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 2vyn_1_B DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLDADYM AYMLKYDSTH DATA SEQUENCE GRFDGTVEVK DGHLIVNGKK IRVTAERDPA NLKWDEVGVD VVAEATGLFL DATA SEQUENCE TDETARKHIT AGAKKVVMTG PSKDNTPMFV KGANFDKYAG QDIVSNASXT DATA SEQUENCE TNCLAPLAKV INDNFGIIEG LMTTVHATTA TQKTVDGPSH KDWRGGRGAS DATA SEQUENCE QNIIPSSTGA AKAVGKVLPE LNGKLTGMAF RVPTPNVSVV DLTVRLEKAA DATA SEQUENCE TYEQIKAAVK AAAEGEMKGV LGYTEDDVVS TDFNGEVXTS VFDAKAGIAL DATA SEQUENCE NDNFVKLVSW YDNETGYSNK VLDLIAHISK 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.679 174.700 -0.034 0.000 1.109 0 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 0 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 1 I N 5.118 125.662 120.570 -0.044 0.000 2.396 1 I HA 0.343 4.514 4.170 0.002 0.000 0.289 1 I C 0.587 176.672 176.117 -0.054 0.000 1.056 1 I CA -0.621 60.647 61.300 -0.054 0.000 1.365 1 I CB 0.717 38.676 38.000 -0.068 0.000 1.407 1 I HN 0.314 nan 8.210 nan 0.000 0.509 2 K N 6.763 127.132 120.400 -0.051 0.000 2.258 2 K HA 0.435 4.756 4.320 0.002 0.000 0.284 2 K C -0.437 176.116 176.600 -0.077 0.000 1.051 2 K CA -0.426 55.833 56.287 -0.046 0.000 0.923 2 K CB 1.868 34.354 32.500 -0.024 0.000 1.046 2 K HN 0.482 nan 8.250 nan 0.000 0.474 3 V N -0.163 119.703 119.914 -0.080 0.000 2.680 3 V HA 0.854 4.975 4.120 0.002 0.000 0.309 3 V C -0.168 175.842 176.094 -0.139 0.000 1.052 3 V CA -0.563 61.655 62.300 -0.136 0.000 0.908 3 V CB 1.928 33.674 31.823 -0.129 0.000 1.001 3 V HN 0.751 nan 8.190 nan 0.000 0.431 4 G N 4.875 113.473 108.800 -0.336 0.000 2.388 4 G HA2 0.690 4.651 3.960 0.002 0.000 0.330 4 G HA3 0.690 4.651 3.960 0.002 0.000 0.330 4 G C -0.953 173.761 174.900 -0.309 0.000 1.142 4 G CA -0.822 44.045 45.100 -0.389 0.000 0.908 4 G HN 0.876 nan 8.290 nan 0.000 0.473 5 I N 1.531 122.107 120.570 0.009 0.000 2.354 5 I HA 0.208 4.379 4.170 0.002 0.000 0.292 5 I C -0.434 175.830 176.117 0.245 0.000 0.989 5 I CA -0.832 60.533 61.300 0.109 0.000 1.188 5 I CB 1.985 40.133 38.000 0.246 0.000 1.342 5 I HN 0.306 nan 8.210 nan 0.000 0.457 6 N N 4.691 123.528 118.700 0.229 0.000 2.469 6 N HA 0.593 5.334 4.740 0.002 0.000 0.253 6 N C -0.393 175.303 175.510 0.309 0.000 0.970 6 N CA 0.017 53.292 53.050 0.375 0.000 0.940 6 N CB 1.326 40.137 38.487 0.540 0.000 1.128 6 N HN 0.837 nan 8.380 nan 0.000 0.503 7 G N 2.976 111.954 108.800 0.295 0.000 3.035 7 G HA2 -0.184 3.777 3.960 0.002 0.000 0.674 7 G HA3 -0.184 3.777 3.960 0.002 0.000 0.674 7 G C -0.779 174.288 174.900 0.278 0.000 1.159 7 G CA -0.790 44.455 45.100 0.242 0.000 1.098 7 G HN 0.476 nan 8.290 nan 0.000 0.473 8 F N 3.652 123.639 119.950 0.062 0.000 2.894 8 F HA 0.526 5.054 4.527 0.002 0.000 0.310 8 F C 1.194 176.994 175.800 -0.000 0.000 1.204 8 F CA -0.171 57.840 58.000 0.018 0.000 1.290 8 F CB -0.106 38.875 39.000 -0.031 0.000 1.317 8 F HN 0.598 nan 8.300 nan 0.000 0.545 9 G N 0.974 109.776 108.800 0.003 0.000 2.714 9 G HA2 0.126 4.087 3.960 0.002 0.000 0.197 9 G HA3 0.126 4.087 3.960 0.002 0.000 0.197 9 G C 1.145 175.981 174.900 -0.107 0.000 1.449 9 G CA -0.306 44.765 45.100 -0.047 0.000 1.065 9 G HN 0.116 nan 8.290 nan 0.000 0.575 10 R N -0.743 119.733 120.500 -0.040 0.000 2.073 10 R HA -0.016 4.325 4.340 0.002 0.000 0.234 10 R C 2.467 178.769 176.300 0.004 0.000 1.134 10 R CA 0.756 56.846 56.100 -0.017 0.000 0.952 10 R CB -0.956 29.360 30.300 0.027 0.000 0.850 10 R HN 0.387 nan 8.270 nan 0.000 0.433 11 I N -0.058 120.537 120.570 0.041 0.000 2.233 11 I HA -0.084 4.087 4.170 0.002 0.000 0.243 11 I C 2.401 178.567 176.117 0.082 0.000 1.093 11 I CA 1.475 62.832 61.300 0.095 0.000 1.380 11 I CB -1.832 36.255 38.000 0.145 0.000 1.067 11 I HN 0.202 nan 8.210 nan 0.000 0.413 12 G N 0.984 109.824 108.800 0.068 0.000 2.469 12 G HA2 -0.250 3.711 3.960 0.002 0.000 0.220 12 G HA3 -0.250 3.711 3.960 0.002 0.000 0.220 12 G C 1.889 176.799 174.900 0.017 0.000 1.136 12 G CA 0.456 45.629 45.100 0.121 0.000 0.759 12 G HN 0.341 nan 8.290 nan 0.000 0.562 13 R N -0.524 119.793 120.500 -0.304 0.000 2.127 13 R HA 0.129 4.470 4.340 0.002 0.000 0.217 13 R C 2.315 178.570 176.300 -0.075 0.000 1.074 13 R CA 0.439 56.232 56.100 -0.510 0.000 0.991 13 R CB -0.127 29.722 30.300 -0.751 0.000 0.895 13 R HN 0.291 nan 8.270 nan 0.000 0.450 14 I N 0.329 120.888 120.570 -0.018 0.000 2.584 14 I HA -0.120 4.051 4.170 0.002 0.000 0.255 14 I C 2.342 178.498 176.117 0.065 0.000 1.145 14 I CA 0.827 62.136 61.300 0.015 0.000 1.462 14 I CB -0.831 37.155 38.000 -0.023 0.000 1.102 14 I HN -0.115 nan 8.210 nan 0.000 0.433 15 V N 1.135 121.108 119.914 0.099 0.000 2.255 15 V HA -0.322 3.799 4.120 0.002 0.000 0.247 15 V C 2.446 178.623 176.094 0.138 0.000 1.051 15 V CA 2.019 64.383 62.300 0.107 0.000 1.018 15 V CB -0.801 31.095 31.823 0.121 0.000 0.641 15 V HN 0.290 nan 8.190 nan 0.000 0.445 16 F N 1.066 121.073 119.950 0.094 0.000 2.091 16 F HA -0.260 4.268 4.527 0.001 0.000 0.299 16 F C 2.573 178.452 175.800 0.133 0.000 1.103 16 F CA 2.069 60.155 58.000 0.143 0.000 1.228 16 F CB -0.233 38.933 39.000 0.278 0.000 0.984 16 F HN -0.027 nan 8.300 nan 0.000 0.477 17 R N -0.110 120.577 120.500 0.312 0.000 2.075 17 R HA -0.075 4.266 4.340 0.002 0.000 0.232 17 R C 2.462 178.805 176.300 0.071 0.000 1.126 17 R CA 1.164 57.424 56.100 0.267 0.000 0.963 17 R CB -0.770 29.697 30.300 0.279 0.000 0.858 17 R HN 0.383 nan 8.270 nan 0.000 0.435 18 A N 0.777 123.614 122.820 0.027 0.000 2.019 18 A HA -0.079 4.242 4.320 0.002 0.000 0.219 18 A C 2.223 179.781 177.584 -0.043 0.000 1.164 18 A CA 1.615 53.645 52.037 -0.012 0.000 0.644 18 A CB -0.473 18.523 19.000 -0.006 0.000 0.805 18 A HN 0.402 nan 8.150 nan 0.000 0.449 19 A N -1.207 121.563 122.820 -0.084 0.000 2.016 19 A HA -0.054 4.267 4.320 0.002 0.000 0.217 19 A C 1.952 179.449 177.584 -0.144 0.000 1.162 19 A CA 1.180 53.142 52.037 -0.125 0.000 0.662 19 A CB -0.286 18.610 19.000 -0.172 0.000 0.812 19 A HN 0.444 nan 8.150 nan 0.000 0.450 20 Q N 0.509 120.215 119.800 -0.156 0.000 2.291 20 Q HA -0.110 4.231 4.340 0.002 0.000 0.206 20 Q C 1.270 177.233 176.000 -0.062 0.000 0.976 20 Q CA 1.344 57.084 55.803 -0.106 0.000 0.875 20 Q CB -0.289 28.440 28.738 -0.017 0.000 0.927 20 Q HN 0.729 nan 8.270 nan 0.000 0.450 21 K N 0.263 120.630 120.400 -0.056 0.000 2.393 21 K HA 0.130 4.451 4.320 0.002 0.000 0.193 21 K C 0.500 177.076 176.600 -0.039 0.000 1.026 21 K CA -0.003 56.258 56.287 -0.044 0.000 1.064 21 K CB 0.541 33.017 32.500 -0.039 0.000 0.833 21 K HN 0.053 nan 8.250 nan 0.000 0.521 22 R N 0.770 121.242 120.500 -0.046 0.000 2.457 22 R HA 0.110 4.451 4.340 0.002 0.000 0.284 22 R C 1.146 177.422 176.300 -0.039 0.000 1.024 22 R CA -0.083 55.993 56.100 -0.040 0.000 1.025 22 R CB 1.252 31.526 30.300 -0.043 0.000 1.063 22 R HN 0.037 nan 8.270 nan 0.000 0.493 23 S N -0.351 115.331 115.700 -0.031 0.000 2.492 23 S HA -0.083 4.388 4.470 0.002 0.000 0.218 23 S C 1.025 175.607 174.600 -0.029 0.000 1.016 23 S CA 0.417 58.600 58.200 -0.027 0.000 0.916 23 S CB 0.103 63.290 63.200 -0.021 0.000 0.791 23 S HN 0.746 nan 8.310 nan 0.000 0.513 24 D N 1.132 121.513 120.400 -0.031 0.000 2.348 24 D HA 0.127 4.768 4.640 0.002 0.000 0.211 24 D C 0.451 176.726 176.300 -0.041 0.000 0.998 24 D CA 0.140 54.120 54.000 -0.032 0.000 0.873 24 D CB -0.026 40.757 40.800 -0.029 0.000 0.925 24 D HN 0.359 nan 8.370 nan 0.000 0.524 25 I N 0.704 121.246 120.570 -0.047 0.000 2.582 25 I HA 0.355 4.526 4.170 0.002 0.000 0.292 25 I C -0.552 175.527 176.117 -0.064 0.000 1.066 25 I CA -0.601 60.665 61.300 -0.057 0.000 1.053 25 I CB 2.157 40.119 38.000 -0.063 0.000 1.241 25 I HN -0.155 nan 8.210 nan 0.000 0.421 26 E N 5.380 125.545 120.200 -0.060 0.000 2.234 26 E HA 0.465 4.816 4.350 0.002 0.000 0.266 26 E C -0.933 175.636 176.600 -0.051 0.000 0.877 26 E CA -0.831 55.534 56.400 -0.059 0.000 0.758 26 E CB 2.921 32.600 29.700 -0.034 0.000 1.170 26 E HN 0.293 nan 8.360 nan 0.000 0.415 27 I N 3.917 124.450 120.570 -0.063 0.000 2.396 27 I HA -0.006 4.165 4.170 0.002 0.000 0.289 27 I C 1.256 177.412 176.117 0.066 0.000 1.056 27 I CA 0.171 61.479 61.300 0.014 0.000 1.365 27 I CB 0.626 38.668 38.000 0.070 0.000 1.407 27 I HN 0.484 nan 8.210 nan 0.000 0.509 28 V N 3.139 123.093 119.914 0.066 0.000 3.635 28 V HA 0.662 4.783 4.120 0.002 0.000 0.266 28 V C 0.580 176.731 176.094 0.096 0.000 1.316 28 V CA 0.258 62.599 62.300 0.068 0.000 1.060 28 V CB 0.433 32.283 31.823 0.045 0.000 0.820 28 V HN 0.723 nan 8.190 nan 0.000 0.447 29 A N 0.314 123.224 122.820 0.149 0.000 2.547 29 A HA 0.859 5.180 4.320 0.002 0.000 0.297 29 A C -1.259 176.464 177.584 0.232 0.000 1.056 29 A CA -0.490 51.674 52.037 0.212 0.000 0.688 29 A CB 1.622 20.863 19.000 0.401 0.000 1.282 29 A HN 0.311 nan 8.150 nan 0.000 0.400 30 I N 1.500 122.137 120.570 0.113 0.000 2.545 30 I HA 0.429 4.600 4.170 0.002 0.000 0.292 30 I C -0.443 175.715 176.117 0.067 0.000 1.040 30 I CA -0.693 60.627 61.300 0.033 0.000 1.068 30 I CB 2.490 40.258 38.000 -0.387 0.000 1.251 30 I HN 0.701 nan 8.210 nan 0.000 0.424 31 N N 3.943 122.749 118.700 0.176 0.000 2.314 31 N HA 0.454 5.195 4.740 0.002 0.000 0.294 31 N C -1.409 174.194 175.510 0.155 0.000 1.029 31 N CA -0.288 52.842 53.050 0.132 0.000 0.845 31 N CB 1.996 40.581 38.487 0.163 0.000 1.321 31 N HN 0.691 nan 8.380 nan 0.000 0.481 32 D N 1.838 122.304 120.400 0.110 0.000 3.561 32 D HA 0.344 4.985 4.640 0.002 0.000 0.302 32 D C -0.786 175.581 176.300 0.111 0.000 1.417 32 D CA -0.219 53.864 54.000 0.139 0.000 0.994 32 D CB 0.676 41.566 40.800 0.151 0.000 1.358 32 D HN 0.429 nan 8.370 nan 0.000 0.626 33 L N 1.657 122.946 121.223 0.111 0.000 3.168 33 L HA 0.427 4.768 4.340 0.002 0.000 0.277 33 L C -0.631 176.307 176.870 0.114 0.000 1.308 33 L CA -0.057 54.844 54.840 0.100 0.000 0.976 33 L CB 0.267 42.386 42.059 0.101 0.000 1.383 33 L HN 0.072 nan 8.230 nan 0.000 0.572 34 L N -1.966 119.324 121.223 0.112 0.000 2.350 34 L HA 0.568 4.909 4.340 0.002 0.000 0.260 34 L C -0.664 176.278 176.870 0.119 0.000 1.015 34 L CA -1.099 53.840 54.840 0.165 0.000 0.821 34 L CB 1.823 43.988 42.059 0.175 0.000 1.370 34 L HN -0.090 nan 8.230 nan 0.000 0.416 35 D N 0.490 120.979 120.400 0.148 0.000 2.362 35 D HA 0.200 4.841 4.640 0.002 0.000 0.242 35 D C 0.834 177.186 176.300 0.086 0.000 1.132 35 D CA 0.113 54.166 54.000 0.088 0.000 0.907 35 D CB 1.633 42.479 40.800 0.076 0.000 1.195 35 D HN 0.680 nan 8.370 nan 0.000 0.429 36 A N 2.103 124.937 122.820 0.024 0.000 1.940 36 A HA -0.243 4.078 4.320 0.002 0.000 0.219 36 A C 1.647 179.259 177.584 0.047 0.000 1.176 36 A CA 2.068 54.107 52.037 0.002 0.000 0.631 36 A CB -0.444 18.534 19.000 -0.037 0.000 0.814 36 A HN 0.703 nan 8.150 nan 0.000 0.446 37 D N -1.749 118.698 120.400 0.078 0.000 2.117 37 D HA -0.225 4.416 4.640 0.002 0.000 0.198 37 D C 1.790 178.227 176.300 0.229 0.000 0.982 37 D CA 1.529 55.598 54.000 0.116 0.000 0.828 37 D CB -0.799 40.050 40.800 0.081 0.000 0.967 37 D HN 0.451 nan 8.370 nan 0.000 0.464 38 Y N 1.337 121.684 120.300 0.078 0.000 2.200 38 Y HA -0.052 4.499 4.550 0.002 0.000 0.290 38 Y C 2.394 178.411 175.900 0.196 0.000 1.137 38 Y CA 1.045 59.227 58.100 0.137 0.000 1.163 38 Y CB -0.438 38.078 38.460 0.094 0.000 0.988 38 Y HN -0.163 nan 8.280 nan 0.000 0.518 39 M N -0.226 119.435 119.600 0.102 0.000 2.106 39 M HA -0.229 4.252 4.480 0.002 0.000 0.259 39 M C 2.443 178.781 176.300 