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 3fz0_1_A DATA FIRST_RESID 2 DATA SEQUENCE VHRKLIIDTD CGGDDAIAIM LAMTQPDVEV IAITVVWGNV EVNQGMENIG DATA SEQUENCE KLLDLYDADI PFFRGAEGPL VGERETVQWG GFGSDGFGDA GFPPSQRVAL DATA SEQUENCE QPKRHAALEI LKILEEAEPS DDVVYQLVAL GPLTNVALAL RLNPDLFSKL DATA SEQUENCE GTDTIPGIVI MNGTSESKGN SNMAAEFNSH CDPEAGVVVL QHKGWKCPVQ DATA SEQUENCE LVNWEVTVNS PMTWGFYDKL VNRXXXXXXX XXXXQNKWQE FIEKLFQRLE DATA SEQUENCE AFTRXXXXXX XXXXXXXXXX XXVTCVVPDA VAVLVAIRPE SVLDSFLTYV DATA SEQUENCE TVELHGRETR GATCIDWYGT EQSMAKKGRW RNCNVITKVD NEMFLKALRD DATA SEQUENCE IVEYVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.101 176.094 0.011 0.000 1.182 2 V CA 0.000 62.310 62.300 0.018 0.000 1.235 2 V CB 0.000 31.829 31.823 0.010 0.000 1.184 3 H N 3.967 123.009 119.070 -0.046 0.000 2.690 3 H HA 0.615 5.170 4.556 -0.001 0.000 0.314 3 H C 0.279 175.545 175.328 -0.103 0.000 1.069 3 H CA -0.046 55.962 56.048 -0.067 0.000 1.436 3 H CB 0.766 30.487 29.762 -0.070 0.000 1.462 3 H HN 0.594 nan 8.280 nan 0.000 0.511 4 R N 3.813 124.286 120.500 -0.045 0.000 2.407 4 R HA 0.290 4.629 4.340 -0.002 0.000 0.303 4 R C -0.550 175.760 176.300 0.018 0.000 0.981 4 R CA -1.046 55.036 56.100 -0.029 0.000 0.905 4 R CB 1.019 31.276 30.300 -0.071 0.000 1.099 4 R HN 0.479 nan 8.270 nan 0.000 0.459 5 K N 4.512 124.839 120.400 -0.121 0.000 2.367 5 K HA 0.365 4.684 4.320 -0.002 0.000 0.263 5 K C -0.591 175.982 176.600 -0.045 0.000 1.000 5 K CA -0.324 55.872 56.287 -0.152 0.000 0.891 5 K CB 1.359 33.562 32.500 -0.495 0.000 1.117 5 K HN 0.453 nan 8.250 nan 0.000 0.443 6 L N 3.956 125.184 121.223 0.007 0.000 2.325 6 L HA 0.578 4.917 4.340 -0.002 0.000 0.278 6 L C 0.250 177.165 176.870 0.075 0.000 1.023 6 L CA -1.082 53.783 54.840 0.042 0.000 0.811 6 L CB 1.055 43.122 42.059 0.013 0.000 1.249 6 L HN 0.366 nan 8.230 nan 0.000 0.431 7 I N 3.504 124.131 120.570 0.095 0.000 2.336 7 I HA 0.376 4.545 4.170 -0.002 0.000 0.292 7 I C -0.334 175.833 176.117 0.083 0.000 0.991 7 I CA -0.219 61.141 61.300 0.099 0.000 1.227 7 I CB 1.672 39.733 38.000 0.101 0.000 1.366 7 I HN 0.415 nan 8.210 nan 0.000 0.466 8 I N 5.310 125.929 120.570 0.083 0.000 2.382 8 I HA 0.227 4.396 4.170 -0.002 0.000 0.286 8 I C -0.650 175.516 176.117 0.082 0.000 1.002 8 I CA -0.338 61.001 61.300 0.066 0.000 1.135 8 I CB 1.621 39.645 38.000 0.040 0.000 1.288 8 I HN 0.547 nan 8.210 nan 0.000 0.448 9 D N 4.370 124.814 120.400 0.074 0.000 2.233 9 D HA 0.475 5.114 4.640 -0.002 0.000 0.240 9 D C -0.643 175.688 176.300 0.052 0.000 1.074 9 D CA 0.063 54.109 54.000 0.077 0.000 0.838 9 D CB 1.260 42.109 40.800 0.081 0.000 1.124 9 D HN 0.440 nan 8.370 nan 0.000 0.475 10 T N 1.646 116.232 114.554 0.052 0.000 2.923 10 T HA 0.228 4.577 4.350 -0.002 0.000 0.311 10 T C -0.664 174.054 174.700 0.029 0.000 1.183 10 T CA -0.787 61.336 62.100 0.039 0.000 1.020 10 T CB 1.151 70.049 68.868 0.049 0.000 1.165 10 T HN 0.422 nan 8.240 nan 0.000 0.482 11 D N 1.221 121.633 120.400 0.020 0.000 2.342 11 D HA 0.131 4.770 4.640 -0.002 0.000 0.221 11 D C 0.806 177.139 176.300 0.055 0.000 1.101 11 D CA -0.131 53.885 54.000 0.027 0.000 0.837 11 D CB -1.227 39.573 40.800 -0.001 0.000 0.938 11 D HN 0.696 nan 8.370 nan 0.000 0.508 12 C N -0.439 118.894 119.300 0.055 0.000 4.497 12 C HA 0.033 4.493 4.460 -0.002 0.000 0.292 12 C C 1.301 176.371 174.990 0.134 0.000 1.366 12 C CA -0.203 58.847 59.018 0.054 0.000 1.987 12 C CB -2.398 25.313 27.740 -0.049 0.000 1.241 12 C HN 0.623 nan 8.230 nan 0.000 0.788 13 G N 0.070 108.943 108.800 0.122 0.000 2.531 13 G HA2 0.535 4.494 3.960 -0.002 0.000 0.281 13 G HA3 0.535 4.494 3.960 -0.002 0.000 0.281 13 G C 1.014 175.806 174.900 -0.181 0.000 1.382 13 G CA 0.248 45.381 45.100 0.054 0.000 1.045 13 G HN 0.846 nan 8.290 nan 0.000 0.533 14 G N -0.116 108.035 108.800 -1.081 0.000 2.402 14 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.216 14 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.216 14 G C 1.321 175.816 174.900 -0.674 0.000 1.162 14 G CA 1.593 45.740 45.100 -1.589 0.000 0.777 14 G HN 0.653 nan 8.290 nan 0.000 0.539 15 D N 1.158 121.285 120.400 -0.455 0.000 2.224 15 D HA -0.059 4.580 4.640 -0.002 0.000 0.205 15 D C 1.389 177.746 176.300 0.095 0.000 0.965 15 D CA 1.158 55.217 54.000 0.097 0.000 0.852 15 D CB -0.628 40.325 40.800 0.255 0.000 0.947 15 D HN 0.286 nan 8.370 nan 0.000 0.494 16 D N 1.570 121.993 120.400 0.038 0.000 2.123 16 D HA -0.091 4.548 4.640 -0.002 0.000 0.196 16 D C 2.243 178.612 176.300 0.115 0.000 0.992 16 D CA 2.177 56.226 54.000 0.082 0.000 0.833 16 D CB -0.234 40.618 40.800 0.087 0.000 0.954 16 D HN 0.350 nan 8.370 nan 0.000 0.455 17 A N 0.779 123.689 122.820 0.150 0.000 1.877 17 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 17 A C 2.071 179.757 177.584 0.169 0.000 1.186 17 A CA 0.946 53.104 52.037 0.203 0.000 0.620 17 A CB -0.565 18.561 19.000 0.210 0.000 0.822 17 A HN 0.109 nan 8.150 nan 0.000 0.443 18 I N 0.168 120.853 120.570 0.192 0.000 2.208 18 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 18 I C 2.933 179.111 176.117 0.103 0.000 1.097 18 I CA 1.433 62.836 61.300 0.171 0.000 1.363 18 I CB -1.705 36.434 38.000 0.230 0.000 1.051 18 I HN 0.369 nan 8.210 nan 0.000 0.413 19 A N 0.959 123.846 122.820 0.111 0.000 1.908 19 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 19 A C 2.386 179.975 177.584 0.010 0.000 1.181 19 A CA 1.563 53.644 52.037 0.073 0.000 0.627 19 A CB -0.774 18.275 19.000 0.081 0.000 0.818 19 A HN 0.397 nan 8.150 nan 0.000 0.445 20 I N -0.881 119.689 120.570 0.001 0.000 2.353 20 I HA -0.258 3.911 4.170 -0.002 0.000 0.248 20 I C 2.646 178.663 176.117 -0.167 0.000 1.119 20 I CA 1.262 62.521 61.300 -0.069 0.000 1.417 20 I CB -0.282 37.689 38.000 -0.049 0.000 1.078 20 I HN 0.323 nan 8.210 nan 0.000 0.421 21 M N -0.036 119.492 119.600 -0.119 0.000 2.159 21 M HA -0.229 4.250 4.480 -0.002 0.000 0.263 21 M C 2.390 178.552 176.300 -0.229 0.000 1.063 21 M CA 1.796 56.985 55.300 -0.186 0.000 1.110 21 M CB -0.330 32.273 32.600 0.005 0.000 1.374 21 M HN 0.300 nan 8.290 nan 0.000 0.411 22 L N 0.140 121.282 121.223 -0.135 0.000 1.994 22 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 22 L C 2.708 179.474 176.870 -0.172 0.000 1.071 22 L CA 1.509 56.270 54.840 -0.132 0.000 0.745 22 L CB -0.406 41.625 42.059 -0.048 0.000 0.892 22 L HN 0.277 nan 8.230 nan 0.000 0.431 23 A N -0.401 122.328 122.820 -0.152 0.000 1.908 23 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 23 A C 2.175 179.616 177.584 -0.239 0.000 1.181 23 A CA 2.156 54.097 52.037 -0.158 0.000 0.627 23 A CB -0.571 18.358 19.000 -0.118 0.000 0.818 23 A HN 0.544 nan 8.150 nan 0.000 0.445 24 M N -0.103 119.285 119.600 -0.353 0.000 2.619 24 M HA -0.047 4.432 4.480 -0.002 0.000 0.251 