220 165 G HA3 -0.037 3.924 3.960 0.002 0.000 0.220 165 G C 0.795 175.735 174.900 0.067 0.000 0.990 165 G CA 0.918 46.055 45.100 0.062 0.000 0.646 165 G HN 1.550 nan 8.290 nan 0.000 0.517 166 A N -0.513 122.354 122.820 0.078 0.000 1.874 166 A HA 0.549 4.871 4.320 0.002 0.000 0.214 166 A C 1.342 178.975 177.584 0.082 0.000 1.189 166 A CA 1.624 53.703 52.037 0.069 0.000 0.615 166 A CB -0.086 18.954 19.000 0.066 0.000 0.830 166 A HN 1.316 nan 8.150 nan 0.000 0.443 167 L N 0.687 121.988 121.223 0.129 0.000 2.342 167 L HA 0.392 4.733 4.340 0.002 0.000 0.285 167 L C 0.996 177.919 176.870 0.089 0.000 1.095 167 L CA 1.142 56.053 54.840 0.117 0.000 0.843 167 L CB 0.610 42.775 42.059 0.177 0.000 1.201 167 L HN 0.239 nan 8.230 nan 0.000 0.445 168 T N 1.122 115.692 114.554 0.026 0.000 3.028 168 T HA 0.164 4.515 4.350 0.002 0.000 0.250 168 T C 0.688 175.354 174.700 -0.057 0.000 0.979 168 T CA 0.467 62.568 62.100 0.003 0.000 1.004 168 T CB 0.120 68.992 68.868 0.007 0.000 1.120 168 T HN 0.512 nan 8.240 nan 0.000 0.482 169 S N -0.008 115.652 115.700 -0.065 0.000 2.523 169 S HA 0.492 4.963 4.470 0.002 0.000 0.275 169 S C 1.211 175.720 174.600 -0.151 0.000 1.281 169 S CA 0.649 58.792 58.200 -0.095 0.000 1.050 169 S CB 0.226 63.389 63.200 -0.062 0.000 0.937 169 S HN 1.060 nan 8.310 nan 0.000 0.492 170 G N 2.763 111.450 108.800 -0.188 0.000 2.157 170 G HA2 -0.206 3.756 3.960 0.002 0.000 0.248 170 G HA3 -0.206 3.756 3.960 0.002 0.000 0.248 170 G C 0.035 174.731 174.900 -0.340 0.000 0.979 170 G CA 0.043 45.009 45.100 -0.223 0.000 0.650 170 G HN 0.846 nan 8.290 nan 0.000 0.529 171 V N 2.105 121.790 119.914 -0.383 0.000 2.732 171 V HA 0.566 4.687 4.120 0.002 0.000 0.297 171 V C 0.322 176.063 176.094 -0.589 0.000 1.060 171 V CA -0.354 61.726 62.300 -0.366 0.000 1.038 171 V CB 1.401 33.114 31.823 -0.183 0.000 1.003 171 V HN 0.377 nan 8.190 nan 0.000 0.481 172 H N 1.927 120.920 119.070 -0.128 0.000 2.934 172 H HA 0.393 4.950 4.556 0.002 0.000 0.340 172 H C -0.336 174.865 175.328 -0.211 0.000 1.008 172 H CA -0.467 55.434 56.048 -0.245 0.000 1.317 172 H CB 2.104 31.629 29.762 -0.396 0.000 1.670 172 H HN 0.733 nan 8.280 nan 0.000 0.516 173 T N 1.240 115.741 114.554 -0.088 0.000 2.791 173 T HA 0.518 4.870 4.350 0.002 0.000 0.288 173 T C -0.255 174.409 174.700 -0.061 0.000 0.999 173 T CA -0.667 61.443 62.100 0.017 0.000 0.952 173 T CB 0.176 69.098 68.868 0.091 0.000 0.938 173 T HN 0.105 nan 8.240 nan 0.000 0.444 174 F N 4.340 124.363 119.950 0.121 0.000 2.384 174 F HA 0.445 4.973 4.527 0.002 0.000 0.338 174 F C -1.479 174.378 175.800 0.096 0.000 1.103 174 F CA -2.294 55.765 58.000 0.098 0.000 1.157 174 F