0.062 0.000 1.068 39 M CA 1.777 57.094 55.300 0.028 0.000 1.100 39 M CB -1.724 30.824 32.600 -0.086 0.000 1.351 39 M HN 0.367 nan 8.290 nan 0.000 0.404 40 A N -0.421 122.434 122.820 0.057 0.000 1.883 40 A HA -0.236 4.085 4.320 0.002 0.000 0.217 40 A C 2.135 179.776 177.584 0.094 0.000 1.186 40 A CA 1.755 53.812 52.037 0.034 0.000 0.624 40 A CB -1.292 17.741 19.000 0.055 0.000 0.822 40 A HN 0.556 nan 8.150 nan 0.000 0.444 41 Y N 0.160 120.525 120.300 0.108 0.000 2.165 41 Y HA -0.204 4.346 4.550 0.001 0.000 0.286 41 Y C 2.249 178.249 175.900 0.168 0.000 1.155 41 Y CA 2.187 60.410 58.100 0.206 0.000 1.164 41 Y CB -0.320 38.324 38.460 0.307 0.000 0.978 41 Y HN 0.286 nan 8.280 nan 0.000 0.513 42 M N -1.064 118.505 119.600 -0.052 0.000 2.254 42 M HA -0.101 4.380 4.480 0.002 0.000 0.265 42 M C 2.052 178.226 176.300 -0.209 0.000 1.066 42 M CA 1.229 56.405 55.300 -0.207 0.000 1.123 42 M CB -0.295 32.181 32.600 -0.207 0.000 1.388 42 M HN 0.423 nan 8.290 nan 0.000 0.425 43 L N 0.755 121.893 121.223 -0.142 0.000 2.027 43 L HA -0.125 4.216 4.340 0.002 0.000 0.206 43 L C 2.138 178.894 176.870 -0.190 0.000 1.074 43 L CA 1.966 56.680 54.840 -0.210 0.000 0.745 43 L CB -0.482 41.410 42.059 -0.280 0.000 0.898 43 L HN 0.091 nan 8.230 nan 0.000 0.433 44 K N -1.511 118.759 120.400 -0.218 0.000 2.103 44 K HA -0.132 4.189 4.320 0.002 0.000 0.207 44 K C -0.387 175.950 176.600 -0.439 0.000 1.048 44 K CA 1.287 57.381 56.287 -0.321 0.000 0.930 44 K CB -0.153 32.065 32.500 -0.471 0.000 0.716 44 K HN 0.210 nan 8.250 nan 0.000 0.444 45 Y N -0.226 119.976 120.300 -0.163 0.000 2.391 45 Y HA 0.313 4.864 4.550 0.002 0.000 0.341 45 Y C -0.683 175.126 175.900 -0.150 0.000 0.965 45 Y CA -1.423 56.582 58.100 -0.160 0.000 1.067 45 Y CB 1.778 40.073 38.460 -0.275 0.000 1.199 45 Y HN -0.131 nan 8.280 nan 0.000 0.450 46 D N 0.955 121.413 120.400 0.098 0.000 2.855 46 D HA 0.207 4.848 4.640 0.002 0.000 0.241 46 D C -0.040 176.285 176.300 0.040 0.000 1.277 46 D CA -0.103 53.928 54.000 0.052 0.000 0.918 46 D CB 2.152 43.005 40.800 0.089 0.000 1.462 46 D HN 0.562 nan 8.370 nan 0.000 0.559 47 S N 1.462 117.166 115.700 0.006 0.000 2.399 47 S HA -0.108 4.363 4.470 0.002 0.000 0.231 47 S C 1.692 176.252 174.600 -0.066 0.000 1.022 47 S CA 1.309 59.500 58.200 -0.015 0.000 0.983 47 S CB 0.219 63.410 63.200 -0.016 0.000 0.803 47 S HN 0.568 nan 8.310 nan 0.000 0.480 48 T N 0.172 114.643 114.554 -0.138 0.000 2.983 48 T HA 0.072 4.423 4.350 0.002 0.000 0.250 48 T C 1.067 175.510 174.700 -0.428 0.000 1.037 48 T CA 0.643 62.540 62.100 -0.339 0.000 1.142 48 T CB -0.089 68.469 68.868 -0.515 0.000 0.876 48 T HN 0.439 nan 8.240 nan 0.000 0.455 49 H N 0.249 119.330 119.070 0.018 0.000 2.672 49 H HA 0.462 5.019 4.556 0.002 0.000 0.277 49 H C 1.379 176.722 175.328 0.025 0.000 1.074 49 H CA 0.387 56.448 56.048 0.021 0.000 1.173 49 H CB 0.199 29.980 29.762 0.030 0.000 1.558 49 H HN 0.491 nan 8.280 nan 0.000 0.539 50 G N 2.025 110.883 108.800 0.096 0.000 2.782 50 G HA2 -0.249 3.712 3.960 0.002 0.000 0.228 50 G HA3 -0.249 3.712 3.960 0.002 0.000 0.228 50 G C -0.231 174.728 174.900 0.099 0.000 1.372 50 G CA -0.794 44.357 45.100 0.084 0.000 0.862 50 G HN 0.319 nan 8.290 nan 0.000 0.547 51 R N -0.743 119.807 120.500 0.082 0.000 2.641 51 R HA 0.388 4.729 4.340 0.002 0.000 0.269 51 R C 0.385 176.717 176.300 0.053 0.000 1.074 51 R CA -0.389 55.736 56.100 0.042 0.000 1.133 51 R CB 0.432 30.738 30.300 0.011 0.000 1.029 51 R HN 0.507 nan 8.270 nan 0.000 0.488 52 F N 1.818 121.709 119.950 -0.099 0.000 2.578 52 F HA -0.077 4.451 4.527 0.002 0.000 0.376 52 F C 0.584 176.368 175.800 -0.026 0.000 1.085 52 F CA -0.218 57.758 58.000 -0.041 0.000 1.260 52 F CB 0.369 39.347 39.000 -0.037 0.000 1.095 52 F HN 0.477 nan 8.300 nan 0.000 0.573 53 D N 4.572 124.494 120.400 -0.796 0.000 2.508 53 D HA 0.479 5.120 4.640 0.002 0.000 0.224 53 D C 0.153 176.009 176.300 -0.739 0.000 1.171 53 D CA 0.956 54.603 54.000 -0.589 0.000 1.006 53 D CB -0.383 40.176 40.800 -0.401 0.000 1.073 53 D HN 0.896 nan 8.370 nan 0.000 0.513 54 G N 1.002 109.570 108.800 -0.388 0.000 2.350 54 G HA2 0.143 4.104 3.960 0.002 0.000 0.282 54 G HA3 0.143 4.104 3.960 0.002 0.000 0.282 54 G C -0.955 174.067 174.900 0.203 0.000 1.314 54 G CA -0.719 44.322 45.100 -0.098 0.000 0.915 54 G HN 0.201 nan 8.290 nan 0.000 0.499 55 T N 0.056 114.771 114.554 0.269 0.000 2.794 55 T HA 0.653 5.004 4.350 0.002 0.000 0.280 55 T C -0.354 174.481 174.700 0.224 0.000 0.987 55 T CA 0.042 62.268 62.100 0.209 0.000 0.993 55 T CB 1.524 70.466 68.868 0.123 0.000 0.939 55 T HN 1.775 nan 8.240 nan 0.000 0.449 56 V N 2.352 122.347 119.914 0.135 0.000 2.638 56 V HA 0.802 4.923 4.120 0.002 0.000 0.306 56 V C -1.019 175.100 176.094 0.042 0.000 1.052 56 V CA -0.584 61.744 62.300 0.047 0.000 0.885 56 V CB 1.774 33.548 31.823 -0.082 0.000 0.999 56 V HN 0.985 nan 8.190 nan 0.000 0.424 57 E N 3.808 124.030 120.200 0.037 0.000 2.408 57 E HA 0.735 5.086 4.350 0.002 0.000 0.275 57 E C -2.057 174.562 176.600 0.032 0.000 0.935 57 E CA -0.802 55.623 56.400 0.041 0.000 0.775 57 E CB 2.771 32.499 29.700 0.048 0.000 1.277 57 E HN 0.650 nan 8.360 nan 0.000 0.455 58 V N 2.777 122.712 119.914 0.034 0.000 2.448 58 V HA 0.502 4.623 4.120 0.002 0.000 0.295 58 V C -0.497 175.613 176.094 0.026 0.000 1.025 58 V CA -0.603 61.713 62.300 0.026 0.000 0.859 58 V CB 1.549 33.385 31.823 0.022 0.000 0.988 58 V HN 0.576 nan 8.190 nan 0.000 0.431 59 K N 2.778 123.195 120.400 0.030 0.000 2.513 59 K HA 0.391 4.712 4.320 0.002 0.000 0.251 59 K C -0.823 175.792 176.600 0.024 0.000 0.939 59 K CA -0.567 55.738 56.287 0.029 0.000 0.793 59 K CB 1.455 33.980 32.500 0.041 0.000 1.241 59 K HN 0.696 nan 8.250 nan 0.000 0.431 60 D N 3.062 123.460 120.400 -0.002 0.000 2.701 60 D HA -0.197 4.444 4.640 0.002 0.000 0.235 60 D C 0.559 176.758 176.300 -0.168 0.000 1.155 60 D CA 1.823 55.806 54.000 -0.028 0.000 0.649 60 D CB -1.217 39.607 40.800 0.040 0.000 1.050 60 D HN 1.092 nan 8.370 nan 0.000 0.425 61 G N -0.388 108.294 108.800 -0.197 0.000 2.168 61 G HA2 -0.325 3.636 3.960 0.002 0.000 0.257 61 G HA3 -0.325 3.636 3.960 0.002 0.000 0.257 61 G C 0.163 174.739 174.900 -0.541 0.000 0.997 61 G CA 0.862 45.756 45.100 -0.344 0.000 0.708 61 G HN 0.707 nan 8.290 nan 0.000 0.520 62 H N -1.412 117.650 119.070 -0.013 0.000 2.907 62 H HA 0.590 5.147 4.556 0.002 0.000 0.361 62 H C 0.232 175.544 175.328 -0.026 0.000 1.194 62 H CA -0.874 55.160 56.048 -0.024 0.000 1.152 62 H CB 1.236 30.990 29.762 -0.014 0.000 1.867 62 H HN 0.100 nan 8.280 nan 0.000 0.561 63 L N 1.945 123.228 121.223 0.100 0.000 2.334 63 L HA 0.384 4.725 4.340 0.002 0.000 0.277 63 L C -0.025 176.873 176.870 0.047 0.000 1.075 63 L CA -0.487 54.366 54.840 0.022 0.000 0.804 63 L CB 0.794 42.811 42.059 -0.071 0.000 1.174 63 L HN 0.327 nan 8.230 nan 0.000 0.438 64 I N 3.479 124.074 120.570 0.042 0.000 2.437 64 I HA 0.259 4.430 4.170 0.002 0.000 0.279 64 I C -0.673 175.487 176.117 0.072 0.000 1.028 64 I CA -0.446 60.890 61.300 0.060 0.000 1.142 64 I CB 1.695 39.730 38.000 0.058 0.000 1.266 64 I HN 0.161 nan 8.210 nan 0.000 0.461 65 V N 6.313 126.292 119.914 0.108 0.000 2.334 65 V HA 0.302 4.423 4.120 0.002 0.000 0.281 65 V C 0.360 176.566 176.094 0.186 0.000 1.016 65 V CA -0.631 61.768 62.300 0.165 0.000 0.832 65 V CB 0.906 32.883 31.823 0.257 0.000 0.999 65 V HN 0.852 nan 8.190 nan 0.000 0.439 66 N N 4.372 123.186 118.700 0.190 0.000 2.727 66 N HA -0.218 4.523 4.740 0.002 0.000 0.249 66 N C 1.203 176.770 175.510 0.095 0.000 1.048 66 N CA 1.390 54.527 53.050 0.144 0.000 0.714 66 N CB -1.006 37.572 38.487 0.153 0.000 0.959 66 N HN 1.459 nan 8.380 nan 0.000 0.544 67 G N -1.805 107.046 108.800 0.084 0.000 2.179 67 G HA2 -0.359 3.602 3.960 0.002 0.000 0.260 67 G HA3 -0.359 3.602 3.960 0.002 0.000 0.260 67 G C 0.054 174.988 174.900 0.057 0.000 0.977 67 G CA 0.873 46.010 45.100 0.062 0.000 0.641 67 G HN 0.441 nan 8.290 nan 0.000 0.533 68 K N 1.109 121.551 120.400 0.070 0.000 2.265 68 K HA 0.526 4.847 4.320 0.002 0.000 0.267 68 K C 0.359 176.999 176.600 0.066 0.000 0.994 68 K CA -0.417 55.907 56.287 0.062 0.000 0.860 68 K CB 0.985 33.524 32.500 0.064 0.000 1.099 68 K HN 0.278 nan 8.250 nan 0.000 0.448 69 K N 3.526 123.953 120.400 0.045 0.000 2.322 69 K HA 0.268 4.589 4.320 0.002 0.000 0.283 69 K C -0.221 176.395 176.600 0.027 0.000 1.042 69 K CA -0.269 56.039 56.287 0.035 0.000 0.958 69 K CB 0.562 33.070 32.500 0.014 0.000 0.984 69 K HN 0.329 nan 8.250 nan 0.000 0.473 70 I N 2.844 123.431 120.570 0.028 0.000 2.466 70 I HA 0.242 4.413 4.170 0.002 0.000 0.289 70 I C 0.257 176.354 176.117 -0.032 0.000 1.026 70 I CA -0.767 60.545 61.300 0.021 0.000 1.078 70 I CB 1.367 39.401 38.000 0.057 0.000 1.249 70 I HN 0.588 nan 8.210 nan 0.000 0.429 71 R N 5.058 125.504 120.500 -0.090 0.000 2.449 71 R HA 0.374 4.715 4.340 0.002 0.000 0.296 71 R C -1.347 174.976 176.300 0.039 0.000 1.047 71 R CA -0.047 55.949 56.100 -0.173 0.000 1.018 71 R CB 0.764 30.955 30.300 -0.182 0.000 0.962 71 R HN 0.436 nan 8.270 nan 0.000 0.428 72 V N 4.814 124.889 119.914 0.268 0.000 2.417 72 V HA 0.352 4.473 4.120 0.002 0.000 0.291 72 V C 0.163 176.321 176.094 0.107 0.000 1.024 72 V CA -0.541 61.834 62.300 0.125 0.000 0.861 72 V CB 1.752 33.617 31.823 0.070 0.000 0.985 72 V HN 0.992 nan 8.190 nan 0.000 0.436 73 T N 1.269 115.833 114.554 0.017 0.000 2.901 73 T HA 0.817 5.168 4.350 0.002 0.000 0.293 73 T C -0.249 174.446 174.700 -0.009 0.000 1.084 73 T CA -0.452 61.640 62.100 -0.013 0.000 1.008 73 T CB 2.283 71.098 68.868 -0.088 0.000 1.170 73 T HN 0.895 nan 8.240 nan 0.000 0.509 74 A N 1.354 124.170 122.820 -0.007 0.000 3.253 74 A HA 0.523 4.844 4.320 0.002 0.000 0.290 74 A C -0.113 177.480 177.584 0.015 0.000 0.950 74 A CA -0.667 51.381 52.037 0.018 0.000 0.986 74 A CB 0.093 19.109 19.000 0.027 0.000 1.104 74 A HN 0.662 nan 8.150 nan 0.000 0.481 75 E N 0.687 120.888 120.200 0.001 0.000 2.146 75 E HA 0.254 4.605 4.350 0.002 0.000 0.282 75 E C 0.406 177.033 176.600 0.046 0.000 0.989 75 E CA -0.549 55.848 56.400 -0.004 0.000 0.799 75 E CB 1.339 31.000 29.700 -0.065 0.000 1.088 75 E HN 0.489 nan 8.360 nan 0.000 0.397 76 R N 0.977 121.514 120.500 0.062 0.000 2.120 76 R HA -0.087 4.254 4.340 0.002 0.000 0.234 76 R C 0.431 176.811 176.300 0.133 0.000 1.123 76 R CA 0.872 57.042 56.100 0.117 0.000 0.975 76 R CB 0.205 30.563 30.300 0.097 0.000 0.866 76 R HN 0.365 nan 8.270 nan 0.000 0.446 77 D N 0.178 120.595 120.400 0.029 0.000 2.392 77 D HA 0.108 4.749 4.640 0.002 0.000 0.228 77 D C -1.692 174.514 176.300 -0.156 0.000 1.074 77 D CA -2.601 51.364 54.000 -0.060 0.000 0.838 77 D CB 1.680 42.448 40.800 -0.054 0.000 1.067 77 D HN -0.139 nan 8.370 nan 0.000 0.511 78 P HA -0.162 nan 4.420 nan 0.000 0.218 78 P C 1.042 178.169 177.300 -0.289 0.000 1.146 78 P CA 0.789 63.653 63.100 -0.393 0.000 0.813 78 P CB 0.207 31.361 31.700 -0.909 0.000 0.778 79 A N 0.252 122.926 122.820 -0.244 0.000 2.024 79 A HA -0.171 4.150 4.320 0.002 0.000 0.220 79 A C 1.897 179.401 177.584 -0.133 0.000 1.164 79 A CA 1.501 53.444 52.037 -0.155 0.000 0.643 79 A CB -1.082 17.845 19.000 -0.122 0.000 0.806 79 A HN 0.165 nan 8.150 nan 0.000 0.451 80 N N -0.368 118.242 118.700 -0.150 0.000 2.322 80 N HA 0.156 4.897 4.740 0.002 0.000 0.194 80 N C 1.015 176.395 175.510 -0.218 0.000 1.126 80 N CA 0.212 53.176 53.050 -0.143 0.000 0.845 