24 M C 1.264 177.183 176.300 -0.636 0.000 1.106 24 M CA 1.443 56.450 55.300 -0.488 0.000 1.086 24 M CB -0.078 32.079 32.600 -0.738 0.000 1.465 24 M HN 0.637 nan 8.290 nan 0.000 0.506 25 T N -3.972 110.229 114.554 -0.589 0.000 3.132 25 T HA 0.232 4.581 4.350 -0.002 0.000 0.274 25 T C 0.112 174.632 174.700 -0.300 0.000 1.011 25 T CA -0.395 61.270 62.100 -0.726 0.000 0.899 25 T CB 0.265 68.706 68.868 -0.711 0.000 1.089 25 T HN 0.052 nan 8.240 nan 0.000 0.543 26 Q N 3.058 122.725 119.800 -0.223 0.000 2.256 26 Q HA 0.533 4.872 4.340 -0.002 0.000 0.257 26 Q C -2.686 173.250 176.000 -0.107 0.000 0.936 26 Q CA -2.255 53.470 55.803 -0.131 0.000 0.903 26 Q CB 1.639 30.302 28.738 -0.125 0.000 1.263 26 Q HN 0.158 nan 8.270 nan 0.000 0.440 27 P HA 0.130 nan 4.420 nan 0.000 0.274 27 P C -0.823 176.387 177.300 -0.150 0.000 1.237 27 P CA 0.050 63.104 63.100 -0.077 0.000 0.793 27 P CB 0.595 32.272 31.700 -0.039 0.000 0.977 28 D N -1.878 118.386 120.400 -0.228 0.000 3.012 28 D HA -0.106 4.533 4.640 -0.002 0.000 0.222 28 D C -0.421 175.538 176.300 -0.568 0.000 1.167 28 D CA 0.792 54.537 54.000 -0.425 0.000 0.854 28 D CB -1.541 39.121 40.800 -0.229 0.000 1.107 28 D HN 0.130 nan 8.370 nan 0.000 0.421 29 V N 0.398 120.064 119.914 -0.413 0.000 2.604 29 V HA 0.506 4.625 4.120 -0.002 0.000 0.305 29 V C 0.170 176.155 176.094 -0.182 0.000 1.043 29 V CA -0.619 61.508 62.300 -0.289 0.000 0.888 29 V CB 2.701 34.420 31.823 -0.173 0.000 0.995 29 V HN 0.047 nan 8.190 nan 0.000 0.429 30 E N 2.826 122.998 120.200 -0.046 0.000 2.260 30 E HA 0.482 4.831 4.350 -0.002 0.000 0.266 30 E C -1.659 174.947 176.600 0.010 0.000 0.887 30 E CA -0.528 55.901 56.400 0.047 0.000 0.777 30 E CB 2.292 32.133 29.700 0.235 0.000 1.205 30 E HN 0.477 nan 8.360 nan 0.000 0.414 31 V N 7.081 126.982 119.914 -0.022 0.000 2.427 31 V HA 0.073 4.192 4.120 -0.002 0.000 0.268 31 V C 1.278 177.393 176.094 0.035 0.000 1.046 31 V CA 0.269 62.565 62.300 -0.007 0.000 0.970 31 V CB 0.434 32.229 31.823 -0.046 0.000 1.001 31 V HN 0.682 nan 8.190 nan 0.000 0.476 32 I N 2.194 122.804 120.570 0.067 0.000 3.854 32 I HA 0.697 4.866 4.170 -0.002 0.000 0.312 32 I C 0.739 176.944 176.117 0.146 0.000 1.273 32 I CA 0.297 61.656 61.300 0.098 0.000 1.298 32 I CB 0.361 38.425 38.000 0.107 0.000 1.071 32 I HN 0.534 nan 8.210 nan 0.000 0.428 33 A N 1.258 124.172 122.820 0.157 0.000 2.604 33 A HA 0.789 5.108 4.320 -0.002 0.000 0.295 33 A C -1.352 176.360 177.584 0.214 0.000 1.067 33 A CA -0.427 51.757 52.037 0.244 0.000 0.683 33 A CB 1.271 20.428 19.000 0.263 0.000 1.281 33 A HN 0.204 nan 8.150 nan 0.000 0.407 34 I N 2.000 122.741 120.570 0.285 0.000 2.410 34 I HA 0.428 4.598 4.170 -0.002 0.000 0.286 34 I C 0.037 176.346 176.117 0.320 0.000 1.009 34 I CA -0.395 61.041 61.300 0.226 0.000 1.111 34 I CB 2.383 40.469 38.000 0.143 0.000 1.262 34 I HN 0.732 nan 8.210 nan 0.000 0.443 35 T N 3.418 118.115 114.554 0.238 0.000 2.771 35 T HA 0.647 4.996 4.350 -0.002 0.000 0.281 35 T C -0.375 174.425 174.700 0.166 0.000 0.982 35 T CA -0.726 61.516 62.100 0.235 0.000 0.978 35 T CB 1.634 70.605 68.868 0.172 0.000 0.930 35 T HN 0.146 nan 8.240 nan 0.000 0.447 36 V N 3.918 123.930 119.914 0.164 0.000 2.481 36 V HA 0.682 4.801 4.120 -0.002 0.000 0.286 36 V C 0.024 176.176 176.094 0.097 0.000 1.042 36 V CA -0.657 61.714 62.300 0.119 0.000 0.928 36 V CB 1.472 33.373 31.823 0.130 0.000 0.986 36 V HN 0.877 nan 8.190 nan 0.000 0.462 37 V N 5.265 125.226 119.914 0.078 0.000 2.962 37 V HA 0.611 4.730 4.120 -0.002 0.000 0.313 37 V C -0.658 175.480 176.094 0.073 0.000 1.099 37 V CA -0.813 61.536 62.300 0.082 0.000 0.971 37 V CB 2.078 33.901 31.823 0.001 0.000 1.028 37 V HN 1.005 nan 8.190 nan 0.000 0.430 38 W N 5.286 126.621 121.300 0.058 0.000 2.089 38 W HA 0.614 5.273 4.660 -0.001 0.000 0.355 38 W C 0.176 176.753 176.519 0.096 0.000 1.305 38 W CA 0.619 58.005 57.345 0.068 0.000 1.281 38 W CB -0.383 29.106 29.460 0.049 0.000 1.183 38 W HN 1.087 nan 8.180 nan 0.000 0.604 39 G N 0.826 109.675 108.800 0.082 0.000 2.168 39 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.066 39 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.066 39 G C 0.575 175.708 174.900 0.388 0.000 0.769 39 G CA -0.024 45.037 45.100 -0.066 0.000 1.176 39 G HN 0.445 nan 8.290 nan 0.000 0.423 40 N N 0.694 119.582 118.700 0.313 0.000 2.409 40 N HA 0.084 4.823 4.740 -0.002 0.000 0.179 40 N C 0.765 176.402 175.510 0.212 0.000 1.032 40 N CA 1.630 54.812 53.050 0.221 0.000 0.898 40 N CB 0.607 39.146 38.487 0.087 0.000 0.971 40 N HN 0.867 nan 8.380 nan 0.000 0.441 41 V N -1.856 118.175 119.914 0.196 0.000 3.078 41 V HA 0.505 4.624 4.120 -0.002 0.000 0.311 41 V C -0.605 175.601 176.094 0.188 0.000 1.138 41 V CA -1.215 61.188 62.300 0.171 0.000 1.007 41 V CB 2.044 33.941 31.823 0.123 0.000 1.045 41 V HN -0.181 nan 8.190 nan 0.000 0.432 42 E N 1.311 121.611 120.200 0.168 0.000 2.415 42 E HA 0.270 4.619 4.350 -0.002 0.000 0.262 42 E C 0.933 177.615 176.600 0.137 0.000 1.038 42 E CA 0.132 56.632 56.400 0.166 0.000 0.921 42 E CB 1.243 31.015 29.700 0.120 0.000 0.950 42 E HN 0.507 nan 8.360 nan 0.000 0.438 43 V N 2.660 122.664 119.914 0.150 0.000 2.317 43 V HA -0.346 3.773 4.120 -0.002 0.000 0.251 43 V C 1.627 177.770 176.094 0.081 0.000 1.065 43 V CA 2.032 64.402 62.300 0.117 0.000 1.049 43 V CB -0.475 31.417 31.823 0.115 0.000 0.651 43 V HN 0.616 nan 8.190 nan 0.000 0.450 44 N N -0.290 118.453 118.700 0.071 0.000 2.120 44 N HA -0.195 4.544 4.740 -0.002 0.000 0.188 44 N C 1.908 177.447 175.510 0.049 0.000 1.024 44 N CA 1.602 54.686 53.050 0.056 0.000 0.852 44 N CB -0.371 38.146 38.487 0.050 0.000 1.003 44 N HN 0.533 nan 8.380 nan 0.000 0.424 45 Q N 0.594 120.423 119.800 0.048 0.000 2.084 45 Q HA 0.007 4.346 4.340 -0.002 0.000 0.202 45 Q C 1.945 177.930 176.000 -0.024 0.000 0.978 45 Q CA 1.868 57.686 55.803 0.025 0.000 0.844 45 Q CB -0.944 27.821 28.738 0.045 0.000 0.898 45 Q HN 0.361 nan 8.270 nan 0.000 0.426 46 G N 0.406 109.206 108.800 -0.000 0.000 2.491 46 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 46 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 46 G C 1.325 176.198 174.900 -0.044 0.000 1.180 46 G CA 1.327 46.407 45.100 -0.034 0.000 0.774 46 G HN 0.299 nan 8.290 nan 0.000 0.562 47 M N 0.615 120.245 119.600 0.050 0.000 2.106 47 M HA -0.070 4.409 4.480 -0.002 0.000 0.259 47 M C 2.435 178.788 176.300 0.089 0.000 1.068 47 M CA 1.146 56.537 55.300 0.152 0.000 1.100 47 M CB -1.079 31.623 32.600 0.170 0.000 1.351 47 M HN 0.225 nan 8.290 nan 0.000 0.404 48 E N 0.365 120.574 120.200 0.015 0.000 2.077 48 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 48 E C 1.760 178.274 176.600 -0.142 0.000 0.989 48 E CA 1.015 57.409 56.400 -0.011 0.000 0.800 48 E CB -0.622 29.083 