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 2wd7_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVXQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.542 176.600 -0.097 0.000 1.382 2 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 2 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 3 A N 1.208 123.953 122.820 -0.124 0.000 2.477 3 A HA 0.484 2.982 4.320 -3.037 0.000 0.246 3 A C -2.000 175.450 177.584 -0.222 0.000 1.078 3 A CA -0.793 51.125 52.037 -0.198 0.000 0.770 3 A CB -0.408 18.463 19.000 -0.215 0.000 1.011 3 A HN 0.424 nan 8.150 nan 0.000 0.494 4 P HA 0.421 nan 4.420 nan 0.000 0.274 4 P C -0.530 176.671 177.300 -0.165 0.000 1.256 4 P CA -0.048 62.893 63.100 -0.265 0.000 0.795 4 P CB 0.995 32.420 31.700 -0.458 0.000 1.038 5 A N -0.023 122.812 122.820 0.024 0.000 2.414 5 A HA 0.745 3.243 4.320 -3.037 0.000 0.306 5 A C -1.038 176.672 177.584 0.210 0.000 1.054 5 A CA -0.628 51.450 52.037 0.068 0.000 0.724 5 A CB 1.518 20.535 19.000 0.028 0.000 1.267 5 A HN 0.597 nan 8.150 nan 0.000 0.418 6 A N 1.020 123.940 122.820 0.167 0.000 2.386 6 A HA 0.715 3.213 4.320 -3.037 0.000 0.311 6 A C -0.973 176.670 177.584 0.099 0.000 1.068 6 A CA -0.484 51.597 52.037 0.074 0.000 0.743 6 A CB 1.409 20.331 19.000 -0.131 0.000 1.258 6 A HN 1.189 nan 8.150 nan 0.000 0.429 7 V N 2.187 122.152 119.914 0.085 0.000 2.394 7 V HA 0.464 2.762 4.120 -3.037 0.000 0.282 7 V C -0.446 175.669 176.094 0.035 0.000 1.031 7 V CA -0.304 62.049 62.300 0.088 0.000 0.881 7 V CB 1.441 33.320 31.823 0.094 0.000 0.982 7 V HN 0.632 nan 8.190 nan 0.000 0.451 8 V N 4.345 124.296 119.914 0.061 0.000 2.407 8 V HA 0.406 2.704 4.120 -3.037 0.000 0.291 8 V C 0.365 176.522 176.094 0.105 0.000 1.018 8 V CA -0.620 61.707 62.300 0.045 0.000 0.842 8 V CB 2.003 33.847 31.823 0.036 0.000 0.996 8 V HN 0.997 nan 8.190 nan 0.000 0.426 9 T N 0.807 115.405 114.554 0.073 0.000 2.910 9 T HA 0.519 3.047 4.350 -3.037 0.000 0.293 9 T C 1.061 175.914 174.700 0.254 0.000 1.015 9 T CA 0.349 62.543 62.100 0.157 0.000 1.094 9 T CB 1.332 70.153 68.868 -0.078 0.000 0.968 9 T HN 1.937 nan 8.240 nan 0.000 0.521 10 G N 1.044 110.128 108.800 0.472 0.000 2.366 10 G HA2 -0.033 2.105 3.960 -3.037 0.000 0.299 10 G HA3 -0.033 2.105 3.960 -3.037 0.000 0.299 10 G C 0.674 175.665 174.900 0.151 0.000 1.020 10 G CA 0.044 45.295 45.100 0.252 0.000 1.026 10 G HN 1.544 nan 8.290 nan 0.000 0.512 11 A N -0.892 122.017 122.820 0.147 0.000 2.275 11 A HA 0.700 3.198 4.320 -3.037 0.000 0.212 11 A C 2.350 179.970 177.584 0.061 0.000 1.201 11 A CA 1.262 53.355 52.037 0.093 0.000 0.843 11 A CB -0.076 18.983 19.000 0.098 0.000 0.873 11 A HN 1.713 nan 8.150 nan 0.000 0.492 12 A N -0.238 122.618 122.820 0.060 0.000 2.014 12 A HA 0.148 2.646 4.320 -3.037 0.000 0.218 12 A C 1.067 178.651 177.584 -0.000 0.000 1.163 12 A CA 1.053 53.096 52.037 0.010 0.000 0.652 12 A CB 0.048 19.037 19.000 -0.017 0.000 0.808 12 A HN 0.423 nan 8.150 nan 0.000 0.449 13 K N -2.577 117.833 120.400 0.017 0.000 2.509 13 K HA 0.562 3.059 4.320 -3.037 0.000 0.266 13 K C 0.055 176.662 176.600 0.011 0.000 0.987 13 K CA -0.952 55.341 56.287 0.009 0.000 0.868 13 K CB 2.112 34.619 32.500 0.013 0.000 1.421 13 K HN 0.258 nan 8.250 nan 0.000 0.444 14 R N -0.291 120.211 120.500 0.003 0.000 3.853 14 R HA -0.334 2.183 4.340 -3.037 0.000 0.440 14 R C 1.503 177.801 176.300 -0.004 0.000 0.241 14 R CA 1.809 57.907 56.100 -0.003 0.000 1.395 14 R CB -1.535 28.763 30.300 -0.004 0.000 0.984 14 R HN 0.607 nan 8.270 nan 0.000 0.570 15 I N 0.296 120.861 120.570 -0.008 0.000 2.252 15 I HA -0.163 2.185 4.170 -3.037 0.000 0.245 15 I C 2.537 178.654 176.117 -0.001 0.000 1.102 15 I CA 1.815 63.109 61.300 -0.011 0.000 1.385 15 I CB -0.588 37.398 38.000 -0.024 0.000 1.064 15 I HN 0.740 nan 8.210 nan 0.000 0.414 16 G N 0.404 109.212 108.800 0.012 0.000 2.418 16 G HA2 -0.277 1.860 3.960 -3.037 0.000 0.217 16 G HA3 -0.277 1.860 3.960 -3.037 0.000 0.217 16 G C 1.782 176.695 174.900 0.022 0.000 1.158 16 G CA 0.615 45.730 45.100 0.024 0.000 0.771 16 G HN 0.255 nan 8.290 nan 0.000 0.545 17 R N 0.444 120.955 120.500 0.018 0.000 2.083 17 R HA -0.030 2.487 4.340 -3.037 0.000 0.237 17 R C 2.909 179.213 176.300 0.006 0.000 1.137 17 R CA 1.520 57.627 56.100 0.011 0.000 0.951 17 R CB -0.387 29.915 30.300 0.003 0.000 0.851 17 R HN 0.301 nan 8.270 nan 0.000 0.434 18 A N 0.883 123.705 122.820 0.003 0.000 1.902 18 A HA -0.143 2.354 4.320 -3.037 0.000 0.217 18 A C 2.137 179.723 177.584 0.003 0.000 1.181 18 A CA 1.389 53.428 52.037 0.003 0.000 0.623 18 A CB -0.477 18.522 19.000 -0.001 0.000 0.818 18 A HN 0.354 nan 8.150 nan 0.000 0.443 19 I N -0.246 120.322 120.570 -0.003 0.000 2.179 19 I HA -0.291 2.057 4.170 -3.037 0.000 0.242 19 I C 2.998 179.107 176.117 -0.013 0.000 1.088 19 I CA 1.139 62.430 61.300 -0.015 0.000 1.357 19 I CB -0.396 37.589 38.000 -0.025 0.000 1.051 19 I HN 0.351 nan 8.210 nan 0.000 0.409 20 A N 0.353 123.174 122.820 0.003 0.000 1.908 20 A HA -0.161 2.336 4.320 -3.037 0.000 0.218 20 A C 2.448 180.060 177.584 0.047 0.000 1.181 20 A CA 1.845 53.894 52.037 0.020 0.000 0.627 20 A CB -0.995 18.022 19.000 0.029 0.000 0.818 20 A HN 0.252 nan 8.150 nan 0.000 0.445 21 V N 0.010 119.945 119.914 0.034 0.000 2.295 21 V HA -0.257 2.041 4.120 -3.037 0.000 0.246 21 V C 2.485 178.631 176.094 0.086 0.000 1.049 21 V CA 2.355 64.687 62.300 0.054 0.000 1.024 21 V CB -0.578 31.260 31.823 0.026 0.000 0.648 21 V HN 0.534 nan 8.190 nan 0.000 0.447 22 K N -0.516 119.914 120.400 0.051 0.000 2.103 22 K HA -0.040 2.458 4.320 -3.037 0.000 0.204 22 K C 2.122 178.757 176.600 0.059 0.000 1.052 22 K CA 1.056 57.372 56.287 0.049 0.000 0.945 22 K CB -0.215 32.301 32.500 0.027 0.000 0.722 22 K HN 0.351 nan 8.250 nan 0.000 0.443 23 L N 0.264 121.504 121.223 0.028 0.000 2.046 23 L HA -0.230 2.288 4.340 -3.037 0.000 0.208 23 L C 2.725 179.699 176.870 0.173 0.000 1.077 23 L CA 1.280 56.121 54.840 0.003 0.000 0.747 23 L CB -0.553 41.393 42.059 -0.189 0.000 0.896 23 L HN 0.377 nan 8.230 nan 0.000 0.432 24 H N 0.314 119.421 119.070 0.062 0.000 2.321 24 H HA -0.180 2.553 4.556 -3.038 0.000 0.300 24 H C 2.164 177.523 175.328 0.052 0.000 1.087 24 H CA 1.866 57.950 56.048 0.060 0.000 1.319 24 H CB 0.195 29.973 29.762 0.026 0.000 1.379 24 H HN 0.436 nan 8.280 nan 0.000 0.501 25 Q N -0.480 119.389 119.800 0.116 0.000 2.181 25 Q HA -0.099 2.419 4.340 -3.037 0.000 0.205 25 Q C 2.052 178.060 176.000 0.014 0.000 0.980 25 Q CA 1.852 57.685 55.803 0.051 0.000 0.862 25 Q CB 0.092 28.874 28.738 0.074 0.000 0.905 25 Q HN 0.402 nan 8.270 nan 0.000 0.429 26 T N -1.316 113.276 114.554 0.063 0.000 3.035 26 T HA 0.045 2.572 4.350 -3.037 0.000 0.268 26 T C 1.136 175.835 174.700 -0.002 0.000 1.109 26 T CA 1.045 63.192 62.100 0.079 0.000 1.119 26 T CB 0.187 69.171 68.868 0.194 0.000 0.900 26 T HN 0.608 nan 8.240 nan 0.000 0.503 27 G N -0.139 108.619 108.800 -0.069 0.000 2.227 27 G HA2 -0.156 1.982 3.960 -3.037 0.000 0.168 27 G HA3 -0.156 1.982 3.960 -3.037 0.000 0.168 27 G C -0.166 174.564 174.900 -0.282 0.000 1.006 27 G CA -0.808 44.168 45.100 -0.207 0.000 0.684 27 G HN 0.460 nan 8.290 nan 0.000 0.489 28 Y N 1.606 121.792 120.300 -0.189 0.000 2.359 28 Y HA 0.567 3.292 4.550 -3.042 0.000 0.330 28 Y C 1.479 177.233 175.900 -0.243 0.000 1.143 28 Y CA -0.134 57.859 58.100 -0.179 0.000 1.318 28 Y CB 0.584 38.985 38.460 -0.097 0.000 1.234 28 Y HN 0.085 nan 8.280 nan 0.000 0.522 29 R N 1.663 122.032 120.500 -0.219 0.000 2.490 29 R HA 0.561 3.079 4.340 -3.037 0.000 0.278 29 R C -1.224 174.887 176.300 -0.315 0.000 1.069 29 R CA -0.609 55.193 56.100 -0.498 0.000 1.080 29 R CB 0.877 30.424 30.300 -1.256 0.000 1.030 29 R HN 0.363 nan 8.270 nan 0.000 0.491 30 V N 2.866 122.722 119.914 -0.098 0.000 2.709 30 V HA 0.255 2.552 4.120 -3.037 0.000 0.308 30 V C -0.419 175.899 176.094 0.373 0.000 1.062 30 V CA -0.918 61.477 62.300 0.160 0.000 0.901 30 V CB 2.258 34.166 31.823 0.140 0.000 1.003 30 V HN 0.440 nan 8.190 nan 0.000 0.425 31 V N 5.797 125.914 119.914 0.338 0.000 2.364 31 V HA 0.408 2.706 4.120 -3.037 0.000 0.272 31 V C 0.035 176.245 176.094 0.193 0.000 1.036 31 V CA -0.202 62.257 62.300 0.266 0.000 0.880 31 V CB 1.223 33.170 31.823 0.207 0.000 0.991 31 V HN 0.672 nan 8.190 nan 0.000 0.460 32 I N 5.925 126.603 120.570 0.181 0.000 2.269 32 I HA 0.226 2.573 4.170 -3.037 0.000 0.293 32 I C 0.625 176.872 176.117 0.217 0.000 