80 N CB 0.078 38.500 38.487 -0.109 0.000 0.976 80 N HN 0.491 nan 8.380 nan 0.000 0.475 81 L N 0.590 121.613 121.223 -0.334 0.000 2.395 81 L HA 0.061 4.402 4.340 0.002 0.000 0.218 81 L C 0.246 176.734 176.870 -0.636 0.000 1.130 81 L CA 0.260 54.721 54.840 -0.633 0.000 0.826 81 L CB -0.288 41.126 42.059 -1.075 0.000 0.941 81 L HN 0.044 nan 8.230 nan 0.000 0.451 82 K N -0.854 119.339 120.400 -0.346 0.000 3.278 82 K HA -0.252 4.069 4.320 0.002 0.000 0.270 82 K C 0.328 176.863 176.600 -0.108 0.000 0.955 82 K CA 0.496 56.681 56.287 -0.169 0.000 0.723 82 K CB -1.830 30.594 32.500 -0.127 0.000 1.382 82 K HN 0.388 nan 8.250 nan 0.000 0.461 83 W N 1.102 122.417 121.300 0.025 0.000 2.374 83 W HA -0.179 4.480 4.660 -0.003 0.000 0.288 83 W C 2.089 178.615 176.519 0.010 0.000 1.218 83 W CA 0.984 58.344 57.345 0.025 0.000 1.245 83 W CB -0.097 29.389 29.460 0.043 0.000 1.126 83 W HN 0.499 nan 8.180 nan 0.000 0.545 84 D N 0.322 120.855 120.400 0.222 0.000 2.310 84 D HA -0.183 4.458 4.640 0.002 0.000 0.212 84 D C 1.218 177.567 176.300 0.081 0.000 0.965 84 D CA 1.166 55.243 54.000 0.128 0.000 0.879 84 D CB -0.977 39.877 40.800 0.091 0.000 0.921 84 D HN 0.304 nan 8.370 nan 0.000 0.510 85 E N 0.018 120.256 120.200 0.063 0.000 2.338 85 E HA -0.051 4.300 4.350 0.002 0.000 0.197 85 E C 1.529 178.149 176.600 0.033 0.000 1.007 85 E CA 0.924 57.342 56.400 0.029 0.000 0.849 85 E CB 0.283 29.982 29.700 -0.001 0.000 0.774 85 E HN 0.416 nan 8.360 nan 0.000 0.506 86 V N -3.759 116.199 119.914 0.073 0.000 3.528 86 V HA 0.443 4.564 4.120 0.002 0.000 0.294 86 V C 1.122 177.260 176.094 0.073 0.000 1.404 86 V CA 0.096 62.437 62.300 0.068 0.000 1.065 86 V CB 0.185 32.065 31.823 0.095 0.000 0.904 86 V HN 0.177 nan 8.190 nan 0.000 0.435 87 G N 0.872 109.718 108.800 0.078 0.000 2.176 87 G HA2 -0.211 3.750 3.960 0.002 0.000 0.252 87 G HA3 -0.211 3.750 3.960 0.002 0.000 0.252 87 G C 0.061 174.988 174.900 0.045 0.000 1.024 87 G CA 0.159 45.290 45.100 0.052 0.000 0.755 87 G HN 0.715 nan 8.290 nan 0.000 0.507 88 V N 1.032 120.992 119.914 0.077 0.000 2.485 88 V HA 0.130 4.251 4.120 0.002 0.000 0.287 88 V C 1.392 177.459 176.094 -0.044 0.000 1.022 88 V CA 0.589 62.891 62.300 0.003 0.000 1.067 88 V CB 1.073 32.883 31.823 -0.022 0.000 0.967 88 V HN 0.388 nan 8.190 nan 0.000 0.479 89 D N 3.395 123.750 120.400 -0.075 0.000 2.144 89 D HA 0.031 4.672 4.640 0.002 0.000 0.207 89 D C 0.336 176.558 176.300 -0.130 0.000 0.970 89 D CA 1.190 55.142 54.000 -0.080 0.000 0.853 89 D CB 0.492 41.250 40.800 -0.069 0.000 1.007 89 D HN 0.393 nan 8.370 nan 0.000 0.469 90 V N 1.450 121.255 119.914 -0.182 0.000 2.588 90 V HA 0.270 4.391 4.120 0.002 0.000 0.304 90 V C -0.315 175.568 176.094 -0.352 0.000 1.042 90 V CA -1.003 61.161 62.300 -0.227 0.000 0.877 90 V CB 2.770 34.487 31.823 -0.177 0.000 0.996 90 V HN -0.072 nan 8.190 nan 0.000 0.425 91 V N 4.530 124.174 119.914 -0.450 0.000 2.370 91 V HA 0.835 4.956 4.120 0.002 0.000 0.279 91 V C 0.572 176.446 176.094 -0.367 0.000 1.029 91 V CA -0.201 61.735 62.300 -0.606 0.000 0.870 91 V CB 1.204 32.421 31.823 -1.010 0.000 0.984 91 V HN 1.163 nan 8.190 nan 0.000 0.451 92 A N 5.077 127.745 122.820 -0.253 0.000 2.410 92 A HA 0.478 4.799 4.320 0.002 0.000 0.292 92 A C 0.226 177.768 177.584 -0.070 0.000 1.232 92 A CA -0.198 51.774 52.037 -0.109 0.000 0.893 92 A CB 0.042 19.026 19.000 -0.026 0.000 1.131 92 A HN 1.013 nan 8.150 nan 0.000 0.530 93 E N 2.795 122.973 120.200 -0.035 0.000 1.963 93 E HA 0.514 4.865 4.350 0.002 0.000 0.274 93 E C 0.246 176.940 176.600 0.158 0.000 1.061 93 E CA 0.307 56.755 56.400 0.081 0.000 0.847 93 E CB 0.467 30.246 29.700 0.131 0.000 1.083 93 E HN 0.529 nan 8.360 nan 0.000 0.402 94 A N 3.397 126.321 122.820 0.174 0.000 2.606 94 A HA 0.118 4.439 4.320 0.002 0.000 0.290 94 A C 1.309 178.968 177.584 0.124 0.000 1.174 94 A CA 0.282 52.409 52.037 0.150 0.000 0.958 94 A CB -0.218 18.873 19.000 0.153 0.000 1.194 94 A HN 0.580 nan 8.150 nan 0.000 0.526 95 T N -4.516 110.110 114.554 0.120 0.000 3.043 95 T HA 0.325 4.676 4.350 0.002 0.000 0.263 95 T C 1.666 176.331 174.700 -0.057 0.000 1.094 95 T CA 1.312 63.430 62.100 0.030 0.000 1.127 95 T CB -0.086 68.764 68.868 -0.030 0.000 0.905 95 T HN 1.632 nan 8.240 nan 0.000 0.490 96 G N 0.775 109.548 108.800 -0.044 0.000 2.179 96 G HA2 -0.217 3.744 3.960 0.002 0.000 0.260 96 G HA3 -0.217 3.744 3.960 0.002 0.000 0.260 96 G C 0.564 175.373 174.900 -0.153 0.000 0.977 96 G CA 0.406 45.465 45.100 -0.067 0.000 0.641 96 G HN 0.481 nan 8.290 nan 0.000 0.533 97 L N -0.876 120.128 121.223 -0.364 0.000 2.463 97 L HA 0.516 4.857 4.340 0.002 0.000 0.219 97 L C 0.707 177.297 176.870 -0.466 0.000 1.088 97 L CA 0.515 54.993 54.840 -0.602 0.000 0.849 97 L CB -0.264 41.092 42.059 -1.173 0.000 1.012 97 L HN 0.206 nan 8.230 nan 0.000 0.468 98 F N -0.138 119.871 119.950 0.098 0.000 2.471 98 F HA 0.382 4.911 4.527 0.004 0.000 0.318 98 F C 0.536 176.399 175.800 0.106 0.000 1.308 98 F CA -0.547 57.516 58.000 0.106 0.000 1.162 98 F CB -0.183 38.905 39.000 0.147 0.000 1.383 98 F HN -0.221 nan 8.300 nan 0.000 0.552 99 L N 1.107 122.452 121.223 0.203 0.000 3.110 99 L HA 0.263 4.604 4.340 0.002 0.000 0.266 99 L C 0.311 177.252 176.870 0.120 0.000 1.257 99 L CA -0.071 54.854 54.840 0.143 0.000 1.038 99 L CB 0.013 42.124 42.059 0.087 0.000 1.395 99 L HN 0.370 nan 8.230 nan 0.000 0.566 100 T N -6.432 108.204 114.554 0.138 0.000 2.916 100 T HA 0.178 4.529 4.350 0.002 0.000 0.292 100 T C 0.653 175.419 174.700 0.110 0.000 1.055 100 T CA -0.699 61.464 62.100 0.105 0.000 1.009 100 T CB 2.499 71.422 68.868 0.092 0.000 1.118 100 T HN 0.022 nan 8.240 nan 0.000 0.497 101 D N 0.206 120.658 120.400 0.086 0.000 2.123 101 D HA -0.214 4.427 4.640 0.002 0.000 0.196 101 D C 1.475 177.819 176.300 0.072 0.000 0.992 101 D CA 1.645 55.693 54.000 0.081 0.000 0.833 101 D CB 0.110 40.949 40.800 0.064 0.000 0.954 101 D HN 0.834 nan 8.370 nan 0.000 0.455 102 E N -0.556 119.681 120.200 0.062 0.000 2.085 102 E HA -0.181 4.170 4.350 0.002 0.000 0.194 102 E C 2.048 178.670 176.600 0.037 0.000 0.994 102 E CA 2.061 58.488 56.400 0.046 0.000 0.801 102 E CB 0.008 29.735 29.700 0.045 0.000 0.743 102 E HN 0.442 nan 8.360 nan 0.000 0.453 103 T N -1.721 112.876 114.554 0.072 0.000 2.852 103 T HA 0.123 4.474 4.350 0.002 0.000 0.256 103 T C 2.058 176.758 174.700 0.001 0.000 1.038 103 T CA 0.835 62.969 62.100 0.057 0.000 1.141 103 T CB -0.282 68.737 68.868 0.252 0.000 0.869 103 T HN 0.188 nan 8.240 nan 0.000 0.439 104 A N 1.793 124.691 122.820 0.131 0.000 1.972 104 A HA 0.015 4.336 4.320 0.002 0.000 0.219 104 A C 2.486 180.165 177.584 0.159 0.000 1.169 104 A CA 1.598 53.762 52.037 0.213 0.000 0.635 104 A CB -0.809 18.325 19.000 0.223 0.000 0.810 104 A HN 0.513 nan 8.150 nan 0.000 0.446 105 R N 0.163 120.710 120.500 0.080 0.000 2.152 105 R HA -0.123 4.218 4.340 0.002 0.000 0.232 105 R C 1.870 178.188 176.300 0.030 0.000 1.117 105 R CA 1.532 57.671 56.100 0.064 0.000 0.981 105 R CB -0.221 30.106 30.300 0.045 0.000 0.870 105 R HN 0.533 nan 8.270 nan 0.000 0.451 106 K N -0.625 119.737 120.400 -0.063 0.000 2.173 106 K HA -0.220 4.101 4.320 0.002 0.000 0.207 106 K C 1.781 178.335 176.600 -0.075 0.000 1.046 106 K CA 1.445 57.653 56.287 -0.132 0.000 0.929 106 K CB -0.281 32.045 32.500 -0.290 0.000 0.720 106 K HN 0.470 nan 8.250 nan 0.000 0.453 107 H N 0.545 119.664 119.070 0.081 0.000 2.389 107 H HA -0.030 4.526 4.556 0.000 0.000 0.299 107 H C 2.225 177.672 175.328 0.199 0.000 1.081 107 H CA 1.161 57.344 56.048 0.225 0.000 1.345 107 H CB -0.088 29.761 29.762 0.145 0.000 1.393 107 H HN 0.193 nan 8.280 nan 0.000 0.520 108 I N 0.459 121.157 120.570 0.212 0.000 2.233 108 I HA -0.203 3.968 4.170 0.002 0.000 0.243 108 I C 2.358 178.540 176.117 0.109 0.000 1.093 108 I CA 1.058 62.439 61.300 0.134 0.000 1.380 108 I CB -0.460 37.592 38.000 0.088 0.000 1.067 108 I HN 0.143 nan 8.210 nan 0.000 0.413 109 T N 1.244 115.844 114.554 0.078 0.000 2.653 109 T HA -0.241 4.109 4.350 0.002 0.000 0.268 109 T C 1.771 176.507 174.700 0.061 0.000 1.035 109 T CA 1.755 63.884 62.100 0.047 0.000 1.154 109 T CB -0.360 68.515 68.868 0.010 0.000 0.862 109 T HN 0.504 nan 8.240 nan 0.000 0.441 110 A N 0.058 122.937 122.820 0.100 0.000 2.252 110 A HA 0.496 4.817 4.320 0.002 0.000 0.207 110 A C 1.903 179.591 177.584 0.174 0.000 1.194 110 A CA 0.992 53.087 52.037 0.096 0.000 0.809 110 A CB -0.763 18.270 19.000 0.056 0.000 0.814 110 A HN 0.816 nan 8.150 nan 0.000 0.482 111 G N -2.490 106.419 108.800 0.182 0.000 2.184 111 G HA2 0.147 4.108 3.960 0.002 0.000 0.206 111 G HA3 0.147 4.108 3.960 0.002 0.000 0.206 111 G C 0.429 175.438 174.900 0.181 0.000 0.995 111 G CA 0.063 45.259 45.100 0.160 0.000 0.651 111 G HN 1.505 nan 8.290 nan 0.000 0.511 112 A N 0.254 123.212 122.820 0.229 0.000 2.386 112 A HA 0.695 5.016 4.320 0.002 0.000 0.248 112 A C 1.329 178.936 177.584 0.040 0.000 1.082 112 A CA 0.935 53.021 52.037 0.082 0.000 0.789 112 A CB 0.428 19.387 19.000 -0.068 0.000 1.025 112 A HN 0.306 nan 8.150 nan 0.000 0.490 113 K N 0.626 121.020 120.400 -0.010 0.000 2.067 113 K HA 0.054 4.375 4.320 0.002 0.000 0.203 113 K C 0.153 176.746 176.600 -0.011 0.000 1.048 113 K CA 1.010 57.294 56.287 -0.006 0.000 0.954 113 K CB -0.003 32.486 32.500 -0.018 0.000 0.737 113 K HN 0.645 nan 8.250 nan 0.000 0.444 114 K N 0.563 120.934 120.400 -0.048 0.000 2.480 114 K HA 0.470 4.791 4.320 0.002 0.000 0.258 114 K C -1.364 175.182 176.600 -0.090 0.000 0.990 114 K CA -0.734 55.528 56.287 -0.043 0.000 0.857 114 K CB 3.025 35.498 32.500 -0.044 0.000 1.384 114 K HN -0.248 nan 8.250 nan 0.000 0.446 115 V N 1.497 121.376 119.914 -0.058 0.000 2.638 115 V HA 0.340 4.461 4.120 0.002 0.000 0.306 115 V C -0.906 175.157 176.094 -0.052 0.000 1.052 115 V CA -0.958 61.291 62.300 -0.085 0.000 0.885 115 V CB 1.929 33.748 31.823 -0.007 0.000 0.999 115 V HN 0.450 nan 8.190 nan 0.000 0.424 116 V N 5.592 125.458 119.914 -0.080 0.000 2.328 116 V HA 0.418 4.539 4.120 0.002 0.000 0.278 116 V C 0.190 176.296 176.094 0.021 0.000 1.021 116 V CA -0.385 61.895 62.300 -0.034 0.000 0.838 116 V CB 1.423 33.202 31.823 -0.073 0.000 0.999 116 V HN 0.861 nan 8.190 nan 0.000 0.447 117 M N 3.746 123.393 119.600 0.078 0.000 2.219 117 M HA 0.156 4.637 4.480 0.002 0.000 0.353 117 M C 1.062 177.460 176.300 0.164 0.000 1.304 117 M CA 0.040 55.414 55.300 0.124 0.000 1.115 117 M CB 0.947 33.630 32.600 0.138 0.000 1.664 117 M HN 0.754 nan 8.290 nan 0.000 0.459 118 T N -0.235 114.435 114.554 0.194 0.000 3.406 118 T HA 0.489 4.840 4.350 0.002 0.000 0.244 118 T C 0.313 175.186 174.700 0.288 0.000 0.949 118 T CA -0.240 62.060 62.100 0.334 0.000 0.926 118 T CB -0.652 68.403 68.868 0.313 0.000 1.089 118 T HN 0.858 nan 8.240 nan 0.000 0.604 119 G N 1.368 110.300 108.800 0.220 0.000 2.646 119 G HA2 0.598 4.559 3.960 0.002 0.000 0.291 119 G HA3 0.598 4.559 3.960 0.002 0.000 0.291 119 G C -3.421 171.547 174.900 0.115 0.000 1.445 119 G CA -1.464 43.699 45.100 0.104 0.000 0.814 119 G HN -0.001 nan 8.290 nan 0.000 0.495 120 P HA 0.199 nan 4.420 nan 0.000 0.268 120 P C 0.554 177.885 177.300 0.051 0.000 1.204 120 P CA 0.010 63.145 63.100 0.058 0.000 0.768 120 P CB 0.976 32.692 31.700 0.026 0.000 0.842 121 S N 2.345 118.075 115.700 0.050 0.000 2.562 121 S HA 0.116 4.587 4.470 0.002 0.000 0.281 121 S C 0.937 175.558 174.600 0.034 0.000 1.333 121 S CA -0.416 