29.700 0.009 0.000 0.746 48 E HN 0.532 nan 8.360 nan 0.000 0.452 49 N N 1.008 119.499 118.700 -0.348 0.000 2.058 49 N HA -0.120 4.619 4.740 -0.002 0.000 0.191 49 N C 1.888 177.069 175.510 -0.550 0.000 1.037 49 N CA 0.781 53.317 53.050 -0.857 0.000 0.848 49 N CB -0.368 37.243 38.487 -1.459 0.000 1.021 49 N HN 0.138 nan 8.380 nan 0.000 0.422 50 I N 0.879 121.204 120.570 -0.408 0.000 2.208 50 I HA -0.136 4.033 4.170 -0.002 0.000 0.245 50 I C 2.359 178.134 176.117 -0.571 0.000 1.097 50 I CA 1.149 62.179 61.300 -0.449 0.000 1.363 50 I CB -1.806 35.845 38.000 -0.581 0.000 1.051 50 I HN 0.129 nan 8.210 nan 0.000 0.413 51 G N 1.059 109.558 108.800 -0.501 0.000 2.421 51 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.216 51 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.216 51 G C 1.802 176.645 174.900 -0.095 0.000 1.171 51 G CA 0.561 45.507 45.100 -0.256 0.000 0.775 51 G HN 0.353 nan 8.290 nan 0.000 0.543 52 K N -0.396 119.985 120.400 -0.031 0.000 2.097 52 K HA -0.009 4.310 4.320 -0.002 0.000 0.206 52 K C 2.327 178.939 176.600 0.021 0.000 1.049 52 K CA 0.957 57.280 56.287 0.059 0.000 0.933 52 K CB -0.265 32.344 32.500 0.182 0.000 0.717 52 K HN 0.279 nan 8.250 nan 0.000 0.442 53 L N 1.196 122.451 121.223 0.054 0.000 2.056 53 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 53 L C 1.749 178.599 176.870 -0.032 0.000 1.078 53 L CA 1.536 56.367 54.840 -0.015 0.000 0.749 53 L CB -0.199 41.950 42.059 0.151 0.000 0.901 53 L HN 0.116 nan 8.230 nan 0.000 0.433 54 L N -0.930 120.251 121.223 -0.069 0.000 2.217 54 L HA -0.115 4.224 4.340 -0.002 0.000 0.211 54 L C 2.126 179.023 176.870 0.046 0.000 1.107 54 L CA 0.631 55.464 54.840 -0.011 0.000 0.783 54 L CB -0.825 41.171 42.059 -0.105 0.000 0.919 54 L HN 0.234 nan 8.230 nan 0.000 0.442 55 D N 0.489 120.891 120.400 0.003 0.000 2.104 55 D HA -0.211 4.428 4.640 -0.002 0.000 0.194 55 D C 2.110 178.396 176.300 -0.024 0.000 0.994 55 D CA 1.137 55.142 54.000 0.009 0.000 0.830 55 D CB -0.189 40.617 40.800 0.011 0.000 0.959 55 D HN 0.106 nan 8.370 nan 0.000 0.452 56 L N -0.200 120.960 121.223 -0.105 0.000 2.051 56 L HA -0.236 4.103 4.340 -0.002 0.000 0.214 56 L C 1.853 178.620 176.870 -0.172 0.000 1.076 56 L CA 1.726 56.421 54.840 -0.242 0.000 0.758 56 L CB -0.578 41.177 42.059 -0.506 0.000 0.890 56 L HN 0.116 nan 8.230 nan 0.000 0.433 57 Y N -0.851 119.485 120.300 0.060 0.000 2.500 57 Y HA 0.045 4.594 4.550 -0.002 0.000 0.270 57 Y C 1.037 177.009 175.900 0.121 0.000 1.134 57 Y CA 0.333 58.545 58.100 0.187 0.000 1.293 57 Y CB 0.045 38.569 38.460 0.106 0.000 1.063 57 Y HN 0.211 nan 8.280 nan 0.000 0.534 58 D N -0.129 120.371 120.400 0.168 0.000 2.911 58 D HA -0.171 4.468 4.640 -0.002 0.000 0.227 58 D C 0.126 176.506 176.300 0.133 0.000 1.164 58 D CA 0.790 54.862 54.000 0.120 0.000 0.782 58 D CB -0.889 39.969 40.800 0.098 0.000 1.094 58 D HN 0.305 nan 8.370 nan 0.000 0.425 59 A N 0.435 123.344 122.820 0.148 0.000 2.327 59 A HA 0.313 4.632 4.320 -0.002 0.000 0.283 59 A C 0.812 178.450 177.584 0.091 0.000 1.127 59 A CA -0.248 51.855 52.037 0.110 0.000 0.810 59 A CB 0.672 19.714 19.000 0.070 0.000 1.066 59 A HN -0.023 nan 8.150 nan 0.000 0.492 60 D N 1.856 122.306 120.400 0.084 0.000 2.395 60 D HA 0.150 4.789 4.640 -0.002 0.000 0.226 60 D C 0.129 176.485 176.300 0.094 0.000 1.146 60 D CA 0.284 54.335 54.000 0.086 0.000 0.830 60 D CB -0.059 40.782 40.800 0.068 0.000 0.958 60 D HN 0.543 nan 8.370 nan 0.000 0.501 61 I N 3.208 123.836 120.570 0.098 0.000 2.668 61 I HA -0.004 4.165 4.170 -0.002 0.000 0.285 61 I C -1.827 174.399 176.117 0.182 0.000 1.168 61 I CA -1.130 60.239 61.300 0.114 0.000 1.424 61 I CB 0.211 38.255 38.000 0.074 0.000 1.377 61 I HN -0.226 nan 8.210 nan 0.000 0.560 62 P HA 0.233 nan 4.420 nan 0.000 0.279 62 P C -1.109 176.199 177.300 0.014 0.000 1.239 62 P CA -0.090 63.004 63.100 -0.009 0.000 0.789 62 P CB 0.574 32.274 31.700 -0.000 0.000 0.933 63 F N 0.385 120.038 119.950 -0.496 0.000 2.576 63 F HA 0.780 5.306 4.527 -0.001 0.000 0.313 63 F C -1.301 174.136 175.800 -0.606 0.000 1.078 63 F CA -1.334 56.464 58.000 -0.337 0.000 0.921 63 F CB 1.459 40.390 39.000 -0.114 0.000 1.232 63 F HN 0.022 nan 8.300 nan 0.000 0.459 64 F N 0.728 120.727 119.950 0.082 0.000 2.556 64 F HA 0.577 5.103 4.527 -0.002 0.000 0.314 64 F C -0.077 175.722 175.800 -0.001 0.000 1.106 64 F CA -1.161 56.830 58.000 -0.015 0.000 0.911 64 F CB 2.164 41.165 39.000 0.001 0.000 1.190 64 F HN 0.395 nan 8.300 nan 0.000 0.448 65 R N 1.478 122.039 120.500 0.102 0.000 2.370 65 R HA 0.468 4.807 4.340 -0.002 0.000 0.309 65 R C 0.465 176.678 176.300 -0.145 0.000 1.059 65 R CA -0.095 56.011 56.100 0.010 0.000 0.981 65 R CB 0.358 30.648 30.300 -0.017 0.000 0.972 65 R HN 0.904 nan 8.270 nan 0.000 0.437 66 G N 1.312 110.024 108.800 -0.147 0.000 3.008 66 G HA2 0.525 4.484 3.960 -0.002 0.000 0.181 66 G HA3 0.525 4.484 3.960 -0.002 0.000 0.181 66 G C -0.831 173.959 174.900 -0.182 0.000 1.309 66 G CA -0.657 44.233 45.100 -0.351 0.000 1.009 66 G HN 0.672 nan 8.290 nan 0.000 0.584 67 A N -0.697 122.196 122.820 0.121 0.000 2.488 67 A HA 0.380 4.699 4.320 -0.002 0.000 0.249 67 A C 0.809 178.559 177.584 0.276 0.000 1.083 67 A CA 0.217 52.422 52.037 0.279 0.000 0.768 67 A CB 0.158 19.376 19.000 0.364 0.000 1.017 67 A HN 0.661 nan 8.150 nan 0.000 0.496 68 E N 1.159 121.430 120.200 0.118 0.000 2.435 68 E HA 0.205 4.554 4.350 -0.002 0.000 0.195 68 E C 0.914 177.341 176.600 -0.289 0.000 1.029 68 E CA 0.666 57.089 56.400 0.038 0.000 0.865 68 E CB 0.313 30.017 29.700 0.007 0.000 0.833 68 E HN 0.847 nan 8.360 nan 0.000 0.510 69 G N 0.605 109.057 108.800 -0.580 0.000 2.645 69 G HA2 0.349 4.308 3.960 -0.002 0.000 0.292 69 G HA3 0.349 4.308 3.960 -0.002 0.000 0.292 69 G C -3.009 171.363 174.900 -0.879 0.000 1.415 69 G CA -1.244 43.109 45.100 -1.245 0.000 0.785 69 G HN -0.247 nan 8.290 nan 0.000 0.483 70 P HA 0.147 nan 4.420 nan 0.000 0.271 70 P C 1.154 178.458 177.300 0.006 0.000 1.233 70 P CA -0.593 62.492 63.100 -0.025 0.000 0.789 70 P CB 0.873 32.543 31.700 -0.049 0.000 0.951 71 L N 2.447 123.726 121.223 0.093 0.000 2.043 71 L HA -0.119 4.220 4.340 -0.002 0.000 0.212 71 L C 0.318 177.195 176.870 0.012 0.000 1.075 71 L CA 2.136 57.009 54.840 0.054 0.000 0.752 71 L CB -0.167 41.929 42.059 0.061 0.000 0.891 71 L HN 0.120 nan 8.230 nan 0.000 0.432 72 V N -0.078 119.839 119.914 0.004 0.000 2.488 72 V HA 0.751 4.871 4.120 -0.002 0.000 0.293 72 V C 0.162 176.240 176.094 -0.028 0.000 1.027 72 V CA -0.460 61.835 62.300 -0.008 0.000 0.862 72 V CB 0.395 32.224 31.823 0.011 0.000 1.008 72 V HN 0.564 nan 8.190 nan 0.000 0.428 73 G N 3.892 112.663 108.800 -0.048 0.000 2.756 73 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.678 73 