CB 0.460 39.512 39.000 0.087 0.000 1.167 174 F HN 0.428 nan 8.300 nan 0.000 0.529 175 P HA 0.062 nan 4.420 nan 0.000 0.266 175 P C -0.734 176.693 177.300 0.212 0.000 1.193 175 P CA -0.257 62.955 63.100 0.186 0.000 0.770 175 P CB 0.410 32.200 31.700 0.150 0.000 0.836 176 A N 2.490 125.428 122.820 0.197 0.000 2.386 176 A HA 0.442 4.763 4.320 0.002 0.000 0.248 176 A C 0.414 178.127 177.584 0.217 0.000 1.082 176 A CA -0.333 51.840 52.037 0.227 0.000 0.789 176 A CB 0.053 19.206 19.000 0.256 0.000 1.025 176 A HN 0.499 nan 8.150 nan 0.000 0.490 177 V N 0.511 120.537 119.914 0.187 0.000 2.881 177 V HA 0.791 4.912 4.120 0.002 0.000 0.316 177 V C -0.487 175.666 176.094 0.097 0.000 1.070 177 V CA -0.974 61.407 62.300 0.135 0.000 0.976 177 V CB 1.509 33.370 31.823 0.064 0.000 1.038 177 V HN 1.022 nan 8.190 nan 0.000 0.446 178 L N 3.438 124.650 121.223 -0.017 0.000 2.280 178 L HA 0.563 4.904 4.340 0.002 0.000 0.287 178 L C 0.148 176.909 176.870 -0.181 0.000 1.023 178 L CA 0.198 54.875 54.840 -0.271 0.000 0.819 178 L CB 1.143 42.994 42.059 -0.346 0.000 1.212 178 L HN 0.917 nan 8.230 nan 0.000 0.420 179 Q N 1.964 121.648 119.800 -0.195 0.000 2.317 179 Q HA 0.226 4.567 4.340 0.002 0.000 0.229 179 Q C 1.262 177.188 176.000 -0.123 0.000 0.984 179 Q CA 0.298 56.028 55.803 -0.121 0.000 0.911 179 Q CB 0.999 29.679 28.738 -0.096 0.000 1.217 179 Q HN 0.837 nan 8.270 nan 0.000 0.501 180 S N -0.301 115.349 115.700 -0.084 0.000 2.440 180 S HA -0.213 4.258 4.470 0.002 0.000 0.238 180 S C 1.866 176.415 174.600 -0.085 0.000 1.010 180 S CA 1.396 59.551 58.200 -0.075 0.000 0.972 180 S CB -0.400 62.768 63.200 -0.053 0.000 0.774 180 S HN 0.702 nan 8.310 nan 0.000 0.501 181 S N 1.017 116.662 115.700 -0.090 0.000 2.447 181 S HA 0.269 4.741 4.470 0.002 0.000 0.233 181 S C 1.784 176.307 174.600 -0.130 0.000 1.006 181 S CA 1.128 59.273 58.200 -0.092 0.000 0.957 181 S CB -0.922 62.233 63.200 -0.074 0.000 0.773 181 S HN 1.619 nan 8.310 nan 0.000 0.507 182 G N 0.087 108.786 108.800 -0.169 0.000 2.201 182 G HA2 -0.157 3.805 3.960 0.002 0.000 0.212 182 G HA3 -0.157 3.805 3.960 0.002 0.000 0.212 182 G C -0.114 174.624 174.900 -0.269 0.000 0.994 182 G CA 0.073 45.038 45.100 -0.225 0.000 0.644 182 G HN 0.542 nan 8.290 nan 0.000 0.508 183 L N -0.047 121.045 121.223 -0.218 0.000 2.352 183 L HA 0.758 5.099 4.340 0.002 0.000 0.269 183 L C 0.420 177.108 176.870 -0.303 0.000 1.034 183 L CA -1.600 53.145 54.840 -0.158 0.000 0.806 183 L CB 0.871 42.888 42.059 -0.070 0.000 1.244 183 L HN 0.066 nan 8.230 nan 0.000 0.447 184 Y N -0.152 119.967 120.300 -0.301 0.000 2.403 184 Y HA 0.554 5.105 4.550 0.002 0.000 0.323 184 Y C 0.541 