1.106 32 I CA -0.153 61.248 61.300 0.167 0.000 1.248 32 I CB 0.020 38.095 38.000 0.126 0.000 1.444 32 I HN 0.662 nan 8.210 nan 0.000 0.497 33 H N 8.020 127.167 119.070 0.128 0.000 2.629 33 H HA 0.265 2.999 4.556 -3.038 0.000 0.357 33 H C -1.446 173.994 175.328 0.187 0.000 1.121 33 H CA -0.003 56.107 56.048 0.103 0.000 1.406 33 H CB 1.123 30.909 29.762 0.041 0.000 1.456 33 H HN 0.566 nan 8.280 nan 0.000 0.579 34 Y N 1.934 121.727 120.300 -0.845 0.000 2.625 34 Y HA 0.256 2.983 4.550 -3.038 0.000 0.338 34 Y C 0.082 175.674 175.900 -0.514 0.000 1.123 34 Y CA -0.930 56.833 58.100 -0.562 0.000 1.046 34 Y CB 1.043 39.382 38.460 -0.202 0.000 1.299 34 Y HN 0.713 nan 8.280 nan 0.000 0.464 35 H N 0.420 119.381 119.070 -0.181 0.000 2.334 35 H HA 0.251 2.985 4.556 -3.037 0.000 0.307 35 H C 0.137 175.521 175.328 0.093 0.000 1.092 35 H CA 0.476 56.462 56.048 -0.104 0.000 1.567 35 H CB 0.585 30.363 29.762 0.027 0.000 1.505 35 H HN 0.735 nan 8.280 nan 0.000 0.637 36 N N 0.435 119.078 118.700 -0.096 0.000 2.388 36 N HA 0.022 2.940 4.740 -3.037 0.000 0.176 36 N C 0.005 175.541 175.510 0.043 0.000 1.062 36 N CA 0.253 53.236 53.050 -0.112 0.000 0.895 36 N CB 0.695 39.063 38.487 -0.198 0.000 1.018 36 N HN 0.046 nan 8.380 nan 0.000 0.456 37 S N 1.173 116.929 115.700 0.094 0.000 3.965 37 S HA 0.355 3.003 4.470 -3.037 0.000 0.195 37 S C 1.288 175.685 174.600 -0.337 0.000 1.449 37 S CA -0.421 57.740 58.200 -0.064 0.000 0.965 37 S CB 0.516 63.696 63.200 -0.034 0.000 1.459 37 S HN 0.301 nan 8.310 nan 0.000 0.476 38 A N 1.846 124.430 122.820 -0.394 0.000 1.873 38 A HA -0.129 2.369 4.320 -3.037 0.000 0.215 38 A C 2.033 179.334 177.584 -0.472 0.000 1.186 38 A CA 1.377 52.965 52.037 -0.748 0.000 0.616 38 A CB -0.396 18.434 19.000 -0.284 0.000 0.823 38 A HN 0.631 nan 8.150 nan 0.000 0.442 39 E N -0.210 119.839 120.200 -0.252 0.000 2.077 39 E HA -0.122 2.405 4.350 -3.037 0.000 0.193 39 E C 2.124 178.625 176.600 -0.165 0.000 0.989 39 E CA 1.102 57.401 56.400 -0.168 0.000 0.800 39 E CB -0.262 29.375 29.700 -0.105 0.000 0.746 39 E HN 0.536 nan 8.360 nan 0.000 0.452 40 A N 0.998 123.719 122.820 -0.165 0.000 1.902 40 A HA -0.105 2.393 4.320 -3.037 0.000 0.217 40 A C 2.367 179.861 177.584 -0.150 0.000 1.181 40 A CA 1.800 53.761 52.037 -0.127 0.000 0.623 40 A CB -0.763 18.182 19.000 -0.093 0.000 0.818 40 A HN 0.414 nan 8.150 nan 0.000 0.443 41 A N -0.595 122.072 122.820 -0.256 0.000 1.873 41 A HA 0.030 2.528 4.320 -3.037 0.000 0.215 41 A C 2.224 179.709 177.584 -0.164 0.000 1.186 41 A CA 1.708 53.606 52.037 -0.232 0.000 0.616 41 A CB -0.930 17.800 19.000 -0.448 0.000 0.823 41 A HN 0.380 nan 8.150 nan 0.000 0.442 42 V N -0.182 119.609 119.914 -0.206 0.000 2.343 42 V HA -0.221 2.076 4.120 -3.037 0.000 0.247 42 V C 2.841 178.887 176.094 -0.080 0.000 1.051 42 V CA 2.348 64.579 62.300 -0.116 0.000 1.036 42 V CB -0.806 30.948 31.823 -0.115 0.000 0.654 42 V HN 0.685 nan 8.190 nan 0.000 0.451 43 S N -0.256 115.392 115.700 -0.087 0.000 2.382 43 S HA -0.184 2.464 4.470 -3.037 0.000 0.228 43 S C 1.941 176.508 174.600 -0.056 0.000 1.027 43 S CA 1.837 60.000 58.200 -0.062 0.000 0.991 43 S CB -0.323 62.841 63.200 -0.059 0.000 0.823 43 S HN 0.429 nan 8.310 nan 0.000 0.469 44 L N 2.007 123.193 121.223 -0.062 0.000 1.994 44 L HA 0.138 2.656 4.340 -3.037 0.000 0.208 44 L C 2.576 179.407 176.870 -0.066 0.000 1.071 44 L CA 2.198 57.003 54.840 -0.058 0.000 0.745 44 L CB -1.410 40.620 42.059 -0.047 0.000 0.892 44 L HN 0.314 nan 8.230 nan 0.000 0.431 45 A N -0.547 122.245 122.820 -0.047 0.000 1.892 45 A HA -0.277 2.221 4.320 -3.037 0.000 0.218 45 A C 2.005 179.567 177.584 -0.037 0.000 1.188 45 A CA 2.158 54.176 52.037 -0.030 0.000 0.631 45 A CB -1.079 17.924 19.000 0.006 0.000 0.822 45 A HN 0.570 nan 8.150 nan 0.000 0.447 46 D N -0.783 119.598 120.400 -0.032 0.000 2.092 46 D HA -0.163 2.654 4.640 -3.037 0.000 0.193 46 D C 1.906 178.186 176.300 -0.033 0.000 0.994 46 D CA 1.492 55.477 54.000 -0.025 0.000 0.828 46 D CB -0.470 40.316 40.800 -0.023 0.000 0.963 46 D HN 0.706 nan 8.370 nan 0.000 0.450 47 E N 0.227 120.399 120.200 -0.046 0.000 2.049 47 E HA -0.190 2.337 4.350 -3.037 0.000 0.198 47 E C 2.278 178.831 176.600 -0.078 0.000 1.007 47 E CA 0.896 57.266 56.400 -0.051 0.000 0.809 47 E CB -0.148 29.521 29.700 -0.052 0.000 0.749 47 E HN 0.229 nan 8.360 nan 0.000 0.450 48 L N 0.787 121.915 121.223 -0.157 0.000 2.046 48 L HA -0.182 2.336 4.340 -3.037 0.000 0.208 48 L C 2.279 179.057 176.870 -0.154 0.000 1.077 48 L CA 0.867 55.501 54.840 -0.343 0.000 0.747 48 L CB -0.560 41.104 42.059 -0.658 0.000 0.896 48 L HN 0.167 nan 8.230 nan 0.000 0.432 49 N N 0.359 119.026 118.700 -0.056 0.000 2.381 49 N HA -0.182 2.736 4.740 -3.037 0.000 0.182 49 N C 1.736 177.267 175.510 0.036 0.000 1.025 49 N CA 0.982 54.049 53.050 0.029 0.000 0.888 49 N CB -0.079 38.430 38.487 0.038 0.000 0.965 49 N HN 0.367 nan 8.380 nan 0.000 0.438 50 K N 1.095 121.505 120.400 0.015 0.000 2.103 50 K HA -0.116 2.382 4.320 -3.037 0.000 0.204 50 K C 1.787 178.410 176.600 0.039 0.000 1.052 50 K CA 0.965 57.264 56.287 0.021 0.000 0.945 50 K CB 0.129 32.633 32.500 0.007 0.000 0.722 50 K HN -0.101 nan 8.250 nan 0.000 0.443 51 E N 0.613 120.847 120.200 0.056 0.000 2.017 51 E HA -0.077 2.451 4.350 -3.037 0.000 0.193 51 E C -0.193 176.470 176.600 0.106 0.000 0.997 51 E CA 1.409 57.868 56.400 0.098 0.000 0.804 51 E CB 0.287 30.091 29.700 0.174 0.000 0.757 51 E HN 0.125 nan 8.360 nan 0.000 0.448 52 R N -0.050 120.540 120.500 0.151 0.000 2.514 52 R HA 0.393 2.911 4.340 -3.037 0.000 0.296 52 R C -0.999 175.366 176.300 0.108 0.000 1.012 52 R CA -0.451 55.711 56.100 0.104 0.000 0.897 52 R CB 2.106 32.450 30.300 0.073 0.000 1.184 52 R HN -0.033 nan 8.270 nan 0.000 0.440 53 S N 2.282 118.025 115.700 0.072 0.000 2.558 53 S HA -0.058 2.590 4.470 -3.037 0.000 0.288 53 S C 0.845 175.501 174.600 0.094 0.000 1.318 53 S CA 0.120 58.364 58.200 0.072 0.000 1.056 53 S CB 0.191 63.422 63.200 0.053 0.000 0.853 53 S HN 0.808 nan 8.310 nan 0.000 0.505 54 N N 0.575 119.344 118.700 0.114 0.000 2.740 54 N HA -0.178 2.740 4.740 -3.037 0.000 0.248 54 N C 0.583 176.237 175.510 0.241 0.000 1.062 54 N CA 1.187 54.337 53.050 0.167 0.000 0.704 54 N CB -1.274 37.296 38.487 0.138 0.000 0.968 54 N HN 0.830 nan 8.380 nan 0.000 0.547 55 T N -4.136 110.545 114.554 0.212 0.000 3.040 55 T HA 0.655 3.183 4.350 -3.037 0.000 0.266 55 T C 0.348 175.169 174.700 0.203 0.000 1.005 55 T CA 0.312 62.500 62.100 0.146 0.000 0.906 55 T CB 0.635 69.610 68.868 0.178 0.000 1.082 55 T HN 0.559 nan 8.240 nan 0.000 0.531 56 A N 1.381 124.377 122.820 0.294 0.000 2.398 56 A HA 0.794 3.291 4.320 -3.037 0.000 0.301 56 A C -0.534 177.215 177.584 0.275 0.000 1.041 56 A CA -0.743 51.460 52.037 0.277 0.000 0.711 56 A CB 1.782 20.820 19.000 0.064 0.000 1.240 56 A HN 0.903 nan 8.150 nan 0.000 0.420 57 V N 0.610 120.694 119.914 0.283 0.000 3.074 57 V HA 0.948 3.245 4.120 -3.037 0.000 0.314 57 V C 0.183 176.356 176.094 0.132 0.000 1.117 57 V CA -0.321 62.058 62.300 0.132 0.000 1.014 57 V CB 1.075 32.896 31.823 -0.003 0.000 1.057 57 V HN 1.698 nan 8.190 nan 0.000 0.438 61 A N 2.744 125.498 122.820 -0.111 0.000 2.594 61 A HA 0.544 3.042 4.320 -3.037 0.000 0.296 61 A C -1.764 175.896 177.584 0.127 0.000 1.061 61 A CA -0.608 51.480 52.037 0.085 0.000 0.689 61 A CB 1.702 20.770 19.000 0.113 0.000 1.280 61 A HN 0.580 nan 8.150 nan 0.000 0.406 62 D N 1.206 121.605 120.400 -0.002 0.000 2.277 62 D HA 0.454 3.272 4.640 -3.037 0.000 0.249 62 D C 0.362 176.574 176.300 -0.146 0.000 1.134 62 D CA -0.079 53.759 54.000 -0.269 0.000 0.863 62 D CB 0.917 41.625 40.800 -0.154 0.000 1.143 62 D HN 0.377 nan 8.370 nan 0.000 0.458 63 L N 2.657 123.776 121.223 -0.174 0.000 2.700 63 L HA 0.139 2.657 4.340 -3.037 0.000 0.234 63 L C 0.754 177.588 176.870 -0.060 0.000 1.156 63 L CA -0.126 54.659 54.840 -0.091 0.000 0.946 63 L CB 0.045 42.055 42.059 -0.082 0.000 1.216 63 L HN 0.274 nan 8.230 nan 0.000 0.493 64 T N 0.865 115.375 114.554 -0.073 0.000 2.946 64 T HA -0.081 2.446 4.350 -3.037 0.000 0.311 64 T C 0.531 175.228 174.700 -0.005 0.000 1.063 64 T CA 0.063 62.152 62.100 -0.019 0.000 1.139 64 T CB 0.378 69.242 68.868 -0.006 0.000 0.994 64 T HN 0.255 nan 8.240 nan 0.000 0.547 65 N N 1.743 120.449 118.700 0.010 0.000 2.458 65 N HA 0.160 3.078 4.740 -3.037 0.000 0.258 65 N C -0.208 175.310 175.510 0.013 0.000 1.219 65 N CA 