57.814 58.200 0.050 0.000 1.052 121 S CB 0.729 63.957 63.200 0.047 0.000 0.884 121 S HN 0.356 nan 8.310 nan 0.000 0.506 122 K N 0.900 121.324 120.400 0.040 0.000 2.400 122 K HA 0.026 4.347 4.320 0.002 0.000 0.194 122 K C 0.237 176.853 176.600 0.027 0.000 1.033 122 K CA 0.706 57.010 56.287 0.028 0.000 1.021 122 K CB -0.029 32.490 32.500 0.032 0.000 0.808 122 K HN 0.851 nan 8.250 nan 0.000 0.505 123 D N -1.016 119.404 120.400 0.034 0.000 2.636 123 D HA 0.040 4.681 4.640 0.002 0.000 0.236 123 D C 0.439 176.751 176.300 0.020 0.000 1.176 123 D CA -0.556 53.461 54.000 0.028 0.000 1.081 123 D CB -0.247 40.575 40.800 0.037 0.000 1.213 123 D HN -0.324 nan 8.370 nan 0.000 0.633 124 N N -1.091 117.620 118.700 0.020 0.000 2.314 124 N HA 0.074 4.815 4.740 0.002 0.000 0.200 124 N C -0.417 175.102 175.510 0.015 0.000 1.135 124 N CA 0.142 53.198 53.050 0.010 0.000 0.835 124 N CB -0.125 38.367 38.487 0.008 0.000 0.989 124 N HN 0.345 nan 8.380 nan 0.000 0.478 125 T N 4.010 118.583 114.554 0.032 0.000 2.800 125 T HA 0.013 4.364 4.350 0.002 0.000 0.283 125 T C -2.268 172.444 174.700 0.020 0.000 0.999 125 T CA -0.510 61.620 62.100 0.050 0.000 1.176 125 T CB 0.532 69.444 68.868 0.073 0.000 0.973 125 T HN 0.189 nan 8.240 nan 0.000 0.519 126 P HA 0.118 nan 4.420 nan 0.000 0.268 126 P C -0.469 176.686 177.300 -0.242 0.000 1.205 126 P CA -0.005 63.016 63.100 -0.131 0.000 0.771 126 P CB 0.533 32.214 31.700 -0.031 0.000 0.858 127 M N 2.608 121.946 119.600 -0.436 0.000 2.472 127 M HA 0.488 4.969 4.480 0.002 0.000 0.331 127 M C -0.577 175.325 176.300 -0.663 0.000 1.170 127 M CA -0.415 54.693 55.300 -0.320 0.000 1.009 127 M CB 1.175 33.698 32.600 -0.129 0.000 1.672 127 M HN 0.178 nan 8.290 nan 0.000 0.453 128 F N 0.891 120.891 119.950 0.082 0.000 2.547 128 F HA 0.613 5.141 4.527 0.002 0.000 0.316 128 F C -0.600 175.342 175.800 0.236 0.000 1.121 128 F CA -0.914 57.165 58.000 0.131 0.000 0.911 128 F CB 1.808 40.803 39.000 -0.008 0.000 1.179 128 F HN 0.121 nan 8.300 nan 0.000 0.443 129 V N 3.136 123.288 119.914 0.396 0.000 2.483 129 V HA 0.307 4.428 4.120 0.002 0.000 0.297 129 V C -0.127 175.962 176.094 -0.008 0.000 1.027 129 V CA -1.331 61.093 62.300 0.205 0.000 0.855 129 V CB 1.773 33.642 31.823 0.077 0.000 0.995 129 V HN 0.655 nan 8.190 nan 0.000 0.424 130 K N 2.845 122.972 120.400 -0.455 0.000 2.484 130 K HA 0.373 4.694 4.320 0.002 0.000 0.280 130 K C 1.262 177.582 176.600 -0.466 0.000 1.013 130 K CA 1.341 56.968 56.287 -1.099 0.000 1.029 130 K CB 0.333 32.099 32.500 -1.224 0.000 0.902 130 K HN 1.104 nan 8.250 nan 0.000 0.481 131 G N 2.177 110.745 108.800 -0.386 0.000 2.241 131 G HA2 -0.332 3.629 3.960 0.002 0.000 0.244 131 G HA3 -0.332 3.629 3.960 0.002 0.000 0.244 131 G C 0.633 175.466 174.900 -0.112 0.000 0.998 131 G CA 0.450 45.432 45.100 -0.197 0.000 0.621 131 G HN 0.759 nan 8.290 nan 0.000 0.519 132 A N 0.536 123.305 122.820 -0.085 0.000 1.983 132 A HA 0.525 4.846 4.320 0.002 0.000 0.207 132 A C 1.393 179.006 177.584 0.047 0.000 1.412 132 A CA 1.849 53.878 52.037 -0.013 0.000 0.750 132 A CB 0.070 19.071 19.000 0.002 0.000 1.047 132 A HN 1.322 nan 8.150 nan 0.000 0.504 133 N N -1.772 117.010 118.700 0.137 0.000 2.361 133 N HA 0.095 4.836 4.740 0.002 0.000 0.253 133 N C -0.024 175.749 175.510 0.438 0.000 1.413 133 N CA -0.260 52.934 53.050 0.241 0.000 0.821 133 N CB -0.695 37.915 38.487 0.205 0.000 1.380 133 N HN 0.064 nan 8.380 nan 0.000 0.493 134 F N 1.798 121.753 119.950 0.008 0.000 2.161 134 F HA -0.046 4.483 4.527 0.004 0.000 0.300 134 F C 1.364 177.047 175.800 -0.196 0.000 1.089 134 F CA 1.086 58.915 58.000 -0.285 0.000 1.282 134 F CB -0.274 38.339 39.000 -0.644 0.000 1.010 134 F HN 0.066 nan 8.300 nan 0.000 0.485 135 D N -0.526 119.978 120.400 0.172 0.000 2.378 135 D HA -0.072 4.569 4.640 0.002 0.000 0.227 135 D C 1.961 178.394 176.300 0.221 0.000 1.012 135 D CA 0.488 54.618 54.000 0.216 0.000 0.905 135 D CB -0.092 40.799 40.800 0.151 0.000 0.895 135 D HN 0.152 nan 8.370 nan 0.000 0.532 136 K N -0.059 120.506 120.400 0.274 0.000 2.400 136 K HA -0.027 4.294 4.320 0.002 0.000 0.194 136 K C 0.407 177.217 176.600 0.349 0.000 1.033 136 K CA -0.308 56.154 56.287 0.291 0.000 1.021 136 K CB -0.186 32.499 32.500 0.309 0.000 0.808 136 K HN 0.237 nan 8.250 nan 0.000 0.505 137 Y N 1.612 121.982 120.300 0.117 0.000 2.717 137 Y HA 0.018 4.568 4.550 0.000 0.000 0.330 137 Y C 0.657 176.534 175.900 -0.037 0.000 1.217 137 Y CA -0.176 57.810 58.100 -0.191 0.000 1.506 137 Y CB 0.538 38.647 38.460 -0.586 0.000 1.268 137 Y HN 0.047 nan 8.280 nan 0.000 0.561 138 A N 4.436 126.802 122.820 -0.757 0.000 2.631 138 A HA 0.487 4.808 4.320 0.002 0.000 0.294 138 A C 1.213 178.372 177.584 -0.710 0.000 1.156 138 A CA 0.112 51.827 52.037 -0.537 0.000 0.963 138 A CB -0.909 17.969 19.000 -0.205 0.000 1.202 138 A HN 1.787 nan 8.150 nan 0.000 0.523 139 G N -0.465 107.476 108.800 -1.432 0.000 2.143 139 G HA2 -0.261 3.700 3.960 0.002 0.000 0.249 139 G HA3 -0.261 3.700 3.960 0.002 0.000 0.249 139 G C 0.095 174.815 174.900 -0.299 0.000 0.981 139 G CA 0.281 44.983 45.100 -0.663 0.000 0.665 139 G HN 0.637 nan 8.290 nan 0.000 0.528 140 Q N 0.648 120.254 119.800 -0.324 0.000 2.349 140 Q HA 0.372 4.713 4.340 0.002 0.000 0.287 140 Q C 1.414 177.516 176.000 0.169 0.000 1.044 140 Q CA 0.901 56.723 55.803 0.031 0.000 0.918 140 Q CB 0.580 29.408 28.738 0.150 0.000 1.242 140 Q HN 0.558 nan 8.270 nan 0.000 0.405 141 D N 1.142 121.605 120.400 0.105 0.000 2.333 141 D HA 0.002 4.643 4.640 0.002 0.000 0.208 141 D C -0.041 176.312 176.300 0.088 0.000 0.984 141 D CA 0.606 54.658 54.000 0.088 0.000 0.873 141 D CB 0.300 41.132 40.800 0.053 0.000 0.935 141 D HN 0.394 nan 8.370 nan 0.000 0.521 142 I N 1.076 121.716 120.570 0.116 0.000 2.478 142 I HA 0.353 4.523 4.170 0.002 0.000 0.287 142 I C -0.709 175.505 176.117 0.161 0.000 1.042 142 I CA -1.213 60.155 61.300 0.112 0.000 1.067 142 I CB 2.417 40.479 38.000 0.104 0.000 1.233 142 I HN -0.142 nan 8.210 nan 0.000 0.431 143 V N 1.915 121.919 119.914 0.149 0.000 3.130 143 V HA 0.783 4.903 4.120 0.002 0.000 0.310 143 V C -0.685 175.506 176.094 0.161 0.000 1.158 143 V CA -0.645 61.788 62.300 0.222 0.000 1.029 143 V CB 1.972 33.968 31.823 0.288 0.000 1.057 143 V HN 0.688 nan 8.190 nan 0.000 0.436 144 S N 0.592 116.404 115.700 0.186 0.000 2.500 144 S HA 0.426 4.897 4.470 0.002 0.000 0.301 144 S C 0.200 174.904 174.600 0.173 0.000 1.092 144 S CA -0.514 57.775 58.200 0.148 0.000 1.030 144 S CB 1.487 64.755 63.200 0.113 0.000 1.031 144 S HN 0.995 nan 8.310 nan 0.000 0.483 145 N N 2.712 121.511 118.700 0.165 0.000 2.362 145 N HA 0.236 4.977 4.740 0.002 0.000 0.204 145 N C 0.794 176.453 175.510 0.248 0.000 1.166 145 N CA 0.526 53.667 53.050 0.151 0.000 0.831 145 N CB -0.258 38.199 38.487 -0.049 0.000 1.008 145 N HN 0.905 nan 8.380 nan 0.000 0.472 146 A N 0.242 123.199 122.820 0.228 0.000 5.953 146 A HA -0.254 4.067 4.320 0.002 0.000 0.267 146 A C 0.381 178.135 177.584 0.284 0.000 2.116 146 A CA 0.859 53.016 52.037 0.200 0.000 0.711 146 A CB -1.883 17.200 19.000 0.137 0.000 1.100 146 A HN 0.580 nan 8.150 nan 0.000 0.364 150 T N 3.099 117.615 114.554 -0.063 0.000 2.720 150 T HA -0.104 4.247 4.350 0.002 0.000 0.268 150 T C 1.777 176.447 174.700 -0.050 0.000 1.037 150 T CA 1.326 63.402 62.100 -0.041 0.000 1.144 150 T CB -0.385 68.488 68.868 0.009 0.000 0.864 150 T HN 0.344 nan 8.240 nan 0.000 0.444 151 N N 0.272 118.965 118.700 -0.012 0.000 2.289 151 N HA -0.101 4.640 4.740 0.002 0.000 0.184 151 N C 2.082 177.526 175.510 -0.111 0.000 1.016 151 N CA 0.912 53.955 53.050 -0.011 0.000 0.872 151 N CB -0.249 38.302 38.487 0.107 0.000 0.973 151 N HN 0.414 nan 8.380 nan 0.000 0.433 152 C N 0.060 119.191 119.300 -0.282 0.000 2.522 152 C HA 0.116 4.577 4.460 0.002 0.000 0.280 152 C C 2.587 177.458 174.990 -0.199 0.000 1.303 152 C CA -0.033 58.773 59.018 -0.353 0.000 1.709 152 C CB -0.985 26.214 27.740 -0.902 0.000 2.071 152 C HN 0.313 nan 8.230 nan 0.000 0.492 153 L N 2.054 123.167 121.223 -0.183 0.000 2.044 153 L HA 0.229 4.570 4.340 0.002 0.000 0.205 153 L C 2.658 179.495 176.870 -0.055 0.000 1.075 153 L CA 2.455 57.237 54.840 -0.096 0.000 0.747 153 L CB -1.158 40.852 42.059 -0.081 0.000 0.903 153 L HN 0.355 nan 8.230 nan 0.000 0.435 154 A N 0.264 123.051 122.820 -0.054 0.000 1.865 154 A HA -0.124 4.197 4.320 0.002 0.000 0.217 154 A C 0.065 177.628 177.584 -0.035 0.000 1.191 154 A CA 2.097 54.114 52.037 -0.035 0.000 0.623 154 A CB -2.098 16.886 19.000 -0.026 0.000 0.826 154 A HN 0.441 nan 8.150 nan 0.000 0.444 155 P HA -0.112 nan 4.420 nan 0.000 0.217 155 P C 1.669 178.949 177.300 -0.033 0.000 1.150 155 P CA 0.833 63.906 63.100 -0.045 0.000 0.832 155 P CB -0.064 31.605 31.700 -0.051 0.000 0.787 156 L N -0.157 121.056 121.223 -0.016 0.000 2.027 156 L HA -0.068 4.273 4.340 0.002 0.000 0.206 156 L C 2.251 179.120 176.870 -0.001 0.000 1.074 156 L CA 2.086 56.928 54.840 0.004 0.000 0.745 156 L CB -1.517 40.574 42.059 0.053 0.000 0.898 156 L HN -0.122 nan 8.230 nan 0.000 0.433 157 A N -0.467 122.352 122.820 -0.001 0.000 1.933 157 A HA -0.280 4.041 4.320 0.002 0.000 0.218 157 A C 2.445 180.025 177.584 -0.007 0.000 1.175 157 A CA 2.020 54.061 52.037 0.006 0.000 0.628 157 A CB -0.682 18.319 19.000 0.002 0.000 0.814 157 A HN 0.547 nan 8.150 nan 0.000 0.444 158 K N -0.220 120.166 120.400 -0.023 0.000 2.032 158 K HA -0.123 4.198 4.320 0.002 0.000 0.209 158 K C 1.793 178.357 176.600 -0.060 0.000 1.048 158 K CA 1.811 58.076 56.287 -0.037 0.000 0.927 158 K CB -0.319 32.156 32.500 -0.041 0.000 0.712 158 K HN 0.226 nan 8.250 nan 0.000 0.441 159 V N 1.831 121.704 119.914 -0.068 0.000 2.295 159 V HA -0.269 3.852 4.120 0.002 0.000 0.246 159 V C 2.400 178.422 176.094 -0.119 0.000 1.049 159 V CA 1.440 63.676 62.300 -0.107 0.000 1.024 159 V CB -0.424 31.332 31.823 -0.111 0.000 0.648 159 V HN 0.345 nan 8.190 nan 0.000 0.447 160 I N 0.780 121.332 120.570 -0.030 0.000 2.226 160 I HA -0.209 3.962 4.170 0.002 0.000 0.245 160 I C 2.356 178.495 176.117 0.037 0.000 1.100 160 I CA 1.938 63.289 61.300 0.086 0.000 1.374 160 I CB -1.669 36.410 38.000 0.132 0.000 1.057 160 I HN 0.430 nan 8.210 nan 0.000 0.413 161 N N 1.344 120.042 118.700 -0.003 0.000 2.080 161 N HA -0.192 4.549 4.740 0.002 0.000 0.189 161 N C 1.419 176.884 175.510 -0.076 0.000 1.036 161 N CA 1.636 54.679 53.050 -0.012 0.000 0.846 161 N CB -0.077 38.405 38.487 -0.008 0.000 1.015 161 N HN 0.176 nan 8.380 nan 0.000 0.423 162 D N -0.486 119.844 120.400 -0.118 0.000 2.149 162 D HA -0.110 4.531 4.640 0.002 0.000 0.198 162 D C 1.321 177.472 176.300 -0.247 0.000 0.990 162 D CA 1.095 55.005 54.000 -0.150 0.000 0.839 162 D CB -0.405 40.311 40.800 -0.140 0.000 0.948 162 D HN 0.438 nan 8.370 nan 0.000 0.460 163 N N -1.402 117.031 118.700 -0.445 0.000 2.305 163 N HA 0.042 4.783 4.740 0.002 0.000 0.179 163 N C 0.757 175.771 175.510 -0.827 0.000 1.019 163 N CA 0.602 53.150 53.050 -0.837 0.000 0.869 163 N CB 0.190 37.759 38.487 -1.529 0.000 1.000 163 N HN 0.106 nan 8.380 nan 0.000 0.431 164 F N -1.134 118.802 119.950 -0.024 0.000 2.834 164 F HA 0.441 4.969 4.527 0.002 0.000 0.332 164 F C 0.769 176.569 175.800 -0.000 0.000 1.056 164 F CA -0.155 57.839 58.000 -0.010 0.000 1.178 164 F CB 0.190 39.185 39.000 -0.008 0.000 1.037 164 F HN -0.122 nan 8.300 nan 0.000 0.580 165 G N 2.611 111.474 108.800 0.105 0.000 3.445 165 