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.678 73 G C -0.669 174.165 174.900 -0.110 0.000 1.349 73 G CA -0.811 44.253 45.100 -0.060 0.000 0.847 73 G HN 0.655 nan 8.290 nan 0.000 0.548 74 E N 0.518 120.655 120.200 -0.106 0.000 2.390 74 E HA 0.298 4.647 4.350 -0.002 0.000 0.261 74 E C 1.332 177.831 176.600 -0.168 0.000 1.076 74 E CA -0.290 56.019 56.400 -0.152 0.000 0.905 74 E CB 0.463 30.097 29.700 -0.109 0.000 0.984 74 E HN 0.820 nan 8.360 nan 0.000 0.427 75 R N 0.871 121.217 120.500 -0.257 0.000 2.583 75 R HA -0.004 4.336 4.340 -0.002 0.000 0.274 75 R C 0.004 176.241 176.300 -0.105 0.000 0.998 75 R CA 0.538 56.508 56.100 -0.216 0.000 1.081 75 R CB 0.144 30.290 30.300 -0.257 0.000 0.940 75 R HN 0.482 nan 8.270 nan 0.000 0.413 76 E N 1.177 121.304 120.200 -0.120 0.000 2.548 76 E HA 0.032 4.381 4.350 -0.002 0.000 0.206 76 E C -0.282 176.193 176.600 -0.208 0.000 1.005 76 E CA 0.051 56.374 56.400 -0.129 0.000 0.951 76 E CB 1.028 30.669 29.700 -0.099 0.000 1.035 76 E HN 0.836 nan 8.360 nan 0.000 0.470 77 T N -2.496 111.964 114.554 -0.157 0.000 2.940 77 T HA 0.595 4.944 4.350 -0.002 0.000 0.288 77 T C -0.027 174.753 174.700 0.133 0.000 1.045 77 T CA -0.748 61.319 62.100 -0.056 0.000 1.018 77 T CB 2.126 70.910 68.868 -0.141 0.000 1.151 77 T HN -0.189 nan 8.240 nan 0.000 0.529 78 V N 1.252 121.307 119.914 0.235 0.000 2.667 78 V HA 0.373 4.492 4.120 -0.002 0.000 0.308 78 V C 0.070 176.362 176.094 0.330 0.000 1.048 78 V CA -0.999 61.439 62.300 0.230 0.000 0.928 78 V CB 1.890 33.810 31.823 0.162 0.000 1.004 78 V HN 0.937 nan 8.190 nan 0.000 0.444 79 Q N 1.916 121.872 119.800 0.259 0.000 2.289 79 Q HA -0.035 4.304 4.340 -0.002 0.000 0.273 79 Q C 0.237 176.342 176.000 0.176 0.000 1.029 79 Q CA 0.037 55.981 55.803 0.236 0.000 0.896 79 Q CB 1.054 29.907 28.738 0.192 0.000 1.182 79 Q HN 0.826 nan 8.270 nan 0.000 0.385 80 W N 3.691 124.919 121.300 -0.120 0.000 2.354 80 W HA -0.096 4.563 4.660 -0.001 0.000 0.315 80 W C 1.289 177.726 176.519 -0.136 0.000 1.206 80 W CA 2.082 59.322 57.345 -0.175 0.000 1.290 80 W CB -0.333 28.944 29.460 -0.305 0.000 1.152 80 W HN 0.903 nan 8.180 nan 0.000 0.489 81 G N -0.924 107.790 108.800 -0.144 0.000 2.143 81 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.249 81 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.249 81 G C 1.187 175.702 174.900 -0.643 0.000 0.981 81 G CA 0.565 45.485 45.100 -0.300 0.000 0.665 81 G HN 0.874 nan 8.290 nan 0.000 0.528 82 G N -0.190 107.794 108.800 -1.360 0.000 2.432 82 G HA2 0.083 4.042 3.960 -0.002 0.000 0.219 82 G HA3 0.083 4.042 3.960 -0.002 0.000 0.219 82 G C 1.262 175.729 174.900 -0.721 0.000 1.135 82 G CA 1.251 45.316 45.100 -1.726 0.000 0.767 82 G HN 0.520 nan 8.290 nan 0.000 0.550 83 F N 1.184 120.969 119.950 -0.275 0.000 2.797 83 F HA 0.392 4.918 4.527 -0.002 0.000 0.302 83 F C 1.575 177.368 175.800 -0.013 0.000 1.130 83 F CA 0.648 58.594 58.000 -0.091 0.000 1.387 83 F CB 0.461 39.445 39.000 -0.026 0.000 1.107 83 F HN 0.404 nan 8.300 nan 0.000 0.577 84 G N -0.104 108.781 108.800 0.142 0.000 2.525 84 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.685 84 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.685 84 G C 0.671 175.639 174.900 0.115 0.000 1.290 84 G CA -0.335 44.852 45.100 0.144 0.000 0.915 84 G HN 0.212 nan 8.290 nan 0.000 0.548 85 S N -0.891 114.865 115.700 0.094 0.000 2.419 85 S HA -0.085 4.384 4.470 -0.002 0.000 0.233 85 S C 1.474 176.134 174.600 0.099 0.000 1.016 85 S CA 2.235 60.482 58.200 0.078 0.000 0.974 85 S CB -0.122 63.113 63.200 0.060 0.000 0.786 85 S HN 1.371 nan 8.310 nan 0.000 0.492 86 D N -0.220 120.256 120.400 0.127 0.000 2.363 86 D HA 0.265 4.904 4.640 -0.002 0.000 0.214 86 D C 1.329 177.749 176.300 0.199 0.000 1.093 86 D CA 0.384 54.470 54.000 0.143 0.000 0.837 86 D CB -0.566 40.319 40.800 0.143 0.000 0.948 86 D HN 0.524 nan 8.370 nan 0.000 0.507 87 G N 0.042 108.980 108.800 0.231 0.000 2.166 87 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.260 87 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.260 87 G C 0.183 175.322 174.900 0.398 0.000 0.986 87 G CA 0.493 45.773 45.100 0.299 0.000 0.683 87 G HN 0.392 nan 8.290 nan 0.000 0.527 88 F N 0.036 120.060 119.950 0.124 0.000 2.856 88 F HA 0.471 4.997 4.527 -0.002 0.000 0.333 88 F C 1.490 177.381 175.800 0.152 0.000 1.200 88 F CA 0.304 58.378 58.000 0.124 0.000 1.128 88 F CB 0.807 39.907 39.000 0.166 0.000 1.172 88 F HN 0.841 nan 8.300 nan 0.000 0.511 89 G N -0.055 108.858 108.800 0.189 0.000 2.176 89 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.232 89 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.232 89 G C 0.076 174.963 174.900 -0.021 0.000 0.986 89 G CA -0.100 45.033 45.100 0.056 0.000 0.643 89 G HN 0.248 nan 8.290 nan 0.000 0.522 90 D N -0.846 119.572 120.400 0.029 0.000 2.755 90 D HA -0.183 4.457 4.640 -0.002 0.000 0.227 90 D C 1.283 177.505 176.300 -0.131 0.000 1.211 90 D CA 1.441 55.428 54.000 -0.020 0.000 0.663 90 D CB -1.333 39.461 40.800 -0.009 0.000 0.983 90 D HN 1.348 nan 8.370 nan 0.000 0.407 91 A N -0.259 122.390 122.820 -0.284 0.000 2.252 91 A HA 0.488 4.807 4.320 -0.002 0.000 0.213 91 A C 1.908 179.194 177.584 -0.495 0.000 1.188 91 A CA 1.052 52.776 52.037 -0.522 0.000 0.863 91 A CB 0.397 18.762 19.000 -1.060 0.000 0.893 91 A HN 1.047 nan 8.150 nan 0.000 0.495 92 G N -0.700 107.906 108.800 -0.324 0.000 2.182 92 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.248 92 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.248 92 G C -0.021 174.827 174.900 -0.086 0.000 1.042 92 G CA -0.054 44.955 45.100 -0.152 0.000 0.775 92 G HN 0.371 nan 8.290 nan 0.000 0.501 93 F N 0.583 120.589 119.950 0.093 0.000 2.602 93 F HA 0.318 4.844 4.527 -0.002 0.000 0.367 93 F C -0.950 174.915 175.800 0.109 0.000 1.126 93 F CA -1.471 56.606 58.000 0.128 0.000 1.321 93 F CB 0.377 39.506 39.000 0.213 0.000 1.094 93 F HN -0.014 nan 8.300 nan 0.000 0.594 94 P HA 0.124 nan 4.420 nan 0.000 0.271 94 P C -2.497 174.911 177.300 0.181 0.000 1.220 94 P CA -1.031 62.180 63.100 0.185 0.000 0.768 94 P CB -0.004 31.780 31.700 0.140 0.000 0.848 95 P HA 0.024 nan 4.420 nan 0.000 0.266 95 P C -0.073 177.288 177.300 0.102 0.000 1.195 95 P CA 0.226 63.397 63.100 0.118 0.000 0.768 95 P CB 0.419 32.173 31.700 0.090 0.000 0.838 96 S N 1.687 117.447 115.700 0.099 0.000 2.499 96 S HA 0.086 4.555 4.470 -0.002 0.000 0.279 96 S C 0.996 175.650 174.600 0.091 0.000 1.219 96 S CA -0.509 57.748 58.200 0.094 0.000 1.062 96 S CB 0.202 63.460 63.200 0.097 0.000 0.978 96 S HN 0.265 nan 8.310 nan 0.000 0.489 97 Q N 3.476 123.324 119.800 0.079 0.000 2.451 97 Q HA 0.087 4.426 4.340 -0.002 0.000 0.206 97 Q C 1.618 177.662 176.000 0.074 0.000 0.947 97 Q CA 0.540 56.382 55.803 0.065 0.000 0.937 97 Q CB -0.006 28.762 