0.070 53.128 53.050 0.013 0.000 0.902 65 N CB 0.318 38.813 38.487 0.013 0.000 1.076 65 N HN 0.805 nan 8.380 nan 0.000 0.455 66 S N 1.785 117.493 115.700 0.013 0.000 2.643 66 S HA 0.071 2.719 4.470 -3.037 0.000 0.266 66 S C 0.603 175.212 174.600 0.015 0.000 1.130 66 S CA -0.869 57.339 58.200 0.013 0.000 0.817 66 S CB 0.451 63.658 63.200 0.012 0.000 1.107 66 S HN 0.722 nan 8.310 nan 0.000 0.471 67 N N 0.769 119.477 118.700 0.013 0.000 2.364 67 N HA -0.128 2.790 4.740 -3.037 0.000 0.183 67 N C 1.605 177.123 175.510 0.013 0.000 1.022 67 N CA 1.880 54.938 53.050 0.014 0.000 0.883 67 N CB -0.898 37.596 38.487 0.011 0.000 0.965 67 N HN 1.186 nan 8.380 nan 0.000 0.438 68 V N -3.088 116.832 119.914 0.011 0.000 3.590 68 V HA 0.185 2.483 4.120 -3.037 0.000 0.265 68 V C 2.174 178.272 176.094 0.007 0.000 1.239 68 V CA -0.049 62.256 62.300 0.009 0.000 1.117 68 V CB -0.708 31.119 31.823 0.008 0.000 0.818 68 V HN 0.058 nan 8.190 nan 0.000 0.451 69 L N 1.750 122.979 121.223 0.009 0.000 2.013 69 L HA 0.008 2.526 4.340 -3.037 0.000 0.212 69 L C 0.014 176.888 176.870 0.007 0.000 1.073 69 L CA 2.730 57.573 54.840 0.006 0.000 0.753 69 L CB -1.717 40.349 42.059 0.013 0.000 0.890 69 L HN 0.280 nan 8.230 nan 0.000 0.432 70 P HA -0.189 nan 4.420 nan 0.000 0.216 70 P C 1.560 178.857 177.300 -0.005 0.000 1.153 70 P CA 2.158 65.264 63.100 0.009 0.000 0.858 70 P CB -0.237 31.476 31.700 0.021 0.000 0.789 71 A N -0.648 122.171 122.820 -0.002 0.000 1.877 71 A HA -0.178 2.320 4.320 -3.037 0.000 0.216 71 A C 2.377 179.957 177.584 -0.006 0.000 1.186 71 A CA 2.237 54.271 52.037 -0.005 0.000 0.620 71 A CB -1.571 17.427 19.000 -0.002 0.000 0.822 71 A HN 0.127 nan 8.150 nan 0.000 0.443 72 S N -0.679 115.017 115.700 -0.006 0.000 2.374 72 S HA -0.237 2.410 4.470 -3.037 0.000 0.227 72 S C 1.958 176.548 174.600 -0.017 0.000 1.037 72 S CA 1.587 59.782 58.200 -0.008 0.000 1.024 72 S CB -0.791 62.403 63.200 -0.011 0.000 0.861 72 S HN 0.723 nan 8.310 nan 0.000 0.456 73 C N 1.222 120.507 119.300 -0.024 0.000 2.446 73 C HA -0.017 2.621 4.460 -3.037 0.000 0.277 73 C C 2.682 177.663 174.990 -0.014 0.000 1.275 73 C CA 0.473 59.471 59.018 -0.033 0.000 1.727 73 C CB -1.210 26.505 27.740 -0.041 0.000 2.010 73 C HN 0.675 nan 8.230 nan 0.000 0.486 74 E N 0.982 121.173 120.200 -0.014 0.000 2.130 74 E HA -0.296 2.232 4.350 -3.037 0.000 0.196 74 E C 2.017 178.623 176.600 0.010 0.000 0.998 74 E CA 1.713 58.108 56.400 -0.008 0.000 0.806 74 E CB -0.092 29.595 29.700 -0.022 0.000 0.738 74 E HN 0.621 nan 8.360 nan 0.000 0.459 75 E N 0.539 120.744 120.200 0.008 0.000 2.106 75 E HA -0.134 2.393 4.350 -3.037 0.000 0.192 75 E C 1.855 178.475 176.600 0.033 0.000 0.984 75 E CA 1.058 57.468 56.400 0.016 0.000 0.806 75 E CB -0.217 29.488 29.700 0.008 0.000 0.750 75 E HN 0.387 nan 8.360 nan 0.000 0.458 76 I N 0.384 120.971 120.570 0.029 0.000 2.179 76 I HA -0.249 2.099 4.170 -3.037 0.000 0.242 76 I C 1.888 178.052 176.117 0.077 0.000 1.088 76 I CA 0.633 61.959 61.300 0.042 0.000 1.357 76 I CB -0.279 37.720 38.000 -0.001 0.000 1.051 76 I HN 0.199 nan 8.210 nan 0.000 0.409 77 I N 0.830 121.458 120.570 0.098 0.000 2.163 77 I HA -0.288 2.060 4.170 -3.037 0.000 0.243 77 I C 2.214 178.483 176.117 0.253 0.000 1.085 77 I CA 1.614 63.024 61.300 0.183 0.000 1.347 77 I CB -1.777 36.338 38.000 0.193 0.000 1.044 77 I HN 0.313 nan 8.210 nan 0.000 0.408 78 N N 1.069 119.866 118.700 0.163 0.000 2.137 78 N HA -0.142 2.776 4.740 -3.037 0.000 0.190 78 N C 2.011 177.604 175.510 0.137 0.000 1.017 78 N CA 1.545 54.684 53.050 0.148 0.000 0.859 78 N CB -0.335 38.180 38.487 0.047 0.000 1.002 78 N HN 0.287 nan 8.380 nan 0.000 0.428 79 S N -0.222 115.524 115.700 0.077 0.000 2.382 79 S HA -0.124 2.524 4.470 -3.037 0.000 0.228 79 S C 2.264 176.839 174.600 -0.042 0.000 1.027 79 S CA 0.743 58.950 58.200 0.012 0.000 0.991 79 S CB -0.582 62.624 63.200 0.009 0.000 0.823 79 S HN 0.530 nan 8.310 nan 0.000 0.469 80 C N 1.133 120.439 119.300 0.010 0.000 2.432 80 C HA -0.068 2.569 4.460 -3.037 0.000 0.277 80 C C 2.261 177.182 174.990 -0.115 0.000 1.249 80 C CA 0.597 59.592 59.018 -0.038 0.000 1.725 80 C CB -1.661 26.081 27.740 0.004 0.000 2.028 80 C HN 0.566 nan 8.230 nan 0.000 0.477 81 F N 1.048 121.000 119.950 0.002 0.000 2.095 81 F HA -0.099 2.606 4.527 -3.036 0.000 0.298 81 F C 2.717 178.489 175.800 -0.046 0.000 1.104 81 F CA 1.991 59.985 58.000 -0.009 0.000 1.232 81 F CB -0.515 38.469 39.000 -0.025 0.000 0.987 81 F HN 0.175 nan 8.300 nan 0.000 0.475 82 R N -0.038 120.517 120.500 0.091 0.000 2.081 82 R HA -0.124 2.394 4.340 -3.037 0.000 0.235 82 R C 2.439 178.669 176.300 -0.116 0.000 1.131 82 R CA 1.224 57.321 56.100 -0.004 0.000 0.960 82 R CB -0.809 29.480 30.300 -0.019 0.000 0.856 82 R HN 0.301 nan 8.270 nan 0.000 0.436 83 A N 0.236 122.873 122.820 -0.304 0.000 1.873 83 A HA -0.084 2.413 4.320 -3.037 0.000 0.215 83 A C 1.546 178.820 177.584 -0.517 0.000 1.186 83 A CA 1.198 52.846 52.037 -0.648 0.000 0.616 83 A CB -0.223 17.964 19.000 -1.355 0.000 0.823 83 A HN 0.337 nan 8.150 nan 0.000 0.442 84 F N -2.639 117.312 119.950 0.001 0.000 2.767 84 F HA 0.402 3.108 4.527 -3.035 0.000 0.323 84 F C 1.653 177.436 175.800 -0.028 0.000 1.091 84 F CA 0.298 58.286 58.000 -0.019 0.000 1.192 84 F CB 0.800 39.777 39.000 -0.038 0.000 1.056 84 F HN 0.381 nan 8.300 nan 0.000 0.571 85 G N 2.076 110.948 108.800 0.120 0.000 2.159 85 G HA2 -0.272 1.866 3.960 -3.037 0.000 0.256 85 G HA3 -0.272 1.866 3.960 -3.037 0.000 0.256 85 G C 0.133 175.104 174.900 0.118 0.000 0.977 85 G CA 0.276 45.459 45.100 0.137 0.000 0.652 85 G HN 0.525 nan 8.290 nan 0.000 0.531 86 R N -2.386 118.044 120.500 -0.116 0.000 2.741 86 R HA 0.665 3.183 4.340 -3.037 0.000 0.276 86 R C -1.503 174.325 176.300 -0.787 0.000 1.028 86 R CA -0.445 55.446 56.100 -0.348 0.000 0.865 86 R CB 0.874 31.119 30.300 -0.091 0.000 1.268 86 R HN 0.737 nan 8.270 nan 0.000 0.475 87 C N 1.759 120.576 119.300 -0.805 0.000 2.781 87 C HA 0.380 3.018 4.460 -3.037 0.000 0.348 87 C C -0.374 174.545 174.990 -0.117 0.000 1.051 87 C CA -0.349 58.377 59.018 -0.487 0.000 1.347 87 C CB 0.176 27.510 27.740 -0.676 0.000 1.846 87 C HN 1.013 nan 8.230 nan 0.000 0.473 88 D N 1.976 122.430 120.400 0.089 0.000 2.301 88 D HA 0.194 3.012 4.640 -3.037 0.000 0.206 88 D C 0.131 176.662 176.300 0.384 0.000 0.979 88 D CA 0.785 54.916 54.000 0.217 0.000 0.874 88 D CB 0.516 41.426 40.800 0.183 0.000 0.968 88 D HN 0.373 nan 8.370 nan 0.000 0.510 89 V N 1.220 121.325 119.914 0.318 0.000 2.686 89 V HA 0.385 2.682 4.120 -3.037 0.000 0.306 89 V C -1.492 174.609 176.094 0.012 0.000 1.065 89 V CA -1.000 61.357 62.300 0.095 0.000 0.894 89 V CB 2.618 34.398 31.823 -0.072 0.000 1.004 89 V HN -0.050 nan 8.190 nan 0.000 0.424 90 L N 6.266 127.332 121.223 -0.262 0.000 2.333 90 L HA 0.783 3.301 4.340 -3.037 0.000 0.280 90 L C -0.810 175.927 176.870 -0.221 0.000 1.004 90 L CA -0.148 54.534 54.840 -0.264 0.000 0.820 90 L CB 1.880 43.627 42.059 -0.520 0.000 1.247 90 L HN 0.426 nan 8.230 nan 0.000 0.416 91 V N 5.175 125.008 119.914 -0.135 0.000 2.350 91 V HA 0.457 2.755 4.120 -3.037 0.000 0.285 91 V C -0.233 175.813 176.094 -0.081 0.000 1.014 91 V CA -0.738 61.496 62.300 -0.110 0.000 0.831 91 V CB 1.216 32.986 31.823 -0.087 0.000 1.000 91 V HN 0.715 nan 8.190 nan 0.000 0.433 92 N N 4.028 122.676 118.700 -0.087 0.000 2.482 92 N HA 0.132 3.050 4.740 -3.037 0.000 0.242 92 N C 0.635 176.123 175.510 -0.037 0.000 1.100 92 N CA 0.103 53.115 53.050 -0.064 0.000 0.946 92 N CB 1.078 39.523 38.487 -0.069 0.000 1.227 92 N HN 0.803 nan 8.380 nan 0.000 0.508 93 N N 1.396 120.090 118.700 -0.011 0.000 2.516 93 N HA 0.071 2.989 4.740 -3.037 0.000 0.197 93 N C 0.161 175.696 175.510 0.042 0.000 1.064 93 N CA -0.194 52.862 53.050 0.010 0.000 0.866 93 N CB 0.303 38.800 38.487 0.016 0.000 1.255 93 N HN 0.398 nan 8.380 nan 0.000 0.447 94 A N 0.344 123.205 122.820 0.068 0.000 2.565 94 A HA 0.404 2.902 4.320 -3.037 0.000 0.237 94 A C 0.002 177.643 177.584 0.096 0.000 1.053 94 A CA 0.446 52.549 52.037 0.111 0.000 0.755 94 A CB -0.094 19.002 19.000 0.160 0.000 0.980 94 A HN 0.285 nan 8.150 nan 0.000 0.506 95 S N 0.882 116.660 115.700 0.131 0.000 2.562 95 S HA 0.595 3.243 4.470 -3.037 0.000 0.274 95 S C -0.514 174.217 174.600 0.218 0.000 1.160 95 S CA 0.059 58.355 58.200 0.160 0.000 0.933 95 S CB 0.931 64.228 63.200 0.162 0.000 1.100 95 S HN 1.973 nan 8.310 nan 0.000 