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 3fik_1_5 DATA FIRST_RESID 1 DATA SEQUENCE MAKLTKRMRV IREKVDATKQ YDINEAIALL KELATAKFVE SVDVAVNLGI DATA SEQUENCE DARKSDQNVR GATVLPHGTG RSVRVAVFTQ GANAEAAKAA GAELVGMEDL DATA SEQUENCE ADQIKKGEMN FDVVIASPDA MRVVGQLGQV LGPRGLMPNP KVGTVTPNVA DATA SEQUENCE EAVKNAKAGQ VRYRNDKNGI IHTTIGKVDF DADKLKENLE ALLVALKKAK DATA SEQUENCE PTQAKGVYIK KVSISTTMGA GVAVDQAGLS ASVN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 A N 1.426 124.250 122.820 0.007 0.000 2.296 2 A HA 0.913 5.233 4.320 -0.000 0.000 0.264 2 A C -0.457 177.132 177.584 0.008 0.000 1.097 2 A CA -0.389 51.653 52.037 0.007 0.000 0.811 2 A CB 0.521 19.525 19.000 0.007 0.000 1.072 2 A HN 0.791 nan 8.150 nan 0.000 0.495 3 K N -0.626 119.779 120.400 0.007 0.000 2.469 3 K HA 0.584 4.904 4.320 -0.000 0.000 0.254 3 K C -1.170 175.434 176.600 0.007 0.000 0.939 3 K CA -0.755 55.536 56.287 0.008 0.000 0.812 3 K CB 1.740 34.244 32.500 0.007 0.000 1.301 3 K HN 0.612 nan 8.250 nan 0.000 0.433 4 L N 0.993 122.221 121.223 0.007 0.000 3.755 4 L HA -0.242 4.098 4.340 -0.000 0.000 0.587 4 L C 0.128 177.001 176.870 0.005 0.000 1.235 4 L CA 0.178 55.021 54.840 0.006 0.000 0.876 4 L CB -1.587 40.475 42.059 0.004 0.000 1.431 4 L HN 0.774 nan 8.230 nan 0.000 0.840 5 T N -0.082 114.476 114.554 0.006 0.000 2.856 5 T HA 0.164 4.514 4.350 -0.000 0.000 0.306 5 T C 1.558 176.260 174.700 0.004 0.000 1.062 5 T CA 0.140 62.244 62.100 0.006 0.000 1.083 5 T CB 0.987 69.859 68.868 0.008 0.000 0.984 5 T HN 0.462 nan 8.240 nan 0.000 0.542 6 K N 1.836 122.238 120.400 0.003 0.000 2.044 6 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 6 K C 2.419 179.019 176.600 0.000 0.000 1.049 6 K CA 1.330 57.618 56.287 0.002 0.000 0.927 6 K CB -0.133 32.368 32.500 0.002 0.000 0.713 6 K HN 0.454 nan 8.250 nan 0.000 0.443 7 R N 0.459 120.960 120.500 0.000 0.000 2.193 7 R HA -0.018 4.322 4.340 -0.000 0.000 0.229 7 R C 2.164 178.461 176.300 -0.006 0.000 1.110 7 R CA 1.161 57.259 56.100 -0.003 0.000 0.988 7 R CB 0.009 30.308 30.300 -0.002 0.000 0.871 7 R HN 0.284 nan 8.270 nan 0.000 0.458 8 M N -1.032 118.566 119.600 -0.004 0.000 2.357 8 M HA -0.025 4.455 4.480 -0.000 0.000 0.266 8 M C 1.996 178.293 176.300 -0.005 0.000 1.095 8 M CA 1.021 56.318 55.300 -0.005 0.000 1.156 8 M CB -0.038 32.562 32.600 -0.001 0.000 1.365 8 M HN 0.022 nan 8.290 nan 0.000 0.447 9 R N 0.597 121.095 120.500 -0.003 0.000 2.094 9 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 9 R C 2.235 178.533 176.300 -0.003 0.000 1.137 9 R CA 2.015 58.114 56.100 -0.002 0.000 0.943 9 R CB -1.398 28.901 30.300 -0.001 0.000 0.850 9 R HN 0.408 nan 8.270 nan 0.000 0.433 10 V N -0.429 119.483 119.914 -0.004 0.000 2.343 10 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 10 V C 2.165 178.254 176.094 -0.008 0.000 1.051 10 V CA 1.686 63.983 62.300 -0.005 0.000 1.036 10 V CB -0.743 31.077 31.823 -0.006 0.000 0.654 10 V HN 0.237 nan 8.190 nan 0.000 0.451 11 I N 0.442 121.006 120.570 -0.010 0.000 2.286 11 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 11 I C 3.027 179.139 176.117 -0.009 0.000 1.115 11 I CA 1.948 63.240 61.300 -0.014 0.000 1.392 11 I CB -0.514 37.474 38.000 -0.020 0.000 1.065 11 I HN 0.232 nan 8.210 nan 0.000 0.418 12 R N 0.556 121.052 120.500 -0.006 0.000 2.120 12 R HA -0.178 4.161 4.340 -0.000 0.000 0.234 12 R C 2.241 178.541 176.300 0.000 0.000 1.123 12 R CA 1.198 57.297 56.100 -0.001 0.000 0.975 12 R CB -0.350 29.951 30.300 0.001 0.000 0.866 12 R HN 0.388 nan 8.270 nan 0.000 0.446 13 E N 1.106 121.305 120.200 -0.001 0.000 2.285 13 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 13 E C 1.059 177.658 176.600 -0.002 0.000 0.997 13 E CA 0.846 57.245 56.400 -0.001 0.000 0.845 13 E CB 0.320 30.019 29.700 -0.001 0.000 0.782 13 E HN 0.107 nan 8.360 nan 0.000 0.491 14 K N 0.224 120.622 120.400 -0.004 0.000 2.167 14 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 14 K C 2.057 178.654 176.600 -0.005 0.000 1.052 14 K CA 0.572 56.856 56.287 -0.005 0.000 0.956 14 K CB -0.076 32.419 32.500 -0.009 0.000 0.735 14 K HN 0.056 nan 8.250 nan 0.000 0.451 15 V N 0.938 120.850 119.914 -0.004 0.000 3.064 15 V HA 0.025 4.145 4.120 -0.000 0.000 0.215 15 V C -0.262 175.833 176.094 0.003 0.000 1.167 15 V CA 0.755 63.053 62.300 -0.003 0.000 1.286 15 V CB 0.007 31.827 31.823 -0.005 0.000 1.103 15 V HN 0.443 nan 8.190 nan 0.000 0.510 16 D N -1.733 118.671 120.400 0.008 0.000 2.728 16 D HA 0.578 5.218 4.640 -0.000 0.000 0.249 16 D C -0.870 175.442 176.300 0.020 0.000 1.225 16 D CA 0.070 54.080 54.000 0.017 0.000 0.748 16 D CB 1.289 42.104 40.800 0.025 0.000 1.326 16 D HN 0.589 nan 8.370 nan 0.000 0.426 17 A N 0.151 122.987 122.820 0.026 0.000 2.322 17 A HA 0.754 5.074 4.320 -0.000 0.000 0.327 17 A C 0.030 177.631 177.584 0.028 0.000 1.134 17 A CA -0.712 51.337 52.037 0.020 0.000 0.831 17 A CB 0.973 19.983 19.000 0.016 0.000 1.288 17 A HN 0.569 nan 8.150 nan 0.000 0.472 18 T N 2.538 117.099 114.554 0.011 0.000 2.866 18 T HA 0.282 4.632 4.350 -0.000 0.000 0.293 18 T C -0.021 174.665 174.700 -0.024 0.000 1.005 18 T CA 0.541 62.638 62.100 -0.005 0.000 1.162 18 T CB -0.189 68.669 68.868 -0.018 0.000 0.968 18 T HN 0.496 nan 8.240 nan 0.000 0.530 19 K N 1.977 122.335 120.400 -0.070 0.000 2.575 19 K HA 0.209 4.528 4.320 -0.000 0.000 0.279 19 K C -0.802 175.540 176.600 -0.431 0.000 0.969 19 K CA -0.866 55.289 56.287 -0.220 0.000 0.868 19 K CB 2.275 34.609 32.500 -0.277 0.000 1.457 19 K HN 0.793 nan 8.250 nan 0.000 0.426 20 Q N 1.640 121.152 119.800 -0.480 0.000 2.267 20 Q HA 0.507 4.847 4.340 -0.000 0.000 0.255 20 Q C -0.905 174.610 176.000 -0.808 0.000 0.923 20 Q CA -0.205 55.331 55.803 -0.446 0.000 0.925 20 Q CB 0.642 29.249 28.738 -0.219 0.000 1.195 20 Q HN 0.398 nan 8.270 nan 0.000 0.417 21 Y N -0.204 120.093 120.300 -0.006 0.000 2.576 21 Y HA 0.277 4.827 4.550 -0.000 0.000 0.346 21 Y C -0.091 175.806 175.900 -0.005 0.000 1.018 21 Y CA -1.504 56.594 58.100 -0.005 0.000 1.050 21 Y CB 1.451 39.908 38.460 -0.005 0.000 1.280 21 Y HN 0.615 nan 8.280 nan 0.000 0.474 22 D N 1.043 121.527 120.400 0.140 0.000 2.406 22 D HA -0.091 4.548 4.640 -0.000 0.000 0.234 22 D C 1.099 177.445 176.300 0.076 0.000 1.196 22 D CA 0.382 54.429 54.000 0.079 0.000 0.881 22 D CB 0.908 41.744 40.800 0.060 0.000 1.205 22 D HN 0.536 nan 8.370 nan 0.000 0.453 23 I N 1.780 122.377 120.570 0.045 0.000 2.264 23 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 23 I C 1.699 177.838 176.117 0.037 0.000 1.111 23 I CA 1.462 62.783 61.300 0.035 0.000 1.382 23 I CB -0.260 37.754 38.000 0.022 0.000 1.060 23 I HN 0.310 nan 8.210 nan 0.000 0.418 24 N N 0.070 118.791 118.700 0.035 0.000 2.120 24 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 24 N C 1.802 177.326 175.510 0.024 0.000 1.024 24 N CA 1.481 54.546 53.050 0.025 0.000 0.852 24 N CB -0.155 38.343 38.487 0.019 0.000 1.003 24 N HN 0.417 nan 8.380 nan 0.000 0.424 25 E N 1.642 121.864 120.200 0.036 0.000 2.072 25 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 25 E C 1.888 178.522 176.600 0.058 0.000 0.982 25 E CA 1.120 57.541 56.400 0.034 0.000 0.803 25 E CB -0.316 29.414 29.700 0.050 0.000 0.755 25 E HN 0.268 nan 8.360 nan 0.000 0.453 26 A N 1.194 124.063 122.820 0.081 0.000 1.903 26 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 26 A C 2.103 179.712 177.584 0.042 0.000 1.191 26 A CA 2.065 54.145 52.037 0.071 0.000 0.638 26 A CB -0.842 18.188 19.000 0.049 0.000 0.823 26 A HN 0.371 nan 8.150 nan 0.000 0.451 27 I N -0.086 120.501 120.570 0.027 0.000 2.179 27 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 27 I C 2.954 179.078 176.117 0.012 0.000 1.088 27 I CA 1.271 62.580 61.300 0.015 0.000 1.357 27 I CB -1.953 36.054 38.000 0.013 0.000 1.051 27 I HN 0.355 nan 8.210 nan 0.000 0.409 28 A N 1.337 124.165 122.820 0.012 0.000 1.892 28 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 28 A C 2.454 180.041 177.584 0.006 0.000 1.188 28 A CA 1.627 53.667 52.037 0.005 0.000 0.631 28 A CB -1.012 17.987 19.000 -0.001 0.000 0.822 28 A HN 0.422 nan 8.150 nan 0.000 0.447 29 L N -1.368 119.865 121.223 0.016 0.000 2.046 29 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 29 L C 2.572 179.450 176.870 0.013 0.000 1.077 29 L CA 1.279 56.132 54.840 0.021 0.000 0.747 