G HA2 -0.235 3.726 3.960 0.002 0.000 0.634 165 G HA3 -0.235 3.726 3.960 0.002 0.000 0.634 165 G C -0.513 174.445 174.900 0.096 0.000 0.909 165 G CA -0.756 44.387 45.100 0.071 0.000 0.740 165 G HN 0.244 nan 8.290 nan 0.000 0.441 166 I N 3.445 124.059 120.570 0.074 0.000 2.379 166 I HA 0.168 4.339 4.170 0.002 0.000 0.290 166 I C 1.858 178.010 176.117 0.059 0.000 1.063 166 I CA -0.587 60.759 61.300 0.076 0.000 1.351 166 I CB 0.736 38.774 38.000 0.063 0.000 1.410 166 I HN 0.502 nan 8.210 nan 0.000 0.505 167 I N 5.268 125.876 120.570 0.064 0.000 2.277 167 I HA -0.084 4.087 4.170 0.002 0.000 0.243 167 I C 0.754 176.896 176.117 0.042 0.000 1.094 167 I CA 1.059 62.386 61.300 0.046 0.000 1.393 167 I CB 0.033 38.058 38.000 0.042 0.000 1.078 167 I HN 0.684 nan 8.210 nan 0.000 0.417 168 E N -0.099 120.136 120.200 0.058 0.000 2.401 168 E HA 0.604 4.955 4.350 0.002 0.000 0.280 168 E C -0.947 175.702 176.600 0.082 0.000 1.039 168 E CA -1.019 55.415 56.400 0.056 0.000 0.814 168 E CB 1.811 31.538 29.700 0.045 0.000 1.275 168 E HN 0.022 nan 8.360 nan 0.000 0.448 169 G N 0.980 109.822 108.800 0.069 0.000 2.746 169 G HA2 0.564 4.525 3.960 0.002 0.000 0.297 169 G HA3 0.564 4.525 3.960 0.002 0.000 0.297 169 G C -1.595 173.339 174.900 0.057 0.000 1.426 169 G CA -0.806 44.339 45.100 0.074 0.000 0.989 169 G HN 0.333 nan 8.290 nan 0.000 0.520 170 L N 2.036 123.295 121.223 0.061 0.000 2.362 170 L HA 0.666 5.007 4.340 0.002 0.000 0.275 170 L C 0.008 176.892 176.870 0.024 0.000 0.998 170 L CA -0.733 54.132 54.840 0.040 0.000 0.820 170 L CB 2.352 44.443 42.059 0.053 0.000 1.270 170 L HN 0.452 nan 8.230 nan 0.000 0.415 171 M N 2.385 121.992 119.600 0.011 0.000 2.383 171 M HA 0.511 4.992 4.480 0.002 0.000 0.325 171 M C -1.278 175.024 176.300 0.003 0.000 1.092 171 M CA -0.123 55.179 55.300 0.004 0.000 0.961 171 M CB 1.966 34.564 32.600 -0.004 0.000 1.672 171 M HN 0.527 nan 8.290 nan 0.000 0.438 172 T N 2.404 116.970 114.554 0.020 0.000 2.829 172 T HA 0.375 4.726 4.350 0.002 0.000 0.280 172 T C -0.587 174.148 174.700 0.058 0.000 0.999 172 T CA -0.367 61.758 62.100 0.042 0.000 0.983 172 T CB 1.551 70.498 68.868 0.132 0.000 0.968 172 T HN 0.694 nan 8.240 nan 0.000 0.446 173 T N 2.583 117.184 114.554 0.079 0.000 2.758 173 T HA 0.468 4.819 4.350 0.002 0.000 0.285 173 T C -0.397 174.409 174.700 0.176 0.000 0.981 173 T CA -0.546 61.638 62.100 0.139 0.000 0.965 173 T CB 0.314 69.324 68.868 0.236 0.000 0.927 173 T HN 0.327 nan 8.240 nan 0.000 0.448 174 V N 7.649 127.641 119.914 0.129 0.000 2.372 174 V HA 0.306 4.427 4.120 0.002 0.000 0.261 174 V C 0.311 176.461 176.094 0.094 0.000 1.055 174 V CA -0.627 61.757 62.300 0.140 0.000 0.930 174 V CB 0.107 31.963 31.823 0.055 0.000 1.031 174 V HN 0.798 nan 8.190 nan 0.000 0.479 175 H N 3.759 122.863 119.070 0.057 0.000 2.469 175 H HA 0.660 5.217 4.556 0.001 0.000 0.342 175 H C 0.145 175.479 175.328 0.010 0.000 1.115 175 H CA -0.252 55.802 56.048 0.010 0.000 1.204 175 H CB 2.072 31.853 29.762 0.032 0.000 1.492 175 H HN 0.707 nan 8.280 nan 0.000 0.499 176 A N 3.640 126.421 122.820 -0.065 0.000 2.492 176 A HA 0.127 4.448 4.320 0.002 0.000 0.236 176 A C 0.421 178.120 177.584 0.192 0.000 1.078 176 A CA 0.048 52.111 52.037 0.042 0.000 0.773 176 A CB -0.131 18.831 19.000 -0.063 0.000 1.023 176 A HN 0.772 nan 8.150 nan 0.000 0.504 177 T N 1.548 116.165 114.554 0.106 0.000 2.940 177 T HA 0.427 4.778 4.350 0.002 0.000 0.309 177 T C 0.818 175.573 174.700 0.091 0.000 1.056 177 T CA 0.892 63.046 62.100 0.090 0.000 1.137 177 T CB 0.131 69.031 68.868 0.054 0.000 0.976 177 T HN 1.053 nan 8.240 nan 0.000 0.547 178 T N -1.171 113.425 114.554 0.071 0.000 2.858 178 T HA 0.686 5.037 4.350 0.002 0.000 0.285 178 T C 1.498 176.217 174.700 0.031 0.000 1.052 178 T CA -0.412 61.721 62.100 0.055 0.000 1.009 178 T CB 1.239 70.135 68.868 0.046 0.000 1.241 178 T HN 0.398 nan 8.240 nan 0.000 0.542 179 A N 0.527 123.362 122.820 0.024 0.000 2.070 179 A HA 0.029 4.350 4.320 0.002 0.000 0.220 179 A C 2.327 179.920 177.584 0.015 0.000 1.159 179 A CA 2.100 54.149 52.037 0.020 0.000 0.656 179 A CB -1.689 17.322 19.000 0.018 0.000 0.800 179 A HN 1.135 nan 8.150 nan 0.000 0.453 180 T N -2.336 112.221 114.554 0.004 0.000 3.035 180 T HA 0.007 4.358 4.350 0.002 0.000 0.268 180 T C 0.988 175.692 174.700 0.008 0.000 1.109 180 T CA 0.679 62.779 62.100 -0.001 0.000 1.119 180 T CB -0.219 68.638 68.868 -0.019 0.000 0.900 180 T HN 0.604 nan 8.240 nan 0.000 0.503 181 Q N 0.543 120.351 119.800 0.013 0.000 2.222 181 Q HA 0.455 4.796 4.340 0.002 0.000 0.211 181 Q C -0.361 175.654 176.000 0.024 0.000 1.013 181 Q CA -0.705 55.110 55.803 0.020 0.000 0.993 181 Q CB 0.658 29.411 28.738 0.025 0.000 1.151 181 Q HN 0.125 nan 8.270 nan 0.000 0.544 182 K N 0.423 120.838 120.400 0.025 0.000 2.318 182 K HA 0.222 4.543 4.320 0.002 0.000 0.249 182 K C 0.643 177.256 176.600 0.022 0.000 0.942 182 K CA -0.262 56.039 56.287 0.023 0.000 0.808 182 K CB 1.733 34.246 32.500 0.021 0.000 1.189 182 K HN 0.789 nan 8.250 nan 0.000 0.428 183 T N -2.520 112.047 114.554 0.021 0.000 2.857 183 T HA -0.006 4.345 4.350 0.002 0.000 0.266 183 T C 1.197 175.906 174.700 0.015 0.000 1.048 183 T CA 0.699 62.810 62.100 0.019 0.000 1.139 183 T CB -0.273 68.606 68.868 0.018 0.000 0.874 183 T HN 0.416 nan 8.240 nan 0.000 0.455 184 V N -1.720 118.202 119.914 0.013 0.000 3.102 184 V HA 0.580 4.701 4.120 0.002 0.000 0.312 184 V C -1.476 174.622 176.094 0.007 0.000 1.135 184 V CA -1.625 60.681 62.300 0.009 0.000 1.022 184 V CB 1.555 33.381 31.823 0.005 0.000 1.056 184 V HN -0.059 nan 8.190 nan 0.000 0.436 185 D N 2.082 122.484 120.400 0.004 0.000 2.661 185 D HA 0.444 5.085 4.640 0.002 0.000 0.244 185 D C 0.420 176.714 176.300 -0.010 0.000 1.196 185 D CA 2.055 56.053 54.000 -0.003 0.000 0.881 185 D CB 0.398 41.193 40.800 -0.009 0.000 1.141 185 D HN 1.191 nan 8.370 nan 0.000 0.530 186 G N 1.905 110.699 108.800 -0.009 0.000 2.708 186 G HA2 0.584 4.545 3.960 0.002 0.000 0.289 186 G HA3 0.584 4.545 3.960 0.002 0.000 0.289 186 G C -2.982 171.910 174.900 -0.013 0.000 1.416 186 G CA -1.208 43.885 45.100 -0.011 0.000 0.829 186 G HN 0.150 nan 8.290 nan 0.000 0.480 187 P HA 0.407 nan 4.420 nan 0.000 0.276 187 P C -0.445 176.887 177.300 0.054 0.000 1.243 187 P CA 0.000 63.103 63.100 0.006 0.000 0.768 187 P CB 1.566 33.275 31.700 0.016 0.000 0.856 188 S N 1.760 117.505 115.700 0.075 0.000 2.605 188 S HA 0.071 4.542 4.470 0.002 0.000 0.142 188 S C 1.025 175.731 174.600 0.177 0.000 1.452 188 S CA -0.468 57.793 58.200 0.102 0.000 1.240 188 S CB -0.637 62.609 63.200 0.077 0.000 1.538 188 S HN 0.588 nan 8.310 nan 0.000 0.394 189 H N 2.523 121.683 119.070 0.151 0.000 2.518 189 H HA -0.079 4.478 4.556 0.001 0.000 0.289 189 H C 1.359 176.891 175.328 0.340 0.000 1.051 189 H CA 1.527 57.751 56.048 0.293 0.000 1.280 189 H CB -0.128 29.741 29.762 0.179 0.000 1.380 189 H HN 0.640 nan 8.280 nan 0.000 0.566 190 K N 0.718 120.883 120.400 -0.391 0.000 2.103 190 K HA -0.062 4.259 4.320 0.002 0.000 0.204 190 K C 0.070 176.620 176.600 -0.084 0.000 1.052 190 K CA 1.431 57.547 56.287 -0.286 0.000 0.945 190 K CB 0.390 32.705 32.500 -0.308 0.000 0.722 190 K HN 0.211 nan 8.250 nan 0.000 0.443 191 D N -0.749 119.675 120.400 0.040 0.000 2.411 191 D HA 0.089 4.730 4.640 0.002 0.000 0.239 191 D C -0.273 176.155 176.300 0.214 0.000 1.307 191 D CA -0.702 53.329 54.000 0.051 0.000 0.930 191 D CB 0.100 40.898 40.800 -0.004 0.000 1.395 191 D HN 0.043 nan 8.370 nan 0.000 0.536 192 W N 2.550 123.835 121.300 -0.026 0.000 2.358 192 W HA -0.023 4.638 4.660 0.001 0.000 0.303 192 W C 1.995 178.513 176.519 -0.002 0.000 1.208 192 W CA 0.553 57.895 57.345 -0.004 0.000 1.274 192 W CB -0.561 28.902 29.460 0.005 0.000 1.138 192 W HN 0.426 nan 8.180 nan 0.000 0.515 193 R N -0.565 120.072 120.500 0.227 0.000 2.091 193 R HA -0.117 4.224 4.340 0.002 0.000 0.238 193 R C 2.410 178.766 176.300 0.092 0.000 1.136 193 R CA 1.562 57.740 56.100 0.130 0.000 0.959 193 R CB -1.400 28.951 30.300 0.085 0.000 0.856 193 R HN 0.257 nan 8.270 nan 0.000 0.437 194 G N 0.340 109.187 108.800 0.078 0.000 2.498 194 G HA2 -0.179 3.782 3.960 0.002 0.000 0.219 194 G HA3 -0.179 3.782 3.960 0.002 0.000 0.219 194 G C 1.337 176.267 174.900 0.050 0.000 1.119 194 G CA 0.737 45.866 45.100 0.049 0.000 0.766 194 G HN 0.470 nan 8.290 nan 0.000 0.552 195 G N -0.101 108.737 108.800 0.063 0.000 2.712 195 G HA2 0.056 4.017 3.960 0.002 0.000 0.212 195 G HA3 0.056 4.017 3.960 0.002 0.000 0.212 195 G C 0.910 175.828 174.900 0.030 0.000 1.142 195 G CA -0.461 44.663 45.100 0.040 0.000 0.789 195 G HN 0.175 nan 8.290 nan 0.000 0.535 196 R N 0.788 121.313 120.500 0.041 0.000 2.490 196 R HA 0.258 4.599 4.340 0.002 0.000 0.280 196 R C 0.762 177.080 176.300 0.031 0.000 1.077 196 R CA -0.495 55.625 56.100 0.034 0.000 1.065 196 R CB 0.262 30.590 30.300 0.045 0.000 1.003 196 R HN 0.070 nan 8.270 nan 0.000 0.470 197 G N 1.117 109.931 108.800 0.024 0.000 2.138 197 G HA2 0.087 4.048 3.960 0.002 0.000 0.256 197 G HA3 0.087 4.048 3.960 0.002 0.000 0.256 197 G C 1.129 176.046 174.900 0.028 0.000 1.141 197 G CA 0.354 45.468 45.100 0.022 0.000 0.967 197 G HN 0.713 nan 8.290 nan 0.000 0.435 198 A N 2.807 125.645 122.820 0.029 0.000 1.908 198 A HA -0.104 4.217 4.320 0.002 0.000 0.218 198 A C 2.686 180.289 177.584 0.032 0.000 1.181 198 A CA 2.371 54.429 52.037 0.034 0.000 0.627 198 A CB -0.428 18.592 19.000 0.033 0.000 0.818 198 A HN 1.376 nan 8.150 nan 0.000 0.445 199 S N -1.248 114.467 115.700 0.025 0.000 2.527 199 S HA -0.031 4.439 4.470 0.002 0.000 0.222 199 S C 1.563 176.174 174.600 0.019 0.000 0.985 199 S CA 0.937 59.150 58.200 0.021 0.000 0.921 199 S CB -0.171 63.039 63.200 0.016 0.000 0.772 199 S HN 0.680 nan 8.310 nan 0.000 0.529 200 Q N 0.597 120.409 119.800 0.020 0.000 2.396 200 Q HA 0.328 4.669 4.340 0.002 0.000 0.209 200 Q C -0.226 175.787 176.000 0.021 0.000 0.906 200 Q CA 0.174 55.987 55.803 0.018 0.000 0.927 200 Q CB 0.312 29.059 28.738 0.016 0.000 1.069 200 Q HN 0.497 nan 8.270 nan 0.000 0.523 201 N N 0.182 118.900 118.700 0.029 0.000 2.262 201 N HA 0.383 5.124 4.740 0.002 0.000 0.295 201 N C -1.124 174.414 175.510 0.047 0.000 1.161 201 N CA -0.504 52.568 53.050 0.037 0.000 0.767 201 N CB 2.064 40.579 38.487 0.047 0.000 1.499 201 N HN -0.032 nan 8.380 nan 0.000 0.476 202 I N 2.005 122.603 120.570 0.047 0.000 2.371 202 I HA 0.308 4.479 4.170 0.002 0.000 0.290 202 I C 0.045 176.242 176.117 0.134 0.000 1.028 202 I CA -0.134 61.211 61.300 0.075 0.000 1.345 202 I CB 0.576 38.581 38.000 0.009 0.000 1.407 202 I HN 0.248 nan 8.210 nan 0.000 0.501 203 I N 8.665 129.340 120.570 0.175 0.000 2.420 203 I HA 0.310 4.481 4.170 0.002 0.000 0.282 203 I C -2.337 173.879 176.117 0.165 0.000 1.019 203 I CA -2.080 59.311 61.300 0.151 0.000 1.130 203 I CB 1.422 39.478 38.000 0.093 0.000 1.262 203 I HN 0.222 nan 8.210 nan 0.000 0.454 204 P HA 0.020 nan 4.420 nan 0.000 0.266 204 P C -0.501 176.744 177.300 -0.091 0.000 1.193 204 P CA 0.203 63.268 63.100 -0.058 0.000 0.770 204 P CB 0.725 32.405 31.700 -0.032 0.000 0.836 205 S N 0.917 116.505 115.700 -0.185 0.000 2.533 205 S HA 0.528 4.999 4.470 0.002 0.000 0.271 205 S C -0.744 173.759 174.600 -0.162 0.000 1.143 205 S CA -0.610 57.511 58.200 -0.133 0.000 0.891 205 S CB 0.647 63.783 63.200 -0.106 0.000 1.105 205 S HN 0.419 nan 8.310 nan 0.000 0.468 206 S N 2.311 117.936 