176.113 175.900 -0.547 0.000 1.226 184 Y CA -0.278 57.532 58.100 -0.485 0.000 1.235 184 Y CB 1.922 39.923 38.460 -0.765 0.000 1.248 184 Y HN 0.615 nan 8.280 nan 0.000 0.489 185 S N 2.051 117.694 115.700 -0.096 0.000 2.607 185 S HA 0.838 5.309 4.470 0.002 0.000 0.273 185 S C -1.635 173.073 174.600 0.180 0.000 1.148 185 S CA -0.848 57.383 58.200 0.052 0.000 0.833 185 S CB 1.973 65.209 63.200 0.059 0.000 1.130 185 S HN 0.851 nan 8.310 nan 0.000 0.470 186 L N 0.210 121.580 121.223 0.245 0.000 2.568 186 L HA 0.886 5.227 4.340 0.002 0.000 0.257 186 L C -1.467 175.532 176.870 0.215 0.000 1.024 186 L CA -0.257 54.733 54.840 0.248 0.000 0.854 186 L CB 1.840 44.086 42.059 0.312 0.000 1.460 186 L HN 0.870 nan 8.230 nan 0.000 0.409 187 S N 0.888 116.739 115.700 0.251 0.000 2.547 187 S HA 0.707 5.178 4.470 0.002 0.000 0.281 187 S C -1.489 173.364 174.600 0.422 0.000 1.118 187 S CA -0.383 57.976 58.200 0.266 0.000 0.947 187 S CB 1.766 65.046 63.200 0.133 0.000 1.053 187 S HN 0.687 nan 8.310 nan 0.000 0.482 188 S N 2.949 118.871 115.700 0.369 0.000 2.605 188 S HA 0.746 5.218 4.470 0.002 0.000 0.308 188 S C -0.829 174.050 174.600 0.466 0.000 1.113 188 S CA -0.520 57.933 58.200 0.421 0.000 1.049 188 S CB 0.645 64.079 63.200 0.390 0.000 1.001 188 S HN 0.942 nan 8.310 nan 0.000 0.480 189 V N 2.593 122.717 119.914 0.351 0.000 2.914 189 V HA 0.999 5.120 4.120 0.002 0.000 0.314 189 V C -0.545 175.492 176.094 -0.095 0.000 1.084 189 V CA -0.702 61.700 62.300 0.170 0.000 0.963 189 V CB 1.471 33.433 31.823 0.231 0.000 1.025 189 V HN 0.654 nan 8.190 nan 0.000 0.432 190 V N 2.142 121.851 119.914 -0.342 0.000 3.078 190 V HA 0.834 4.955 4.120 0.002 0.000 0.311 190 V C -0.130 175.764 176.094 -0.334 0.000 1.138 190 V CA 0.221 62.240 62.300 -0.469 0.000 1.007 190 V CB 2.933 34.195 31.823 -0.936 0.000 1.045 190 V HN 1.312 nan 8.190 nan 0.000 0.432 191 T N 3.113 117.515 114.554 -0.252 0.000 2.794 191 T HA 0.797 5.148 4.350 0.002 0.000 0.280 191 T C -0.521 174.067 174.700 -0.188 0.000 0.987 191 T CA -0.465 61.533 62.100 -0.170 0.000 0.993 191 T CB 1.276 70.097 68.868 -0.079 0.000 0.939 191 T HN 1.361 nan 8.240 nan 0.000 0.449 192 V N -0.886 118.935 119.914 -0.154 0.000 3.114 192 V HA 0.813 4.935 4.120 0.002 0.000 0.308 192 V C -3.030 173.044 176.094 -0.034 0.000 1.168 192 V CA -3.063 59.177 62.300 -0.100 0.000 1.015 192 V CB 1.954 33.700 31.823 -0.128 0.000 1.050 192 V HN 0.702 nan 8.190 nan 0.000 0.433 193 P HA 0.133 nan 4.420 nan 0.000 0.271 193 P C 0.873 178.191 177.300 0.029 0.000 1.216 193 P CA 0.407 63.515 63.100 0.014 0.000 0.776 193 P CB 1.542 33.254 31.700 0.021 0.000 0.881 194 S N 2.393 118.106 115.700 