29 L CB -0.508 41.581 42.059 0.049 0.000 0.896 29 L HN 0.456 nan 8.230 nan 0.000 0.432 30 L N -0.184 121.046 121.223 0.012 0.000 2.046 30 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 30 L C 2.549 179.415 176.870 -0.007 0.000 1.077 30 L CA 1.754 56.596 54.840 0.003 0.000 0.747 30 L CB -0.391 41.669 42.059 0.002 0.000 0.896 30 L HN 0.092 nan 8.230 nan 0.000 0.432 31 K N -0.243 120.152 120.400 -0.008 0.000 2.026 31 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 31 K C 1.824 178.413 176.600 -0.019 0.000 1.048 31 K CA 1.940 58.218 56.287 -0.014 0.000 0.929 31 K CB -0.273 32.222 32.500 -0.010 0.000 0.713 31 K HN 0.601 nan 8.250 nan 0.000 0.439 32 E N 0.750 120.942 120.200 -0.014 0.000 2.285 32 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 32 E C 1.788 178.377 176.600 -0.020 0.000 0.997 32 E CA 0.461 56.851 56.400 -0.016 0.000 0.845 32 E CB -0.124 29.569 29.700 -0.011 0.000 0.782 32 E HN 0.077 nan 8.360 nan 0.000 0.491 33 L N 1.585 122.798 121.223 -0.017 0.000 2.465 33 L HA 0.103 4.443 4.340 -0.000 0.000 0.224 33 L C 0.868 177.717 176.870 -0.035 0.000 1.145 33 L CA 0.339 55.167 54.840 -0.020 0.000 0.834 33 L CB -0.582 41.470 42.059 -0.011 0.000 0.944 33 L HN 0.070 nan 8.230 nan 0.000 0.451 34 A N -0.508 122.285 122.820 -0.045 0.000 2.540 34 A HA 0.427 4.747 4.320 -0.000 0.000 0.239 34 A C 0.331 177.869 177.584 -0.077 0.000 1.061 34 A CA 0.749 52.744 52.037 -0.071 0.000 0.758 34 A CB -0.465 18.486 19.000 -0.081 0.000 0.991 34 A HN 0.479 nan 8.150 nan 0.000 0.502 35 T N -1.401 113.090 114.554 -0.105 0.000 2.942 35 T HA 0.846 5.196 4.350 -0.000 0.000 0.327 35 T C -0.668 173.932 174.700 -0.166 0.000 1.360 35 T CA 0.000 62.037 62.100 -0.106 0.000 1.055 35 T CB 1.189 70.014 68.868 -0.071 0.000 1.261 35 T HN 2.581 nan 8.240 nan 0.000 0.485 36 A N 1.875 124.585 122.820 -0.184 0.000 2.624 36 A HA 0.582 4.902 4.320 -0.000 0.000 0.303 36 A C 0.494 177.945 177.584 -0.221 0.000 0.885 36 A CA 0.309 52.144 52.037 -0.336 0.000 0.639 36 A CB -0.555 18.113 19.000 -0.552 0.000 1.263 36 A HN 2.148 nan 8.150 nan 0.000 0.396 37 K N -1.600 118.732 120.400 -0.114 0.000 4.998 37 K HA -0.267 4.053 4.320 -0.000 0.000 0.444 37 K C 0.148 176.914 176.600 0.275 0.000 0.393 37 K CA 2.671 59.031 56.287 0.120 0.000 1.908 37 K CB -2.374 30.311 32.500 0.309 0.000 0.757 37 K HN 2.122 nan 8.250 nan 0.000 0.588 38 F N -0.595 119.351 119.950 -0.006 0.000 2.744 38 F HA 0.620 5.147 4.527 -0.000 0.000 0.311 38 F C -0.486 175.308 175.800 -0.011 0.000 1.144 38 F CA -1.010 56.984 58.000 -0.010 0.000 0.938 38 F CB 0.918 39.911 39.000 -0.011 0.000 1.292 38 F HN 0.085 nan 8.300 nan 0.000 0.444 39 V N -0.770 119.237 119.914 0.156 0.000 2.863 39 V HA 0.614 4.734 4.120 -0.000 0.000 0.307 39 V C -0.205 175.919 176.094 0.051 0.000 1.061 39 V CA -0.744 61.586 62.300 0.050 0.000 1.024 39 V CB 1.565 33.415 31.823 0.046 0.000 1.049 39 V HN 0.891 nan 8.190 nan 0.000 0.471 40 E N 1.553 121.755 120.200 0.003 0.000 1.963 40 E HA 0.274 4.624 4.350 -0.000 0.000 0.274 40 E C -0.373 176.218 176.600 -0.016 0.000 1.061 40 E CA -0.007 56.387 56.400 -0.009 0.000 0.847 40 E CB 1.081 30.764 29.700 -0.028 0.000 1.083 40 E HN 0.558 nan 8.360 nan 0.000 0.402 41 S N 2.702 118.400 115.700 -0.002 0.000 2.480 41 S HA 0.363 4.832 4.470 -0.000 0.000 0.286 41 S C -0.029 174.553 174.600 -0.030 0.000 1.180 41 S CA -0.727 57.448 58.200 -0.042 0.000 1.075 41 S CB 0.706 63.887 63.200 -0.031 0.000 0.996 41 S HN 0.427 nan 8.310 nan 0.000 0.487 42 V N 3.558 123.437 119.914 -0.059 0.000 2.427 42 V HA 0.698 4.818 4.120 -0.000 0.000 0.286 42 V C -0.341 175.736 176.094 -0.029 0.000 1.034 42 V CA -0.853 61.425 62.300 -0.037 0.000 0.893 42 V CB 1.419 33.217 31.823 -0.042 0.000 0.982 42 V HN 0.895 nan 8.190 nan 0.000 0.452 43 D N 2.548 122.945 120.400 -0.005 0.000 2.490 43 D HA 0.585 5.225 4.640 -0.000 0.000 0.232 43 D C -1.214 175.075 176.300 -0.019 0.000 1.053 43 D CA -0.722 53.281 54.000 0.005 0.000 0.914 43 D CB 2.718 43.547 40.800 0.048 0.000 1.431 43 D HN 0.522 nan 8.370 nan 0.000 0.483 44 V N -0.233 119.663 119.914 -0.031 0.000 2.555 44 V HA 0.631 4.751 4.120 -0.000 0.000 0.302 44 V C -0.880 175.141 176.094 -0.123 0.000 1.038 44 V CA -0.508 61.753 62.300 -0.065 0.000 0.887 44 V CB 1.367 33.161 31.823 -0.047 0.000 0.991 44 V HN 0.870 nan 8.190 nan 0.000 0.434 45 A N 6.228 128.928 122.820 -0.200 0.000 2.399 45 A HA 0.687 5.007 4.320 -0.000 0.000 0.327 45 A C -0.773 176.688 177.584 -0.205 0.000 1.367 45 A CA -0.381 51.442 52.037 -0.357 0.000 0.842 45 A CB 0.818 19.457 19.000 -0.602 0.000 1.142 45 A HN 0.761 nan 8.150 nan 0.000 0.495 46 V N 3.451 123.279 119.914 -0.143 0.000 2.385 46 V HA 0.153 4.273 4.120 -0.000 0.000 0.269 46 V C -0.357 175.704 176.094 -0.055 0.000 1.043 46 V CA -0.531 61.721 62.300 -0.080 0.000 0.906 46 V CB 0.878 32.658 31.823 -0.072 0.000 0.995 46 V HN 0.822 nan 8.190 nan 0.000 0.467 47 N N 5.842 124.518 118.700 -0.039 0.000 2.439 47 N HA 0.646 5.386 4.740 -0.000 0.000 0.249 47 N C -0.814 174.686 175.510 -0.017 0.000 1.003 47 N CA -0.384 52.651 53.050 -0.025 0.000 0.942 47 N CB 1.081 39.553 38.487 -0.025 0.000 1.115 47 N HN 0.588 nan 8.380 nan 0.000 0.505 48 L N -1.109 120.103 121.223 -0.018 0.000 2.376 48 L HA 0.900 5.240 4.340 -0.000 0.000 0.258 48 L C 0.634 177.480 176.870 -0.040 0.000 1.013 48 L CA -1.269 53.545 54.840 -0.044 0.000 0.822 48 L CB 0.886 42.904 42.059 -0.069 0.000 1.388 48 L HN 0.320 nan 8.230 nan 0.000 0.413 49 G N 0.441 109.203 108.800 -0.063 0.000 2.616 49 G HA2 0.689 4.649 3.960 -0.000 0.000 0.268 49 G HA3 0.689 4.649 3.960 -0.000 0.000 0.268 49 G C -0.469 174.407 174.900 -0.040 0.000 1.213 49 G CA -0.283 44.790 45.100 -0.046 0.000 0.926 49 G HN 1.081 nan 8.290 nan 0.000 0.523 50 I N -4.093 116.462 120.570 -0.024 0.000 3.181 50 I HA 0.664 4.834 4.170 -0.000 0.000 0.311 50 I C -1.545 174.565 176.117 -0.012 0.000 1.287 50 I CA -0.991 60.301 61.300 -0.014 0.000 0.958 50 I CB 2.764 40.766 38.000 0.003 0.000 1.294 50 I HN 0.412 nan 8.210 nan 0.000 0.467 51 D N 2.065 122.460 120.400 -0.008 0.000 2.914 51 D HA 0.436 5.076 4.640 -0.000 0.000 0.349 51 D C -0.418 175.882 176.300 -0.001 0.000 1.540 51 D CA -0.052 53.945 54.000 -0.006 0.000 0.778 51 D CB 0.881 41.675 40.800 -0.010 0.000 1.213 51 D HN 0.882 nan 8.370 nan 0.000 0.451 52 A N 0.724 123.547 122.820 0.004 0.000 2.404 52 A HA 0.565 4.885 4.320 -0.000 0.000 0.273 52 A C 0.968 178.554 177.584 0.004 0.000 1.144 52 A CA -0.051 51.989 52.037 0.006 0.000 0.806 52 A CB 0.508 19.514 19.000 0.010 0.000 1.080 52 A HN 0.347 nan 8.150 nan 0.000 0.509 53 R N 1.427 121.928 120.500 0.002 0.000 2.450 53 R HA 0.107 4.447 4.340 -0.000 0.000 0.149 53 R C 0.381 176.682 176.300 0.001 0.000 1.895 53 R CA 0.492 56.592 56.100 0.001 0.000 1.488 53 R CB -0.157 30.143 30.300 0.000 0.000 1.316 53 R HN 0.720 nan 8.270 nan 0.000 0.474 54 K N 1.330 121.731 120.400 0.001 0.000 3.226 54 K HA 0.285 4.605 4.320 -0.000 0.000 0.268 54 K C -0.537 176.063 176.600 0.001 0.000 1.217 54 K CA 0.060 56.347 56.287 0.000 0.000 1.242 54 K CB 0.540 33.039 32.500 -0.000 0.000 1.389 54 K HN 0.114 nan 8.250 nan 0.000 0.406 55 S N 0.956 116.657 115.700 0.002 0.000 3.682 55 S HA -0.119 4.351 4.470 -0.000 0.000 0.354 55 S C 0.093 174.695 174.600 0.004 0.000 1.034 55 S CA 0.900 59.102 58.200 0.003 0.000 1.084 55 S CB -1.271 61.930 63.200 0.001 0.000 0.903 55 S HN 0.761 nan 8.310 nan 0.000 0.470 56 D N 0.485 120.888 120.400 0.004 0.000 2.348 56 D HA 0.026 4.666 4.640 -0.000 0.000 0.211 56 D C 0.809 177.113 176.300 0.006 0.000 0.998 56 D CA 0.588 54.590 54.000 0.004 0.000 0.873 56 D CB 0.309 41.111 40.800 0.002 0.000 0.925 56 D HN 0.643 nan 8.370 nan 0.000 0.524 57 Q N 0.744 120.549 119.800 0.009 0.000 2.296 57 Q HA 0.188 4.528 4.340 -0.000 0.000 0.254 57 Q C -1.746 174.265 176.000 0.018 0.000 0.936 57 Q CA -0.503 55.307 55.803 0.013 0.000 0.834 57 Q CB 1.388 30.132 28.738 0.009 0.000 1.340 57 Q HN -0.148 nan 8.270 nan 0.000 0.428 58 N N 2.871 121.585 118.700 0.023 0.000 2.443 58 N HA 0.291 5.031 4.740 -0.000 0.000 0.269 58 N C -0.355 175.182 175.510 0.046 0.000 0.985 58 N CA -0.029 53.039 53.050 0.030 0.000 0.921 58 N CB 2.110 40.610 38.487 0.021 0.000 1.195 58 N HN 0.448 nan 8.380 nan 0.000 0.492 59 V N 0.156 120.109 119.914 0.066 0.000 2.838 