0.468 96 A N 3.445 126.408 122.820 0.239 0.000 2.316 96 A HA 0.857 3.355 4.320 -3.037 0.000 0.284 96 A C -0.788 177.003 177.584 0.345 0.000 1.115 96 A CA -0.462 51.750 52.037 0.292 0.000 0.812 96 A CB 0.263 19.425 19.000 0.270 0.000 1.064 96 A HN 1.388 nan 8.150 nan 0.000 0.489 97 F N 3.142 123.164 119.950 0.120 0.000 2.991 97 F HA 0.554 3.261 4.527 -3.034 0.000 0.355 97 F C -1.541 174.342 175.800 0.138 0.000 1.262 97 F CA -0.515 57.462 58.000 -0.037 0.000 1.127 97 F CB 0.962 39.855 39.000 -0.178 0.000 1.447 97 F HN 0.784 nan 8.300 nan 0.000 0.584 98 Y N 3.858 123.936 120.300 -0.370 0.000 2.662 98 Y HA 0.710 3.438 4.550 -3.037 0.000 0.334 98 Y C -3.227 172.125 175.900 -0.913 0.000 1.185 98 Y CA -2.894 54.891 58.100 -0.524 0.000 1.074 98 Y CB 0.496 38.801 38.460 -0.258 0.000 1.330 98 Y HN 0.236 nan 8.280 nan 0.000 0.458 99 P HA 0.203 nan 4.420 nan 0.000 0.271 99 P C -0.321 176.715 177.300 -0.441 0.000 1.218 99 P CA -0.053 62.306 63.100 -1.234 0.000 0.780 99 P CB 1.204 32.365 31.700 -0.898 0.000 0.901 100 T N -1.027 113.315 114.554 -0.353 0.000 3.305 100 T HA 0.355 2.883 4.350 -3.037 0.000 0.348 100 T C -2.564 172.077 174.700 -0.098 0.000 1.394 100 T CA -2.180 59.839 62.100 -0.135 0.000 1.549 100 T CB -0.006 68.811 68.868 -0.086 0.000 0.962 100 T HN 0.180 nan 8.240 nan 0.000 0.609 101 P HA 0.181 nan 4.420 nan 0.000 0.266 101 P C 1.038 178.325 177.300 -0.022 0.000 1.195 101 P CA -0.481 62.591 63.100 -0.047 0.000 0.768 101 P CB 1.195 32.871 31.700 -0.041 0.000 0.838 102 L N 1.631 122.850 121.223 -0.008 0.000 2.141 102 L HA -0.046 2.472 4.340 -3.037 0.000 0.209 102 L C 1.346 178.215 176.870 -0.002 0.000 1.094 102 L CA 1.140 55.979 54.840 -0.002 0.000 0.763 102 L CB -0.343 41.719 42.059 0.006 0.000 0.908 102 L HN 0.306 nan 8.230 nan 0.000 0.437 114 K N 1.818 122.179 120.400 -0.066 0.000 2.237 114 K HA 0.477 2.974 4.320 -3.037 0.000 0.270 114 K C 1.130 177.724 176.600 -0.009 0.000 1.015 114 K CA 0.077 56.342 56.287 -0.036 0.000 0.949 114 K CB 0.938 33.412 32.500 -0.044 0.000 0.976 114 K HN 0.277 nan 8.250 nan 0.000 0.472 115 T N -1.536 113.020 114.554 0.004 0.000 2.813 115 T HA -0.012 2.516 4.350 -3.037 0.000 0.297 115 T C 1.243 175.958 174.700 0.025 0.000 1.036 115 T CA -0.789 61.317 62.100 0.010 0.000 1.044 115 T CB 1.107 69.981 68.868 0.010 0.000 0.993 115 T HN 0.295 nan 8.240 nan 0.000 0.535 116 V N 1.613 121.539 119.914 0.021 0.000 2.490 116 V HA -0.139 2.159 4.120 -3.037 0.000 0.250 116 V C 2.773 178.886 176.094 0.031 0.000 1.061 116 V CA 2.364 64.680 62.300 0.027 0.000 1.064 116 V CB -0.998 30.834 31.823 0.015 0.000 0.670 116 V HN 1.015 nan 8.190 nan 0.000 0.461 117 E N -1.051 119.164 120.200 0.024 0.000 2.150 117 E HA -0.191 2.337 4.350 -3.037 0.000 0.193 117 E C 2.005 178.627 176.600 0.036 0.000 0.985 117 E CA 1.786 58.200 56.400 0.024 0.000 0.814 117 E CB -0.970 28.740 29.700 0.016 0.000 0.752 117 E HN 0.568 nan 8.360 nan 0.000 0.466 118 T N 1.787 116.367 114.554 0.044 0.000 2.777 118 T HA -0.144 2.383 4.350 -3.037 0.000 0.266 118 T C 1.969 176.732 174.700 0.105 0.000 1.040 118 T CA 1.691 63.828 62.100 0.062 0.000 1.141 118 T CB -0.145 68.754 68.868 0.051 0.000 0.868 118 T HN 0.284 nan 8.240 nan 0.000 0.444 119 Q N 0.345 120.220 119.800 0.126 0.000 2.061 119 Q HA -0.086 2.431 4.340 -3.037 0.000 0.204 119 Q C 2.571 178.622 176.000 0.085 0.000 0.984 119 Q CA 1.223 57.138 55.803 0.186 0.000 0.846 119 Q CB -0.540 28.304 28.738 0.177 0.000 0.902 119 Q HN 0.341 nan 8.270 nan 0.000 0.421 120 V N 1.279 121.223 119.914 0.050 0.000 2.255 120 V HA -0.331 1.967 4.120 -3.037 0.000 0.247 120 V C 2.367 178.478 176.094 0.027 0.000 1.051 120 V CA 1.992 64.305 62.300 0.023 0.000 1.018 120 V CB -1.139 30.692 31.823 0.014 0.000 0.641 120 V HN 0.445 nan 8.190 nan 0.000 0.445 121 A N -0.437 122.406 122.820 0.038 0.000 1.892 121 A HA -0.292 2.206 4.320 -3.037 0.000 0.218 121 A C 2.167 179.780 177.584 0.047 0.000 1.188 121 A CA 2.271 54.329 52.037 0.036 0.000 0.631 121 A CB -0.525 18.497 19.000 0.037 0.000 0.822 121 A HN 0.676 nan 8.150 nan 0.000 0.447 122 E N -0.428 119.822 120.200 0.083 0.000 2.046 122 E HA -0.071 2.456 4.350 -3.037 0.000 0.190 122 E C 2.045 178.691 176.600 0.077 0.000 0.982 122 E CA 1.114 57.580 56.400 0.109 0.000 0.800 122 E CB -0.258 29.574 29.700 0.220 0.000 0.756 122 E HN 0.608 nan 8.360 nan 0.000 0.449 123 L N 0.773 122.014 121.223 0.029 0.000 2.072 123 L HA -0.140 2.378 4.340 -3.037 0.000 0.205 123 L C 2.339 179.213 176.870 0.007 0.000 1.079 123 L CA 0.549 55.382 54.840 -0.011 0.000 0.752 123 L CB -0.227 41.770 42.059 -0.103 0.000 0.906 123 L HN 0.185 nan 8.230 nan 0.000 0.436 124 I N -0.149 120.421 120.570 -0.000 0.000 2.333 124 I HA -0.067 2.280 4.170 -3.037 0.000 0.246 124 I C 2.648 178.765 176.117 -0.000 0.000 1.106 124 I CA 1.325 62.619 61.300 -0.010 0.000 1.411 124 I CB -1.965 36.026 38.000 -0.016 0.000 1.082 124 I HN 0.202 nan 8.210 nan 0.000 0.420 125 G N 1.720 110.527 108.800 0.011 0.000 2.545 125 G HA2 -0.338 1.800 3.960 -3.037 0.000 0.217 125 G HA3 -0.338 1.800 3.960 -3.037 0.000 0.217 125 G C 1.749 176.658 174.900 0.014 0.000 1.218 125 G CA 2.355 47.463 45.100 0.014 0.000 0.787 125 G HN 0.460 nan 8.290 nan 0.000 0.571 126 T N -0.970 113.598 114.554 0.023 0.000 2.746 126 T HA -0.100 2.428 4.350 -3.037 0.000 0.267 126 T C 2.074 176.788 174.700 0.022 0.000 1.039 126 T CA 1.546 63.662 62.100 0.027 0.000 1.142 126 T CB -0.299 68.609 68.868 0.067 0.000 0.866 126 T HN 0.229 nan 8.240 nan 0.000 0.444 127 N N 1.281 119.991 118.700 0.018 0.000 2.416 127 N HA 0.259 3.177 4.740 -3.037 0.000 0.177 127 N C 1.668 177.163 175.510 -0.024 0.000 1.036 127 N CA 1.155 54.198 53.050 -0.012 0.000 0.901 127 N CB 0.163 38.617 38.487 -0.055 0.000 0.976 127 N HN 0.675 nan 8.380 nan 0.000 0.444 128 A N -0.021 122.793 122.820 -0.009 0.000 1.786 128 A HA 0.205 2.703 4.320 -3.037 0.000 0.208 128 A C 1.674 179.283 177.584 0.042 0.000 1.787 128 A CA -0.138 51.898 52.037 -0.001 0.000 1.125 128 A CB 0.043 19.028 19.000 -0.025 0.000 1.082 128 A HN -0.047 nan 8.150 nan 0.000 0.534 129 I N 1.364 121.955 120.570 0.036 0.000 2.202 129 I HA -0.145 2.203 4.170 -3.037 0.000 0.242 129 I C 2.912 179.110 176.117 0.135 0.000 1.091 129 I CA 1.782 63.134 61.300 0.086 0.000 1.368 129 I CB -1.805 36.223 38.000 0.046 0.000 1.058 129 I HN 0.344 nan 8.210 nan 0.000 0.410 130 A N 1.821 124.675 122.820 0.057 0.000 1.865 130 A HA -0.142 2.356 4.320 -3.037 0.000 0.217 130 A C 0.319 177.909 177.584 0.011 0.000 1.191 130 A CA 1.903 53.950 52.037 0.018 0.000 0.623 130 A CB -2.122 16.859 19.000 -0.031 0.000 0.826 130 A HN 0.285 nan 8.150 nan 0.000 0.444 131 P HA -0.199 nan 4.420 nan 0.000 0.216 131 P C 1.504 178.825 177.300 0.035 0.000 1.153 131 P CA 1.403 64.503 63.100 0.001 0.000 0.858 131 P CB -0.176 31.525 31.700 0.001 0.000 0.789 132 F N 0.043 119.968 119.950 -0.041 0.000 2.102 132 F HA -0.150 2.554 4.527 -3.039 0.000 0.298 132 F C 1.898 177.685 175.800 -0.021 0.000 1.105 132 F CA 1.458 59.440 58.000 -0.030 0.000 1.239 132 F CB -0.945 38.040 39.000 -0.024 0.000 0.991 132 F HN -0.254 nan 8.300 nan 0.000 0.474 133 L N -0.031 121.114 121.223 -0.130 0.000 2.027 133 L HA -0.212 2.306 4.340 -3.037 0.000 0.206 133 L C 2.539 179.298 176.870 -0.184 0.000 1.074 133 L CA 1.206 55.912 54.840 -0.224 0.000 0.745 133 L CB -0.871 41.177 42.059 -0.018 0.000 0.898 133 L HN 0.235 nan 8.230 nan 0.000 0.433 134 L N -0.716 120.444 121.223 -0.105 0.000 2.042 134 L HA -0.217 2.300 4.340 -3.037 0.000 0.210 134 L C 2.650 179.488 176.870 -0.052 0.000 1.076 134 L CA 1.556 56.357 54.840 -0.065 0.000 0.749 134 L CB -0.860 41.159 42.059 -0.066 0.000 0.893 134 L HN 0.270 nan 8.230 nan 0.000 0.432 135 T N -0.491 113.991 114.554 -0.120 0.000 2.746 135 T HA -0.285 2.243 4.350 -3.037 0.000 0.267 135 T C 1.828 176.471 174.700 -0.095 0.000 1.039 135 T CA 1.716 63.749 62.100 -0.111 0.000 1.142 135 T CB -0.202 68.585 68.868 -0.134 0.000 0.866 135 T HN 0.297 nan 8.240 nan 0.000 0.444 136 M N 0.908 120.348 119.600 -0.266 0.000 2.086 136 M HA -0.136 2.522 4.480 -3.037 0.000 0.261 136 M C 2.334 178.553 176.300 -0.134 0.000 1.067 136 M CA 1.609 56.745 55.300 -0.273 0.000 1.116 136 M CB -0.183 32.138 32.600 -0.464 0.000 1.348 136 M HN 0.117 nan 8.290 nan 0.000 0.407 137 S N 0.124 115.770 115.700 -0.090 0.000 2.383 137 S HA -0.127 2.521 4.470 -3.037 0.000 0.227 137 S C 1.493 176.113 174.600 0.033 