0.021 0.000 2.399 194 S HA -0.132 4.340 4.470 0.002 0.000 0.231 194 S C 1.816 176.437 174.600 0.035 0.000 1.022 194 S CA 1.800 60.016 58.200 0.028 0.000 0.983 194 S CB -0.870 62.341 63.200 0.018 0.000 0.803 194 S HN 0.607 nan 8.310 nan 0.000 0.480 195 S N 1.284 117.001 115.700 0.029 0.000 2.447 195 S HA -0.065 4.406 4.470 0.002 0.000 0.233 195 S C 1.968 176.587 174.600 0.032 0.000 1.006 195 S CA 1.131 59.346 58.200 0.026 0.000 0.957 195 S CB -0.801 62.410 63.200 0.019 0.000 0.773 195 S HN 0.738 nan 8.310 nan 0.000 0.507 196 S N 1.572 117.301 115.700 0.049 0.000 2.481 196 S HA 0.165 4.636 4.470 0.002 0.000 0.231 196 S C 0.747 175.381 174.600 0.056 0.000 0.996 196 S CA -0.218 58.016 58.200 0.056 0.000 0.942 196 S CB -0.888 62.372 63.200 0.100 0.000 0.768 196 S HN 0.509 nan 8.310 nan 0.000 0.520 197 L N 1.678 122.949 121.223 0.079 0.000 2.506 197 L HA 0.345 4.686 4.340 0.002 0.000 0.281 197 L C 1.777 178.668 176.870 0.034 0.000 1.228 197 L CA 0.724 55.614 54.840 0.084 0.000 0.850 197 L CB -0.235 41.875 42.059 0.085 0.000 1.110 197 L HN 0.507 nan 8.230 nan 0.000 0.496 198 G N 1.102 109.915 108.800 0.023 0.000 2.220 198 G HA2 -0.363 3.598 3.960 0.002 0.000 0.269 198 G HA3 -0.363 3.598 3.960 0.002 0.000 0.269 198 G C 0.749 175.637 174.900 -0.020 0.000 0.977 198 G CA 0.948 46.051 45.100 0.005 0.000 0.634 198 G HN 0.781 nan 8.290 nan 0.000 0.539 199 T N -4.841 109.689 114.554 -0.040 0.000 3.058 199 T HA 0.609 4.960 4.350 0.002 0.000 0.247 199 T C 1.173 175.813 174.700 -0.100 0.000 0.987 199 T CA 1.653 63.722 62.100 -0.052 0.000 1.062 199 T CB 0.077 68.927 68.868 -0.031 0.000 1.048 199 T HN 1.565 nan 8.240 nan 0.000 0.468 200 Q N 2.206 121.909 119.800 -0.161 0.000 2.274 200 Q HA 0.611 4.952 4.340 0.002 0.000 0.256 200 Q C 0.187 175.859 176.000 -0.546 0.000 0.927 200 Q CA -0.533 55.084 55.803 -0.310 0.000 0.939 200 Q CB 0.024 28.574 28.738 -0.313 0.000 1.201 200 Q HN 0.692 nan 8.270 nan 0.000 0.426 201 T N -0.490 113.804 114.554 -0.435 0.000 2.795 201 T HA 0.684 5.035 4.350 0.002 0.000 0.282 201 T C -0.689 173.809 174.700 -0.337 0.000 0.980 201 T CA -0.492 61.413 62.100 -0.326 0.000 1.012 201 T CB 0.313 69.111 68.868 -0.115 0.000 0.936 201 T HN 0.466 nan 8.240 nan 0.000 0.457 202 Y N 1.941 122.314 120.300 0.122 0.000 2.352 202 Y HA 0.696 5.247 4.550 0.002 0.000 0.339 202 Y C 0.028 176.072 175.900 0.240 0.000 0.992 202 Y CA -1.746 56.484 58.100 0.217 0.000 1.100 202 Y CB 1.560 40.163 38.460 0.238 0.000 1.192 202 Y HN 0.646 nan 8.280 nan 0.000 0.458 203 I N 3.641 124.466 120.570 0.424 0.000 2.512 203 I HA 0.324 4.495 4.170 0.002 0.000 0.287 203 I C -0.848 175.190 176.117 -0.131 0.000 