59 V HA 0.458 4.578 4.120 -0.000 0.000 0.363 59 V C 0.094 176.279 176.094 0.153 0.000 1.324 59 V CA -0.673 61.687 62.300 0.101 0.000 1.220 59 V CB -0.474 31.403 31.823 0.091 0.000 1.328 59 V HN 0.286 nan 8.190 nan 0.000 0.595 60 R N 0.970 121.541 120.500 0.118 0.000 2.428 60 R HA 0.910 5.250 4.340 -0.000 0.000 0.294 60 R C 0.543 176.846 176.300 0.006 0.000 1.000 60 R CA 0.546 56.711 56.100 0.108 0.000 0.960 60 R CB 1.757 32.078 30.300 0.037 0.000 1.076 60 R HN 0.618 nan 8.270 nan 0.000 0.475 61 G N -0.452 108.195 108.800 -0.255 0.000 2.570 61 G HA2 0.673 4.633 3.960 -0.000 0.000 0.310 61 G HA3 0.673 4.633 3.960 -0.000 0.000 0.310 61 G C -1.829 172.464 174.900 -1.012 0.000 1.266 61 G CA -0.133 44.734 45.100 -0.389 0.000 0.825 61 G HN 0.689 nan 8.290 nan 0.000 0.483 62 A N -1.040 121.436 122.820 -0.572 0.000 2.566 62 A HA 0.843 5.163 4.320 -0.000 0.000 0.297 62 A C -0.745 176.807 177.584 -0.054 0.000 1.059 62 A CA 0.277 52.044 52.037 -0.449 0.000 0.691 62 A CB 1.730 20.574 19.000 -0.260 0.000 1.282 62 A HN 1.603 nan 8.150 nan 0.000 0.401 63 T N 0.721 115.355 114.554 0.132 0.000 2.893 63 T HA 0.563 4.913 4.350 -0.000 0.000 0.291 63 T C -0.743 174.016 174.700 0.098 0.000 1.028 63 T CA -0.326 61.843 62.100 0.114 0.000 0.995 63 T CB 1.128 70.086 68.868 0.151 0.000 1.051 63 T HN 0.946 nan 8.240 nan 0.000 0.470 64 V N 5.982 125.929 119.914 0.055 0.000 2.521 64 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 64 V C 0.370 176.487 176.094 0.038 0.000 1.034 64 V CA -0.085 62.240 62.300 0.042 0.000 1.045 64 V CB 0.239 32.071 31.823 0.016 0.000 0.974 64 V HN 0.694 nan 8.190 nan 0.000 0.480 65 L N 7.688 128.938 121.223 0.045 0.000 2.375 65 L HA 0.442 4.782 4.340 -0.000 0.000 0.268 65 L C -1.266 175.577 176.870 -0.047 0.000 1.058 65 L CA -1.609 53.247 54.840 0.027 0.000 0.803 65 L CB 1.587 43.694 42.059 0.079 0.000 1.212 65 L HN 0.403 nan 8.230 nan 0.000 0.451 66 P HA 0.008 nan 4.420 nan 0.000 0.240 66 P C -0.196 176.718 177.300 -0.642 0.000 1.190 66 P CA 1.053 63.942 63.100 -0.352 0.000 0.781 66 P CB 0.384 31.838 31.700 -0.409 0.000 0.931 67 H N -1.339 117.730 119.070 -0.002 0.000 2.907 67 H HA 0.434 4.990 4.556 -0.000 0.000 0.361 67 H C 0.808 176.180 175.328 0.072 0.000 1.194 67 H CA -0.828 55.185 56.048 -0.058 0.000 1.152 67 H CB 0.718 30.371 29.762 -0.181 0.000 1.867 67 H HN -0.108 nan 8.280 nan 0.000 0.561 68 G N -0.187 108.739 108.800 0.211 0.000 2.785 68 G HA2 0.202 4.162 3.960 -0.000 0.000 0.256 68 G HA3 0.202 4.162 3.960 -0.000 0.000 0.256 68 G C 0.039 175.222 174.900 0.473 0.000 1.248 68 G CA 0.271 45.608 45.100 0.395 0.000 0.914 68 G HN 0.490 nan 8.290 nan 0.000 0.580 69 T N -1.967 112.774 114.554 0.312 0.000 2.916 69 T HA 0.649 4.999 4.350 -0.000 0.000 0.292 69 T C 0.636 175.404 174.700 0.115 0.000 1.064 69 T CA 1.416 63.624 62.100 0.179 0.000 1.011 69 T CB 0.840 69.796 68.868 0.147 0.000 1.152 69 T HN 2.322 nan 8.240 nan 0.000 0.510 70 G N 2.680 111.502 108.800 0.036 0.000 2.601 70 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 70 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 70 G C 0.711 175.546 174.900 -0.108 0.000 1.294 70 G CA 0.685 45.784 45.100 -0.002 0.000 0.912 70 G HN 1.079 nan 8.290 nan 0.000 0.574 71 R N -0.337 120.117 120.500 -0.076 0.000 2.115 71 R HA 0.377 4.717 4.340 -0.000 0.000 0.230 71 R C 1.268 177.530 176.300 -0.063 0.000 1.111 71 R CA 1.685 57.720 56.100 -0.108 0.000 0.976 71 R CB -0.144 30.135 30.300 -0.035 0.000 0.870 71 R HN 1.197 nan 8.270 nan 0.000 0.445 72 S N -0.550 115.174 115.700 0.039 0.000 2.597 72 S HA 0.314 4.784 4.470 -0.000 0.000 0.274 72 S C -1.145 173.525 174.600 0.116 0.000 1.132 72 S CA -0.551 57.740 58.200 0.153 0.000 0.835 72 S CB 1.664 64.940 63.200 0.126 0.000 1.092 72 S HN 0.236 nan 8.310 nan 0.000 0.457 73 V N 1.907 121.913 119.914 0.153 0.000 2.637 73 V HA 0.717 4.837 4.120 -0.000 0.000 0.296 73 V C -0.246 175.905 176.094 0.095 0.000 1.046 73 V CA -0.108 62.270 62.300 0.131 0.000 1.066 73 V CB 0.461 32.364 31.823 0.132 0.000 0.968 73 V HN 0.823 nan 8.190 nan 0.000 0.483 74 R N 3.064 123.635 120.500 0.117 0.000 2.531 74 R HA 0.697 5.037 4.340 -0.000 0.000 0.293 74 R C -1.892 174.597 176.300 0.316 0.000 1.124 74 R CA -0.509 55.646 56.100 0.091 0.000 0.945 74 R CB 2.348 32.564 30.300 -0.139 0.000 1.195 74 R HN 0.650 nan 8.270 nan 0.000 0.433 75 V N 1.966 122.051 119.914 0.285 0.000 2.525 75 V HA 0.734 4.854 4.120 -0.000 0.000 0.299 75 V C -0.668 175.584 176.094 0.263 0.000 1.034 75 V CA -0.739 61.725 62.300 0.272 0.000 0.863 75 V CB 1.870 33.781 31.823 0.145 0.000 0.999 75 V HN 0.860 nan 8.190 nan 0.000 0.423 76 A N 4.456 127.414 122.820 0.230 0.000 2.355 76 A HA 0.881 5.201 4.320 -0.000 0.000 0.317 76 A C -0.983 176.631 177.584 0.050 0.000 1.094 76 A CA -0.586 51.527 52.037 0.126 0.000 0.764 76 A CB 1.873 20.946 19.000 0.122 0.000 1.230 76 A HN 0.656 nan 8.150 nan 0.000 0.448 77 V N 3.090 123.043 119.914 0.066 0.000 2.328 77 V HA 0.243 4.362 4.120 -0.000 0.000 0.278 77 V C -0.346 175.821 176.094 0.122 0.000 1.021 77 V CA -0.201 62.143 62.300 0.073 0.000 0.838 77 V CB 0.795 32.654 31.823 0.059 0.000 0.999 77 V HN 0.793 nan 8.190 nan 0.000 0.447 78 F N 4.920 124.839 119.950 -0.051 0.000 2.434 78 F HA 0.510 5.037 4.527 -0.000 0.000 0.358 78 F C 0.374 176.154 175.800 -0.034 0.000 1.136 78 F CA 0.179 58.151 58.000 -0.046 0.000 1.157 78 F CB 0.639 39.598 39.000 -0.068 0.000 1.167 78 F HN 0.547 nan 8.300 nan 0.000 0.539 79 T N 5.411 120.148 114.554 0.305 0.000 2.894 79 T HA 0.445 4.795 4.350 -0.000 0.000 0.309 79 T C -1.197 173.603 174.700 0.166 0.000 1.208 79 T CA -0.424 61.768 62.100 0.153 0.000 1.016 79 T CB 1.937 70.853 68.868 0.080 0.000 1.192 79 T HN 0.830 nan 8.240 nan 0.000 0.491 80 Q N 1.996 121.860 119.800 0.107 0.000 2.814 80 Q HA 0.697 5.037 4.340 -0.000 0.000 0.322 80 Q C 0.575 176.604 176.000 0.049 0.000 0.888 80 Q CA -0.600 55.257 55.803 0.089 0.000 0.768 80 Q CB 0.801 29.613 28.738 0.124 0.000 1.443 80 Q HN 1.272 nan 8.270 nan 0.000 0.497 81 G N 0.864 109.685 108.800 0.036 0.000 2.536 81 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.277 81 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.277 81 G C 0.581 175.490 174.900 0.016 0.000 1.155 81 G CA 0.861 45.974 45.100 0.021 0.000 0.960 81 G HN 1.534 nan 8.290 nan 0.000 0.544 82 A N -0.266 122.560 122.820 0.010 0.000 2.348 82 A HA 0.460 4.780 4.320 -0.000 0.000 0.224 82 A C 1.618 179.206 177.584 0.008 0.000 1.227 82 A CA 1.346 53.387 52.037 0.008 0.000 0.885 82 A CB -0.023 18.979 19.000 0.004 0.000 0.933 82 A HN 0.462 nan 8.150 nan 0.000 0.506 83 N N -0.081 118.625 118.700 0.009 0.000 2.299 83 N HA 0.175 4.915 4.740 -0.000 0.000 0.187 83 N C 1.370 176.891 175.510 0.017 0.000 1.099 83 N CA 0.924 53.980 53.050 0.009 0.000 0.867 83 N CB 0.345 38.834 38.487 0.003 0.000 0.974 83 N HN 0.419 nan 8.380 nan 0.000 0.477 84 A N 0.372 123.205 122.820 0.023 0.000 2.147 84 A HA 0.099 4.419 4.320 -0.000 0.000 0.211 84 A C 1.403 178.999 177.584 0.019 0.000 1.160 84 A CA 0.451 52.503 52.037 0.026 0.000 0.781 84 A CB 0.045 19.066 19.000 0.034 0.000 0.842 84 A HN 0.174 nan 8.150 nan 0.000 0.475 85 E N -0.291 119.918 120.200 0.014 0.000 2.437 85 E HA 0.285 4.635 4.350 -0.000 0.000 0.189 85 E C 1.077 177.682 176.600 0.009 0.000 1.054 85 E CA 0.317 56.724 56.400 0.011 0.000 0.874 85 E CB 0.245 29.950 29.700 0.009 0.000 1.011 85 E HN 0.546 nan 8.360 nan 0.000 0.474 86 A N 0.570 123.397 122.820 0.010 0.000 2.390 86 A HA 0.400 4.720 4.320 -0.000 0.000 0.232 86 A C 1.878 179.468 177.584 0.010 0.000 1.233 86 A CA 0.233 52.275 52.037 0.008 0.000 0.907 86 A CB 0.337 19.341 19.000 0.007 0.000 0.967 86 A HN 0.208 nan 8.150 nan 0.000 0.512 87 A N -0.052 122.776 122.820 0.013 0.000 2.251 87 A HA 0.201 4.521 4.320 -0.000 0.000 0.209 87 A C 1.483 179.074 177.584 0.012 0.000 1.187 87 A CA 0.600 52.646 52.037 0.014 0.000 0.823 87 A CB -0.207 18.804 19.000 0.018 0.000 0.846 87 A HN 0.388 nan 8.150 nan 0.000 0.486 88 K N -1.232 119.174 120.400 0.010 0.000 2.358 88 K HA 0.402 4.722 4.320 -0.000 0.000 0.200 88 K C 0.813 177.417 176.600 0.007 0.000 1.030 88 K CA 0.644 56.936 56.287 0.008 0.000 1.097 88 K CB 0.657 33.161 32.500 0.008 0.000 0.862 88 K HN 0.329 nan 8.250 nan 0.000 0.534 89 A N -0.141 122.683 122.820 