28.738 0.050 0.000 1.025 97 Q HN 0.666 nan 8.270 nan 0.000 0.511 98 R N -0.093 120.480 120.500 0.121 0.000 2.115 98 R HA -0.050 4.289 4.340 -0.002 0.000 0.230 98 R C 2.303 178.681 176.300 0.130 0.000 1.111 98 R CA 0.749 56.949 56.100 0.165 0.000 0.976 98 R CB -0.175 30.301 30.300 0.293 0.000 0.870 98 R HN 0.024 nan 8.270 nan 0.000 0.445 99 V N 1.122 121.145 119.914 0.182 0.000 2.252 99 V HA -0.303 3.817 4.120 -0.002 0.000 0.249 99 V C 2.418 178.459 176.094 -0.088 0.000 1.056 99 V CA 2.164 64.503 62.300 0.066 0.000 1.022 99 V CB -0.783 31.118 31.823 0.130 0.000 0.641 99 V HN 0.419 nan 8.190 nan 0.000 0.445 100 A N -0.627 122.173 122.820 -0.034 0.000 2.070 100 A HA -0.087 4.233 4.320 -0.002 0.000 0.220 100 A C 2.152 179.688 177.584 -0.081 0.000 1.159 100 A CA 1.442 53.450 52.037 -0.048 0.000 0.656 100 A CB -0.518 18.473 19.000 -0.015 0.000 0.800 100 A HN 0.550 nan 8.150 nan 0.000 0.453 101 L N -0.483 120.683 121.223 -0.095 0.000 2.291 101 L HA -0.058 4.281 4.340 -0.002 0.000 0.214 101 L C 0.582 177.343 176.870 -0.183 0.000 1.120 101 L CA 0.109 54.886 54.840 -0.104 0.000 0.799 101 L CB -0.396 41.620 42.059 -0.072 0.000 0.925 101 L HN 0.378 nan 8.230 nan 0.000 0.446 102 Q N 0.805 120.418 119.800 -0.312 0.000 2.364 102 Q HA 0.211 4.550 4.340 -0.002 0.000 0.267 102 Q C -1.929 173.889 176.000 -0.302 0.000 0.999 102 Q CA -1.661 53.858 55.803 -0.473 0.000 0.886 102 Q CB -0.128 28.097 28.738 -0.854 0.000 1.243 102 Q HN 0.011 nan 8.270 nan 0.000 0.415 103 P HA 0.009 nan 4.420 nan 0.000 0.269 103 P C 0.473 177.773 177.300 -0.000 0.000 1.217 103 P CA -0.128 62.943 63.100 -0.048 0.000 0.783 103 P CB 0.709 32.492 31.700 0.139 0.000 0.898 104 K N 0.503 120.933 120.400 0.050 0.000 2.314 104 K HA 0.040 4.359 4.320 -0.002 0.000 0.198 104 K C 0.706 177.374 176.600 0.112 0.000 1.045 104 K CA 0.238 56.557 56.287 0.054 0.000 0.988 104 K CB -0.129 32.393 32.500 0.037 0.000 0.783 104 K HN 0.383 nan 8.250 nan 0.000 0.484 105 R N 2.512 123.104 120.500 0.152 0.000 2.560 105 R HA -0.148 4.191 4.340 -0.002 0.000 0.296 105 R C 0.165 176.580 176.300 0.191 0.000 0.873 105 R CA 0.348 56.542 56.100 0.157 0.000 1.140 105 R CB -0.128 30.250 30.300 0.131 0.000 0.875 105 R HN 0.194 nan 8.270 nan 0.000 0.419 106 H N 3.368 122.481 119.070 0.072 0.000 3.064 106 H HA -0.080 4.475 4.556 -0.002 0.000 0.329 106 H C 0.908 176.261 175.328 0.042 0.000 1.020 106 H CA 0.852 56.943 56.048 0.071 0.000 1.402 106 H CB 1.074 30.865 29.762 0.048 0.000 1.379 106 H HN 0.771 nan 8.280 nan 0.000 0.594 107 A N 5.436 128.291 122.820 0.058 0.000 1.958 107 A HA -0.257 4.062 4.320 -0.002 0.000 0.221 107 A C 2.542 180.222 177.584 0.160 0.000 1.178 107 A CA 2.159 54.256 52.037 0.100 0.000 0.642 107 A CB -0.976 18.077 19.000 0.089 0.000 0.816 107 A HN 0.851 nan 8.150 nan 0.000 0.453 108 A N -0.372 122.701 122.820 0.421 0.000 1.908 108 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 108 A C 2.108 179.738 177.584 0.076 0.000 1.181 108 A CA 1.584 53.743 52.037 0.203 0.000 0.627 108 A CB -0.584 18.474 19.000 0.097 0.000 0.818 108 A HN 0.515 nan 8.150 nan 0.000 0.445 109 L N -0.974 120.282 121.223 0.056 0.000 2.291 109 L HA -0.094 4.245 4.340 -0.002 0.000 0.214 109 L C 2.461 179.272 176.870 -0.098 0.000 1.120 109 L CA 1.303 56.133 54.840 -0.018 0.000 0.799 109 L CB -0.364 41.693 42.059 -0.004 0.000 0.925 109 L HN 0.493 nan 8.230 nan 0.000 0.446 110 E N 1.330 121.420 120.200 -0.184 0.000 2.072 110 E HA -0.154 4.195 4.350 -0.002 0.000 0.190 110 E C 2.112 178.557 176.600 -0.260 0.000 0.982 110 E CA 1.103 57.267 56.400 -0.394 0.000 0.803 110 E CB -0.129 28.998 29.700 -0.955 0.000 0.755 110 E HN 0.376 nan 8.360 nan 0.000 0.453 111 I N 0.523 121.004 120.570 -0.148 0.000 2.151 111 I HA -0.318 3.851 4.170 -0.002 0.000 0.243 111 I C 2.255 178.266 176.117 -0.177 0.000 1.080 111 I CA 1.174 62.410 61.300 -0.105 0.000 1.339 111 I CB -0.322 37.691 38.000 0.021 0.000 1.039 111 I HN 0.195 nan 8.210 nan 0.000 0.409 112 L N 0.383 121.524 121.223 -0.136 0.000 2.093 112 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 112 L C 2.628 179.404 176.870 -0.157 0.000 1.085 112 L CA 1.286 56.033 54.840 -0.155 0.000 0.755 112 L CB -0.635 41.379 42.059 -0.075 0.000 0.904 112 L HN 0.257 nan 8.230 nan 0.000 0.435 113 K N 1.188 121.504 120.400 -0.140 0.000 2.025 113 K HA -0.176 4.143 4.320 -0.002 0.000 0.207 113 K C 2.133 178.653 176.600 -0.133 0.000 1.049 113 K CA 1.410 57.623 56.287 -0.124 0.000 0.933 113 K CB -0.118 32.312 32.500 -0.116 0.000 0.714 113 K HN 0.143 nan 8.250 nan 0.000 0.438 114 I N 1.542 122.025 120.570 -0.146 0.000 2.151 114 I HA -0.333 3.836 4.170 -0.002 0.000 0.243 114 I C 2.241 178.230 176.117 -0.213 0.000 1.080 114 I CA 1.328 62.551 61.300 -0.128 0.000 1.339 114 I CB -0.216 37.737 38.000 -0.079 0.000 1.039 114 I HN 0.204 nan 8.210 nan 0.000 0.409 115 L N 0.006 121.068 121.223 -0.268 0.000 2.131 115 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 115 L C 2.539 179.240 176.870 -0.282 0.000 1.092 115 L CA 1.145 55.776 54.840 -0.347 0.000 0.759 115 L CB -0.568 41.230 42.059 -0.435 0.000 0.903 115 L HN 0.265 nan 8.230 nan 0.000 0.435 116 E N 0.910 120.985 120.200 -0.208 0.000 2.072 116 E HA -0.203 4.146 4.350 -0.002 0.000 0.190 116 E C 1.856 178.374 176.600 -0.137 0.000 0.982 116 E CA 1.364 57.673 56.400 -0.151 0.000 0.803 116 E CB 0.069 29.701 29.700 -0.113 0.000 0.755 116 E HN 0.440 nan 8.360 nan 0.000 0.453 117 E N -0.035 120.084 120.200 -0.136 0.000 2.442 117 E HA 0.185 4.535 4.350 -0.002 0.000 0.195 117 E C 0.112 176.635 176.600 -0.129 0.000 1.030 117 E CA 0.217 56.557 56.400 -0.099 0.000 0.869 117 E CB 0.233 29.898 29.700 -0.057 0.000 0.857 117 E HN 0.263 nan 8.360 nan 0.000 0.505 118 A N 1.909 124.563 122.820 -0.277 0.000 2.540 118 A HA -0.010 4.309 4.320 -0.002 0.000 0.239 118 A C -0.182 177.248 177.584 -0.256 0.000 1.061 118 A CA 0.305 52.028 52.037 -0.525 0.000 0.758 118 A CB 0.089 18.401 19.000 -1.147 0.000 0.991 118 A HN 0.091 nan 8.150 nan 0.000 0.502 119 E N 2.614 122.798 120.200 -0.027 0.000 2.683 119 E HA 0.312 4.661 4.350 -0.002 0.000 0.224 119 E C -2.657 174.053 176.600 0.183 0.000 1.046 119 E CA -1.508 54.929 56.400 0.063 0.000 0.811 119 E CB 0.832 30.575 29.700 0.072 0.000 1.296 119 E HN 0.474 nan 8.360 nan 0.000 0.421 120 P HA 0.038 nan 4.420 nan 0.000 0.271 120 P C -0.635 176.729 177.300 0.106 0.000 1.220 120 P CA -0.066 63.141 63.100 0.178 0.000 0.768 120 P CB 1.126 32.894 31.700 0.113 0.000 0.848 121 S N 0.708 116.467 115.700 0.100 0.000 2.794 121 S HA 0.382 4.851 4.470 -0.002 0.000 0.299 121 S C 0.240 174.872 174.600 0.055 0.000 1.179 121 S CA -0.659 57.578 58.200 0.061 0.000 0.838 121 S CB 0.947 64.175 63.200 0.046 0.000 1.206 121 S HN 0.194 nan 8.310 nan 0.000 0.523 122 D N 0.731 