1.069 203 I CA -0.752 60.633 61.300 0.143 0.000 1.056 203 I CB 1.294 39.334 38.000 0.067 0.000 1.229 203 I HN 0.741 nan 8.210 nan 0.000 0.429 204 c N 3.129 121.415 118.600 -0.523 0.000 2.401 204 c HA 0.618 5.189 4.570 0.002 0.000 0.365 204 c C -0.154 173.636 174.090 -0.500 0.000 1.250 204 c CA -0.688 55.028 56.329 -1.022 0.000 2.131 204 c CB -0.177 41.544 42.510 -1.315 0.000 2.445 204 c HN 0.811 nan 8.230 nan 0.000 0.550 205 N N 1.890 120.318 118.700 -0.454 0.000 2.518 205 N HA 0.541 5.283 4.740 0.002 0.000 0.254 205 N C -1.035 174.345 175.510 -0.216 0.000 0.979 205 N CA -0.443 52.456 53.050 -0.251 0.000 0.930 205 N CB 1.724 40.109 38.487 -0.171 0.000 1.152 205 N HN 0.643 nan 8.380 nan 0.000 0.505 206 V N 0.738 120.544 119.914 -0.181 0.000 2.472 206 V HA 0.777 4.898 4.120 0.002 0.000 0.290 206 V C 0.196 176.220 176.094 -0.116 0.000 1.037 206 V CA -0.741 61.466 62.300 -0.155 0.000 0.908 206 V CB 0.951 32.678 31.823 -0.159 0.000 0.985 206 V HN 0.788 nan 8.190 nan 0.000 0.454 207 N N 1.027 119.663 118.700 -0.106 0.000 2.310 207 N HA 0.522 5.263 4.740 0.002 0.000 0.292 207 N C -1.023 174.452 175.510 -0.058 0.000 1.049 207 N CA -0.737 52.267 53.050 -0.076 0.000 0.849 207 N CB 1.820 40.261 38.487 -0.076 0.000 1.532 207 N HN 0.926 nan 8.380 nan 0.000 0.479 208 H N 1.235 120.214 119.070 -0.153 0.000 2.991 208 H HA 0.437 4.994 4.556 0.002 0.000 0.304 208 H C 1.076 176.338 175.328 -0.110 0.000 1.040 208 H CA 0.220 56.166 56.048 -0.170 0.000 1.410 208 H CB 0.942 30.589 29.762 -0.191 0.000 1.529 208 H HN 0.860 nan 8.280 nan 0.000 0.509 209 K N 4.772 124.959 120.400 -0.355 0.000 2.009 209 K HA -0.047 4.274 4.320 0.002 0.000 0.210 209 K C -1.029 175.401 176.600 -0.284 0.000 1.049 209 K CA 1.470 57.600 56.287 -0.261 0.000 0.929 209 K CB -1.707 30.672 32.500 -0.201 0.000 0.714 209 K HN 0.487 nan 8.250 nan 0.000 0.440 210 P HA -0.131 nan 4.420 nan 0.000 0.218 210 P C 1.210 178.426 177.300 -0.140 0.000 1.148 210 P CA 1.833 64.775 63.100 -0.263 0.000 0.822 210 P CB 0.083 31.608 31.700 -0.292 0.000 0.784 211 S N -3.174 112.450 115.700 -0.127 0.000 2.572 211 S HA 0.175 4.646 4.470 0.002 0.000 0.228 211 S C 0.972 175.587 174.600 0.026 0.000 0.963 211 S CA 0.261 58.493 58.200 0.054 0.000 0.939 211 S CB -1.710 61.640 63.200 0.249 0.000 0.804 211 S HN 0.297 nan 8.310 nan 0.000 0.480 212 N N 0.462 119.140 118.700 -0.036 0.000 2.689 212 N HA -0.163 4.578 4.740 0.002 0.000 0.263 212 N C -0.033 175.473 175.510 -0.006 0.000 0.987 212 N CA 1.276 54.307 53.050 -0.031 0.000 0.782 212 N CB -2.453 36.017 38.487 -0.028 0.000 0.903 212 N HN 0.801 nan 8.380 nan 0.000 0.547 213 T N -1.720 112.840 114.554 0.011 