115.700 -0.125 0.000 2.610 206 S HA 0.775 5.246 4.470 0.002 0.000 0.273 206 S C -0.095 174.444 174.600 -0.103 0.000 1.274 206 S CA -0.439 57.692 58.200 -0.116 0.000 1.023 206 S CB 1.461 64.602 63.200 -0.099 0.000 0.962 206 S HN 0.854 nan 8.310 nan 0.000 0.523 207 T N -0.033 114.467 114.554 -0.090 0.000 2.982 207 T HA 0.585 4.936 4.350 0.002 0.000 0.321 207 T C 0.535 175.201 174.700 -0.056 0.000 1.229 207 T CA -0.156 61.900 62.100 -0.073 0.000 1.044 207 T CB 1.116 69.942 68.868 -0.069 0.000 1.184 207 T HN 0.927 nan 8.240 nan 0.000 0.477 208 G N 1.260 110.032 108.800 -0.046 0.000 3.284 208 G HA2 0.442 4.403 3.960 0.002 0.000 0.236 208 G HA3 0.442 4.403 3.960 0.002 0.000 0.236 208 G C 1.383 176.266 174.900 -0.028 0.000 1.158 208 G CA 0.560 45.639 45.100 -0.035 0.000 0.774 208 G HN 0.964 nan 8.290 nan 0.000 0.545 209 A N 1.116 123.919 122.820 -0.028 0.000 1.902 209 A HA 0.242 4.563 4.320 0.002 0.000 0.217 209 A C 2.726 180.296 177.584 -0.023 0.000 1.181 209 A CA 2.095 54.119 52.037 -0.022 0.000 0.623 209 A CB -0.532 18.456 19.000 -0.019 0.000 0.818 209 A HN 0.633 nan 8.150 nan 0.000 0.443 210 A N -0.332 122.474 122.820 -0.024 0.000 1.873 210 A HA -0.117 4.204 4.320 0.002 0.000 0.215 210 A C 2.122 179.696 177.584 -0.017 0.000 1.186 210 A CA 1.651 53.676 52.037 -0.020 0.000 0.616 210 A CB -0.384 18.606 19.000 -0.017 0.000 0.823 210 A HN 0.364 nan 8.150 nan 0.000 0.442 211 K N -0.101 120.288 120.400 -0.018 0.000 2.063 211 K HA -0.140 4.181 4.320 0.002 0.000 0.208 211 K C 2.191 178.781 176.600 -0.018 0.000 1.048 211 K CA 1.371 57.648 56.287 -0.017 0.000 0.928 211 K CB -0.670 31.818 32.500 -0.020 0.000 0.713 211 K HN 0.457 nan 8.250 nan 0.000 0.442 212 A N 1.107 123.916 122.820 -0.019 0.000 2.070 212 A HA -0.094 4.227 4.320 0.002 0.000 0.220 212 A C 2.381 179.953 177.584 -0.020 0.000 1.159 212 A CA 1.131 53.157 52.037 -0.019 0.000 0.656 212 A CB -0.486 18.506 19.000 -0.014 0.000 0.800 212 A HN 0.073 nan 8.150 nan 0.000 0.453 213 V N -0.192 119.711 119.914 -0.018 0.000 2.407 213 V HA -0.191 3.930 4.120 0.002 0.000 0.248 213 V C 2.741 178.825 176.094 -0.016 0.000 1.055 213 V CA 1.847 64.137 62.300 -0.016 0.000 1.049 213 V CB -1.239 30.575 31.823 -0.016 0.000 0.662 213 V HN 0.618 nan 8.190 nan 0.000 0.455 214 G N -0.622 108.169 108.800 -0.015 0.000 2.498 214 G HA2 -0.211 3.750 3.960 0.002 0.000 0.219 214 G HA3 -0.211 3.750 3.960 0.002 0.000 0.219 214 G C 1.646 176.533 174.900 -0.021 0.000 1.119 214 G CA 0.556 45.647 45.100 -0.015 0.000 0.766 214 G HN 0.474 nan 8.290 nan 0.000 0.552 215 K N -0.146 120.236 120.400 -0.030 0.000 2.137 215 K HA 0.049 4.370 4.320 0.002 0.000 0.202 215 K C 2.525 179.090 176.600 -0.058 0.000 1.052 215 K CA 1.185 57.444 56.287 -0.046 0.000 0.961 215 K CB 0.068 32.534 32.500 -0.057 0.000 0.741 215 K HN 0.367 nan 8.250 nan 0.000 0.452 216 V N -1.367 118.520 119.914 -0.046 0.000 3.506 216 V HA 0.184 4.305 4.120 0.002 0.000 0.263 216 V C 0.683 176.773 176.094 -0.007 0.000 1.203 216 V CA 0.356 62.635 62.300 -0.035 0.000 1.133 216 V CB -0.225 31.588 31.823 -0.016 0.000 0.802 216 V HN 0.031 nan 8.190 nan 0.000 0.459 217 L N 0.861 122.078 121.223 -0.010 0.000 2.481 217 L HA 0.438 4.779 4.340 0.002 0.000 0.255 217 L C -2.138 174.728 176.870 -0.007 0.000 1.192 217 L CA -1.288 53.549 54.840 -0.005 0.000 0.924 217 L CB 2.008 44.063 42.059 -0.007 0.000 1.179 217 L HN -0.007 nan 8.230 nan 0.000 0.491 218 P HA -0.183 nan 4.420 nan 0.000 0.222 218 P C 1.339 178.637 177.300 -0.004 0.000 1.147 218 P CA 0.856 63.952 63.100 -0.007 0.000 0.790 218 P CB 0.194 31.892 31.700 -0.005 0.000 0.780 219 E N -0.379 119.819 120.200 -0.003 0.000 2.331 219 E HA -0.159 4.192 4.350 0.002 0.000 0.199 219 E C 1.093 177.693 176.600 -0.001 0.000 1.008 219 E CA 1.136 57.535 56.400 -0.002 0.000 0.843 219 E CB -0.783 28.914 29.700 -0.005 0.000 0.761 219 E HN 0.223 nan 8.360 nan 0.000 0.507 220 L N 1.240 122.462 121.223 -0.002 0.000 2.693 220 L HA 0.228 4.569 4.340 0.002 0.000 0.235 220 L C 0.217 177.086 176.870 -0.001 0.000 1.127 220 L CA -0.340 54.500 54.840 0.001 0.000 0.914 220 L CB -0.826 41.233 42.059 0.000 0.000 1.193 220 L HN -0.006 nan 8.230 nan 0.000 0.502 221 N N 0.560 119.258 118.700 -0.003 0.000 2.357 221 N HA 0.229 4.970 4.740 0.002 0.000 0.257 221 N C 1.455 176.963 175.510 -0.003 0.000 1.250 221 N CA 1.472 54.519 53.050 -0.005 0.000 0.862 221 N CB 0.438 38.921 38.487 -0.007 0.000 1.066 221 N HN 0.345 nan 8.380 nan 0.000 0.468 222 G N 2.698 111.496 108.800 -0.003 0.000 2.184 222 G HA2 -0.340 3.621 3.960 0.002 0.000 0.264 222 G HA3 -0.340 3.621 3.960 0.002 0.000 0.264 222 G C 0.905 175.806 174.900 0.003 0.000 0.975 222 G CA 0.772 45.871 45.100 -0.002 0.000 0.642 222 G HN 0.648 nan 8.290 nan 0.000 0.536 223 K N -0.721 119.682 120.400 0.006 0.000 2.352 223 K HA 0.431 4.752 4.320 0.002 0.000 0.194 223 K C 0.695 177.305 176.600 0.017 0.000 1.038 223 K CA 0.334 56.629 56.287 0.013 0.000 1.023 223 K CB 0.343 32.852 32.500 0.016 0.000 0.840 223 K HN 0.415 nan 8.250 nan 0.000 0.519 224 L N -0.304 120.925 121.223 0.010 0.000 2.381 224 L HA 0.460 4.801 4.340 0.002 0.000 0.268 224 L C -0.213 176.658 176.870 0.002 0.000 0.997 224 L CA -0.731 54.116 54.840 0.010 0.000 0.818 224 L CB 2.182 44.246 42.059 0.007 0.000 1.310 224 L HN -0.211 nan 8.230 nan 0.000 0.416 225 T N 0.162 114.717 114.554 0.002 0.000 2.681 225 T HA 0.905 5.256 4.350 0.002 0.000 0.296 225 T C -0.843 173.850 174.700 -0.012 0.000 1.157 225 T CA 0.095 62.190 62.100 -0.009 0.000 1.025 225 T CB 2.142 71.002 68.868 -0.013 0.000 1.441 225 T HN 0.984 nan 8.240 nan 0.000 0.504 226 G N 0.388 109.173 108.800 -0.026 0.000 2.341 226 G HA2 0.565 4.526 3.960 0.002 0.000 0.299 226 G HA3 0.565 4.526 3.960 0.002 0.000 0.299 226 G C -1.743 173.117 174.900 -0.066 0.000 1.274 226 G CA -0.144 44.934 45.100 -0.035 0.000 0.853 226 G HN 1.030 nan 8.290 nan 0.000 0.493 227 M N -1.609 117.935 119.600 -0.094 0.000 3.213 227 M HA 0.947 5.428 4.480 0.002 0.000 0.278 227 M C -0.531 175.657 176.300 -0.187 0.000 1.332 227 M CA -0.734 54.468 55.300 -0.163 0.000 0.810 227 M CB 1.228 33.687 32.600 -0.235 0.000 1.676 227 M HN 1.937 nan 8.290 nan 0.000 0.463 228 A N 0.018 122.673 122.820 -0.276 0.000 2.469 228 A HA 0.940 5.261 4.320 0.002 0.000 0.299 228 A C -1.959 175.378 177.584 -0.412 0.000 1.098 228 A CA -0.580 51.332 52.037 -0.208 0.000 0.737 228 A CB 1.209 20.158 19.000 -0.086 0.000 1.312 228 A HN 0.670 nan 8.150 nan 0.000 0.414 229 F N 1.328 121.300 119.950 0.036 0.000 2.477 229 F HA 0.508 5.036 4.527 0.002 0.000 0.335 229 F C 0.619 176.451 175.800 0.054 0.000 1.130 229 F CA -0.526 57.493 58.000 0.032 0.000 0.948 229 F CB 1.819 40.832 39.000 0.022 0.000 1.154 229 F HN 0.411 nan 8.300 nan 0.000 0.439 230 R N 2.643 123.266 120.500 0.205 0.000 2.357 230 R HA 0.678 5.019 4.340 0.002 0.000 0.296 230 R C -0.606 175.781 176.300 0.146 0.000 1.052 230 R CA -0.495 55.701 56.100 0.159 0.000 0.988 230 R CB 1.592 31.948 30.300 0.094 0.000 1.025 230 R HN 0.565 nan 8.270 nan 0.000 0.469 231 V N -0.031 119.955 119.914 0.121 0.000 3.040 231 V HA 0.542 4.662 4.120 0.002 0.000 0.312 231 V C -2.512 173.618 176.094 0.061 0.000 1.115 231 V CA -2.688 59.660 62.300 0.081 0.000 0.998 231 V CB 2.406 34.270 31.823 0.067 0.000 1.042 231 V HN 0.475 nan 8.190 nan 0.000 0.433 232 P HA 0.222 nan 4.420 nan 0.000 0.231 232 P C -0.118 177.197 177.300 0.024 0.000 1.756 232 P CA 0.413 63.533 63.100 0.032 0.000 0.990 232 P CB -0.799 30.915 31.700 0.023 0.000 1.973 233 T N -2.831 111.740 114.554 0.028 0.000 2.908 233 T HA 0.483 4.834 4.350 0.002 0.000 0.290 233 T C -2.151 172.554 174.700 0.008 0.000 1.034 233 T CA -2.427 59.681 62.100 0.013 0.000 1.010 233 T CB 2.300 71.176 68.868 0.014 0.000 1.068 233 T HN -0.153 nan 8.240 nan 0.000 0.481 234 P HA 0.158 nan 4.420 nan 0.000 0.230 234 P C -0.008 177.278 177.300 -0.023 0.000 1.168 234 P CA 0.551 63.641 63.100 -0.016 0.000 0.793 234 P CB 0.107 31.785 31.700 -0.038 0.000 0.851 235 N N -1.661 117.017 118.700 -0.037 0.000 2.859 235 N HA 0.359 5.100 4.740 0.002 0.000 0.250 235 N C -1.916 173.561 175.510 -0.055 0.000 1.341 235 N CA -0.369 52.655 53.050 -0.044 0.000 0.881 235 N CB 1.283 39.741 38.487 -0.049 0.000 1.516 235 N HN -0.280 nan 8.380 nan 0.000 0.503 236 V N 0.106 119.963 119.914 -0.095 0.000 3.313 236 V HA -0.063 4.058 4.120 0.002 0.000 0.477 236 V C -0.693 175.261 176.094 -0.233 0.000 0.682 236 V CA 0.128 62.364 62.300 -0.107 0.000 2.019 236 V CB -1.346 30.499 31.823 0.036 0.000 2.473 236 V HN 0.806 nan 8.190 nan 0.000 0.500 237 S N 1.893 117.295 115.700 -0.498 0.000 2.697 237 S HA 0.941 5.412 4.470 0.002 0.000 0.289 237 S C -0.643 173.682 174.600 -0.458 0.000 1.149 237 S CA -0.277 57.527 58.200 -0.660 0.000 0.850 237 S CB 2.541 64.939 63.200 -1.336 0.000 1.151 237 S HN 1.740 nan 8.310 nan 0.000 0.491 238 V N 1.243 120.992 119.914 -0.276 0.000 2.851 238 V HA 0.594 4.715 4.120 0.002 0.000 0.307 238 V C -1.398 174.667 176.094 -0.047 0.000 1.129 238 V CA -0.484 61.640 62.300 -0.293 0.000 0.932 238 V CB 1.934 33.132 31.823 -1.041 0.000 1.024 238 V HN 0.685 nan 8.190 nan 0.000 0.426 239 V N 5.208 125.110 119.914 -0.020 0.000 2.465 239 V HA 0.470 4.591 4.120 0.002 0.000 0.279 239 V C -0.390 175.628 176.094 -0.128 0.000 1.045 239 V CA -0.176 62.104 62.300 -0.033 0.000 0.938 239 V CB 1.699 33.493 31.823 -0.049 0.000 0.986 239 V HN 0.933 nan 8.190 nan 0.000 0.467 240 D N 5.030 125.384 120.400 -0.077 0.000 2.446 240 D HA 0.282 4.923 4.640 0.002 0.000 0.251 240 D C -1.061 175.215 176.300 -0.039 0.000 1.137 240 D CA -0.436 53.515 54.000 -0.081 0.000 0.890 240 D CB 1.476 42.236 40.800 -0.066 0.000 1.071 240 D HN 0.323 nan 8.370 nan 0.000 0.528 241 L N 3.641 124.845 121.223 -0.032 0.000 2.280 241 L HA 0.499 4.840 4.340 0.002 0.000 0.287 241 L C -0.671 176.187 176.870 -0.019 0.000 1.023 241 L CA -0.122 54.714 54.840 -0.008 0.000 0.819 241 L CB 1.550 43.619 42.059 0.016 0.000 1.212 241 L HN 0.184 nan 8.230 nan 0.000 0.420 242 T N 5.570 120.107 114.554 -0.027 0.000 2.753 242 T HA 0.598 4.949 4.350 0.002 0.000 0.297 242 T C -0.406 174.297 174.700 0.006 0.000 0.981 242 T CA -0.388 61.664 62.100 -0.079 0.000 0.956 242 T CB 0.700 69.504 68.868 -0.106 0.000 0.936 242 T HN 0.502 nan 8.240 nan 0.000 0.463 243 V N 1.925 121.845 119.914 0.011 0.000 2.735 243 V HA 0.675 4.796 4.120 0.002 0.000 0.310 243 V C -0.376 175.853 176.094 0.226 0.000 1.061 243 V CA -1.472 60.896 62.300 0.115 0.000 0.913 243 V CB 1.900 33.778 31.823 0.091 0.000 1.005 243 V HN 0.685 nan 8.190 nan 0.000 0.428 244 R N 3.253 123.912 120.500 0.265 0.000 2.312 244 R HA 0.722 5.063 4.340 0.002 0.000 0.311 244 R C -1.091 175.298 176.300 0.149 0.000 1.004 244 R CA -0.562 55.692 56.100 0.257 0.000 0.902 244 R CB 1.614 32.008 30.300 0.155 0.000 1.073 244 R HN 0.697 nan 8.270 nan 0.000 0.457 245 L N 2.048 123.350 121.223 0.132 0.000 2.317 245 L HA 0.253 4.594 4.340 0.002 0.000 0.281 245 L C 1.602 178.526 176.870 0.090 0.000 1.024 245 L CA -0.374 54.533 54.840 0.111 0.000 0.810 245 L CB 1.748 43.861 42.059 0.089 0.000 1.240 245 L HN 0.747 nan 8.230 nan 0.000 0.427 246 E N 2.692 122.948 120.200 0.094 0.000 2.028 246 E HA -0.107 4.244 4.350 0.002 0.000 0.191 246 E C 0.652 177.298 176.600 0.077 0.000 0.988 246 E CA 0.922 57.364 56.400 0.071 0.000 0.799 246 E CB 0.373 30.111 29.700 0.064 0.000 0.755 246 E HN 0.433 nan 8.360 