0.000 1.026 137 S CA 1.299 59.476 58.200 -0.037 0.000 0.981 137 S CB -0.538 62.652 63.200 -0.016 0.000 0.818 137 S HN 0.618 nan 8.310 nan 0.000 0.472 138 F N 2.424 122.341 119.950 -0.056 0.000 2.102 138 F HA -0.109 2.597 4.527 -3.035 0.000 0.298 138 F C 2.268 178.051 175.800 -0.028 0.000 1.105 138 F CA 1.286 59.289 58.000 0.006 0.000 1.239 138 F CB -0.498 38.493 39.000 -0.014 0.000 0.991 138 F HN 0.186 nan 8.300 nan 0.000 0.474 139 A N -0.055 122.830 122.820 0.109 0.000 1.929 139 A HA -0.143 2.354 4.320 -3.037 0.000 0.216 139 A C 2.103 179.543 177.584 -0.239 0.000 1.176 139 A CA 1.351 53.335 52.037 -0.088 0.000 0.628 139 A CB -0.725 18.209 19.000 -0.110 0.000 0.816 139 A HN 0.586 nan 8.150 nan 0.000 0.444 140 Q N -0.737 118.951 119.800 -0.187 0.000 2.170 140 Q HA -0.096 2.421 4.340 -3.037 0.000 0.203 140 Q C 1.861 177.735 176.000 -0.210 0.000 0.976 140 Q CA 0.812 56.501 55.803 -0.191 0.000 0.858 140 Q CB -0.165 28.485 28.738 -0.147 0.000 0.907 140 Q HN 0.410 nan 8.270 nan 0.000 0.433 141 R N 0.395 120.752 120.500 -0.237 0.000 2.276 141 R HA 0.045 2.563 4.340 -3.037 0.000 0.203 141 R C 0.681 176.802 176.300 -0.299 0.000 1.017 141 R CA 0.394 56.282 56.100 -0.354 0.000 1.010 141 R CB 0.206 30.218 30.300 -0.479 0.000 0.900 141 R HN 0.299 nan 8.270 nan 0.000 0.469 154 L N 1.252 122.549 121.223 0.123 0.000 2.305 154 L HA 0.681 3.198 4.340 -3.037 0.000 0.281 154 L C 0.640 177.606 176.870 0.161 0.000 1.085 154 L CA -0.280 54.685 54.840 0.207 0.000 0.813 154 L CB 1.277 43.489 42.059 0.254 0.000 1.157 154 L HN 0.513 nan 8.230 nan 0.000 0.436 155 S N 3.337 119.112 115.700 0.124 0.000 2.596 155 S HA 0.749 3.397 4.470 -3.037 0.000 0.270 155 S C -1.043 173.431 174.600 -0.210 0.000 1.155 155 S CA -0.902 57.281 58.200 -0.028 0.000 0.827 155 S CB 1.690 64.866 63.200 -0.041 0.000 1.130 155 S HN 0.413 nan 8.310 nan 0.000 0.467 156 I N 1.440 121.862 120.570 -0.246 0.000 2.498 156 I HA 0.587 2.935 4.170 -3.037 0.000 0.290 156 I C -1.190 174.813 176.117 -0.190 0.000 1.032 156 I CA -1.130 59.980 61.300 -0.317 0.000 1.073 156 I CB 2.199 39.979 38.000 -0.367 0.000 1.251 156 I HN 0.493 nan 8.210 nan 0.000 0.426 157 V N 5.076 124.888 119.914 -0.170 0.000 2.487 157 V HA 0.420 2.718 4.120 -3.037 0.000 0.298 157 V C -0.427 175.605 176.094 -0.103 0.000 1.028 157 V CA -0.778 61.453 62.300 -0.116 0.000 0.860 157 V CB 1.847 33.611 31.823 -0.098 0.000 0.991 157 V HN 0.629 nan 8.190 nan 0.000 0.427 158 N N 4.115 122.766 118.700 -0.081 0.000 2.400 158 N HA 0.436 3.354 4.740 -3.037 0.000 0.288 158 N C -0.903 174.573 175.510 -0.057 0.000 1.024 158 N CA -0.598 52.411 53.050 -0.069 0.000 0.894 158 N CB 2.148 40.597 38.487 -0.063 0.000 1.173 158 N HN 0.418 nan 8.380 nan 0.000 0.487 159 L N 2.610 123.803 121.223 -0.050 0.000 2.325 159 L HA 0.244 2.762 4.340 -3.037 0.000 0.284 159 L C 0.685 177.523 176.870 -0.053 0.000 1.089 159 L CA -0.018 54.794 54.840 -0.045 0.000 0.836 159 L CB -0.357 41.682 42.059 -0.034 0.000 1.184 159 L HN 0.564 nan 8.230 nan 0.000 0.444 160 C N 2.448 121.711 119.300 -0.062 0.000 2.050 160 C HA 0.546 3.184 4.460 -3.037 0.000 0.222 160 C C 0.412 175.354 174.990 -0.080 0.000 2.975 160 C CA -0.494 58.474 59.018 -0.084 0.000 1.922 160 C CB 1.536 29.223 27.740 -0.088 0.000 2.650 160 C HN 0.773 nan 8.230 nan 0.000 0.318 161 D N -1.285 119.060 120.400 -0.091 0.000 2.861 161 D HA 0.378 3.196 4.640 -3.037 0.000 0.216 161 D C 0.125 176.383 176.300 -0.070 0.000 1.323 161 D CA -0.111 53.847 54.000 -0.070 0.000 0.917 161 D CB 1.642 42.417 40.800 -0.042 0.000 1.582 161 D HN 0.529 nan 8.370 nan 0.000 0.576 162 A N 3.745 126.533 122.820 -0.053 0.000 2.125 162 A HA -0.090 2.408 4.320 -3.037 0.000 0.219 162 A C 1.503 179.076 177.584 -0.019 0.000 1.156 162 A CA 0.974 52.989 52.037 -0.036 0.000 0.671 162 A CB -0.157 18.828 19.000 -0.024 0.000 0.794 162 A HN 0.554 nan 8.150 nan 0.000 0.459 163 M N -0.771 118.823 119.600 -0.010 0.000 2.475 163 M HA 0.162 2.820 4.480 -3.037 0.000 0.261 163 M C 1.508 177.832 176.300 0.041 0.000 1.177 163 M CA 0.045 55.362 55.300 0.028 0.000 0.979 163 M CB -0.380 32.246 32.600 0.043 0.000 1.482 163 M HN 0.186 nan 8.290 nan 0.000 0.484 164 V N 1.480 121.383 119.914 -0.018 0.000 2.453 164 V HA -0.250 2.047 4.120 -3.037 0.000 0.252 164 V C 1.346 177.507 176.094 0.111 0.000 1.068 164 V CA 2.040 64.306 62.300 -0.057 0.000 1.070 164 V CB -0.161 31.466 31.823 -0.327 0.000 0.664 164 V HN 0.397 nan 8.190 nan 0.000 0.461 165 D N -0.997 119.456 120.400 0.088 0.000 2.349 165 D HA 0.089 2.907 4.640 -3.037 0.000 0.214 165 D C 0.805 177.174 176.300 0.116 0.000 1.063 165 D CA 0.303 54.385 54.000 0.137 0.000 0.847 165 D CB 0.341 41.198 40.800 0.095 0.000 0.933 165 D HN 0.523 nan 8.370 nan 0.000 0.513 166 Q N 1.002 120.867 119.800 0.109 0.000 3.075 166 Q HA 0.222 2.739 4.340 -3.037 0.000 0.318 166 Q C -2.456 173.621 176.000 0.128 0.000 0.907 166 Q CA -1.269 54.599 55.803 0.108 0.000 0.882 166 Q CB 2.225 31.021 28.738 0.097 0.000 1.386 166 Q HN 0.066 nan 8.270 nan 0.000 0.408 167 P HA 0.120 nan 4.420 nan 0.000 0.276 167 P C -0.208 177.189 177.300 0.161 0.000 1.252 167 P CA -0.469 62.729 63.100 0.163 0.000 0.802 167 P CB 0.956 32.773 31.700 0.194 0.000 1.035 168 C N 1.820 121.194 119.300 0.124 0.000 2.642 168 C HA 0.134 2.772 4.460 -3.037 0.000 0.420 168 C C 1.239 176.386 174.990 0.261 0.000 1.349 168 C CA -0.151 58.927 59.018 0.100 0.000 1.821 168 C CB -1.285 26.252 27.740 -0.338 0.000 2.637 168 C HN 0.593 nan 8.230 nan 0.000 0.605 169 M N 4.300 124.058 119.600 0.264 0.000 2.251 169 M HA 0.352 3.010 4.480 -3.037 0.000 0.343 169 M C 0.993 177.490 176.300 0.327 0.000 1.245 169 M CA 1.311 56.758 55.300 0.246 0.000 1.061 169 M CB -0.295 32.415 32.600 0.183 0.000 1.723 169 M HN 1.167 nan 8.290 nan 0.000 0.449 170 A N 3.952 126.894 122.820 0.204 0.000 2.899 170 A HA -0.220 2.278 4.320 -3.037 0.000 0.257 170 A C 0.188 177.779 177.584 0.011 0.000 1.335 170 A CA 1.366 53.455 52.037 0.087 0.000 0.924 170 A CB -2.744 16.261 19.000 0.008 0.000 1.105 170 A HN 0.796 nan 8.150 nan 0.000 0.765 171 F N 0.555 120.529 119.950 0.040 0.000 2.983 171 F HA 0.305 3.010 4.527 -3.036 0.000 0.307 171 F C 1.710 177.573 175.800 0.104 0.000 1.218 171 F CA 0.597 58.627 58.000 0.052 0.000 1.323 171 F CB 0.181 39.233 39.000 0.086 0.000 0.989 171 F HN 0.178 nan 8.300 nan 0.000 0.509 172 S N 0.291 116.085 115.700 0.157 0.000 2.359 172 S HA -0.206 2.441 4.470 -3.037 0.000 0.223 172 S C 2.264 176.918 174.600 0.091 0.000 1.039 172 S CA 1.447 59.711 58.200 0.107 0.000 1.042 172 S CB -0.274 62.954 63.200 0.048 0.000 0.915 172 S HN 0.460 nan 8.310 nan 0.000 0.439 173 L N -0.355 120.900 121.223 0.053 0.000 2.017 173 L HA -0.140 2.378 4.340 -3.037 0.000 0.208 173 L C 2.374 179.280 176.870 0.060 0.000 1.073 173 L CA 1.741 56.595 54.840 0.023 0.000 0.745 173 L CB -0.617 41.426 42.059 -0.027 0.000 0.894 173 L HN 0.360 nan 8.230 nan 0.000 0.432 174 Y N 1.002 121.304 120.300 0.002 0.000 2.081 174 Y HA -0.363 2.364 4.550 -3.038 0.000 0.280 174 Y C 2.551 178.531 175.900 0.133 0.000 1.163 174 Y CA 2.249 60.404 58.100 0.092 0.000 1.135 174 Y CB -0.510 38.102 38.460 0.253 0.000 0.970 174 Y HN 0.232 nan 8.280 nan 0.000 0.498 175 N N -0.245 118.541 118.700 0.142 0.000 2.120 175 N HA -0.223 2.695 4.740 -3.037 0.000 0.188 175 N C 1.876 177.433 175.510 0.078 0.000 1.024 175 N CA 1.714 54.819 53.050 0.092 0.000 0.852 175 N CB -0.198 38.428 38.487 0.232 0.000 1.003 175 N HN 0.469 nan 8.380 nan 0.000 0.424 176 M N 0.287 119.910 119.600 0.039 0.000 2.080 176 M HA -0.113 2.545 4.480 -3.037 0.000 0.260 176 M C 2.371 178.663 176.300 -0.013 0.000 1.068 176 M CA 1.852 57.156 55.300 0.007 0.000 1.109 176 M CB -0.636 31.955 32.600 -0.014 0.000 1.342 176 M HN 0.236 nan 8.290 nan 0.000 0.405 177 G N 0.433 109.190 108.800 -0.072 0.000 2.446 177 G HA2 -0.215 1.923 3.960 -3.037 0.000 0.217 177 G HA3 -0.215 1.923 3.960 -3.037 0.000 0.217 177 G C 1.655 176.470 174.900 -0.142 0.000 1.168 177 G CA 0.874 45.911 45.100 -0.105 0.000 0.771 177 G HN 0.236 nan 8.290 nan 0.000 0.551 178 K N 0.154 120.399 120.400 -0.258 0.000 2.097 178 K HA -0.009 2.489 4.320 -3.037 0.000 0.205 178 K C 2.082 178.587 176.600 -0.160 0.000 1.050 178 K CA 0.692 56.822 56.287 -0.262 0.000 0.938 178 K CB -0.609 31.643 32.500 -0.414 0.000 0.718 178 K HN 0.464 nan 8.250 nan 0.000 0.442 179 H N 0.372 119.368 119.070 -0.123 0.000 2.353 179 H HA -0.030 