0.007 0.000 2.733 89 A HA 0.525 4.845 4.320 -0.000 0.000 0.232 89 A C 0.713 178.300 177.584 0.005 0.000 1.251 89 A CA 0.263 52.303 52.037 0.005 0.000 1.015 89 A CB 0.858 19.860 19.000 0.004 0.000 1.291 89 A HN 0.084 nan 8.150 nan 0.000 0.595 90 A N -1.052 121.772 122.820 0.007 0.000 2.504 90 A HA 0.554 4.874 4.320 -0.000 0.000 0.233 90 A C 1.216 178.805 177.584 0.009 0.000 1.079 90 A CA 0.931 52.972 52.037 0.007 0.000 1.080 90 A CB -0.651 18.352 19.000 0.005 0.000 1.144 90 A HN 2.221 nan 8.150 nan 0.000 0.491 91 G N -0.588 108.218 108.800 0.010 0.000 2.782 91 G HA2 0.513 4.473 3.960 -0.000 0.000 0.228 91 G HA3 0.513 4.473 3.960 -0.000 0.000 0.228 91 G C 0.080 174.990 174.900 0.016 0.000 1.372 91 G CA 0.287 45.395 45.100 0.013 0.000 0.862 91 G HN 2.585 nan 8.290 nan 0.000 0.547 92 A N -0.960 121.871 122.820 0.020 0.000 1.220 92 A HA 0.623 4.943 4.320 -0.000 0.000 0.208 92 A C 0.764 178.364 177.584 0.028 0.000 0.908 92 A CA 0.947 52.999 52.037 0.025 0.000 0.589 92 A CB -0.667 18.349 19.000 0.028 0.000 0.484 92 A HN 2.298 nan 8.150 nan 0.000 0.322 93 E N 2.118 122.337 120.200 0.032 0.000 2.065 93 E HA -0.136 4.214 4.350 -0.000 0.000 0.201 93 E C 0.424 177.045 176.600 0.036 0.000 1.016 93 E CA 1.396 57.816 56.400 0.033 0.000 0.818 93 E CB -0.115 29.609 29.700 0.040 0.000 0.749 93 E HN 0.631 nan 8.360 nan 0.000 0.453 94 L N 1.301 122.551 121.223 0.044 0.000 2.381 94 L HA 0.447 4.787 4.340 -0.000 0.000 0.274 94 L C -1.204 175.691 176.870 0.041 0.000 0.988 94 L CA -1.021 53.846 54.840 0.045 0.000 0.824 94 L CB 2.555 44.653 42.059 0.065 0.000 1.263 94 L HN -0.036 nan 8.230 nan 0.000 0.410 95 V N 2.246 122.177 119.914 0.029 0.000 2.376 95 V HA 0.805 4.925 4.120 -0.000 0.000 0.287 95 V C 0.124 176.221 176.094 0.005 0.000 1.015 95 V CA -0.356 61.962 62.300 0.030 0.000 0.834 95 V CB 1.627 33.465 31.823 0.025 0.000 1.001 95 V HN 0.891 nan 8.190 nan 0.000 0.428 96 G N 3.280 112.073 108.800 -0.012 0.000 2.760 96 G HA2 0.474 4.433 3.960 -0.000 0.000 0.296 96 G HA3 0.474 4.433 3.960 -0.000 0.000 0.296 96 G C -0.224 174.537 174.900 -0.233 0.000 1.427 96 G CA -0.353 44.687 45.100 -0.101 0.000 1.109 96 G HN 0.588 nan 8.290 nan 0.000 0.553 97 M N 1.640 121.083 119.600 -0.262 0.000 2.398 97 M HA 0.092 4.572 4.480 -0.000 0.000 0.261 97 M C 2.232 178.068 176.300 -0.774 0.000 1.125 97 M CA 1.209 56.268 55.300 -0.401 0.000 1.183 97 M CB 0.174 32.743 32.600 -0.052 0.000 1.322 97 M HN 0.570 nan 8.290 nan 0.000 0.467 98 E N -0.464 119.500 120.200 -0.394 0.000 2.318 98 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 98 E C 0.912 177.343 176.600 -0.282 0.000 0.998 98 E CA 0.844 57.073 56.400 -0.284 0.000 0.859 98 E CB -0.661 28.954 29.700 -0.141 0.000 0.812 98 E HN 0.542 nan 8.360 nan 0.000 0.492 99 D N 0.715 120.940 120.400 -0.291 0.000 2.234 99 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 99 D C 1.747 177.954 176.300 -0.156 0.000 0.962 99 D CA 0.383 54.283 54.000 -0.166 0.000 0.855 99 D CB 0.396 41.126 40.800 -0.117 0.000 0.951 99 D HN 0.152 nan 8.370 nan 0.000 0.500 100 L N 0.612 121.667 121.223 -0.280 0.000 2.354 100 L HA 0.153 4.493 4.340 -0.000 0.000 0.212 100 L C 2.419 179.232 176.870 -0.095 0.000 1.091 100 L CA 0.418 55.154 54.840 -0.173 0.000 0.828 100 L CB -0.953 41.007 42.059 -0.165 0.000 0.973 100 L HN -0.115 nan 8.230 nan 0.000 0.461 101 A N 0.572 123.317 122.820 -0.124 0.000 1.851 101 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 101 A C 1.883 179.457 177.584 -0.016 0.000 1.195 101 A CA 1.929 53.949 52.037 -0.027 0.000 0.622 101 A CB -0.575 18.401 19.000 -0.040 0.000 0.831 101 A HN 0.433 nan 8.150 nan 0.000 0.444 102 D N 0.274 120.654 120.400 -0.033 0.000 2.154 102 D HA -0.314 4.326 4.640 -0.000 0.000 0.190 102 D C 2.163 178.463 176.300 -0.000 0.000 1.003 102 D CA 2.098 56.089 54.000 -0.016 0.000 0.849 102 D CB -0.804 39.983 40.800 -0.022 0.000 0.942 102 D HN 0.877 nan 8.370 nan 0.000 0.446 103 Q N 1.176 120.982 119.800 0.011 0.000 2.112 103 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 103 Q C 2.738 178.748 176.000 0.017 0.000 0.987 103 Q CA 1.684 57.499 55.803 0.021 0.000 0.858 103 Q CB -0.916 27.850 28.738 0.047 0.000 0.905 103 Q HN 0.579 nan 8.270 nan 0.000 0.420 104 I N 0.576 121.157 120.570 0.018 0.000 2.127 104 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 104 I C 2.177 178.301 176.117 0.011 0.000 1.075 104 I CA 2.208 63.518 61.300 0.017 0.000 1.334 104 I CB -0.723 37.287 38.000 0.016 0.000 1.040 104 I HN 0.172 nan 8.210 nan 0.000 0.405 105 K N 0.918 121.323 120.400 0.009 0.000 2.505 105 K HA 0.079 4.399 4.320 -0.000 0.000 0.192 105 K C 0.792 177.395 176.600 0.005 0.000 1.025 105 K CA 0.281 56.572 56.287 0.007 0.000 1.086 105 K CB -0.004 32.500 32.500 0.006 0.000 0.840 105 K HN 0.296 nan 8.250 nan 0.000 0.514 106 K N 0.653 121.056 120.400 0.005 0.000 2.397 106 K HA 0.119 4.439 4.320 -0.000 0.000 0.202 106 K C 0.659 177.261 176.600 0.003 0.000 1.022 106 K CA 0.442 56.731 56.287 0.003 0.000 1.141 106 K CB 0.748 33.249 32.500 0.002 0.000 0.857 106 K HN 0.440 nan 8.250 nan 0.000 0.514 107 G N 1.895 110.697 108.800 0.004 0.000 2.176 107 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.252 107 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.252 107 G C -0.378 174.521 174.900 -0.002 0.000 1.024 107 G CA 0.117 45.219 45.100 0.003 0.000 0.755 107 G HN 0.273 nan 8.290 nan 0.000 0.507 108 E N -1.003 119.194 120.200 -0.005 0.000 2.356 108 E HA 0.710 5.060 4.350 -0.000 0.000 0.275 108 E C 0.035 176.629 176.600 -0.010 0.000 0.904 108 E CA -0.599 55.790 56.400 -0.019 0.000 0.757 108 E CB 1.824 31.508 29.700 -0.028 0.000 1.232 108 E HN 0.487 nan 8.360 nan 0.000 0.442 109 M N -0.188 119.396 119.600 -0.027 0.000 2.664 109 M HA 0.574 5.054 4.480 -0.000 0.000 0.279 109 M C -1.264 175.026 176.300 -0.017 0.000 1.275 109 M CA -0.743 54.566 55.300 0.015 0.000 0.829 109 M CB 1.181 33.808 32.600 0.045 0.000 1.727 109 M HN 0.269 nan 8.290 nan 0.000 0.459 110 N N -0.378 118.351 118.700 0.048 0.000 2.805 110 N HA 0.636 5.376 4.740 -0.000 0.000 0.216 110 N C -2.014 173.443 175.510 -0.089 0.000 1.447 110 N CA -0.005 53.002 53.050 -0.071 0.000 0.785 110 N CB 0.715 39.110 38.487 -0.154 0.000 1.458 110 N HN 0.581 nan 8.380 nan 0.000 0.547 111 F N -0.268 119.665 119.950 -0.029 0.000 2.831 111 F HA 0.394 4.921 4.527 -0.000 0.000 0.318 111 F C -0.132 175.669 175.800 0.000 0.000 1.174 111 F CA -0.639 57.358 58.000 -0.006 0.000 0.918 111 F CB 1.622 40.625 39.000 0.005 0.000 1.364 111 F HN 0.029 nan 8.300 nan 0.000 0.475 112 D N -0.538 120.046 120.400 0.305 0.000 3.018 112 D HA 0.095 4.735 4.640 -0.000 0.000 0.198 112 D C -0.303 176.093 176.300 0.161 0.000 1.474 112 D CA 0.477 54.581 54.000 0.173 0.000 1.429 112 D CB 0.266 41.137 40.800 0.117 0.000 1.289 112 D HN 0.228 nan 8.370 nan 0.000 0.310 113 V N 1.523 121.545 119.914 0.180 0.000 2.348 113 V HA 0.538 4.658 4.120 -0.000 0.000 0.270 113 V C 0.056 176.188 176.094 0.064 0.000 1.037 113 V CA -0.863 61.502 62.300 0.110 0.000 0.872 113 V CB 1.271 33.152 31.823 0.097 0.000 1.002 113 V HN 0.061 nan 8.190 nan 0.000 0.464 114 V N 7.065 126.929 119.914 -0.083 0.000 2.353 114 V HA 0.344 4.464 4.120 -0.000 0.000 0.264 114 V C 0.277 176.305 176.094 -0.110 0.000 1.049 114 V CA -0.291 61.864 62.300 -0.243 0.000 0.896 114 V CB 0.865 32.474 31.823 -0.358 0.000 1.025 114 V HN 0.696 nan 8.190 nan 0.000 0.475 115 I N 4.610 125.136 120.570 -0.072 0.000 2.395 115 I HA 0.642 4.812 4.170 -0.000 0.000 0.289 115 I C 0.543 176.643 176.117 -0.028 0.000 1.023 115 I CA 0.085 61.367 61.300 -0.030 0.000 1.350 115 I CB 1.192 39.195 38.000 0.006 0.000 1.409 115 I HN 0.655 nan 8.210 nan 0.000 0.507 116 A N 4.977 127.762 122.820 -0.057 0.000 2.430 116 A HA 0.825 5.145 4.320 -0.000 0.000 0.300 116 A C -0.332 177.191 177.584 -0.101 0.000 1.124 116 A CA -0.436 51.536 52.037 -0.109 0.000 0.766 116 A CB 1.479 20.360 19.000 -0.198 0.000 1.328 116 A HN 0.613 nan 8.150 nan 0.000 0.424 117 S N 0.460 116.078 115.700 -0.136 0.000 2.718 117 S HA 0.627 5.097 4.470 -0.000 0.000 0.300 117 S C -1.902 172.622 174.600 -0.128 0.000 1.117 117 S CA -1.155 56.987 58.200 -0.096 0.000 1.002 117 S CB 1.363 64.529 63.200 -0.057 0.000 1.092 117 S HN 0.623 nan 8.310 nan 0.000 0.542 118 P HA 0.060 nan 4.420 nan 