nan 0.000 0.447 247 K N 0.885 121.354 120.400 0.116 0.000 2.227 247 K HA 0.314 4.635 4.320 0.002 0.000 0.280 247 K C -1.076 175.585 176.600 0.100 0.000 1.041 247 K CA -0.214 56.147 56.287 0.123 0.000 0.905 247 K CB 1.295 33.899 32.500 0.174 0.000 1.068 247 K HN 0.142 nan 8.250 nan 0.000 0.470 248 A N 2.928 125.780 122.820 0.054 0.000 2.540 248 A HA 0.413 4.734 4.320 0.002 0.000 0.239 248 A C -0.454 177.107 177.584 -0.039 0.000 1.061 248 A CA 0.260 52.302 52.037 0.008 0.000 0.758 248 A CB 0.095 19.105 19.000 0.015 0.000 0.991 248 A HN 0.792 nan 8.150 nan 0.000 0.502 249 A N 2.508 125.240 122.820 -0.147 0.000 2.459 249 A HA 0.679 5.000 4.320 0.002 0.000 0.296 249 A C 0.134 177.595 177.584 -0.204 0.000 1.039 249 A CA 0.046 51.909 52.037 -0.291 0.000 0.698 249 A CB 0.550 18.996 19.000 -0.923 0.000 1.261 249 A HN 1.742 nan 8.150 nan 0.000 0.405 250 T N -0.253 114.232 114.554 -0.116 0.000 2.860 250 T HA 0.237 4.588 4.350 0.002 0.000 0.299 250 T C 0.938 175.618 174.700 -0.034 0.000 1.045 250 T CA 0.324 62.406 62.100 -0.031 0.000 1.071 250 T CB 0.260 69.136 68.868 0.013 0.000 0.985 250 T HN 0.694 nan 8.240 nan 0.000 0.537 251 Y N 1.076 121.349 120.300 -0.044 0.000 2.224 251 Y HA -0.093 4.458 4.550 0.002 0.000 0.289 251 Y C 2.510 178.434 175.900 0.040 0.000 1.146 251 Y CA 1.860 59.958 58.100 -0.003 0.000 1.182 251 Y CB -0.211 38.265 38.460 0.026 0.000 0.983 251 Y HN 0.703 nan 8.280 nan 0.000 0.524 252 E N 0.210 120.463 120.200 0.088 0.000 2.110 252 E HA -0.236 4.115 4.350 0.002 0.000 0.193 252 E C 2.056 178.646 176.600 -0.018 0.000 0.988 252 E CA 1.501 57.931 56.400 0.050 0.000 0.804 252 E CB -0.280 29.469 29.700 0.081 0.000 0.745 252 E HN 0.687 nan 8.360 nan 0.000 0.458 253 Q N -0.003 119.775 119.800 -0.037 0.000 2.119 253 Q HA -0.043 4.298 4.340 0.002 0.000 0.201 253 Q C 2.408 178.411 176.000 0.006 0.000 0.972 253 Q CA 0.794 56.594 55.803 -0.006 0.000 0.847 253 Q CB -0.081 28.660 28.738 0.005 0.000 0.903 253 Q HN 0.296 nan 8.270 nan 0.000 0.433 254 I N 0.931 121.390 120.570 -0.185 0.000 2.163 254 I HA -0.326 3.845 4.170 0.002 0.000 0.243 254 I C 2.140 178.129 176.117 -0.214 0.000 1.085 254 I CA 1.383 62.570 61.300 -0.189 0.000 1.347 254 I CB -0.247 37.531 38.000 -0.370 0.000 1.044 254 I HN 0.129 nan 8.210 nan 0.000 0.408 255 K N 0.913 121.177 120.400 -0.226 0.000 2.032 255 K HA -0.172 4.149 4.320 0.002 0.000 0.209 255 K C 2.300 178.804 176.600 -0.158 0.000 1.048 255 K CA 1.627 57.879 56.287 -0.059 0.000 0.927 255 K CB -0.364 32.227 32.500 0.151 0.000 0.712 255 K HN 0.330 nan 8.250 nan 0.000 0.441 256 A N 1.479 124.230 122.820 -0.115 0.000 1.908 256 A HA -0.178 4.143 4.320 0.002 0.000 0.218 256 A C 2.375 179.862 177.584 -0.163 0.000 1.181 256 A CA 2.039 53.993 52.037 -0.138 0.000 0.627 256 A CB -0.803 18.164 19.000 -0.055 0.000 0.818 256 A HN 0.363 nan 8.150 nan 0.000 0.445 257 A N -0.702 122.060 122.820 -0.098 0.000 1.898 257 A HA 0.028 4.349 4.320 0.002 0.000 0.216 257 A C 2.236 179.705 177.584 -0.191 0.000 1.181 257 A CA 1.768 53.737 52.037 -0.113 0.000 0.620 257 A CB -0.903 18.080 19.000 -0.029 0.000 0.819 257 A HN 0.403 nan 8.150 nan 0.000 0.442 258 V N 0.263 120.017 119.914 -0.267 0.000 2.358 258 V HA -0.250 3.871 4.120 0.002 0.000 0.246 258 V C 2.522 178.452 176.094 -0.272 0.000 1.047 258 V CA 2.316 64.430 62.300 -0.309 0.000 1.035 258 V CB -0.665 30.788 31.823 -0.617 0.000 0.658 258 V HN 0.664 nan 8.190 nan 0.000 0.452 259 K N 0.342 120.442 120.400 -0.500 0.000 2.063 259 K HA -0.196 4.125 4.320 0.002 0.000 0.208 259 K C 2.211 178.633 176.600 -0.298 0.000 1.048 259 K CA 1.620 57.520 56.287 -0.645 0.000 0.928 259 K CB -0.344 31.547 32.500 -1.016 0.000 0.713 259 K HN 0.424 nan 8.250 nan 0.000 0.442 260 A N 0.949 123.628 122.820 -0.235 0.000 1.902 260 A HA -0.122 4.199 4.320 0.002 0.000 0.217 260 A C 2.294 179.808 177.584 -0.117 0.000 1.181 260 A CA 1.937 53.884 52.037 -0.149 0.000 0.623 260 A CB -0.738 18.185 19.000 -0.129 0.000 0.818 260 A HN 0.494 nan 8.150 nan 0.000 0.443 261 A N -0.267 122.479 122.820 -0.124 0.000 1.898 261 A HA 0.230 4.550 4.320 0.002 0.000 0.216 261 A C 2.486 180.031 177.584 -0.064 0.000 1.181 261 A CA 1.852 53.834 52.037 -0.093 0.000 0.620 261 A CB -0.958 17.981 19.000 -0.101 0.000 0.819 261 A HN 1.046 nan 8.150 nan 0.000 0.442 262 A N -0.129 122.659 122.820 -0.053 0.000 1.933 262 A HA -0.165 4.156 4.320 0.002 0.000 0.218 262 A C 1.859 179.440 177.584 -0.004 0.000 1.175 262 A CA 1.659 53.697 52.037 0.003 0.000 0.628 262 A CB -0.422 18.623 19.000 0.075 0.000 0.814 262 A HN 0.640 nan 8.150 nan 0.000 0.444 263 E N -1.013 119.166 120.200 -0.034 0.000 2.385 263 E HA 0.124 4.475 4.350 0.002 0.000 0.194 263 E C 1.552 178.133 176.600 -0.032 0.000 1.013 263 E CA 0.263 56.647 56.400 -0.027 0.000 0.866 263 E CB 0.128 29.803 29.700 -0.042 0.000 0.832 263 E HN 0.588 nan 8.360 nan 0.000 0.500 264 G N 0.868 109.642 108.800 -0.043 0.000 2.930 264 G HA2 -0.041 3.920 3.960 0.002 0.000 0.209 264 G HA3 -0.041 3.920 3.960 0.002 0.000 0.209 264 G C 0.976 175.851 174.900 -0.040 0.000 2.018 264 G CA -0.249 44.826 45.100 -0.042 0.000 0.751 264 G HN -0.069 nan 8.290 nan 0.000 0.770 265 E N 0.513 120.684 120.200 -0.048 0.000 2.152 265 E HA 0.006 4.357 4.350 0.002 0.000 0.192 265 E C 2.220 178.788 176.600 -0.054 0.000 0.983 265 E CA 0.654 57.026 56.400 -0.048 0.000 0.818 265 E CB -0.106 29.564 29.700 -0.051 0.000 0.758 265 E HN 0.325 nan 8.360 nan 0.000 0.467 266 M N 0.824 120.391 119.600 -0.054 0.000 2.505 266 M HA 0.099 4.580 4.480 0.002 0.000 0.230 266 M C 0.675 176.951 176.300 -0.040 0.000 1.153 266 M CA 0.051 55.318 55.300 -0.056 0.000 0.997 266 M CB -0.334 32.236 32.600 -0.050 0.000 1.606 266 M HN -0.159 nan 8.290 nan 0.000 0.481 267 K N 0.924 121.305 120.400 -0.032 0.000 2.489 267 K HA 0.155 4.476 4.320 0.002 0.000 0.278 267 K C 1.195 177.783 176.600 -0.020 0.000 1.000 267 K CA 1.146 57.424 56.287 -0.016 0.000 1.012 267 K CB 0.347 32.840 32.500 -0.013 0.000 0.903 267 K HN 0.497 nan 8.250 nan 0.000 0.485 268 G N 1.817 110.615 108.800 -0.002 0.000 2.267 268 G HA2 -0.278 3.683 3.960 0.002 0.000 0.257 268 G HA3 -0.278 3.683 3.960 0.002 0.000 0.257 268 G C 0.607 175.496 174.900 -0.018 0.000 0.998 268 G CA 0.395 45.492 45.100 -0.006 0.000 0.620 268 G HN 0.468 nan 8.290 nan 0.000 0.529 269 V N -0.162 119.732 119.914 -0.032 0.000 2.602 269 V HA 0.498 4.619 4.120 0.002 0.000 0.235 269 V C 1.055 177.147 176.094 -0.003 0.000 1.087 269 V CA 1.340 63.612 62.300 -0.047 0.000 1.117 269 V CB 0.178 31.940 31.823 -0.103 0.000 0.820 269 V HN 0.394 nan 8.190 nan 0.000 0.490 270 L N 1.065 122.292 121.223 0.007 0.000 2.282 270 L HA 0.769 5.110 4.340 0.002 0.000 0.288 270 L C 0.190 177.115 176.870 0.092 0.000 1.033 270 L CA 0.246 55.113 54.840 0.046 0.000 0.807 270 L CB 0.696 42.770 42.059 0.025 0.000 1.209 270 L HN 0.170 nan 8.230 nan 0.000 0.423 271 G N 3.228 112.115 108.800 0.144 0.000 2.509 271 G HA2 0.471 4.432 3.960 0.002 0.000 0.328 271 G HA3 0.471 4.432 3.960 0.002 0.000 0.328 271 G C -2.124 172.959 174.900 0.305 0.000 1.194 271 G CA -0.378 44.841 45.100 0.198 0.000 0.967 271 G HN 0.601 nan 8.290 nan 0.000 0.488 272 Y N -0.367 120.039 120.300 0.177 0.000 2.433 272 Y HA 0.619 5.170 4.550 0.001 0.000 0.337 272 Y C -0.438 175.594 175.900 0.220 0.000 1.026 272 Y CA -0.683 57.555 58.100 0.229 0.000 1.037 272 Y CB 2.436 40.990 38.460 0.157 0.000 1.245 272 Y HN 0.752 nan 8.280 nan 0.000 0.443 273 T N 3.978 118.346 114.554 -0.308 0.000 2.903 273 T HA 0.396 4.747 4.350 0.002 0.000 0.299 273 T C -0.465 174.022 174.700 -0.355 0.000 1.093 273 T CA -0.458 61.527 62.100 -0.193 0.000 1.002 273 T CB 1.591 70.493 68.868 0.056 0.000 1.127 273 T HN 0.846 nan 8.240 nan 0.000 0.488 274 E N 1.375 121.493 120.200 -0.137 0.000 2.660 274 E HA 0.182 4.533 4.350 0.002 0.000 0.216 274 E C -0.716 175.882 176.600 -0.003 0.000 0.986 274 E CA -0.386 55.982 56.400 -0.053 0.000 1.037 274 E CB 0.591 30.319 29.700 0.046 0.000 1.041 274 E HN 0.526 nan 8.360 nan 0.000 0.480 275 D N 1.093 121.488 120.400 -0.008 0.000 2.387 275 D HA 0.072 4.713 4.640 0.002 0.000 0.251 275 D C 0.001 176.296 176.300 -0.007 0.000 1.141 275 D CA -0.071 53.922 54.000 -0.012 0.000 0.987 275 D CB 0.728 41.505 40.800 -0.038 0.000 1.116 275 D HN -0.094 nan 8.370 nan 0.000 0.491 276 D N 1.102 121.491 120.400 -0.019 0.000 2.713 276 D HA 0.082 4.723 4.640 0.002 0.000 0.229 276 D C 0.126 176.404 176.300 -0.036 0.000 1.136 276 D CA -0.044 53.950 54.000 -0.010 0.000 1.010 276 D CB 0.156 40.948 40.800 -0.013 0.000 1.084 276 D HN 0.103 nan 8.370 nan 0.000 0.495 277 V N -0.915 118.980 119.914 -0.032 0.000 2.953 277 V HA 0.583 4.704 4.120 0.002 0.000 0.304 277 V C 0.597 176.605 176.094 -0.144 0.000 1.073 277 V CA -0.661 61.548 62.300 -0.152 0.000 1.064 277 V CB 1.444 33.142 31.823 -0.209 0.000 1.047 277 V HN 0.092 nan 8.190 nan 0.000 0.478 278 V N 0.158 119.889 119.914 -0.306 0.000 3.164 278 V HA 0.642 4.763 4.120 0.002 0.000 0.313 278 V C 1.387 177.120 176.094 -0.602 0.000 1.188 278 V CA 0.078 62.194 62.300 -0.308 0.000 1.058 278 V CB 0.889 32.638 31.823 -0.122 0.000 1.110 278 V HN 1.225 nan 8.190 nan 0.000 0.453 279 S N 0.313 115.738 115.700 -0.459 0.000 2.365 279 S HA -0.250 4.221 4.470 0.002 0.000 0.225 279 S C 1.788 176.268 174.600 -0.200 0.000 1.039 279 S CA 2.297 60.291 58.200 -0.344 0.000 1.033 279 S CB -1.584 61.652 63.200 0.059 0.000 0.887 279 S HN 1.626 nan 8.310 nan 0.000 0.447 280 T N -0.450 113.998 114.554 -0.177 0.000 2.977 280 T HA -0.056 4.295 4.350 0.002 0.000 0.271 280 T C 1.071 175.635 174.700 -0.227 0.000 1.105 280 T CA 1.232 63.242 62.100 -0.149 0.000 1.116 280 T CB -0.603 68.193 68.868 -0.120 0.000 0.878 280 T HN 0.308 nan 8.240 nan 0.000 0.509 281 D N 0.557 120.717 120.400 -0.400 0.000 2.348 281 D HA 0.057 4.698 4.640 0.002 0.000 0.216 281 D C 0.489 176.287 176.300 -0.836 0.000 0.970 281 D CA 0.617 54.240 54.000 -0.629 0.000 0.889 281 D CB -0.176 40.132 40.800 -0.821 0.000 0.912 281 D HN 0.545 nan 8.370 nan 0.000 0.524 282 F N -0.188 119.620 119.950 -0.236 0.000 2.654 282 F HA 0.177 4.705 4.527 0.002 0.000 0.303 282 F C 0.669 176.442 175.800 -0.044 0.000 1.099 282 F CA -0.905 57.016 58.000 -0.132 0.000 1.270 282 F CB -0.221 38.698 39.000 -0.135 0.000 1.024 282 F HN -0.310 nan 8.300 nan 0.000 0.548 283 N N 1.143 119.872 118.700 0.049 0.000 2.438 283 N HA 0.357 5.098 4.740 0.002 0.000 0.267 283 N C 1.017 176.604 175.510 0.130 0.000 1.222 283 N CA 1.322 54.426 53.050 0.091 0.000 0.930 283 N CB 0.507 39.000 38.487 0.010 0.000 1.083 283 N HN 0.458 nan 8.380 nan 0.000 0.476 284 G N 2.150 111.072 108.800 0.203 0.000 2.176 284 G HA2 -0.263 3.698 3.960 0.002 0.000 0.232 284 G HA3 -0.263 3.698 3.960 0.002 0.000 0.232 284 G C 0.024 174.976 174.900 0.087 0.000 0.986 284 G CA 0.138 45.310 45.100 0.120 0.000 0.643 284 G HN 0.708 nan 8.290 nan 0.000 0.522 285 E N 1.041 121.323 120.200 0.136 0.000 2.366 285 E HA 0.489 4.840 4.350 0.002 0.000 0.266 285 E C 0.915 177.592 176.600 0.128 0.000 1.015 285 E CA -0.088 56.408 56.400 0.161 0.000 0.906 285 E CB 0.870 30.743 29.700 0.289 0.000 0.979 285 E HN 0.320 nan 8.360 nan 0.000 0.443 289 S N 0.798 116.535 115.700 0.062 0.000 2.689 289 S HA 0.630 5.101 4.470 0.002 0.000 0.274 289 S C -1.367 173.290 174.600 0.094 0.000 1.176 289 S CA -0.373 57.859 58.200 0.054 0.000 1.014 289 S CB 1.449 64.660 63.200 0.018 0.000 1.071 