2.706 4.556 -3.034 0.000 0.300 179 H C 1.926 177.216 175.328 -0.064 0.000 1.090 179 H CA 1.455 57.459 56.048 -0.073 0.000 1.327 179 H CB 0.142 29.872 29.762 -0.053 0.000 1.383 179 H HN 0.182 nan 8.280 nan 0.000 0.508 180 A N 1.220 124.072 122.820 0.052 0.000 1.917 180 A HA -0.183 2.315 4.320 -3.037 0.000 0.219 180 A C 2.465 180.040 177.584 -0.016 0.000 1.182 180 A CA 1.476 53.514 52.037 0.001 0.000 0.633 180 A CB -0.808 18.177 19.000 -0.025 0.000 0.819 180 A HN 0.288 nan 8.150 nan 0.000 0.448 181 L N -0.223 120.978 121.223 -0.037 0.000 2.083 181 L HA -0.100 2.417 4.340 -3.037 0.000 0.209 181 L C 2.419 179.264 176.870 -0.042 0.000 1.083 181 L CA 1.674 56.489 54.840 -0.042 0.000 0.752 181 L CB -0.455 41.563 42.059 -0.068 0.000 0.899 181 L HN 0.176 nan 8.230 nan 0.000 0.433 182 V N -0.336 119.544 119.914 -0.057 0.000 2.295 182 V HA -0.197 2.101 4.120 -3.037 0.000 0.246 182 V C 2.591 178.673 176.094 -0.020 0.000 1.049 182 V CA 1.754 64.022 62.300 -0.053 0.000 1.024 182 V CB -1.530 30.242 31.823 -0.085 0.000 0.648 182 V HN 0.597 nan 8.190 nan 0.000 0.447 183 G N -0.104 108.694 108.800 -0.004 0.000 2.440 183 G HA2 -0.272 1.866 3.960 -3.037 0.000 0.218 183 G HA3 -0.272 1.866 3.960 -3.037 0.000 0.218 183 G C 1.591 176.497 174.900 0.010 0.000 1.154 183 G CA 1.218 46.322 45.100 0.006 0.000 0.767 183 G HN 0.434 nan 8.290 nan 0.000 0.552 184 L N 1.087 122.318 121.223 0.013 0.000 2.012 184 L HA -0.043 2.475 4.340 -3.037 0.000 0.210 184 L C 2.936 179.821 176.870 0.024 0.000 1.073 184 L CA 2.732 57.596 54.840 0.041 0.000 0.748 184 L CB -1.099 40.995 42.059 0.059 0.000 0.891 184 L HN 0.210 nan 8.230 nan 0.000 0.431 185 T N -0.622 113.931 114.554 -0.002 0.000 2.665 185 T HA -0.265 2.263 4.350 -3.037 0.000 0.268 185 T C 1.821 176.516 174.700 -0.008 0.000 1.035 185 T CA 2.017 64.108 62.100 -0.016 0.000 1.151 185 T CB -0.282 68.568 68.868 -0.030 0.000 0.862 185 T HN 0.493 nan 8.240 nan 0.000 0.438 186 Q N 0.515 120.313 119.800 -0.003 0.000 2.020 186 Q HA -0.057 2.461 4.340 -3.037 0.000 0.202 186 Q C 2.843 178.850 176.000 0.011 0.000 0.982 186 Q CA 1.492 57.295 55.803 0.000 0.000 0.838 186 Q CB -0.234 28.505 28.738 0.001 0.000 0.899 186 Q HN 0.370 nan 8.270 nan 0.000 0.423 187 S N 0.513 116.226 115.700 0.022 0.000 2.368 187 S HA -0.174 2.473 4.470 -3.037 0.000 0.225 187 S C 2.002 176.630 174.600 0.047 0.000 1.030 187 S CA 1.133 59.356 58.200 0.037 0.000 0.999 187 S CB -0.274 62.956 63.200 0.049 0.000 0.844 187 S HN 0.500 nan 8.310 nan 0.000 0.459 188 A N 1.339 124.186 122.820 0.046 0.000 1.929 188 A HA 0.237 2.734 4.320 -3.037 0.000 0.216 188 A C 2.336 179.940 177.584 0.033 0.000 1.176 188 A CA 1.513 53.576 52.037 0.043 0.000 0.628 188 A CB -1.052 17.962 19.000 0.024 0.000 0.816 188 A HN 0.495 nan 8.150 nan 0.000 0.444 189 A N -0.125 122.702 122.820 0.012 0.000 1.892 189 A HA -0.146 2.352 4.320 -3.037 0.000 0.218 189 A C 2.163 179.752 177.584 0.009 0.000 1.188 189 A CA 1.891 53.929 52.037 0.000 0.000 0.631 189 A CB -0.769 18.220 19.000 -0.018 0.000 0.822 189 A HN 0.677 nan 8.150 nan 0.000 0.447 190 L N -0.264 120.967 121.223 0.013 0.000 1.989 190 L HA -0.191 2.326 4.340 -3.037 0.000 0.211 190 L C 2.433 179.325 176.870 0.037 0.000 1.071 190 L CA 2.816 57.665 54.840 0.015 0.000 0.749 190 L CB -0.477 41.592 42.059 0.016 0.000 0.890 190 L HN 0.624 nan 8.230 nan 0.000 0.431 191 E N -1.044 119.194 120.200 0.063 0.000 2.158 191 E HA -0.130 2.397 4.350 -3.037 0.000 0.191 191 E C 2.020 178.727 176.600 0.179 0.000 0.982 191 E CA 0.769 57.230 56.400 0.102 0.000 0.823 191 E CB -0.030 29.732 29.700 0.104 0.000 0.766 191 E HN 0.593 nan 8.360 nan 0.000 0.468 192 L N -0.051 121.273 121.223 0.168 0.000 2.529 192 L HA 0.226 2.743 4.340 -3.037 0.000 0.223 192 L C 2.436 179.441 176.870 0.225 0.000 1.113 192 L CA 0.329 55.333 54.840 0.273 0.000 0.861 192 L CB -0.108 42.049 42.059 0.162 0.000 1.012 192 L HN 0.129 nan 8.230 nan 0.000 0.461 193 A N 1.498 124.377 122.820 0.098 0.000 1.948 193 A HA -0.154 2.344 4.320 -3.037 0.000 0.220 193 A C -0.005 177.583 177.584 0.006 0.000 1.177 193 A CA 1.753 53.811 52.037 0.035 0.000 0.636 193 A CB -1.670 17.319 19.000 -0.019 0.000 0.815 193 A HN 0.293 nan 8.150 nan 0.000 0.449 194 P HA -0.126 nan 4.420 nan 0.000 0.220 194 P C 0.399 177.558 177.300 -0.235 0.000 1.148 194 P CA 0.956 63.941 63.100 -0.191 0.000 0.803 194 P CB -0.178 31.317 31.700 -0.343 0.000 0.782 195 Y N -1.594 118.715 120.300 0.015 0.000 2.471 195 Y HA 0.319 3.046 4.550 -3.040 0.000 0.286 195 Y C 1.824 177.741 175.900 0.029 0.000 1.188 195 Y CA 0.372 58.485 58.100 0.021 0.000 1.286 195 Y CB -0.720 37.758 38.460 0.029 0.000 1.072 195 Y HN -0.040 nan 8.280 nan 0.000 0.517 196 G N 1.127 110.005 108.800 0.130 0.000 2.160 196 G HA2 -0.315 1.822 3.960 -3.037 0.000 0.251 196 G HA3 -0.315 1.822 3.960 -3.037 0.000 0.251 196 G C -0.051 174.917 174.900 0.113 0.000 1.008 196 G CA 0.127 45.284 45.100 0.094 0.000 0.724 196 G HN 0.388 nan 8.290 nan 0.000 0.514 197 I N 0.783 121.444 120.570 0.152 0.000 2.312 197 I HA 0.388 2.735 4.170 -3.037 0.000 0.290 197 I C 0.959 177.123 176.117 0.077 0.000 1.008 197 I CA -0.729 60.662 61.300 0.151 0.000 1.226 197 I CB 0.921 39.057 38.000 0.226 0.000 1.371 197 I HN 0.024 nan 8.210 nan 0.000 0.468 198 R N 4.810 125.331 120.500 0.035 0.000 2.500 198 R HA 0.722 3.240 4.340 -3.037 0.000 0.277 198 R C -1.064 175.212 176.300 -0.041 0.000 1.026 198 R CA -0.732 55.359 56.100 -0.015 0.000 1.058 198 R CB 1.856 32.134 30.300 -0.037 0.000 1.078 198 R HN 0.343 nan 8.270 nan 0.000 0.509 199 V N 3.038 122.922 119.914 -0.050 0.000 2.524 199 V HA 0.358 2.655 4.120 -3.037 0.000 0.297 199 V C -0.666 175.392 176.094 -0.060 0.000 1.035 199 V CA -0.903 61.357 62.300 -0.067 0.000 0.867 199 V CB 1.582 33.373 31.823 -0.053 0.000 1.004 199 V HN 0.801 nan 8.190 nan 0.000 0.426 200 N N 2.023 120.682 118.700 -0.068 0.000 2.697 200 N HA 0.759 3.677 4.740 -3.037 0.000 0.272 200 N C -0.374 175.106 175.510 -0.050 0.000 1.381 200 N CA -0.386 52.633 53.050 -0.051 0.000 0.797 200 N CB 2.891 41.349 38.487 -0.049 0.000 1.523 200 N HN 0.806 nan 8.380 nan 0.000 0.518 201 G N -0.464 108.316 108.800 -0.034 0.000 2.519 201 G HA2 0.590 2.728 3.960 -3.037 0.000 0.307 201 G HA3 0.590 2.728 3.960 -3.037 0.000 0.307 201 G C -1.268 173.620 174.900 -0.019 0.000 1.266 201 G CA -0.320 44.759 45.100 -0.035 0.000 0.970 201 G HN 0.246 nan 8.290 nan 0.000 0.481 202 V N 0.625 120.524 119.914 -0.025 0.000 2.448 202 V HA 0.697 2.995 4.120 -3.037 0.000 0.295 202 V C 0.174 176.249 176.094 -0.031 0.000 1.025 202 V CA -0.717 61.573 62.300 -0.016 0.000 0.859 202 V CB 1.545 33.362 31.823 -0.011 0.000 0.988 202 V HN 1.116 nan 8.190 nan 0.000 0.431 203 A N 7.346 130.147 122.820 -0.031 0.000 2.508 203 A HA 0.809 3.307 4.320 -3.037 0.000 0.336 203 A C -2.740 174.818 177.584 -0.043 0.000 1.360 203 A CA -1.641 50.370 52.037 -0.044 0.000 0.841 203 A CB 0.543 19.515 19.000 -0.046 0.000 1.136 203 A HN 0.594 nan 8.150 nan 0.000 0.489 204 P HA 0.250 nan 4.420 nan 0.000 0.272 204 P C 0.992 178.250 177.300 -0.070 0.000 1.230 204 P CA 0.301 63.364 63.100 -0.062 0.000 0.788 204 P CB 1.246 32.896 31.700 -0.083 0.000 0.949 205 G N 0.590 109.353 108.800 -0.062 0.000 2.600 205 G HA2 0.167 2.305 3.960 -3.037 0.000 0.225 205 G HA3 0.167 2.305 3.960 -3.037 0.000 0.225 205 G C -0.501 174.328 174.900 -0.119 0.000 1.623 205 G CA 0.122 45.186 45.100 -0.061 0.000 0.903 205 G HN 0.434 nan 8.290 nan 0.000 0.574 206 V N 1.017 120.878 119.914 -0.089 0.000 2.357 206 V HA 0.600 2.898 4.120 -3.037 0.000 0.284 206 V C 0.155 176.192 176.094 -0.095 0.000 1.018 206 V CA -0.243 61.977 62.300 -0.134 0.000 0.841 206 V CB 1.068 32.856 31.823 -0.058 0.000 0.991 206 V HN 0.529 nan 8.190 nan 0.000 0.437 207 S N 4.525 120.149 115.700 -0.126 0.000 3.565 207 S HA 0.594 3.241 4.470 -3.037 0.000 0.242 207 S C -0.138 174.410 174.600 -0.088 0.000 1.023 207 S CA -0.705 57.443 58.200 -0.087 0.000 1.300 207 S CB 0.555 63.705 63.200 -0.084 0.000 1.198 207 S HN 0.521 nan 8.310 nan 0.000 0.697 208 L N 2.765 123.944 121.223 -0.074 0.000 2.700 208 L HA 0.090 2.607 4.340 -3.037 0.000 0.272 208 L C -0.414 176.407 176.870 -0.081 0.000 1.176 208 L CA 0.034 54.839 54.840 -0.059 0.000 0.961 208 L CB -0.648 41.384 42.059 -0.044 0.000 1.249 208 L HN 0.455 nan 8.230 nan 0.000 0.487 209 L N 5.772 126.957 121.223 -0.064 0.000 2.436 209 L HA 0.283 2.801 4.340 -3.037 0.000 0.265 209 L C -1.675 175.171 176.870 -0.039 0.000 1.168 209 L CA -1.743 53.050 54.840 -0.077 0.000 0.815 209 L CB 0.141 42.174 42.059 -0.044 0.000 1.109 209 L HN 0.396 nan 8.230 nan 0.000 0.462 210 P HA -0.115 nan 4.420 nan 0.000 0.267 210 P C 0.668 177.984 177.300 0.028 0.000 1.195 210 P CA 0.018 63.133 63.100 0.025 0.000 0.773 210 P CB 0.598 32.343 31.700 0.076 0.000 0.837 211 V N 2.639 122.572 119.914 0.032 0.000 2.343 211 V HA -0.273 2.024 4.120 -3.037 0.000 0.247 211 V C 1.969 178.080 176.094 0.028 0.000 1.051 211 V CA 2.672 64.987 62.300 0.025 0.000 1.036 211 V CB -1.251 30.586 31.823 0.023 0.000 0.654 211 V HN 0.683 nan 8.190 nan 0.000 0.451 212 A N -0.361 122.481 122.820 0.036 0.000 1.902 212 A HA -0.082 2.416 4.320 -3.037 0.000 0.217 212 A C 1.630 179.237 177.584 0.040 0.000 1.181 212 A CA 1.431 53.489 52.037 0.035 0.000 0.623 212 A CB -0.518 18.506 19.000 0.039 0.000 0.818 212 A HN 0.624 nan 8.150 nan 0.000 0.443 213 M N 1.214 120.843 119.600 0.048 0.000 2.286 213 M HA 0.180 2.838 4.480 -3.037 0.000 0.365 213 M C 0.715 177.047 176.300 0.053 0.000 1.443 213 M CA 0.253 55.589 55.300 0.060 0.000 0.951 213 M CB 0.099 32.740 32.600 0.068 0.000 1.961 213 M HN 0.343 nan 8.290 nan 0.000 0.468 214 G N 3.916 112.750 108.800 0.056 0.000 2.432 214 G HA2 0.030 2.167 3.960 -3.037 0.000 0.239 214 G HA3 0.030 2.167 3.960 -3.037 0.000 0.239 214 G C 0.585 175.517 174.900 0.053 0.000 1.291 214 G CA -0.578 44.551 45.100 0.048 0.000 0.863 214 G HN 0.888 nan 8.290 nan 0.000 0.560 215 E N 0.997 121.222 120.200 0.042 0.000 2.097 215 E HA -0.196 2.331 4.350 -3.037 0.000 0.196 215 E C 2.490 179.118 176.600 0.046 0.000 1.000 215 E CA 1.512 57.937 56.400 0.042 0.000 0.804 215 E CB -0.017 29.700 29.700 0.029 0.000 0.740 215 E HN 0.873 nan 8.360 nan 0.000 0.454 216 E N 0.952 121.176 120.200 0.040 0.000 2.153 216 E HA -0.223 2.305 4.350 -3.037 0.000 0.194 216 E C 1.829 178.458 176.600 0.049 0.000 0.988 216 E CA 1.204 57.625 56.400 0.035 0.000 0.811 216 E CB -0.276 29.440 29.700 0.026 0.000 0.746 216 E HN 0.378 nan 8.360 nan 0.000 0.466 217 E N 0.898 121.142 120.200 0.073 0.000 2.112 217 E HA -0.067 2.461 4.350 -3.037 0.000 0.190 217 E C 2.021 178.736 176.600 0.191 0.000 0.979 217 E CA 0.394 56.865 56.400 0.118 0.000 0.814 217 E CB 0.175 29.957 29.700 0.136 0.000 0.762 217 E HN 0.217 nan 8.360 nan 0.000 0.460 218 K N 0.636 121.129 120.400 0.155 0.000 2.057 218 K HA -0.157 2.341 4.320 -3.037 0.000 0.207 218 K C 1.722 178.418 176.600 0.160 0.000 1.049 218 K CA 1.450 57.839 56.287 0.170 0.000 0.931 218 K CB -0.046 32.511 32.500 0.096 0.000 0.714 218 K HN 0.059 nan 8.250 nan 0.000 0.440 219 D N 0.868 121.325 120.400 0.095 0.000 2.182 219 D HA -0.125 2.692 4.640 -3.037 0.000 0.201 219 D C 1.650 177.969 176.300 0.032 0.000 0.986 219 D CA 1.174 55.208 54.000 0.057 0.000 0.847 219 D CB 0.048 40.866 40.800 0.031 0.000 0.942 219 D HN 0.161 nan 8.370 nan 0.000 0.467 220 K N -0.678 119.726 120.400 0.007 0.000 2.063 220 K HA -0.161 2.337 4.320 -3.037 0.000 0.208 220 K C 2.200 178.688 176.600 -0.186 0.000 1.048 220 K CA 1.100 57.314 56.287 -0.123 0.000 0.928 220 K CB -0.202 32.178 32.500 -0.199 0.000 0.713 220 K HN 0.253 nan 8.250 nan 0.000 0.442 221 W N 1.172 122.468 121.300 -0.007 0.000 2.379 221 W HA -0.055 2.782 4.660 -3.038 0.000 0.307 221 W C 2.384 178.893 176.519 -0.018 0.000 1.200 221 W CA 0.759 58.096 57.345 -0.014 0.000 1.297 221 W CB -0.167 29.284 29.460 -0.015 0.000 1.140 221 W HN -0.017 nan 8.180 nan 0.000 0.507 222 R N 0.213 120.829 120.500 0.192 0.000 2.091 222 R HA -0.141 2.377 4.340 -3.037 0.000 0.238 222 R C 2.098 178.428 176.300 0.051 0.000 1.136 222 R CA 1.537 57.699 56.100 0.103 0.000 0.959 222 R CB -0.581 29.763 30.300 0.073 0.000 0.856 222 R HN 0.170 nan 8.270 nan 0.000 0.437 223 R N 0.805 121.316 120.500 0.018 0.000 2.200 223 R HA -0.114 2.404 4.340 -3.037 0.000 0.234 223 R C 1.778 178.061 176.300 -0.029 0.000 1.127 223 R CA 1.159 57.251 56.100 -0.014 0.000 0.989 223 R CB -0.032 30.247 30.300 -0.035 0.000 0.869 223 R HN 0.249 nan 8.270 nan 0.000 0.459 224 K N 0.107 120.491 120.400 -0.027 0.000 2.366 224 K HA 0.046 2.544 4.320 -3.037 0.000 0.198 224 K C 0.249 176.848 176.600 -0.002 0.000 1.044 224 K CA 0.344 56.608 56.287 -0.039 0.000 0.973 224 K CB 0.464 32.931 32.500 -0.055 0.000 0.767 224 K HN -0.072 nan 8.250 nan 0.000 0.475 225 V N 3.358 123.287 119.914 0.026 0.000 2.405 225 V HA 0.041 2.339 4.120 -3.037 0.000 0.264 225 V C -1.714 174.383 176.094 0.005 0.000 1.048 225 V CA -1.230 61.087 62.300 0.027 0.000 0.966 225 V CB 0.946 32.793 31.823 0.041 0.000 1.015 225 V HN 0.019 nan 8.190 nan 0.000 0.477 226 P HA -0.129 nan 4.420 nan 0.000 0.215 226 P C 0.699 177.995 177.300 -0.005 0.000 1.157 226 P CA 0.653 63.747 63.100 -0.010 0.000 0.868 226 P CB 0.161 31.854 31.700 -0.012 0.000 0.788 227 L N -0.214 121.008 121.223 -0.002 0.000 2.448 227 L HA 0.371 2.888 4.340 -3.037 0.000 0.278 227 L C 1.207 178.076 176.870 -0.001 0.000 1.201 227 L CA 0.676 55.514 54.840 -0.003 0.000 1.036 227 L CB -1.371 40.685 42.059 -0.005 0.000 1.325 227 L HN 0.332 nan 8.230 nan 0.000 0.441 228 G N 2.875 111.674 108.800 -0.001 0.000 2.213 228 G HA2 -0.334 1.804 3.960 -3.037 0.000 0.236 228 G HA3 -0.334 1.804 3.960 -3.037 0.000 0.236 228 G C 0.712 175.615 174.900 0.004 0.000 0.991 228 G CA 0.019 45.119 45.100 0.001 0.000 0.629 228 G HN 0.557 nan 8.290 nan 0.000 0.517 229 R N -0.645 119.859 120.500 0.006 0.000 3.333 229 R HA -0.189 2.329 4.340 -3.037 0.000 0.256 229 R C 0.668 176.980 176.300 0.020 0.000 1.010 229 R CA 1.950 58.057 56.100 0.011 0.000 0.680 229 R CB -1.603 28.700 30.300 0.004 0.000 1.102 229 R HN 1.198 nan 8.270 nan 0.000 0.440 230 R N -0.858 119.656 120.500 0.022 0.000 2.739 230 R HA 0.421 2.939 4.340 -3.037 0.000 0.271 230 R C -0.601 175.713 176.300 0.024 0.000 1.010 230 R CA -1.255 54.858 56.100 0.023 0.000 0.897 230 R CB 1.303 31.611 30.300 0.013 0.000 1.236 230 R HN 0.087 nan 8.270 nan 0.000 0.466 231 E N 1.941 122.155 120.200 0.022 0.000 2.345 231 E HA 0.372 2.899 4.350 -3.037 0.000 0.259 231 E C -0.514 176.083 176.600 -0.005 0.000 1.117 231 E CA -0.565 55.840 56.400 0.009 0.000 0.913 231 E CB 1.030 30.730 29.700 -0.001 0.000 1.057 231 E HN 0.653 nan 8.360 nan 0.000 0.432 232 A N 1.777 124.587 122.820 -0.017 0.000 2.425 232 A HA 0.274 2.772 4.320 -3.037 0.000 0.249 232 A C 0.555 178.127 177.584 -0.021 0.000 1.084 232 A CA 0.032 52.057 52.037 -0.020 0.000 0.781 232 A CB -0.072 18.912 19.000 -0.027 0.000 1.019 232 A HN 0.719 nan 8.150 nan 0.000 0.490 233 S N 1.587 117.278 115.700 -0.015 0.000 2.600 233 S HA 0.438 3.085 4.470 -3.037 0.000 0.265 233 S C 1.275 175.865 174.600 -0.018 0.000 1.325 233 S CA -0.121 58.070 58.200 -0.014 0.000 1.002 233 S CB 1.059 64.254 63.200 -0.009 0.000 0.921 233 S HN 1.575 nan 8.310 nan 0.000 0.554 234 A N 0.750 123.560 122.820 -0.017 0.000 1.969 234 A HA -0.013 2.484 4.320 -3.037 0.000 0.218 234 A C 1.986 179.563 177.584 -0.011 0.000 1.169 234 A CA 1.535 53.562 52.037 -0.017 0.000 0.635 234 A CB -1.074 17.918 19.000 -0.014 0.000 0.810 234 A HN 0.884 nan 8.150 nan 0.000 0.445 235 E N 0.114 120.311 120.200 -0.006 0.000 2.077 235 E HA -0.197 2.331 4.350 -3.037 0.000 0.193 235 E C 2.192 178.791 176.600 -0.001 0.000 0.989 235 E CA 1.601 58.000 56.400 -0.001 0.000 0.800 235 E CB -0.299 29.402 29.700 0.001 0.000 0.746 235 E HN 0.753 nan 8.360 nan 0.000 0.452 236 Q N -0.183 119.613 119.800 -0.006 0.000 2.084 236 Q HA -0.142 2.376 4.340 -3.037 0.000 0.202 236 Q C 2.015 178.011 176.000 -0.007 0.000 0.978 236 Q CA 0.970 56.769 55.803 -0.007 0.000 0.844 236 Q CB -0.088 28.643 28.738 -0.011 0.000 0.898 236 Q HN 0.280 nan 8.270 nan 0.000 0.426 237 I N 0.795 121.358 120.570 -0.012 0.000 2.163 237 I HA -0.249 2.098 4.170 -3.037 0.000 0.243 237 I C 2.367 178.482 176.117 -0.005 0.000 1.085 237 I CA 1.485 62.778 61.300 -0.013 0.000 1.347 237 I CB -1.659 36.327 38.000 -0.024 0.000 1.044 237 I HN 0.131 nan 8.210 nan 0.000 0.408 238 A N 0.566 123.383 122.820 -0.004 0.000 1.933 238 A HA -0.216 2.281 4.320 -3.037 0.000 0.218 238 A C 1.990 179.582 177.584 0.014 0.000 1.175 238 A CA 1.802 53.839 52.037 -0.001 0.000 0.628 238 A CB -0.624 18.375 19.000 -0.001 0.000 0.814 238 A HN 0.367 nan 8.150 nan 0.000 0.444 239 D N 0.237 120.649 120.400 0.020 0.000 2.133 239 D HA -0.149 2.669 4.640 -3.037 0.000 0.195 239 D C 2.200 