121.155 120.400 0.040 0.000 2.317 122 D HA 0.054 4.693 4.640 -0.002 0.000 0.211 122 D C 0.670 176.989 176.300 0.032 0.000 0.966 122 D CA 0.817 54.838 54.000 0.035 0.000 0.876 122 D CB -0.203 40.614 40.800 0.028 0.000 0.927 122 D HN 0.537 nan 8.370 nan 0.000 0.519 123 D N 0.015 120.433 120.400 0.030 0.000 2.289 123 D HA -0.006 4.633 4.640 -0.002 0.000 0.207 123 D C 0.329 176.648 176.300 0.031 0.000 0.966 123 D CA 0.420 54.438 54.000 0.029 0.000 0.868 123 D CB 1.322 42.134 40.800 0.019 0.000 0.943 123 D HN 0.032 nan 8.370 nan 0.000 0.514 124 V N 1.794 121.721 119.914 0.021 0.000 2.447 124 V HA 0.235 4.354 4.120 -0.002 0.000 0.292 124 V C -0.424 175.668 176.094 -0.003 0.000 1.021 124 V CA -0.828 61.458 62.300 -0.023 0.000 0.850 124 V CB 2.659 34.436 31.823 -0.078 0.000 1.005 124 V HN -0.180 nan 8.190 nan 0.000 0.426 125 V N 6.356 126.256 119.914 -0.024 0.000 2.513 125 V HA 0.658 4.777 4.120 -0.002 0.000 0.299 125 V C -1.306 174.767 176.094 -0.035 0.000 1.035 125 V CA -0.359 61.965 62.300 0.041 0.000 0.889 125 V CB 1.901 33.757 31.823 0.056 0.000 0.988 125 V HN 0.717 nan 8.190 nan 0.000 0.440 126 Y N 4.669 124.995 120.300 0.043 0.000 2.342 126 Y HA 0.663 5.212 4.550 -0.002 0.000 0.334 126 Y C 0.431 176.358 175.900 0.046 0.000 1.067 126 Y CA -0.346 57.778 58.100 0.039 0.000 1.128 126 Y CB 1.612 40.085 38.460 0.021 0.000 1.200 126 Y HN 0.559 nan 8.280 nan 0.000 0.464 127 Q N 2.887 122.789 119.800 0.170 0.000 2.359 127 Q HA 0.518 4.857 4.340 -0.002 0.000 0.274 127 Q C -1.578 174.488 176.000 0.111 0.000 1.074 127 Q CA -0.992 54.881 55.803 0.116 0.000 0.810 127 Q CB 3.420 32.191 28.738 0.055 0.000 1.342 127 Q HN 0.625 nan 8.270 nan 0.000 0.427 128 L N 2.574 123.861 121.223 0.106 0.000 2.296 128 L HA 0.590 4.929 4.340 -0.002 0.000 0.286 128 L C -1.323 175.577 176.870 0.050 0.000 1.023 128 L CA -0.881 54.020 54.840 0.103 0.000 0.812 128 L CB 1.239 43.399 42.059 0.169 0.000 1.223 128 L HN 0.409 nan 8.230 nan 0.000 0.421 129 V N 4.650 124.590 119.914 0.042 0.000 2.384 129 V HA 0.586 4.705 4.120 -0.002 0.000 0.287 129 V C 0.223 176.333 176.094 0.026 0.000 1.020 129 V CA -0.552 61.758 62.300 0.017 0.000 0.850 129 V CB 1.376 33.206 31.823 0.011 0.000 0.987 129 V HN 0.844 nan 8.190 nan 0.000 0.436 130 A N 5.504 128.330 122.820 0.010 0.000 2.271 130 A HA 0.789 5.108 4.320 -0.002 0.000 0.317 130 A C 0.090 177.677 177.584 0.005 0.000 1.245 130 A CA -0.382 51.664 52.037 0.015 0.000 0.857 130 A CB 0.569 19.574 19.000 0.009 0.000 1.175 130 A HN 0.891 nan 8.150 nan 0.000 0.512 131 L N 2.671 123.902 121.223 0.013 0.000 2.857 131 L HA 0.400 4.739 4.340 -0.002 0.000 0.249 131 L C 0.962 177.839 176.870 0.012 0.000 1.172 131 L CA 0.232 55.084 54.840 0.020 0.000 0.980 131 L CB 0.177 42.258 42.059 0.036 0.000 1.299 131 L HN 0.794 nan 8.230 nan 0.000 0.535 132 G N -0.798 107.987 108.800 -0.023 0.000 2.870 132 G HA2 0.487 4.446 3.960 -0.002 0.000 0.299 132 G HA3 0.487 4.446 3.960 -0.002 0.000 0.299 132 G C -3.021 171.786 174.900 -0.154 0.000 1.324 132 G CA -1.126 43.928 45.100 -0.076 0.000 0.808 132 G HN -0.303 nan 8.290 nan 0.000 0.535 133 P HA 0.158 nan 4.420 nan 0.000 0.265 133 P C 0.593 177.791 177.300 -0.169 0.000 1.187 133 P CA 0.059 62.941 63.100 -0.363 0.000 0.766 133 P CB 0.570 31.793 31.700 -0.796 0.000 0.820 134 L N 1.565 122.743 121.223 -0.075 0.000 2.627 134 L HA -0.051 4.288 4.340 -0.002 0.000 0.233 134 L C 1.830 178.730 176.870 0.049 0.000 1.144 134 L CA 0.489 55.325 54.840 -0.006 0.000 0.892 134 L CB -1.120 40.938 42.059 -0.001 0.000 1.039 134 L HN 0.434 nan 8.230 nan 0.000 0.442 135 T N -0.269 114.340 114.554 0.092 0.000 2.592 135 T HA -0.250 4.099 4.350 -0.002 0.000 0.267 135 T C 1.688 176.483 174.700 0.159 0.000 1.060 135 T CA 2.014 64.220 62.100 0.177 0.000 1.167 135 T CB -0.282 68.797 68.868 0.352 0.000 0.863 135 T HN 0.396 nan 8.240 nan 0.000 0.431 136 N N 0.872 119.677 118.700 0.174 0.000 2.104 136 N HA -0.075 4.664 4.740 -0.002 0.000 0.190 136 N C 2.017 177.618 175.510 0.152 0.000 1.024 136 N CA 0.931 54.099 53.050 0.196 0.000 0.853 136 N CB -0.829 37.773 38.487 0.191 0.000 1.008 136 N HN 0.288 nan 8.380 nan 0.000 0.424 137 V N 1.436 121.424 119.914 0.123 0.000 2.358 137 V HA -0.126 3.994 4.120 -0.002 0.000 0.246 137 V C 2.471 178.571 176.094 0.009 0.000 1.047 137 V CA 1.652 64.022 62.300 0.115 0.000 1.035 137 V CB -1.046 30.844 31.823 0.112 0.000 0.658 137 V HN 0.278 nan 8.190 nan 0.000 0.452 138 A N -0.231 122.596 122.820 0.011 0.000 1.933 138 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 138 A C 2.160 179.726 177.584 -0.030 0.000 1.175 138 A CA 1.861 53.882 52.037 -0.027 0.000 0.628 138 A CB -0.536 18.472 19.000 0.014 0.000 0.814 138 A HN 0.406 nan 8.150 nan 0.000 0.444 139 L N -0.545 120.689 121.223 0.017 0.000 2.072 139 L HA 0.004 4.343 4.340 -0.002 0.000 0.205 139 L C 2.826 179.700 176.870 0.006 0.000 1.079 139 L CA 1.890 56.734 54.840 0.006 0.000 0.752 139 L CB -1.039 41.032 42.059 0.019 0.000 0.906 139 L HN 0.373 nan 8.230 nan 0.000 0.436 140 A N -0.942 121.915 122.820 0.060 0.000 1.898 140 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 140 A C 2.297 179.944 177.584 0.104 0.000 1.181 140 A CA 1.663 53.789 52.037 0.147 0.000 0.620 140 A CB -0.771 18.425 19.000 0.326 0.000 0.819 140 A HN 0.417 nan 8.150 nan 0.000 0.442 141 L N -0.814 120.295 121.223 -0.190 0.000 2.042 141 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 141 L C 2.770 179.532 176.870 -0.180 0.000 1.076 141 L CA 1.162 55.722 54.840 -0.467 0.000 0.749 141 L CB -0.345 41.312 42.059 -0.670 0.000 0.893 141 L HN 0.271 nan 8.230 nan 0.000 0.432 142 R N -0.293 120.152 120.500 -0.093 0.000 2.115 142 R HA -0.004 4.335 4.340 -0.002 0.000 0.226 142 R C 2.163 178.451 176.300 -0.021 0.000 1.100 142 R CA 0.948 57.021 56.100 -0.044 0.000 0.980 142 R CB -0.639 29.643 30.300 -0.029 0.000 0.875 142 R HN 0.388 nan 8.270 nan 0.000 0.445 143 L N 0.330 121.548 121.223 -0.008 0.000 2.044 143 L HA -0.050 4.289 4.340 -0.002 0.000 0.205 143 L C 0.762 177.642 176.870 0.017 0.000 1.075 143 L CA 0.954 55.795 54.840 0.002 0.000 0.747 143 L CB -0.079 41.982 42.059 0.002 0.000 0.903 143 L HN 0.110 nan 8.230 nan 0.000 0.435 144 N N -1.155 117.577 118.700 0.053 0.000 2.710 144 N HA 0.127 4.866 4.740 -0.002 0.000 0.244 144 N C -2.146 173.443 175.510 0.132 0.000 1.321 144 N CA -1.166 51.922 53.050 0.063 0.000 0.758 144 N CB 1.190 39.702 38.487 0.042 0.000 1.284 144 N HN -0.169 nan 8.380 nan 0.000 0.530 145 P HA -0.035 nan 4.420 nan 0.000 0.218 145 P C 0.535 177.938 177.300 0.172 0.000 1.149 145 P CA 0.950 64.100 63.100 0.083 0.000 0.817 145 P CB 0.682 32.430 31.700 0.080 0.000 0.785 146 D N -0.012 120.447 120.400 0.099 0.000 2.178 146 D HA -0.082 4.557 4.640 -0.002 0.000 0.201 146 D C 2.050 