0.000 0.229 118 P C -0.094 177.150 177.300 -0.094 0.000 1.160 118 P CA 0.831 63.877 63.100 -0.091 0.000 0.777 118 P CB 0.069 31.733 31.700 -0.060 0.000 0.814 119 D N 0.329 120.680 120.400 -0.082 0.000 2.120 119 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 119 D C 2.249 178.485 176.300 -0.106 0.000 0.972 119 D CA 1.405 55.366 54.000 -0.066 0.000 0.837 119 D CB -0.701 40.084 40.800 -0.024 0.000 0.989 119 D HN -0.002 nan 8.370 nan 0.000 0.469 120 A N 0.798 123.505 122.820 -0.189 0.000 1.865 120 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 120 A C 2.087 179.321 177.584 -0.583 0.000 1.191 120 A CA 1.830 53.579 52.037 -0.481 0.000 0.623 120 A CB -0.730 17.703 19.000 -0.945 0.000 0.826 120 A HN 0.196 nan 8.150 nan 0.000 0.444 121 M N 1.079 120.412 119.600 -0.445 0.000 2.260 121 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 121 M C 2.025 178.195 176.300 -0.216 0.000 1.066 121 M CA 2.051 57.145 55.300 -0.344 0.000 1.082 121 M CB -0.646 31.822 32.600 -0.220 0.000 1.388 121 M HN 0.588 nan 8.290 nan 0.000 0.419 122 R N -1.420 118.983 120.500 -0.162 0.000 2.148 122 R HA -0.049 4.291 4.340 -0.000 0.000 0.227 122 R C 1.575 177.834 176.300 -0.068 0.000 1.103 122 R CA 1.621 57.666 56.100 -0.093 0.000 0.983 122 R CB -1.241 29.020 30.300 -0.063 0.000 0.874 122 R HN 0.354 nan 8.270 nan 0.000 0.451 123 V N 1.199 121.072 119.914 -0.069 0.000 2.231 123 V HA -0.155 3.965 4.120 -0.000 0.000 0.240 123 V C 2.477 178.571 176.094 -0.001 0.000 1.039 123 V CA 1.453 63.750 62.300 -0.006 0.000 0.998 123 V CB -0.373 31.491 31.823 0.068 0.000 0.639 123 V HN 0.123 nan 8.190 nan 0.000 0.451 124 V N 0.820 120.733 119.914 -0.001 0.000 2.273 124 V HA 0.007 4.127 4.120 -0.000 0.000 0.242 124 V C 2.316 178.408 176.094 -0.003 0.000 1.035 124 V CA 2.190 64.511 62.300 0.036 0.000 1.013 124 V CB -1.042 30.838 31.823 0.095 0.000 0.652 124 V HN 0.623 nan 8.190 nan 0.000 0.452 125 G N -0.757 108.022 108.800 -0.035 0.000 3.126 125 G HA2 0.071 4.031 3.960 -0.000 0.000 0.224 125 G HA3 0.071 4.031 3.960 -0.000 0.000 0.224 125 G C 0.530 175.411 174.900 -0.032 0.000 1.142 125 G CA -0.266 44.814 45.100 -0.032 0.000 0.759 125 G HN 0.373 nan 8.290 nan 0.000 0.550 126 Q N 0.647 120.428 119.800 -0.032 0.000 2.315 126 Q HA 0.180 4.520 4.340 -0.000 0.000 0.289 126 Q C 0.440 176.427 176.000 -0.021 0.000 1.044 126 Q CA 0.283 56.068 55.803 -0.030 0.000 0.920 126 Q CB 1.332 30.053 28.738 -0.028 0.000 1.214 126 Q HN 0.257 nan 8.270 nan 0.000 0.392 127 L N 0.055 121.265 121.223 -0.021 0.000 0.607 127 L HA -0.111 4.229 4.340 -0.000 0.000 0.357 127 L C -0.325 176.537 176.870 -0.014 0.000 1.004 127 L CA 1.218 56.048 54.840 -0.016 0.000 1.222 127 L CB -1.032 41.019 42.059 -0.013 0.000 0.163 127 L HN 0.985 nan 8.230 nan 0.000 0.130 128 G N 4.340 113.133 108.800 -0.013 0.000 3.187 128 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.682 128 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.682 128 G C 0.080 174.973 174.900 -0.011 0.000 1.266 128 G CA 0.232 45.326 45.100 -0.011 0.000 0.902 128 G HN 0.917 nan 8.290 nan 0.000 0.589 129 Q N -0.595 119.199 119.800 -0.010 0.000 2.096 129 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 129 Q C 1.587 177.581 176.000 -0.010 0.000 0.982 129 Q CA 1.834 57.632 55.803 -0.009 0.000 0.850 129 Q CB -0.044 28.690 28.738 -0.007 0.000 0.901 129 Q HN 0.676 nan 8.270 nan 0.000 0.422 130 V N 1.130 121.039 119.914 -0.008 0.000 2.498 130 V HA 0.120 4.240 4.120 -0.000 0.000 0.279 130 V C 0.557 176.646 176.094 -0.009 0.000 1.048 130 V CA 0.208 62.503 62.300 -0.008 0.000 0.967 130 V CB 1.259 33.078 31.823 -0.006 0.000 0.988 130 V HN 0.261 nan 8.190 nan 0.000 0.473 131 L N 2.970 124.187 121.223 -0.010 0.000 3.520 131 L HA 0.375 4.715 4.340 -0.000 0.000 0.323 131 L C 1.278 178.144 176.870 -0.007 0.000 1.246 131 L CA 0.270 55.104 54.840 -0.010 0.000 1.085 131 L CB 0.560 42.611 42.059 -0.014 0.000 1.477 131 L HN 0.827 nan 8.230 nan 0.000 0.624 132 G N 0.726 109.522 108.800 -0.007 0.000 2.829 132 G HA2 0.293 4.253 3.960 -0.000 0.000 0.173 132 G HA3 0.293 4.253 3.960 -0.000 0.000 0.173 132 G C -1.708 173.191 174.900 -0.002 0.000 1.476 132 G CA -0.088 45.009 45.100 -0.005 0.000 1.072 132 G HN -0.062 nan 8.290 nan 0.000 0.577 133 P HA 0.177 nan 4.420 nan 0.000 0.234 133 P C 0.642 177.941 177.300 -0.002 0.000 1.175 133 P CA -0.226 62.873 63.100 -0.002 0.000 0.801 133 P CB 0.208 31.909 31.700 0.002 0.000 0.891 134 R N -0.278 120.224 120.500 0.003 0.000 2.531 134 R HA 0.024 4.363 4.340 -0.000 0.000 0.273 134 R C 1.327 177.628 176.300 0.001 0.000 0.974 134 R CA 1.101 57.205 56.100 0.006 0.000 1.088 134 R CB -0.347 29.958 30.300 0.009 0.000 0.880 134 R HN 0.170 nan 8.270 nan 0.000 0.426 135 G N 1.049 109.853 108.800 0.008 0.000 3.192 135 G HA2 0.056 4.016 3.960 -0.000 0.000 0.239 135 G HA3 0.056 4.016 3.960 -0.000 0.000 0.239 135 G C 0.784 175.694 174.900 0.017 0.000 1.084 135 G CA -0.243 44.860 45.100 0.005 0.000 0.784 135 G HN 0.404 nan 8.290 nan 0.000 0.540 136 L N 0.285 121.521 121.223 0.021 0.000 2.253 136 L HA 0.467 4.807 4.340 -0.000 0.000 0.205 136 L C 1.275 178.151 176.870 0.010 0.000 1.078 136 L CA 0.490 55.347 54.840 0.029 0.000 0.805 136 L CB -0.182 41.903 42.059 0.043 0.000 0.963 136 L HN -0.034 nan 8.230 nan 0.000 0.459 137 M N 2.562 122.163 119.600 0.002 0.000 2.249 137 M HA 0.204 4.684 4.480 -0.000 0.000 0.340 137 M C -1.982 174.311 176.300 -0.012 0.000 1.166 137 M CA -1.381 53.914 55.300 -0.008 0.000 1.115 137 M CB -0.789 31.806 32.600 -0.008 0.000 1.606 137 M HN 0.073 nan 8.290 nan 0.000 0.448 138 P HA 0.262 nan 4.420 nan 0.000 0.281 138 P C -1.096 176.191 177.300 -0.021 0.000 1.264 138 P CA -0.638 62.449 63.100 -0.022 0.000 0.824 138 P CB 0.343 32.023 31.700 -0.034 0.000 1.092 139 N N 0.633 119.321 118.700 -0.020 0.000 2.399 139 N HA 0.137 4.877 4.740 -0.000 0.000 0.250 139 N C -1.778 173.719 175.510 -0.022 0.000 1.272 139 N CA -1.152 51.888 53.050 -0.016 0.000 0.928 139 N CB -1.560 36.922 38.487 -0.008 0.000 1.158 139 N HN 0.209 nan 8.380 nan 0.000 0.463 140 P HA -0.100 nan 4.420 nan 0.000 0.215 140 P C -0.636 176.652 177.300 -0.020 0.000 1.153 140 P CA 1.593 64.683 63.100 -0.017 0.000 0.853 140 P CB 0.258 31.952 31.700 -0.010 0.000 0.788 141 K N -0.459 119.929 120.400 -0.019 0.000 2.615 141 K HA 0.477 4.796 4.320 -0.000 0.000 0.249 141 K C -1.491 175.087 176.600 -0.037 0.000 0.977 141 K CA -0.633 55.641 56.287 -0.022 0.000 0.833 141 K CB 2.857 35.353 32.500 -0.006 0.000 1.208 141 K HN -0.233 nan 8.250 nan 0.000 0.443 142 V N -1.447 118.431 119.914 -0.060 0.000 2.888 142 V HA 0.611 4.731 4.120 -0.000 0.000 0.309 142 V C 0.583 176.631 176.094 -0.076 0.000 1.114 142 V CA -0.755 61.485 62.300 -0.100 0.000 0.940 142 V CB 1.714 33.444 31.823 -0.155 0.000 1.021 142 V HN 0.768 nan 8.190 nan 0.000 0.426 143 G N 1.503 110.259 108.800 -0.073 0.000 2.712 143 G HA2 0.274 4.234 3.960 -0.000 0.000 0.212 143 G HA3 0.274 4.234 3.960 -0.000 0.000 0.212 143 G C 0.490 175.358 174.900 -0.054 0.000 1.142 143 G CA 0.836 45.908 45.100 -0.047 0.000 0.789 143 G HN 0.808 nan 8.290 nan 0.000 0.535 144 T N 0.472 114.977 114.554 -0.082 0.000 2.847 144 T HA 0.534 4.884 4.350 -0.000 0.000 0.291 144 T C -0.418 174.234 174.700 -0.080 0.000 0.998 144 T CA -0.429 61.626 62.100 -0.075 0.000 0.967 144 T CB 1.992 70.808 68.868 -0.086 0.000 0.954 144 T HN 0.338 nan 8.240 nan 0.000 0.441 145 V N 0.581 120.460 119.914 -0.059 0.000 3.156 145 V HA 0.947 5.067 4.120 -0.000 0.000 0.311 145 V C -0.707 175.364 176.094 -0.038 0.000 1.208 145 V CA -0.907 61.362 62.300 -0.052 0.000 1.063 145 V CB 2.198 33.990 31.823 -0.052 0.000 1.098 145 V HN 0.671 nan 8.190 nan 0.000 0.452 146 T N 2.268 116.801 114.554 -0.035 0.000 2.949 146 T HA 0.630 4.980 4.350 -0.000 0.000 0.300 146 T C -2.339 172.344 174.700 -0.029 0.000 0.988 146 T CA -0.430 61.654 62.100 -0.027 0.000 0.993 146 T CB 1.774 70.631 68.868 -0.019 0.000 0.984 146 T HN 0.863 nan 8.240 nan 0.000 0.442 147 P HA 0.258 nan 4.420 nan 0.000 0.266 147 P C 0.016 177.304 177.300 -0.021 0.000 1.381 147 P CA -0.314 62.768 63.100 -0.029 0.000 0.940 147 P CB 0.461 32.144 31.700 -0.028 0.000 1.435 148 N N 0.377 119.068 118.700 -0.016 0.000 2.327 148 N HA 0.111 4.851 4.740 -0.000 0.000 0.257 148 N C 1.408 176.914 175.510 -0.007 0.000 1.281 148 N CA 0.046 53.091 53.050 -0.010 0.000 0.942 148 N CB 1.227 39.710 38.487 -0.006 0.000 1.199 148 N HN -0.138 nan 8.380 nan 0.000 0.532 149 V N -3.457 116.457 119.914 -0.001 0.000 2.996 149 V HA 0.328 4.448 4.120 -0.000 0.000 0.235 149 V C 1.822 177.921 176.094 0.009 0.000 1.205 149 V CA 0.713 63.016 62.300 0.005 0.000 1.225 149 V CB -0.937 30.892 31.823 0.010 0.000 0.995 149 V HN 0.533 nan 8.190 nan 0.000 0.484 150 A N 0.858 123.682 122.820 0.007 0.000 1.877 150 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 150 A C 2.109 179.698 177.584 0.009 0.000 1.186 150 A CA 2.035 54.077 52.037 0.009 0.000 0.620 150 A CB -0.590 18.413 19.000 0.006 0.000 0.822 150 A HN 0.586 nan 8.150 nan 0.000 0.443 151 E N 0.089 120.292 120.200 0.005 0.000 2.152 151 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 151 E C 2.272 178.875 176.600 0.005 0.000 0.983 151 E CA 1.062 57.464 56.400 0.004 0.000 0.818 151 E CB -0.729 28.971 29.700 -0.000 0.000 0.758 151 E HN 0.576 nan 8.360 nan 0.000 0.467 152 A N 1.325 124.148 122.820 0.006 0.000 1.883 152 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 152 A C 2.639 180.233 177.584 0.017 0.000 1.186 152 A CA 1.669 53.710 52.037 0.007 0.000 0.624 152 A CB -0.813 18.189 19.000 0.003 0.000 0.822 152 A HN 0.140 nan 8.150 nan 0.000 0.444 153 V N 0.290 120.217 119.914 0.022 0.000 2.295 153 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 153 V C 2.472 178.584 176.094 0.029 0.000 1.049 153 V CA 2.436 64.755 62.300 0.031 0.000 1.024 153 V CB -0.769 31.073 31.823 0.031 0.000 0.648 153 V HN 0.584 nan 8.190 nan 0.000 0.447 154 K N 0.298 120.710 120.400 0.020 0.000 2.020 154 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 154 K C 2.024 178.634 176.600 0.016 0.000 1.050 154 K CA 1.893 58.189 56.287 0.015 0.000 0.929 154 K CB -0.473 32.032 32.500 0.009 0.000 0.714 154 K HN 0.450 nan 8.250 nan 0.000 0.443 155 N N 0.755 119.464 118.700 0.015 0.000 2.069 155 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 155 N C 1.841 177.369 175.510 0.030 0.000 1.031 155 N CA 1.612 54.672 53.050 0.017 0.000 0.852 155 N CB -0.319 38.175 38.487 0.012 0.000 1.018 155 N HN 0.249 nan 8.380 nan 0.000 0.423 156 A N 1.790 124.633 122.820 0.037 0.000 1.874 156 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 156 A C 2.132 179.758 177.584 0.069 0.000 1.189 156 A CA 0.953 53.023 52.037 0.055 0.000 0.615 156 A CB -0.158 18.875 19.000 0.055 0.000 0.830 156 A HN 0.026 nan 8.150 nan 0.000 0.443 157 K N 0.352 120.788 120.400 0.061 0.000 2.113 157 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 157 K C 2.186 178.817 176.600 0.053 0.000 1.047 157 K CA 1.436 57.760 56.287 0.061 0.000 0.928 157 K CB -0.804 31.725 32.500 0.048 0.000 0.716 157 K HN 0.469 nan 8.250 nan 0.000 0.446 158 A N 0.137 122.977 122.820 0.035 0.000 1.855 158 A HA 0.069 4.389 4.320 -0.000 0.000 0.215 158 A C 1.259 178.864 177.584 0.035 0.000 1.191 158 A CA 1.764 53.810 52.037 0.015 0.000 0.613 158 A CB -0.199 18.798 19.000 -0.005 0.000 0.829 158 A HN 0.371 nan 8.150 nan 0.000 0.442 159 G N -0.811 108.025 108.800 0.061 0.000 3.373 159 G HA2 0.319 4.279 3.960 -0.000 0.000 0.235 159 G HA3 0.319 4.279 3.960 -0.000 0.000 0.235 159 G C -0.659 174.301 174.900 0.099 0.000 3.905 159 G CA 0.026 45.188 45.100 0.104 0.000 0.462 159 G HN 0.552 nan 8.290 nan 0.000 0.298 160 Q N 0.719 120.569 119.800 0.084 0.000 2.241 160 Q HA 0.699 5.039 4.340 -0.000 0.000 0.254 160 Q C -0.637 175.417 176.000 0.089 0.000 0.917 160 Q CA -0.694 55.154 55.803 0.076 0.000 0.919 160 Q CB 1.988 30.751 28.738 0.041 0.000 1.237 160 Q HN 0.238 nan 8.270 nan 0.000 0.434 161 V N 5.202 125.188 119.914 0.120 0.000 2.409 161 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 161 V C -0.432 175.719 176.094 0.095 0.000 1.020 161 V CA -1.029 61.370 62.300 0.164 0.000 0.848 161 V CB 1.121 33.104 31.823 0.265 0.000 0.990 161 V HN 0.807 nan 8.190 nan 0.000 0.430 162 R N 4.720 125.243 120.500 0.038 0.000 2.221 162 R HA 0.474 4.814 4.340 -0.000 0.000 0.327 162 R C -1.378 174.923 176.300 0.001 0.000 1.033 162 R CA -0.408 55.642 56.100 -0.084 0.000 0.887 162 R CB 0.369 30.634 30.300 -0.058 0.000 1.057 162 R HN 0.753 nan 8.270 nan 0.000 0.455 163 Y N -0.343 119.979 120.300 0.035 0.000 2.492 163 Y HA 0.659 5.209 4.550 -0.000 0.000 0.346 163 Y C -0.708 175.215 175.900 0.039 0.000 0.997 163 Y CA -1.446 56.682 58.100 0.047 0.000 1.025 163 Y CB 1.729 40.227 38.460 0.062 0.000 1.263 163 Y HN 0.652 nan 8.280 nan 0.000 0.454 164 R N 2.173 122.812 120.500 0.231 0.000 2.670 164 R HA 0.392 4.732 4.340 -0.000 0.000 0.289 164 R C -1.019 175.389 176.300 0.179 0.000 0.965 164 R CA -0.862 55.335 56.100 0.162 0.000 0.899 164 R CB 1.299 31.640 30.300 0.069 0.000 1.173 164 R HN 0.972 nan 8.270 nan 0.000 0.456 165 N N 3.701 122.493 118.700 0.153 0.000 2.400 165 N HA -0.073 4.667 4.740 -0.000 0.000 0.278 165 N C 0.103 175.659 175.510 0.076 0.000 1.247 165 N CA 0.271 53.388 53.050 0.112 0.000 0.970 165 N CB 0.823 39.361 38.487 0.085 0.000 1.312 165 N HN 0.582 nan 8.380 nan 0.000 0.488 166 D N 2.142 122.587 120.400 0.075 0.000 2.097 166 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 166 D C 1.142 177.456 176.300 0.024 0.000 0.989 166 D CA 1.607 55.626 54.000 0.032 0.000 0.827 166 D CB 0.241 41.032 40.800 -0.014 0.000 0.966 166 D HN 0.409 nan 8.370 nan 0.000 0.456 167 K N -2.463 117.957 120.400 0.033 0.000 2.552 167 K HA 0.207 4.527 4.320 -0.000 0.000 0.196 167 K C -0.098 176.517 176.600 0.025 0.000 1.785 167 K CA -0.008 56.293 56.287 0.023 0.000 1.076 167 K CB 0.516 33.025 32.500 0.015 0.000 1.559 167 K HN 0.017 nan 8.250 nan 0.000 0.591 168 N N -1.040 117.680 118.700 0.033 0.000 2.039 168 N HA 0.160 4.900 4.740 -0.000 0.000 0.228 168 N C -0.128 175.398 175.510 0.026 0.000 1.369 168 N CA 0.412 53.476 53.050 0.024 0.000 0.806 168 N CB 2.158 40.656 38.487 0.019 0.000 1.190 168 N HN 0.184 nan 8.380 nan 0.000 0.506 169 G N 1.181 110.006 108.800 0.041 0.000 2.148 169 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.157 169 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.157 169 G C -0.322 174.608 174.900 0.050 0.000 1.012 169 G CA -0.572 44.551 45.100 0.038 0.000 0.677 169 G HN 0.278 nan 8.290 nan 0.000 0.506 170 I N 1.659 122.278 120.570 0.083 0.000 2.315 170 I HA 0.578 4.748 4.170 -0.000 0.000 0.291 170 I C 0.123 176.346 176.117 0.176 0.000 1.006 170 I CA -1.181 60.174 61.300 0.092 0.000 1.265 170 I CB 0.507 38.566 38.000 0.097 0.000 1.387 170 I HN 0.065 nan 8.210 nan 0.000 0.475 171 I N 7.782 128.404 120.570 0.086 0.000 2.337 171 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 171 I C -0.696 175.468 176.117 0.079 0.000 1.041 171 I CA -0.598 60.762 61.300 0.101 0.000 1.199 171 I CB 0.328 38.312 38.000 -0.027 0.000 1.370 171 I HN 0.541 nan 8.210 nan 0.000 0.470 172 H N 4.142 123.230 119.070 0.030 0.000 2.690 172 H HA 0.410 4.966 4.556 -0.000 0.000 0.314 172 H C -0.373 174.981 175.328 0.043 0.000 1.069 172 H CA 0.091 56.155 56.048 0.027 0.000 1.436 172 H CB 0.899 30.685 29.762 0.041 0.000 1.462 172 H HN 0.421 nan 8.280 nan 0.000 0.511 173 T N 2.312 116.925 114.554 0.099 0.000 2.991 173 T HA 0.202 4.552 4.350 -0.000 0.000 0.303 173 T C -0.345 174.394 174.700 0.066 0.000 1.015 173 T CA -1.099 61.044 62.100 0.073 0.000 1.007 173 T CB 1.036 69.871 68.868 -0.055 0.000 1.034 173 T HN 0.486 nan 8.240 nan 0.000 0.446 174 T N 4.135 118.743 114.554 0.090 0.000 2.751 174 T HA 0.141 4.491 4.350 -0.000 0.000 0.290 174 T C 1.524 176.261 174.700 0.062 0.000 0.919 174 T CA -0.646 61.491 62.100 0.062 0.000 1.136 174 T CB 0.050 68.954 68.868 0.061 0.000 0.875 174 T HN 0.392 nan 8.240 nan 0.000 0.532 175 I N 1.590 122.181 120.570 0.035 0.000 2.333 175 I HA 0.219 4.389 4.170 -0.000 0.000 0.246 175 I C 1.614 177.775 176.117 0.074 0.000 1.106 175 I CA 0.956 62.300 61.300 0.073 0.000 1.411 175 I CB -1.591 36.446 38.000 0.061 0.000 1.082 175 I HN 0.875 nan 8.210 nan 0.000 0.420 176 G N 0.247 108.975 108.800 -0.120 0.000 2.368 176 G HA2 0.151 4.111 3.960 -0.000 0.000 0.269 176 G HA3 0.151 4.111 3.960 -0.000 0.000 0.269 176 G C -1.102 173.416 174.900 -0.636 0.000 1.291 176 G CA -0.591 44.176 45.100 -0.554 0.000 0.903 176 G HN 0.064 nan 8.290 nan 0.000 0.483 177 K N -0.429 119.305 120.400 -1.110 0.000 2.148 177 K HA 0.605 4.925 4.320 -0.000 0.000 0.239 177 K C 1.651 178.084 176.600 -0.279 0.000 1.018 177 K CA 0.265 56.231 56.287 -0.534 0.000 0.923 177 K CB 1.479 33.666 32.500 -0.522 0.000 1.117 177 K HN 1.201 nan 8.250 nan 0.000 0.477 178 V N -1.547 118.296 119.914 -0.117 0.000 3.141 178 V HA 0.064 4.184 4.120 -0.000 0.000 0.265 178 V C 0.115 176.223 176.094 0.023 0.000 1.126 178 V CA 1.495 63.778 62.300 -0.028 0.000 1.141 178 V CB -0.364 31.448 31.823 -0.019 0.000 0.743 178 V HN 0.638 nan 8.190 nan 0.000 0.492 179 D N -0.428 120.000 120.400 0.047 0.000 2.440 179 D HA 0.234 4.874 4.640 -0.000 0.000 0.216 179 D C -0.140 176.319 176.300 0.265 0.000 1.150 179 D CA -0.107 53.958 54.000 0.108 0.000 0.832 179 D CB 0.314 41.169 40.800 0.092 0.000 0.992 179 D HN 0.406 nan 8.370 nan 0.000 0.502 180 F N 1.845 121.790 119.950 -0.008 0.000 2.410 180 F HA 0.235 4.762 4.527 -0.000 0.000 0.348 180 F C 1.108 176.884 175.800 -0.040 0.000 1.106 180 F CA -1.505 56.480 58.000 -0.025 0.000 1.163 180 F CB 0.497 39.488 39.000 -0.014 0.000 1.129 180 F HN -0.252 nan 8.300 nan 0.000 0.516 181 D N 1.129 121.577 120.400 0.080 0.000 2.363 181 D HA 0.327 4.967 4.640 -0.000 0.000 0.240 181 D C 1.052 177.364 176.300 0.019 0.000 1.236 181 D CA 0.210 54.220 54.000 0.017 0.000 0.927 181 D CB 0.760 41.532 40.800 -0.047 0.000 1.150 181 D HN 0.545 nan 8.370 nan 0.000 0.458 182 A N 0.702 123.528 122.820 0.009 0.000 1.883 182 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 182 A C 1.623 179.210 177.584 0.004 0.000 1.186 182 A CA 1.585 53.630 52.037 0.012 0.000 0.624 182 A CB -0.395 18.610 19.000 0.009 0.000 0.822 182 A HN 0.581 nan 8.150 nan 0.000 0.444 183 D N -0.994 119.393 120.400 -0.022 0.000 2.162 183 D HA -0.091 4.549 4.640 -0.000 0.000 0.203 183 D C 1.932 178.201 176.300 -0.053 0.000 0.967 183 D CA 1.292 55.275 54.000 -0.028 0.000 0.840 183 D CB -0.127 40.649 40.800 -0.040 0.000 0.972 183 D HN 0.584 nan 8.370 nan 0.000 0.482 184 K N 0.811 121.125 120.400 -0.142 0.000 2.116 184 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 184 K C 2.315 178.887 176.600 -0.046 0.000 1.052 184 K CA 0.261 56.351 56.287 -0.329 0.000 0.952 184 K CB 0.064 32.266 32.500 -0.497 0.000 0.729 184 K HN 0.045 nan 8.250 nan 0.000 0.446 185 L N 1.038 122.299 121.223 0.064 0.000 1.970 185 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 185 L C 2.548 179.480 176.870 0.103 0.000 1.071 185 L CA 1.402 56.323 54.840 0.134 0.000 0.751 185 L CB -0.613 41.513 42.059 0.112 0.000 0.889 185 L HN 0.138 nan 8.230 nan 0.000 0.432 186 K N 0.702 121.139 120.400 0.061 0.000 2.071 186 K HA -0.278 4.042 4.320 -0.000 0.000 0.217 186 K C 1.849 178.486 176.600 0.062 0.000 1.054 186 K CA 1.971 58.287 56.287 0.048 0.000 0.937 186 K CB -0.348 32.169 32.500 0.029 0.000 0.719 186 K HN 0.288 nan 8.250 nan 0.000 0.454 187 E N -0.362 119.891 120.200 0.089 0.000 2.065 187 E HA -0.240 4.110 4.350 -0.000 0.000 0.201 187 E C 1.816 178.480 176.600 0.106 0.000 1.016 187 E CA 1.686 58.156 56.400 0.116 0.000 0.818 187 E CB -0.253 29.583 29.700 0.227 0.000 0.749 187 E HN 0.367 nan 8.360 nan 0.000 0.453 188 N N 0.640 119.430 118.700 0.149 0.000 2.104 188 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 188 N C 1.961 177.509 175.510 0.064 0.000 1.024 188 N CA 0.951 54.071 53.050 0.116 0.000 0.853 188 N CB -0.438 38.149 38.487 0.166 0.000 1.008 188 N HN 0.167 nan 8.380 nan 0.000 0.424 189 L N 1.088 122.343 121.223 0.053 0.000 1.989 189 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 189 L C 2.227 179.096 176.870 -0.000 0.000 1.071 189 L CA 1.269 56.120 54.840 0.019 0.000 0.749 189 L CB -0.517 41.552 42.059 0.017 0.000 0.890 189 L HN 0.091 nan 8.230 nan 0.000 0.431 190 E N 0.472 120.676 120.200 0.006 0.000 2.085 190 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 190 E C 2.320 178.909 176.600 -0.018 0.000 0.994 190 E CA 1.500 57.893 56.400 -0.011 0.000 0.801 190 E CB -0.459 29.241 29.700 -0.001 0.000 0.743 190 E HN 0.493 nan 8.360 nan 0.000 0.453 191 A N 1.264 124.084 122.820 -0.001 0.000 1.908 191 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 191 A C 2.239 179.821 177.584 -0.002 0.000 1.181 191 A CA 1.490 53.527 52.037 -0.001 0.000 0.627 191 A CB -0.594 18.411 19.000 0.009 0.000 0.818 191 A HN 0.244 nan 8.150 nan 0.000 0.445 192 L N -0.575 120.644 121.223 -0.007 0.000 2.141 192 L HA 0.000 4.340 4.340 -0.000 0.000 0.209 192 L C 2.190 179.025 176.870 -0.058 0.000 1.094 192 L CA 1.410 56.235 54.840 -0.025 0.000 0.763 192 L CB -0.489 41.541 42.059 -0.049 0.000 0.908 192 L HN 0.402 nan 8.230 nan 0.000 0.437 193 L N -1.498 119.679 121.223 -0.077 0.000 2.109 193 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 193 L C 2.487 179.256 176.870 -0.168 0.000 1.086 193 L CA 1.072 55.825 54.840 -0.144 0.000 0.760 193 L CB -0.627 41.342 42.059 -0.149 0.000 0.910 193 L HN 0.297 nan 8.230 nan 0.000 0.437 194 V N -2.574 117.280 119.914 -0.100 0.000 2.358 194 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 194 V C 2.664 178.728 176.094 -0.050 0.000 1.047 194 V CA 1.406 63.657 62.300 -0.082 0.000 1.035 194 V CB -1.363 30.430 31.823 -0.051 0.000 0.658 194 V HN 0.287 nan 8.190 nan 0.000 0.452 195 A N 1.417 124.227 122.820 -0.016 0.000 1.884 195 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 195 A C 2.272 179.885 177.584 0.049 0.000 1.197 195 A CA 2.673 54.727 52.037 0.030 0.000 0.637 195 A CB -0.916 18.127 19.000 0.072 0.000 0.827 195 A HN 0.633 nan 8.150 nan 0.000 0.450 196 L N -1.169 120.073 121.223 0.031 0.000 2.131 196 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 196 L C 2.603 179.508 176.870 0.058 0.000 1.092 196 L CA 1.820 56.706 54.840 0.077 0.000 0.759 196 L CB -0.440 41.681 42.059 0.103 0.000 0.903 196 L HN 0.454 nan 8.230 nan 0.000 0.435 197 K N 0.140 120.485 120.400 -0.092 0.000 2.062 197 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 197 K C 2.191 178.806 176.600 0.025 0.000 1.051 197 K CA 0.711 56.914 56.287 -0.140 0.000 0.941 197 K CB 0.215 32.592 32.500 -0.205 0.000 0.719 197 K HN 0.056 nan 8.250 nan 0.000 0.440 198 K N 0.662 121.074 120.400 0.020 0.000 1.988 198 K HA -0.157 4.163 4.320 -0.000 0.000 0.221 198 K C 1.146 177.785 176.600 0.065 0.000 1.053 198 K CA 1.535 57.844 56.287 0.038 0.000 0.959 198 K CB -0.680 31.838 32.500 0.030 0.000 0.728 198 K HN 0.180 nan 8.250 nan 0.000 0.447 199 A N 3.763 126.630 122.820 0.080 0.000 3.048 199 A HA 0.032 4.352 4.320 -0.000 0.000 0.264 199 A C 0.087 177.746 177.584 0.125 0.000 1.796 199 A CA -0.271 51.819 52.037 0.087 0.000 1.445 199 A CB -1.019 18.034 19.000 0.087 0.000 1.074 199 A HN 0.306 nan 8.150 nan 0.000 0.621 200 K N 0.578 121.056 120.400 0.131 0.000 2.414 200 K HA 0.259 4.579 4.320 -0.000 0.000 0.272 200 K C -2.775 173.868 176.600 0.070 0.000 0.993 200 K CA -1.305 55.082 56.287 0.165 0.000 0.964 200 K CB -0.103 32.490 32.500 0.155 0.000 0.925 200 K HN 0.135 nan 8.250 nan 0.000 0.487 201 P HA -0.046 nan 4.420 nan 0.000 0.262 201 P C 0.136 177.417 177.300 -0.031 0.000 1.199 201 P CA 0.061 63.136 63.100 -0.042 0.000 0.763 201 P CB 0.737 32.360 31.700 -0.129 0.000 0.790 202 T N -0.462 114.086 114.554 -0.011 0.000 3.040 202 T HA 0.023 4.373 4.350 -0.000 0.000 0.250 202 T C 0.698 175.392 174.700 -0.011 0.000 1.058 202 T CA 0.261 62.358 62.100 -0.005 0.000 0.988 202 T CB -0.233 68.639 68.868 0.007 0.000 0.993 202 T HN 0.537 nan 8.240 nan 0.000 0.519 203 Q N -0.280 119.509 119.800 -0.018 0.000 1.950 203 Q HA 0.628 4.968 4.340 -0.000 0.000 0.207 203 Q C 0.837 176.820 176.000 -0.028 0.000 0.813 203 Q CA -0.083 55.709 55.803 -0.018 0.000 0.989 203 Q CB 0.365 29.096 28.738 -0.011 0.000 1.241 203 Q HN 0.355 nan 8.270 nan 0.000 0.418 204 A N 1.163 123.956 122.820 -0.046 0.000 2.469 204 A HA 0.288 4.608 4.320 -0.000 0.000 0.245 204 A C 0.114 177.647 177.584 -0.085 0.000 1.221 204 A CA -0.173 51.827 52.037 -0.062 0.000 0.946 204 A CB 0.327 19.285 19.000 -0.069 0.000 1.049 204 A HN 0.132 nan 8.150 nan 0.000 0.529 205 K N -1.157 119.199 120.400 -0.073 0.000 3.200 205 K HA -0.158 4.162 4.320 -0.000 0.000 0.272 205 K C 0.649 177.186 176.600 -0.105 0.000 1.150 205 K CA 0.843 57.089 56.287 -0.068 0.000 0.801 205 K CB -2.821 29.651 32.500 -0.047 0.000 1.269 205 K HN 1.787 nan 8.250 nan 0.000 