178.544 176.300 0.074 0.000 0.997 239 D CA 1.704 55.727 54.000 0.038 0.000 0.840 239 D CB -0.391 40.422 40.800 0.021 0.000 0.947 239 D HN 0.452 nan 8.370 nan 0.000 0.452 240 A N 0.433 123.290 122.820 0.063 0.000 1.930 240 A HA -0.097 2.400 4.320 -3.037 0.000 0.217 240 A C 2.551 180.212 177.584 0.129 0.000 1.175 240 A CA 0.978 53.084 52.037 0.114 0.000 0.627 240 A CB -0.550 18.491 19.000 0.068 0.000 0.815 240 A HN 0.148 nan 8.150 nan 0.000 0.443 241 V N 0.623 120.568 119.914 0.052 0.000 2.295 241 V HA -0.240 2.058 4.120 -3.037 0.000 0.246 241 V C 2.437 178.529 176.094 -0.005 0.000 1.049 241 V CA 1.686 63.989 62.300 0.004 0.000 1.024 241 V CB -0.659 31.144 31.823 -0.032 0.000 0.648 241 V HN 0.502 nan 8.190 nan 0.000 0.447 242 I N -0.249 120.334 120.570 0.022 0.000 2.163 242 I HA -0.262 2.086 4.170 -3.037 0.000 0.243 242 I C 2.389 178.554 176.117 0.080 0.000 1.085 242 I CA 1.938 63.258 61.300 0.034 0.000 1.347 242 I CB -1.241 36.794 38.000 0.058 0.000 1.044 242 I HN 0.384 nan 8.210 nan 0.000 0.408 243 F N 1.884 121.833 119.950 -0.002 0.000 2.065 243 F HA -0.244 4.293 4.527 0.016 0.000 0.298 243 F C 2.386 178.191 175.800 0.008 0.000 1.112 243 F CA 1.765 59.769 58.000 0.007 0.000 1.212 243 F CB -0.665 38.337 39.000 0.003 0.000 0.975 243 F HN -0.060 nan 8.300 nan 0.000 0.476 244 L N 0.083 121.168 121.223 -0.230 0.000 2.141 244 L HA -0.148 2.369 4.340 -3.037 0.000 0.209 244 L C 2.406 179.124 176.870 -0.253 0.000 1.094 244 L CA 1.170 55.805 54.840 -0.340 0.000 0.763 244 L CB -0.698 41.290 42.059 -0.118 0.000 0.908 244 L HN 0.307 nan 8.230 nan 0.000 0.437 245 V N -3.769 116.052 119.914 -0.155 0.000 3.306 245 V HA 0.048 2.346 4.120 -3.037 0.000 0.264 245 V C 1.360 177.430 176.094 -0.040 0.000 1.149 245 V CA 0.354 62.602 62.300 -0.088 0.000 1.143 245 V CB -0.711 31.056 31.823 -0.093 0.000 0.767 245 V HN 0.396 nan 8.190 nan 0.000 0.476 246 S N 0.485 116.128 115.700 -0.094 0.000 2.645 246 S HA 0.563 3.210 4.470 -3.037 0.000 0.266 246 S C 1.462 176.022 174.600 -0.067 0.000 1.258 246 S CA 0.139 58.319 58.200 -0.034 0.000 0.990 246 S CB 0.974 64.169 63.200 -0.007 0.000 0.967 246 S HN 0.608 nan 8.310 nan 0.000 0.556 247 G N 0.368 109.158 108.800 -0.017 0.000 2.501 247 G HA2 -0.096 2.042 3.960 -3.037 0.000 0.220 247 G HA3 -0.096 2.042 3.960 -3.037 0.000 0.220 247 G C 1.103 175.995 174.900 -0.013 0.000 1.114 247 G CA 0.622 45.715 45.100 -0.010 0.000 0.757 247 G HN 0.716 nan 8.290 nan 0.000 0.559 248 S N 0.091 115.780 115.700 -0.018 0.000 2.561 248 S HA 0.293 2.940 4.470 -3.037 0.000 0.225 248 S C 1.761 176.321 174.600 -0.066 0.000 0.977 248 S CA 0.562 58.788 58.200 0.044 0.000 0.926 248 S CB 0.266 63.598 63.200 0.220 0.000 0.769 248 S HN 0.546 nan 8.310 nan 0.000 0.533 249 A N 0.425 123.078 122.820 -0.277 0.000 2.606 249 A HA 0.316 2.814 4.320 -3.037 0.000 0.290 249 A C 1.326 178.833 177.584 -0.128 0.000 1.174 249 A CA -0.394 51.426 52.037 -0.362 0.000 0.958 249 A CB 0.029 18.551 19.000 -0.796 0.000 1.194 249 A HN 0.289 nan 8.150 nan 0.000 0.526 250 Q N -1.461 118.320 119.800 -0.032 0.000 2.364 250 Q HA -0.146 2.371 4.340 -3.037 0.000 0.209 250 Q C 0.754 176.814 176.000 0.100 0.000 0.977 250 Q CA 1.236 57.055 55.803 0.025 0.000 0.885 250 Q CB -0.084 28.679 28.738 0.042 0.000 0.941 250 Q HN 0.847 nan 8.270 nan 0.000 0.464 251 Y N -0.262 120.023 120.300 -0.025 0.000 2.467 251 Y HA 0.250 2.967 4.550 -3.055 0.000 0.250 251 Y C 0.179 176.075 175.900 -0.006 0.000 1.155 251 Y CA -0.318 57.778 58.100 -0.006 0.000 1.249 251 Y CB 0.779 39.244 38.460 0.008 0.000 1.146 251 Y HN -0.122 nan 8.280 nan 0.000 0.524 252 I N 1.181 121.766 120.570 0.024 0.000 2.301 252 I HA 0.216 2.564 4.170 -3.037 0.000 0.292 252 I C 0.076 176.150 176.117 -0.071 0.000 1.046 252 I CA 0.071 61.362 61.300 -0.015 0.000 1.282 252 I CB 0.950 38.947 38.000 -0.003 0.000 1.409 252 I HN -0.051 nan 8.210 nan 0.000 0.484 253 T N 3.700 118.201 114.554 -0.088 0.000 2.956 253 T HA 0.551 3.078 4.350 -3.037 0.000 0.312 253 T C 0.372 175.038 174.700 -0.057 0.000 1.151 253 T CA 0.299 62.353 62.100 -0.077 0.000 1.024 253 T CB 1.505 70.319 68.868 -0.090 0.000 1.140 253 T HN 0.919 nan 8.240 nan 0.000 0.473 254 G N 2.247 111.023 108.800 -0.040 0.000 2.136 254 G HA2 -0.181 1.957 3.960 -3.037 0.000 0.242 254 G HA3 -0.181 1.957 3.960 -3.037 0.000 0.242 254 G C 0.158 175.048 174.900 -0.017 0.000 0.989 254 G CA 0.562 45.645 45.100 -0.027 0.000 0.682 254 G HN 1.293 nan 8.290 nan 0.000 0.522 255 S N -0.487 115.205 115.700 -0.012 0.000 2.509 255 S HA 0.791 3.438 4.470 -3.037 0.000 0.297 255 S C -0.020 174.582 174.600 0.003 0.000 1.118 255 S CA -0.827 57.376 58.200 0.006 0.000 1.074 255 S CB 1.139 64.356 63.200 0.028 0.000 1.038 255 S HN 0.578 nan 8.310 nan 0.000 0.498 256 I N 4.736 125.308 120.570 0.004 0.000 2.382 256 I HA 0.391 2.738 4.170 -3.037 0.000 0.285 256 I C -0.554 175.568 176.117 0.009 0.000 1.007 256 I CA -0.537 60.761 61.300 -0.004 0.000 1.142 256 I CB 1.447 39.432 38.000 -0.024 0.000 1.289 256 I HN 0.580 nan 8.210 nan 0.000 0.453 257 I N 6.791 127.374 120.570 0.021 0.000 2.301 257 I HA 0.206 2.554 4.170 -3.037 0.000 0.292 257 I C 0.423 176.544 176.117 0.006 0.000 1.046 257 I CA -0.554 60.764 61.300 0.029 0.000 1.282 257 I CB 0.505 38.545 38.000 0.067 0.000 1.409 257 I HN 0.461 nan 8.210 nan 0.000 0.484 258 K N 5.079 125.477 120.400 -0.002 0.000 2.350 258 K HA 0.284 2.782 4.320 -3.037 0.000 0.279 258 K C -0.561 176.031 176.600 -0.012 0.000 1.027 258 K CA -0.131 56.149 56.287 -0.011 0.000 0.969 258 K CB 1.251 33.745 32.500 -0.010 0.000 0.954 258 K HN 0.360 nan 8.250 nan 0.000 0.474 259 V N 4.472 124.376 119.914 -0.017 0.000 2.313 259 V HA 0.048 2.346 4.120 -3.037 0.000 0.262 259 V C -0.221 175.861 176.094 -0.021 0.000 1.011 259 V CA -0.424 61.865 62.300 -0.018 0.000 0.858 259 V CB 0.466 32.278 31.823 -0.017 0.000 1.104 259 V HN 0.890 nan 8.190 nan 0.000 0.456 260 D N 1.395 121.786 120.400 -0.015 0.000 2.539 260 D HA 0.141 2.958 4.640 -3.037 0.000 0.232 260 D C 1.350 177.649 176.300 -0.001 0.000 1.256 260 D CA 0.412 54.406 54.000 -0.010 0.000 0.810 260 D CB 0.643 41.439 40.800 -0.007 0.000 1.090 260 D HN 0.581 nan 8.370 nan 0.000 0.519 261 G N 0.602 109.399 108.800 -0.004 0.000 2.233 261 G HA2 -0.097 2.040 3.960 -3.037 0.000 0.270 261 G HA3 -0.097 2.040 3.960 -3.037 0.000 0.270 261 G C 1.280 176.181 174.900 0.002 0.000 1.011 261 G CA 0.900 45.999 45.100 -0.002 0.000 0.762 261 G HN 1.469 nan 8.290 nan 0.000 0.511 262 G N -1.854 106.948 108.800 0.002 0.000 2.175 262 G HA2 -0.165 1.973 3.960 -3.037 0.000 0.244 262 G HA3 -0.165 1.973 3.960 -3.037 0.000 0.244 262 G C 1.191 176.097 174.900 0.010 0.000 0.982 262 G CA 1.024 46.126 45.100 0.004 0.000 0.641 262 G HN 1.556 nan 8.290 nan 0.000 0.527 263 L N 2.322 123.556 121.223 0.019 0.000 2.043 263 L HA -0.059 2.459 4.340 -3.037 0.000 0.212 263 L C 2.916 179.809 176.870 0.039 0.000 1.075 263 L CA 3.500 58.362 54.840 0.037 0.000 0.752 263 L CB -0.645 41.454 42.059 0.066 0.000 0.891 263 L HN 0.857 nan 8.230 nan 0.000 0.432 264 S N -1.649 114.071 115.700 0.033 0.000 2.507 264 S HA -0.085 2.562 4.470 -3.037 0.000 0.235 264 S C 1.732 176.352 174.600 0.033 0.000 0.988 264 S CA 0.990 59.212 58.200 0.036 0.000 0.944 264 S CB -0.762 62.454 63.200 0.026 0.000 0.762 264 S HN 0.539 nan 8.310 nan 0.000 0.526 265 L N 1.254 122.491 121.223 0.023 0.000 2.591 265 L HA 0.269 2.786 4.340 -3.037 0.000 0.228 265 L C -0.100 176.782 176.870 0.020 0.000 1.133 265 L CA -0.160 54.695 54.840 0.025 0.000 0.880 265 L CB -0.018 42.052 42.059 0.018 0.000 1.033 265 L HN 0.169 nan 8.230 nan 0.000 0.450 266 V N 0.730 120.641 119.914 -0.004 0.000 2.385 266 V HA 0.078 2.376 4.120 -3.037 0.000 0.269 266 V C 0.198 176.258 176.094 -0.056 0.000 1.043 266 V CA -0.842 61.411 62.300 -0.078 0.000 0.906 266 V CB 0.112 31.875 31.823 -0.099 0.000 0.995 266 V HN 0.373 nan 8.190 nan 0.000 0.467 267 H N 3.574 122.649 119.070 0.009 0.000 2.671 267 H HA 0.665 3.399 4.556 -3.037 0.000 0.372 267 H C 0.481 175.809 175.328 -0.001 0.000 1.227 267 H CA 0.102 56.154 56.048 0.008 0.000 1.426 267 H CB 0.413 30.178 29.762 0.006 0.000 1.480 267 H HN 0.725 nan 8.280 nan 0.000 0.611 268 A N 0.000 122.947 122.820 0.211 0.000 2.254 268 A HA 0.000 2.498 4.320 -3.037 0.000 0.244 268 A CA 0.000 52.108 52.037 0.118 0.000 0.836 268 A CB 0.000 19.057 19.000 0.095 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486