178.379 176.300 0.048 0.000 0.980 146 D CA 0.791 54.826 54.000 0.058 0.000 0.842 146 D CB -0.716 40.092 40.800 0.013 0.000 0.948 146 D HN 0.208 nan 8.370 nan 0.000 0.472 147 L N -0.541 120.698 121.223 0.028 0.000 2.362 147 L HA -0.082 4.257 4.340 -0.002 0.000 0.219 147 L C 1.681 178.446 176.870 -0.175 0.000 1.134 147 L CA 0.316 55.093 54.840 -0.104 0.000 0.807 147 L CB -0.221 41.718 42.059 -0.200 0.000 0.927 147 L HN -0.038 nan 8.230 nan 0.000 0.447 148 F N -0.586 119.290 119.950 -0.123 0.000 2.748 148 F HA -0.117 4.409 4.527 -0.002 0.000 0.299 148 F C 2.657 178.441 175.800 -0.027 0.000 1.154 148 F CA 0.958 58.872 58.000 -0.142 0.000 1.446 148 F CB -0.353 38.361 39.000 -0.476 0.000 1.112 148 F HN 0.128 nan 8.300 nan 0.000 0.584 149 S N -0.551 115.216 115.700 0.112 0.000 2.555 149 S HA -0.083 4.386 4.470 -0.002 0.000 0.230 149 S C 1.711 176.361 174.600 0.083 0.000 0.978 149 S CA 0.407 58.676 58.200 0.115 0.000 0.934 149 S CB -0.366 62.874 63.200 0.066 0.000 0.766 149 S HN 0.348 nan 8.310 nan 0.000 0.533 150 K N 0.485 120.893 120.400 0.013 0.000 2.432 150 K HA 0.218 4.537 4.320 -0.002 0.000 0.196 150 K C 0.124 176.745 176.600 0.035 0.000 1.038 150 K CA 0.163 56.433 56.287 -0.028 0.000 0.986 150 K CB -0.206 32.201 32.500 -0.155 0.000 0.782 150 K HN 0.452 nan 8.250 nan 0.000 0.485 151 L N 0.881 122.172 121.223 0.113 0.000 2.349 151 L HA 0.183 4.522 4.340 -0.002 0.000 0.275 151 L C 0.963 177.959 176.870 0.209 0.000 1.115 151 L CA 0.106 55.063 54.840 0.196 0.000 0.820 151 L CB 0.826 43.055 42.059 0.285 0.000 1.135 151 L HN 0.326 nan 8.230 nan 0.000 0.445 152 G N 2.626 111.535 108.800 0.181 0.000 2.681 152 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.220 152 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.220 152 G C -0.411 174.562 174.900 0.121 0.000 1.353 152 G CA -0.324 44.860 45.100 0.140 0.000 0.872 152 G HN 0.667 nan 8.290 nan 0.000 0.557 153 T N -0.338 114.273 114.554 0.096 0.000 2.716 153 T HA 0.550 4.899 4.350 -0.002 0.000 0.286 153 T C 1.084 175.829 174.700 0.075 0.000 1.052 153 T CA 0.578 62.725 62.100 0.079 0.000 1.024 153 T CB 1.360 70.264 68.868 0.061 0.000 1.349 153 T HN 0.925 nan 8.240 nan 0.000 0.525 154 D N -0.174 120.262 120.400 0.061 0.000 2.264 154 D HA -0.039 4.600 4.640 -0.002 0.000 0.208 154 D C 1.350 177.678 176.300 0.046 0.000 0.966 154 D CA 1.231 55.264 54.000 0.056 0.000 0.864 154 D CB -0.315 40.512 40.800 0.045 0.000 0.933 154 D HN 0.401 nan 8.370 nan 0.000 0.499 155 T N -0.467 114.111 114.554 0.040 0.000 3.018 155 T HA 0.285 4.634 4.350 -0.002 0.000 0.246 155 T C 0.879 175.593 174.700 0.024 0.000 1.026 155 T CA -0.205 61.912 62.100 0.028 0.000 1.081 155 T CB 0.700 69.582 68.868 0.024 0.000 0.970 155 T HN 0.061 nan 8.240 nan 0.000 0.475 156 I N 3.041 123.630 120.570 0.032 0.000 2.336 156 I HA 0.325 4.494 4.170 -0.002 0.000 0.292 156 I C -2.637 173.499 176.117 0.033 0.000 0.991 156 I CA -2.789 58.526 61.300 0.026 0.000 1.227 156 I CB 1.684 39.702 38.000 0.030 0.000 1.366 156 I HN -0.134 nan 8.210 nan 0.000 0.466 157 P HA 0.024 nan 4.420 nan 0.000 0.264 157 P C 0.801 178.109 177.300 0.013 0.000 1.193 157 P CA 0.169 63.264 63.100 -0.008 0.000 0.763 157 P CB 0.864 32.534 31.700 -0.049 0.000 0.810 158 G N 3.223 112.045 108.800 0.037 0.000 2.453 158 G HA2 -0.001 3.959 3.960 -0.002 0.000 0.215 158 G HA3 -0.001 3.959 3.960 -0.002 0.000 0.215 158 G C 0.287 175.194 174.900 0.013 0.000 1.147 158 G CA 0.314 45.472 45.100 0.097 0.000 0.802 158 G HN 0.521 nan 8.290 nan 0.000 0.535 159 I N 0.737 121.196 120.570 -0.186 0.000 2.499 159 I HA 0.546 4.715 4.170 -0.002 0.000 0.288 159 I C -1.524 174.453 176.117 -0.233 0.000 1.048 159 I CA -0.874 60.270 61.300 -0.261 0.000 1.062 159 I CB 2.386 40.044 38.000 -0.570 0.000 1.238 159 I HN -0.184 nan 8.210 nan 0.000 0.426 160 V N 7.993 127.826 119.914 -0.136 0.000 2.588 160 V HA 0.524 4.643 4.120 -0.002 0.000 0.304 160 V C -0.286 175.755 176.094 -0.088 0.000 1.042 160 V CA -0.581 61.651 62.300 -0.113 0.000 0.877 160 V CB 1.728 33.509 31.823 -0.070 0.000 0.996 160 V HN 0.620 nan 8.190 nan 0.000 0.425 161 I N 1.695 122.209 120.570 -0.093 0.000 2.545 161 I HA 0.631 4.800 4.170 -0.002 0.000 0.292 161 I C -0.499 175.591 176.117 -0.045 0.000 1.040 161 I CA -0.767 60.494 61.300 -0.065 0.000 1.068 161 I CB 2.012 39.964 38.000 -0.081 0.000 1.251 161 I HN 0.550 nan 8.210 nan 0.000 0.424 162 M N 6.599 126.187 119.600 -0.020 0.000 2.135 162 M HA 0.388 4.867 4.480 -0.002 0.000 0.345 162 M C -1.323 174.980 176.300 0.005 0.000 1.340 162 M CA 0.675 55.976 55.300 0.002 0.000 1.162 162 M CB -0.313 32.303 32.600 0.025 0.000 1.570 162 M HN 0.931 nan 8.290 nan 0.000 0.454 163 N N 3.076 121.779 118.700 0.005 0.000 2.710 163 N HA 0.428 5.167 4.740 -0.002 0.000 0.257 163 N C -0.460 175.051 175.510 0.003 0.000 1.140 163 N CA 0.880 53.925 53.050 -0.009 0.000 0.953 163 N CB 1.513 39.976 38.487 -0.041 0.000 1.664 163 N HN 0.897 nan 8.380 nan 0.000 0.497 164 G N 1.002 109.805 108.800 0.005 0.000 2.698 164 G HA2 -0.147 3.813 3.960 -0.002 0.000 0.233 164 G HA3 -0.147 3.813 3.960 -0.002 0.000 0.233 164 G C -0.450 174.490 174.900 0.067 0.000 1.352 164 G CA 0.109 45.214 45.100 0.009 0.000 0.879 164 G HN 1.215 nan 8.290 nan 0.000 0.567 165 T N -4.138 110.456 114.554 0.067 0.000 2.901 165 T HA 0.785 5.135 4.350 -0.002 0.000 0.293 165 T C 1.116 175.882 174.700 0.110 0.000 1.084 165 T CA 0.730 62.904 62.100 0.123 0.000 1.008 165 T CB 1.672 70.616 68.868 0.127 0.000 1.170 165 T HN 2.093 nan 8.240 nan 0.000 0.509 166 S N -0.795 114.992 115.700 0.144 0.000 2.523 166 S HA 0.302 4.771 4.470 -0.002 0.000 0.217 166 S C 0.635 175.392 174.600 0.262 0.000 0.996 166 S CA -0.404 57.932 58.200 0.228 0.000 0.921 166 S CB -0.223 63.111 63.200 0.224 0.000 0.829 166 S HN 0.814 nan 8.310 nan 0.000 0.495 167 E N 1.543 121.833 120.200 0.150 0.000 2.789 167 E HA 0.135 4.484 4.350 -0.002 0.000 0.217 167 E C -0.131 176.515 176.600 0.077 0.000 0.970 167 E CA 0.388 56.836 56.400 0.080 0.000 1.201 167 E CB 1.024 30.738 29.700 0.024 0.000 1.069 167 E HN 0.557 nan 8.360 nan 0.000 0.499 168 S N 1.167 116.925 115.700 0.097 0.000 3.462 168 S HA -0.284 4.185 4.470 -0.002 0.000 0.370 168 S C 0.018 174.655 174.600 0.061 0.000 1.028 168 S CA 0.919 59.159 58.200 0.067 0.000 1.119 168 S CB -1.885 61.344 63.200 0.049 0.000 0.906 168 S HN 0.300 nan 8.310 nan 0.000 0.471 169 K N 1.828 122.291 120.400 0.106 0.000 2.083 169 K HA 0.322 4.641 4.320 -0.002 0.000 0.246 169 K C 1.044 177.697 176.600 0.088 0.000 1.160 169 K CA 0.362 56.724 56.287 0.126 0.000 1.060 169 K CB -0.082 32.543 32.500 0.209 0.000 1.417 169 K HN 0.565 nan 8.250 nan 0.000 0.329 170 G N 1.905 110.699 108.800 -0.010 0.000 2.406 170 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.251 