0.500 206 G N -0.665 108.042 108.800 -0.154 0.000 2.246 206 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.273 206 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.273 206 G C 0.205 174.798 174.900 -0.510 0.000 1.055 206 G CA 0.179 45.138 45.100 -0.234 0.000 0.851 206 G HN 0.934 nan 8.290 nan 0.000 0.500 207 V N -2.642 116.921 119.914 -0.584 0.000 2.509 207 V HA 0.876 4.996 4.120 -0.000 0.000 0.284 207 V C 0.340 175.872 176.094 -0.937 0.000 1.047 207 V CA -1.159 60.822 62.300 -0.532 0.000 0.952 207 V CB 0.793 32.453 31.823 -0.272 0.000 0.988 207 V HN 0.311 nan 8.190 nan 0.000 0.469 208 Y N 2.393 122.686 120.300 -0.011 0.000 3.265 208 Y HA 0.590 5.140 4.550 0.000 0.000 0.285 208 Y C 0.808 176.694 175.900 -0.024 0.000 1.889 208 Y CA -1.380 56.709 58.100 -0.019 0.000 1.021 208 Y CB 0.929 39.379 38.460 -0.018 0.000 1.513 208 Y HN 0.794 nan 8.280 nan 0.000 0.543 209 I N 0.737 121.411 120.570 0.174 0.000 3.115 209 I HA -0.108 4.062 4.170 -0.000 0.000 0.315 209 I C -0.543 175.597 176.117 0.038 0.000 1.211 209 I CA 0.680 62.020 61.300 0.067 0.000 1.453 209 I CB 0.405 38.431 38.000 0.044 0.000 1.307 209 I HN 0.723 nan 8.210 nan 0.000 0.568 210 K N 3.442 123.846 120.400 0.007 0.000 2.850 210 K HA 0.230 4.550 4.320 -0.000 0.000 0.262 210 K C -0.280 176.311 176.600 -0.016 0.000 2.026 210 K CA -0.718 55.566 56.287 -0.005 0.000 1.108 210 K CB 0.034 32.526 32.500 -0.014 0.000 2.419 210 K HN 0.559 nan 8.250 nan 0.000 0.398 211 K N 2.985 123.370 120.400 -0.026 0.000 2.349 211 K HA 0.197 4.517 4.320 -0.000 0.000 0.288 211 K C -1.058 175.516 176.600 -0.042 0.000 1.058 211 K CA -0.098 56.168 56.287 -0.036 0.000 0.953 211 K CB 0.682 33.157 32.500 -0.041 0.000 0.997 211 K HN 0.033 nan 8.250 nan 0.000 0.477 212 V N 3.815 123.705 119.914 -0.040 0.000 2.370 212 V HA 0.210 4.330 4.120 -0.000 0.000 0.279 212 V C -0.319 175.745 176.094 -0.051 0.000 1.029 212 V CA -0.623 61.651 62.300 -0.043 0.000 0.870 212 V CB 1.405 33.212 31.823 -0.028 0.000 0.984 212 V HN 0.765 nan 8.190 nan 0.000 0.451 213 S N 4.787 120.447 115.700 -0.067 0.000 2.537 213 S HA 0.799 5.269 4.470 -0.000 0.000 0.301 213 S C -0.627 173.943 174.600 -0.051 0.000 1.092 213 S CA -0.429 57.732 58.200 -0.066 0.000 1.048 213 S CB 1.893 65.036 63.200 -0.096 0.000 1.053 213 S HN 0.589 nan 8.310 nan 0.000 0.501 214 I N 2.322 122.873 120.570 -0.032 0.000 2.647 214 I HA 0.649 4.819 4.170 -0.000 0.000 0.295 214 I C -0.792 175.317 176.117 -0.012 0.000 1.078 214 I CA 0.165 61.454 61.300 -0.019 0.000 1.048 214 I CB 1.994 39.988 38.000 -0.010 0.000 1.239 214 I HN 0.768 nan 8.210 nan 0.000 0.421 215 S N 3.324 119.020 115.700 -0.006 0.000 2.579 215 S HA 0.671 5.141 4.470 -0.000 0.000 0.272 215 S C -0.509 174.091 174.600 0.001 0.000 1.141 215 S CA -0.628 57.573 58.200 0.002 0.000 0.843 215 S CB 1.655 64.864 63.200 0.015 0.000 1.122 215 S HN 0.687 nan 8.310 nan 0.000 0.468 216 T N -0.468 114.086 114.554 -0.001 0.000 2.867 216 T HA 0.570 4.920 4.350 -0.000 0.000 0.286 216 T C 0.556 175.260 174.700 0.008 0.000 1.022 216 T CA 0.202 62.297 62.100 -0.008 0.000 0.933 216 T CB 1.332 70.185 68.868 -0.025 0.000 1.280 216 T HN 0.846 nan 8.240 nan 0.000 0.566 217 T N 1.051 115.608 114.554 0.004 0.000 3.170 217 T HA 0.482 4.832 4.350 -0.000 0.000 0.288 217 T C -0.423 174.296 174.700 0.032 0.000 0.992 217 T CA -0.372 61.765 62.100 0.062 0.000 0.909 217 T CB -0.509 68.439 68.868 0.133 0.000 1.133 217 T HN 0.559 nan 8.240 nan 0.000 0.530 218 M N 0.158 119.703 119.600 -0.091 0.000 2.482 218 M HA 0.444 4.924 4.480 -0.000 0.000 0.196 218 M C -0.618 175.589 176.300 -0.155 0.000 0.921 218 M CA 0.022 55.227 55.300 -0.158 0.000 0.774 218 M CB 0.227 32.606 32.600 -0.369 0.000 2.510 218 M HN 0.234 nan 8.290 nan 0.000 0.414 219 G N 2.932 111.678 108.800 -0.090 0.000 2.341 219 G HA2 0.623 4.583 3.960 -0.000 0.000 0.059 219 G HA3 0.623 4.583 3.960 -0.000 0.000 0.059 219 G C -1.644 173.231 174.900 -0.041 0.000 0.897 219 G CA 0.288 45.343 45.100 -0.074 0.000 1.142 219 G HN 1.566 nan 8.290 nan 0.000 0.433 220 A N -1.488 121.314 122.820 -0.030 0.000 2.581 220 A HA 0.984 5.304 4.320 -0.000 0.000 0.290 220 A C -0.039 177.538 177.584 -0.012 0.000 1.119 220 A CA 0.669 52.697 52.037 -0.016 0.000 0.670 220 A CB 1.061 20.054 19.000 -0.011 0.000 1.280 220 A HN 2.263 nan 8.150 nan 0.000 0.425 221 G N -1.553 107.244 108.800 -0.005 0.000 3.140 221 G HA2 0.880 4.840 3.960 -0.000 0.000 0.271 221 G HA3 0.880 4.840 3.960 -0.000 0.000 0.271 221 G C -0.601 174.299 174.900 -0.001 0.000 1.370 221 G CA -0.004 45.094 45.100 -0.003 0.000 1.014 221 G HN 2.139 nan 8.290 nan 0.000 0.541 222 V N -3.932 115.982 119.914 -0.000 0.000 3.181 222 V HA 0.948 5.068 4.120 -0.000 0.000 0.308 222 V C -0.210 175.876 176.094 -0.014 0.000 1.214 222 V CA -0.753 61.547 62.300 -0.001 0.000 1.053 222 V CB 1.254 33.090 31.823 0.021 0.000 1.069 222 V HN 1.740 nan 8.190 nan 0.000 0.441 223 A N 1.025 123.825 122.820 -0.033 0.000 2.320 223 A HA 0.917 5.237 4.320 -0.000 0.000 0.334 223 A C -0.313 177.242 177.584 -0.047 0.000 1.147 223 A CA -0.707 51.301 52.037 -0.049 0.000 0.820 223 A CB 1.543 20.497 19.000 -0.076 0.000 1.218 223 A HN 1.601 nan 8.150 nan 0.000 0.482 224 V N 1.022 120.912 119.914 -0.039 0.000 2.743 224 V HA 0.206 4.326 4.120 -0.000 0.000 0.301 224 V C 1.010 177.075 176.094 -0.048 0.000 1.057 224 V CA -0.057 62.226 62.300 -0.029 0.000 1.006 224 V CB 1.412 33.227 31.823 -0.014 0.000 1.024 224 V HN 1.037 nan 8.190 nan 0.000 0.473 225 D N 1.244 121.621 120.400 -0.039 0.000 2.162 225 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 225 D C 0.605 176.895 176.300 -0.016 0.000 0.964 225 D CA 1.176 55.154 54.000 -0.037 0.000 0.847 225 D CB 0.524 41.312 40.800 -0.021 0.000 0.988 225 D HN 0.869 nan 8.370 nan 0.000 0.480 226 Q N -3.153 116.645 119.800 -0.004 0.000 2.756 226 Q HA 0.630 4.970 4.340 -0.000 0.000 0.295 226 Q C -1.037 174.965 176.000 0.003 0.000 0.903 226 Q CA -0.578 55.224 55.803 -0.001 0.000 0.768 226 Q CB 1.331 30.072 28.738 0.004 0.000 1.472 226 Q HN -0.129 nan 8.270 nan 0.000 0.416 227 A N -0.134 122.688 122.820 0.002 0.000 2.414 227 A HA 0.400 4.720 4.320 -0.000 0.000 0.165 227 A C 1.236 178.822 177.584 0.003 0.000 1.718 227 A CA 0.649 52.688 52.037 0.005 0.000 1.268 227 A CB 0.172 19.173 19.000 0.001 0.000 1.547 227 A HN 0.856 nan 8.150 nan 0.000 0.462 228 G N -0.246 108.553 108.800 -0.001 0.000 2.920 228 G HA2 0.319 4.279 3.960 -0.000 0.000 0.208 228 G HA3 0.319 4.279 3.960 -0.000 0.000 0.208 228 G C 0.943 175.841 174.900 -0.002 0.000 1.159 228 G CA 1.039 46.136 45.100 -0.005 0.000 0.784 228 G HN 0.374 nan 8.290 nan 0.000 0.535 229 L N 0.435 121.659 121.223 0.003 0.000 3.217 229 L HA 0.242 4.582 4.340 -0.000 0.000 0.288 229 L C 0.302 177.177 176.870 0.008 0.000 1.202 229 L CA -0.024 54.819 54.840 0.005 0.000 1.027 229 L CB 0.824 42.888 42.059 0.008 0.000 1.427 229 L HN 0.174 nan 8.230 nan 0.000 0.600 230 S N 0.309 116.015 115.700 0.009 0.000 2.478 230 S HA 0.772 5.242 4.470 -0.000 0.000 0.312 230 S C -0.018 174.589 174.600 0.011 0.000 1.094 230 S CA -0.656 57.551 58.200 0.012 0.000 1.081 230 S CB 2.222 65.432 63.200 0.017 0.000 1.007 230 S HN 0.104 nan 8.310 nan 0.000 0.475 231 A N 3.251 126.077 122.820 0.010 0.000 2.483 231 A HA 0.672 4.992 4.320 -0.000 0.000 0.238 231 A C 0.867 178.457 177.584 0.011 0.000 1.070 231 A CA 0.075 52.117 52.037 0.009 0.000 0.770 231 A CB -0.869 18.135 19.000 0.007 0.000 1.008 231 A HN 1.857 nan 8.150 nan 0.000 0.497 232 S N -0.749 114.958 115.700 0.011 0.000 3.756 232 S HA -0.154 4.316 4.470 -0.000 0.000 0.640 232 S C 0.850 175.460 174.600 0.017 0.000 2.059 232 S CA 0.198 58.406 58.200 0.012 0.000 2.224 232 S CB -1.026 62.180 63.200 0.010 0.000 0.327 232 S HN 1.590 nan 8.310 nan 0.000 1.789 233 V N 0.456 120.382 119.914 0.019 0.000 3.229 233 V HA 0.215 4.335 4.120 -0.000 0.000 0.239 233 V C 0.474 176.581 176.094 0.021 0.000 1.390 233 V CA 0.892 63.206 62.300 0.023 0.000 1.231 233 V CB 0.369 32.210 31.823 0.030 0.000 1.025 233 V HN 0.684 nan 8.190 nan 0.000 0.461 234 N N 0.000 118.712 118.700 0.020 0.000 1.763 234 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 234 N CA 0.000 53.060 53.050 0.017 0.000 0.885 234 N CB 0.000 38.499 38.487 0.019 0.000 1.341 234 N HN 0.000 nan 8.380 nan 0.000 0.667