0.000 2.863 213 T HA 0.846 5.197 4.350 0.002 0.000 0.285 213 T C -0.408 174.285 174.700 -0.012 0.000 1.009 213 T CA 0.670 62.777 62.100 0.012 0.000 0.989 213 T CB 1.220 70.111 68.868 0.040 0.000 1.004 213 T HN 1.569 nan 8.240 nan 0.000 0.455 214 K N 2.509 122.892 120.400 -0.030 0.000 2.616 214 K HA 0.739 5.060 4.320 0.002 0.000 0.255 214 K C -1.761 174.807 176.600 -0.054 0.000 0.995 214 K CA -0.576 55.682 56.287 -0.048 0.000 0.860 214 K CB 1.317 33.789 32.500 -0.046 0.000 1.264 214 K HN 0.817 nan 8.250 nan 0.000 0.451 215 V N 1.638 121.509 119.914 -0.072 0.000 3.114 215 V HA 0.714 4.835 4.120 0.002 0.000 0.308 215 V C -1.740 174.299 176.094 -0.093 0.000 1.168 215 V CA -0.689 61.568 62.300 -0.073 0.000 1.015 215 V CB 2.335 34.116 31.823 -0.071 0.000 1.050 215 V HN 0.968 nan 8.190 nan 0.000 0.433 216 D N 3.479 123.831 120.400 -0.080 0.000 2.646 216 D HA 0.650 5.292 4.640 0.002 0.000 0.245 216 D C -0.372 175.887 176.300 -0.068 0.000 1.099 216 D CA -0.225 53.720 54.000 -0.091 0.000 0.849 216 D CB 1.994 42.752 40.800 -0.070 0.000 1.448 216 D HN 0.765 nan 8.370 nan 0.000 0.489 217 K N -0.101 120.252 120.400 -0.077 0.000 2.345 217 K HA 0.696 5.017 4.320 0.002 0.000 0.255 217 K C 0.010 176.618 176.600 0.013 0.000 0.934 217 K CA -0.950 55.321 56.287 -0.027 0.000 0.801 217 K CB 0.724 33.211 32.500 -0.021 0.000 1.137 217 K HN 0.578 nan 8.250 nan 0.000 0.424 218 K N 0.772 121.200 120.400 0.047 0.000 2.368 218 K HA 0.565 4.886 4.320 0.002 0.000 0.282 218 K C -0.141 176.536 176.600 0.128 0.000 1.035 218 K CA -0.169 56.172 56.287 0.091 0.000 0.973 218 K CB 0.841 33.383 32.500 0.071 0.000 0.957 218 K HN 0.754 nan 8.250 nan 0.000 0.474 219 V N 4.277 124.311 119.914 0.200 0.000 2.334 219 V HA 0.385 4.506 4.120 0.002 0.000 0.281 219 V C -0.020 176.198 176.094 0.207 0.000 1.016 219 V CA -0.716 61.714 62.300 0.217 0.000 0.832 219 V CB 0.676 32.679 31.823 0.300 0.000 0.999 219 V HN 1.020 nan 8.190 nan 0.000 0.439 220 E N 5.195 125.483 120.200 0.147 0.000 2.312 220 E HA 0.690 5.041 4.350 0.002 0.000 0.267 220 E C -3.022 173.638 176.600 0.099 0.000 0.894 220 E CA -2.444 54.028 56.400 0.121 0.000 0.773 220 E CB 2.201 31.953 29.700 0.087 0.000 1.241 220 E HN 0.351 nan 8.360 nan 0.000 0.432 221 P HA 0.177 nan 4.420 nan 0.000 0.269 221 P C -0.617 176.715 177.300 0.053 0.000 1.209 221 P CA 0.019 63.159 63.100 0.067 0.000 0.776 221 P CB 0.535 32.270 31.700 0.059 0.000 0.876 222 K N 0.000 120.427 120.400 0.045 0.000 2.780 222 K HA 0.000 4.321 4.320 0.002 0.000 0.191 222 K CA 0.000 56.308 56.287 0.035 0.000 0.838 222 K CB 0.000 32.520 32.500 0.034 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543