289 S HN 0.394 nan 8.310 nan 0.000 0.478 290 V N 5.833 125.795 119.914 0.080 0.000 2.326 290 V HA 0.452 4.573 4.120 0.002 0.000 0.281 290 V C -0.183 176.003 176.094 0.153 0.000 1.015 290 V CA -0.745 61.621 62.300 0.110 0.000 0.823 290 V CB 0.679 32.519 31.823 0.028 0.000 1.009 290 V HN 0.868 nan 8.190 nan 0.000 0.436 291 F N 4.301 124.291 119.950 0.066 0.000 2.578 291 F HA 0.195 4.722 4.527 0.001 0.000 0.381 291 F C 0.674 176.480 175.800 0.010 0.000 1.069 291 F CA 0.132 58.160 58.000 0.047 0.000 1.231 291 F CB 0.483 39.553 39.000 0.117 0.000 1.086 291 F HN 0.531 nan 8.300 nan 0.000 0.564 292 D N 5.690 125.791 120.400 -0.498 0.000 2.467 292 D HA 0.296 4.937 4.640 0.002 0.000 0.220 292 D C 0.660 176.610 176.300 -0.583 0.000 1.103 292 D CA 0.157 53.982 54.000 -0.293 0.000 0.886 292 D CB 1.405 42.202 40.800 -0.006 0.000 1.025 292 D HN 0.704 nan 8.370 nan 0.000 0.514 293 A N 4.706 127.293 122.820 -0.387 0.000 1.898 293 A HA -0.143 4.178 4.320 0.002 0.000 0.216 293 A C 1.928 179.566 177.584 0.089 0.000 1.181 293 A CA 1.086 53.071 52.037 -0.086 0.000 0.620 293 A CB -0.095 18.959 19.000 0.091 0.000 0.819 293 A HN 0.537 nan 8.150 nan 0.000 0.442 294 K N -0.327 120.082 120.400 0.014 0.000 2.288 294 K HA 0.066 4.387 4.320 0.002 0.000 0.201 294 K C 2.054 178.629 176.600 -0.040 0.000 1.048 294 K CA 0.802 57.098 56.287 0.015 0.000 0.956 294 K CB -0.176 32.334 32.500 0.017 0.000 0.746 294 K HN 0.446 nan 8.250 nan 0.000 0.461 295 A N 1.611 124.396 122.820 -0.058 0.000 2.016 295 A HA 0.071 4.392 4.320 0.002 0.000 0.217 295 A C 1.371 178.876 177.584 -0.133 0.000 1.162 295 A CA 0.800 52.791 52.037 -0.077 0.000 0.662 295 A CB -0.461 18.506 19.000 -0.055 0.000 0.812 295 A HN 0.306 nan 8.150 nan 0.000 0.450 296 G N -0.964 107.755 108.800 -0.135 0.000 2.606 296 G HA2 0.449 4.410 3.960 0.002 0.000 0.252 296 G HA3 0.449 4.410 3.960 0.002 0.000 0.252 296 G C -0.500 174.193 174.900 -0.345 0.000 1.206 296 G CA -0.121 44.908 45.100 -0.118 0.000 0.861 296 G HN 0.511 nan 8.290 nan 0.000 0.561 297 I N -0.314 120.090 120.570 -0.276 0.000 2.692 297 I HA 0.607 4.778 4.170 0.002 0.000 0.293 297 I C -0.362 175.631 176.117 -0.208 0.000 1.200 297 I CA -1.036 60.065 61.300 -0.332 0.000 1.036 297 I CB 2.031 39.902 38.000 -0.215 0.000 1.258 297 I HN 0.674 nan 8.210 nan 0.000 0.421 298 A N 6.048 128.755 122.820 -0.188 0.000 2.292 298 A HA 0.460 4.781 4.320 0.002 0.000 0.319 298 A C 0.077 177.628 177.584 -0.054 0.000 1.206 298 A CA -0.502 51.500 52.037 -0.058 0.000 0.835 298 A CB 1.358 20.381 19.000 0.037 0.000 1.164 298 A HN 0.837 nan 8.150 nan 0.000 0.505 299 L N 2.246 123.450 121.223 -0.031 0.000 2.068 299 L HA 0.115 4.456 4.340 0.002 0.000 0.204 299 L C 0.691 177.602 176.870 0.069 0.000 1.076 299 L CA 2.327 57.191 54.840 0.041 0.000 0.753 299 L CB -0.534 41.615 42.059 0.150 0.000 0.910 299 L HN 0.982 nan 8.230 nan 0.000 0.439 300 N N -4.270 114.488 118.700 0.097 0.000 3.344 300 N HA 0.174 4.915 4.740 0.002 0.000 0.296 300 N C -0.088 175.464 175.510 0.069 0.000 1.571 300 N CA -0.284 52.814 53.050 0.081 0.000 0.844 300 N CB -0.231 38.309 38.487 0.088 0.000 1.718 300 N HN -0.236 nan 8.380 nan 0.000 0.589 301 D N -1.033 119.394 120.400 0.046 0.000 2.350 301 D HA -0.028 4.613 4.640 0.002 0.000 0.216 301 D C -0.031 176.278 176.300 0.016 0.000 0.968 301 D CA 0.925 54.934 54.000 0.016 0.000 0.894 301 D CB -0.240 40.564 40.800 0.006 0.000 0.909 301 D HN 0.473 nan 8.370 nan 0.000 0.520 302 N N -0.898 117.845 118.700 0.071 0.000 2.159 302 N HA 0.009 4.750 4.740 0.002 0.000 0.217 302 N C -0.636 175.003 175.510 0.216 0.000 1.223 302 N CA -0.170 52.937 53.050 0.095 0.000 0.896 302 N CB 1.445 39.974 38.487 0.070 0.000 1.064 302 N HN -0.015 nan 8.380 nan 0.000 0.518 303 F N 2.747 122.699 119.950 0.004 0.000 2.612 303 F HA 0.394 4.922 4.527 0.002 0.000 0.332 303 F C -0.710 175.104 175.800 0.024 0.000 1.167 303 F CA -1.325 56.683 58.000 0.013 0.000 0.970 303 F CB 0.930 39.936 39.000 0.010 0.000 1.234 303 F HN -0.254 nan 8.300 nan 0.000 0.453 304 V N 2.600 122.388 119.914 -0.209 0.000 3.012 304 V HA 0.632 4.753 4.120 0.002 0.000 0.307 304 V C -1.543 174.437 176.094 -0.191 0.000 1.166 304 V CA -1.087 61.122 62.300 -0.151 0.000 0.974 304 V CB 1.982 33.828 31.823 0.038 0.000 1.040 304 V HN 0.732 nan 8.190 nan 0.000 0.428 305 K N 3.267 123.588 120.400 -0.132 0.000 2.307 305 K HA 0.779 5.100 4.320 0.002 0.000 0.263 305 K C -1.523 175.084 176.600 0.012 0.000 0.973 305 K CA -0.702 55.522 56.287 -0.106 0.000 0.846 305 K CB 1.463 33.871 32.500 -0.153 0.000 1.100 305 K HN 0.856 nan 8.250 nan 0.000 0.438 306 L N 3.982 125.226 121.223 0.035 0.000 2.346 306 L HA 0.568 4.909 4.340 0.002 0.000 0.274 306 L C -0.858 175.994 176.870 -0.029 0.000 1.007 306 L CA -1.364 53.542 54.840 0.109 0.000 0.818 306 L CB 2.107 44.322 42.059 0.260 0.000 1.284 306 L HN 0.311 nan 8.230 nan 0.000 0.424 307 V N 1.374 121.183 119.914 -0.174 0.000 2.487 307 V HA 0.553 4.674 4.120 0.002 0.000 0.298 307 V C -0.362 175.518 176.094 -0.356 0.000 1.028 307 V CA -0.352 61.766 62.300 -0.303 0.000 0.860 307 V CB 1.816 33.425 31.823 -0.358 0.000 0.991 307 V HN 0.780 nan 8.190 nan 0.000 0.427 308 S N 4.003 119.513 115.700 -0.318 0.000 2.575 308 S HA 0.662 5.133 4.470 0.002 0.000 0.278 308 S C -1.501 172.940 174.600 -0.265 0.000 1.139 308 S CA -0.557 57.520 58.200 -0.205 0.000 0.954 308 S CB 0.832 64.035 63.200 0.005 0.000 1.054 308 S HN 0.541 nan 8.310 nan 0.000 0.483 309 W N 3.988 125.164 121.300 -0.206 0.000 2.375 309 W HA 0.640 5.301 4.660 0.001 0.000 0.336 309 W C -0.539 175.943 176.519 -0.061 0.000 1.160 309 W CA -0.355 56.814 57.345 -0.294 0.000 1.266 309 W CB 0.819 29.650 29.460 -1.049 0.000 1.195 309 W HN 0.658 nan 8.180 nan 0.000 0.599 310 Y N -0.582 119.744 120.300 0.044 0.000 2.442 310 Y HA 0.277 4.827 4.550 0.002 0.000 0.330 310 Y C -1.031 174.925 175.900 0.094 0.000 1.100 310 Y CA -2.496 55.632 58.100 0.048 0.000 1.034 310 Y CB 0.516 39.000 38.460 0.040 0.000 1.285 310 Y HN 0.339 nan 8.280 nan 0.000 0.440 311 D N 3.899 124.397 120.400 0.164 0.000 2.359 311 D HA 0.024 4.665 4.640 0.002 0.000 0.250 311 D C 0.837 177.220 176.300 0.137 0.000 1.264 311 D CA 0.159 54.226 54.000 0.112 0.000 0.911 311 D CB 0.441 41.346 40.800 0.175 0.000 1.056 311 D HN 0.815 nan 8.370 nan 0.000 0.499 312 N N 3.405 122.107 118.700 0.004 0.000 2.258 312 N HA -0.220 4.521 4.740 0.002 0.000 0.187 312 N C 0.800 176.417 175.510 0.179 0.000 1.012 312 N CA 1.053 54.179 53.050 0.126 0.000 0.870 312 N CB 0.060 38.531 38.487 -0.026 0.000 0.977 312 N HN 0.565 nan 8.380 nan 0.000 0.434 313 E N 0.184 120.480 120.200 0.160 0.000 2.030 313 E HA -0.002 4.349 4.350 0.002 0.000 0.189 313 E C 1.675 178.371 176.600 0.160 0.000 0.974 313 E CA 1.353 57.858 56.400 0.175 0.000 0.807 313 E CB -0.009 29.825 29.700 0.223 0.000 0.771 313 E HN 0.355 nan 8.360 nan 0.000 0.451 314 T N 0.283 114.909 114.554 0.119 0.000 2.894 314 T HA -0.032 4.319 4.350 0.002 0.000 0.258 314 T C 1.894 176.653 174.700 0.098 0.000 1.043 314 T CA 0.965 63.091 62.100 0.044 0.000 1.141 314 T CB -0.447 68.413 68.868 -0.014 0.000 0.873 314 T HN 0.295 nan 8.240 nan 0.000 0.449 315 G N 0.274 109.166 108.800 0.154 0.000 2.433 315 G HA2 -0.252 3.709 3.960 0.002 0.000 0.216 315 G HA3 -0.252 3.709 3.960 0.002 0.000 0.216 315 G C 1.380 176.374 174.900 0.157 0.000 1.186 315 G CA 0.775 45.967 45.100 0.154 0.000 0.779 315 G HN 0.494 nan 8.290 nan 0.000 0.543 316 Y N 1.930 122.296 120.300 0.109 0.000 2.128 316 Y HA -0.178 4.373 4.550 0.002 0.000 0.284 316 Y C 3.212 179.160 175.900 0.080 0.000 1.154 316 Y CA 2.033 60.193 58.100 0.101 0.000 1.149 316 Y CB -0.218 38.318 38.460 0.127 0.000 0.976 316 Y HN 0.232 nan 8.280 nan 0.000 0.505 317 S N 0.421 116.237 115.700 0.193 0.000 2.383 317 S HA -0.215 4.256 4.470 0.002 0.000 0.229 317 S C 1.775 176.377 174.600 0.004 0.000 1.030 317 S CA 1.347 59.605 58.200 0.096 0.000 1.002 317 S CB -0.424 62.838 63.200 0.104 0.000 0.829 317 S HN 0.570 nan 8.310 nan 0.000 0.467 318 N N 0.741 119.444 118.700 0.006 0.000 2.188 318 N HA -0.043 4.698 4.740 0.002 0.000 0.184 318 N C 1.481 176.971 175.510 -0.033 0.000 1.018 318 N CA 0.990 54.034 53.050 -0.010 0.000 0.858 318 N CB -0.085 38.404 38.487 0.003 0.000 0.989 318 N HN 0.194 nan 8.380 nan 0.000 0.426 319 K N 0.684 121.041 120.400 -0.071 0.000 2.296 319 K HA 0.074 4.395 4.320 0.002 0.000 0.200 319 K C 1.930 178.487 176.600 -0.073 0.000 1.048 319 K CA 0.091 56.336 56.287 -0.071 0.000 0.966 319 K CB -0.353 32.080 32.500 -0.112 0.000 0.754 319 K HN -0.057 nan 8.250 nan 0.000 0.466 320 V N 0.944 120.739 119.914 -0.200 0.000 2.332 320 V HA -0.244 3.877 4.120 0.002 0.000 0.248 320 V C 2.025 178.076 176.094 -0.072 0.000 1.055 320 V CA 1.620 63.824 62.300 -0.159 0.000 1.038 320 V CB -0.395 31.345 31.823 -0.138 0.000 0.651 320 V HN 0.213 nan 8.190 nan 0.000 0.450 321 L N -0.441 120.754 121.223 -0.046 0.000 2.056 321 L HA -0.142 4.199 4.340 0.002 0.000 0.207 321 L C 2.380 179.245 176.870 -0.008 0.000 1.078 321 L CA 1.412 56.232 54.840 -0.033 0.000 0.749 321 L CB -0.750 41.292 42.059 -0.028 0.000 0.901 321 L HN 0.305 nan 8.230 nan 0.000 0.433 322 D N 0.106 120.530 120.400 0.039 0.000 2.104 322 D HA -0.216 4.425 4.640 0.002 0.000 0.194 322 D C 2.078 178.491 176.300 0.189 0.000 0.994 322 D CA 1.208 55.291 54.000 0.140 0.000 0.830 322 D CB -0.249 40.651 40.800 0.167 0.000 0.959 322 D HN 0.104 nan 8.370 nan 0.000 0.452 323 L N 0.940 122.225 121.223 0.103 0.000 2.042 323 L HA -0.113 4.228 4.340 0.002 0.000 0.210 323 L C 2.191 178.876 176.870 -0.308 0.000 1.076 323 L CA 1.255 55.895 54.840 -0.334 0.000 0.749 323 L CB -0.570 41.302 42.059 -0.313 0.000 0.893 323 L HN 0.032 nan 8.230 nan 0.000 0.432 324 I N -0.668 119.795 120.570 -0.179 0.000 2.163 324 I HA -0.347 3.824 4.170 0.002 0.000 0.243 324 I C 2.582 178.606 176.117 -0.156 0.000 1.085 324 I CA 1.331 62.528 61.300 -0.173 0.000 1.347 324 I CB -0.688 37.239 38.000 -0.123 0.000 1.044 324 I HN 0.355 nan 8.210 nan 0.000 0.408 325 A N 0.073 122.837 122.820 -0.093 0.000 1.883 325 A HA -0.326 3.995 4.320 0.002 0.000 0.217 325 A C 2.189 179.721 177.584 -0.088 0.000 1.186 325 A CA 2.313 54.311 52.037 -0.065 0.000 0.624 325 A CB -1.085 17.908 19.000 -0.011 0.000 0.822 325 A HN 0.565 nan 8.150 nan 0.000 0.444 326 H N 0.641 119.593 119.070 -0.196 0.000 2.321 326 H HA -0.083 4.475 4.556 0.003 0.000 0.300 326 H C 1.784 176.895 175.328 -0.360 0.000 1.087 326 H CA 1.993 57.890 56.048 -0.252 0.000 1.319 326 H CB -0.330 29.216 29.762 -0.359 0.000 1.379 326 H HN 0.554 nan 8.280 nan 0.000 0.501 327 I N -1.851 118.384 120.570 -0.558 0.000 3.001 327 I HA -0.021 4.150 4.170 0.002 0.000 0.268 327 I C 1.195 177.153 176.117 -0.264 0.000 1.267 327 I CA 1.258 62.162 61.300 -0.661 0.000 1.472 327 I CB -0.030 37.439 38.000 -0.885 0.000 1.089 327 I HN 0.068 nan 8.210 nan 0.000 0.468 328 S N 0.275 115.842 115.700 -0.222 0.000 2.535 328 S HA 0.180 4.651 4.470 0.002 0.000 0.214 328 S C 0.863 175.393 174.600 -0.116 0.000 0.980 328 S CA -0.258 57.861 58.200 -0.134 0.000 0.907 328 S CB -0.031 63.100 63.200 -0.115 0.000 0.790 328 S HN 0.398 nan 8.310 nan 0.000 0.510 329 K N 0.000 120.304 120.400 -0.160 0.000 2.780 329 K HA 0.000 4.321 4.320 0.002 0.000 0.191 329 K CA 0.000 56.209 56.287 -0.131 0.000 0.838 329 K CB 0.000 32.392 32.500 -0.179 0.000 1.064 329 K HN 0.000 nan 8.250 nan 0.000 0.543