170 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.251 170 G C 0.583 175.369 174.900 -0.190 0.000 1.271 170 G CA -0.566 44.468 45.100 -0.109 0.000 0.859 170 G HN 0.648 nan 8.290 nan 0.000 0.540 171 N N 0.018 118.500 118.700 -0.364 0.000 2.205 171 N HA 0.021 4.760 4.740 -0.002 0.000 0.201 171 N C 1.167 176.528 175.510 -0.248 0.000 1.128 171 N CA 0.567 53.359 53.050 -0.431 0.000 0.867 171 N CB 1.077 38.989 38.487 -0.959 0.000 0.996 171 N HN 0.361 nan 8.380 nan 0.000 0.503 172 S N -0.137 115.492 115.700 -0.118 0.000 2.748 172 S HA 0.170 4.639 4.470 -0.002 0.000 0.241 172 S C 0.349 174.986 174.600 0.062 0.000 1.064 172 S CA 0.075 58.316 58.200 0.069 0.000 0.892 172 S CB -0.344 63.005 63.200 0.247 0.000 0.810 172 S HN 0.554 nan 8.310 nan 0.000 0.555 173 N N -0.104 118.547 118.700 -0.082 0.000 2.906 173 N HA 0.373 5.112 4.740 -0.002 0.000 0.327 173 N C 0.674 176.122 175.510 -0.102 0.000 1.344 173 N CA -0.656 52.327 53.050 -0.113 0.000 0.823 173 N CB -0.294 38.051 38.487 -0.237 0.000 1.351 173 N HN 0.104 nan 8.380 nan 0.000 0.604 174 M N -0.972 118.582 119.600 -0.077 0.000 2.202 174 M HA -0.064 4.415 4.480 -0.002 0.000 0.262 174 M C 1.410 177.678 176.300 -0.053 0.000 1.063 174 M CA 2.339 57.609 55.300 -0.049 0.000 1.097 174 M CB -0.368 32.215 32.600 -0.029 0.000 1.382 174 M HN 0.761 nan 8.290 nan 0.000 0.413 175 A N -0.625 122.146 122.820 -0.081 0.000 2.108 175 A HA 0.588 4.907 4.320 -0.002 0.000 0.206 175 A C 0.976 178.514 177.584 -0.077 0.000 1.212 175 A CA 0.273 52.273 52.037 -0.062 0.000 0.843 175 A CB 0.095 19.062 19.000 -0.055 0.000 0.902 175 A HN 0.330 nan 8.150 nan 0.000 0.477 176 A N 0.308 123.044 122.820 -0.140 0.000 2.324 176 A HA 0.569 4.889 4.320 -0.002 0.000 0.330 176 A C -0.097 177.416 177.584 -0.118 0.000 1.165 176 A CA -0.478 51.478 52.037 -0.135 0.000 0.813 176 A CB 0.574 19.440 19.000 -0.224 0.000 1.197 176 A HN 0.227 nan 8.150 nan 0.000 0.484 177 E N 1.738 121.886 120.200 -0.086 0.000 2.349 177 E HA 0.113 4.463 4.350 -0.002 0.000 0.265 177 E C 0.398 176.980 176.600 -0.030 0.000 1.064 177 E CA -0.408 55.922 56.400 -0.118 0.000 0.886 177 E CB 0.552 30.215 29.700 -0.061 0.000 1.036 177 E HN 0.576 nan 8.360 nan 0.000 0.413 178 F N 5.158 124.983 119.950 -0.208 0.000 2.043 178 F HA -0.350 4.176 4.527 -0.002 0.000 0.297 178 F C 1.633 177.369 175.800 -0.106 0.000 1.118 178 F CA 2.360 60.272 58.000 -0.147 0.000 1.202 178 F CB -0.245 38.613 39.000 -0.236 0.000 0.965 178 F HN 0.513 nan 8.300 nan 0.000 0.482 179 N N -0.151 118.497 118.700 -0.086 0.000 2.104 179 N HA -0.197 4.542 4.740 -0.002 0.000 0.190 179 N C 2.179 177.559 175.510 -0.216 0.000 1.024 179 N CA 1.501 54.422 53.050 -0.216 0.000 0.853 179 N CB -0.948 37.501 38.487 -0.065 0.000 1.008 179 N HN 0.385 nan 8.380 nan 0.000 0.424 180 S N -0.113 115.521 115.700 -0.111 0.000 2.345 180 S HA -0.157 4.313 4.470 -0.002 0.000 0.220 180 S C 1.832 176.411 174.600 -0.035 0.000 1.031 180 S CA 1.013 59.172 58.200 -0.068 0.000 0.996 180 S CB -0.438 62.737 63.200 -0.042 0.000 0.882 180 S HN 0.492 nan 8.310 nan 0.000 0.445 181 H N -0.625 118.347 119.070 -0.162 0.000 2.387 181 H HA -0.125 4.430 4.556 -0.001 0.000 0.299 181 H C 2.324 177.555 175.328 -0.161 0.000 1.099 181 H CA 1.510 57.473 56.048 -0.142 0.000 1.315 181 H CB -0.255 29.432 29.762 -0.124 0.000 1.380 181 H HN 0.490 nan 8.280 nan 0.000 0.513 182 C N 0.343 119.437 119.300 -0.343 0.000 2.401 182 C HA -0.149 4.310 4.460 -0.002 0.000 0.276 182 C C 0.922 175.941 174.990 0.048 0.000 1.233 182 C CA 1.204 60.035 59.018 -0.312 0.000 1.753 182 C CB -0.401 26.855 27.740 -0.807 0.000 2.029 182 C HN 0.597 nan 8.230 nan 0.000 0.478 183 D N -2.177 118.214 120.400 -0.015 0.000 2.472 183 D HA 0.226 4.865 4.640 -0.002 0.000 0.248 183 D C -2.022 174.289 176.300 0.019 0.000 1.271 183 D CA -1.022 53.023 54.000 0.074 0.000 0.888 183 D CB 0.729 41.620 40.800 0.152 0.000 1.337 183 D HN 0.029 nan 8.370 nan 0.000 0.526 184 P HA -0.060 nan 4.420 nan 0.000 0.216 184 P C 1.072 178.365 177.300 -0.012 0.000 1.153 184 P CA 0.913 64.010 63.100 -0.006 0.000 0.844 184 P CB 0.763 32.460 31.700 -0.006 0.000 0.787 185 E N -0.055 120.146 120.200 0.002 0.000 2.058 185 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 185 E C 2.166 178.777 176.600 0.018 0.000 0.997 185 E CA 1.701 58.106 56.400 0.008 0.000 0.801 185 E CB -1.194 28.519 29.700 0.021 0.000 0.746 185 E HN 0.113 nan 8.360 nan 0.000 0.450 186 A N 0.528 123.367 122.820 0.031 0.000 1.908 186 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 186 A C 2.447 180.041 177.584 0.016 0.000 1.181 186 A CA 1.884 53.940 52.037 0.031 0.000 0.627 186 A CB -1.305 17.724 19.000 0.050 0.000 0.818 186 A HN 0.368 nan 8.150 nan 0.000 0.445 187 G N -0.545 108.255 108.800 -0.000 0.000 2.418 187 G HA2 -0.133 3.827 3.960 -0.002 0.000 0.217 187 G HA3 -0.133 3.827 3.960 -0.002 0.000 0.217 187 G C 1.519 176.414 174.900 -0.009 0.000 1.158 187 G CA 1.232 46.322 45.100 -0.016 0.000 0.771 187 G HN 0.324 nan 8.290 nan 0.000 0.545 188 V N 0.554 120.465 119.914 -0.005 0.000 2.287 188 V HA -0.203 3.916 4.120 -0.002 0.000 0.248 188 V C 3.053 179.180 176.094 0.055 0.000 1.053 188 V CA 1.647 63.955 62.300 0.013 0.000 1.027 188 V CB -0.505 31.326 31.823 0.013 0.000 0.646 188 V HN 0.255 nan 8.190 nan 0.000 0.447 189 V N -0.473 119.470 119.914 0.049 0.000 2.343 189 V HA -0.227 3.892 4.120 -0.002 0.000 0.247 189 V C 2.386 178.539 176.094 0.098 0.000 1.051 189 V CA 1.965 64.299 62.300 0.057 0.000 1.036 189 V CB -0.408 31.425 31.823 0.017 0.000 0.654 189 V HN 0.410 nan 8.190 nan 0.000 0.451 190 V N -0.346 119.628 119.914 0.100 0.000 2.307 190 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 190 V C 2.221 178.511 176.094 0.325 0.000 1.045 190 V CA 1.926 64.348 62.300 0.204 0.000 1.024 190 V CB -0.449 31.445 31.823 0.118 0.000 0.651 190 V HN 0.443 nan 8.190 nan 0.000 0.449 191 L N -0.598 120.719 121.223 0.157 0.000 2.217 191 L HA -0.090 4.249 4.340 -0.002 0.000 0.211 191 L C 2.431 179.428 176.870 0.211 0.000 1.107 191 L CA 0.937 55.837 54.840 0.100 0.000 0.783 191 L CB -0.416 41.583 42.059 -0.100 0.000 0.919 191 L HN 0.306 nan 8.230 nan 0.000 0.442 192 Q N -1.083 118.875 119.800 0.263 0.000 2.425 192 Q HA -0.015 4.324 4.340 -0.002 0.000 0.204 192 Q C 0.262 176.507 176.000 0.409 0.000 0.933 192 Q CA 0.178 56.218 55.803 0.396 0.000 0.939 192 Q CB -0.307 28.594 28.738 0.273 0.000 1.044 192 Q HN 0.448 nan 8.270 nan 0.000 0.513 193 H N 2.006 121.224 119.070 0.246 0.000 3.070 193 H HA 0.010 4.565 4.556 -0.002 0.000 0.313 193 H C -0.356 174.979 175.328 0.012 0.000 0.997 193 H CA 0.399 56.456 56.048 0.015 0.000 1.438 193 H CB 0.497 30.117 29.762 -0.235 0.000 1.455 193 H HN -0.356 nan 8.280 nan 0.000 0.575 194 K N 4.012 123.969 120.400 -0.738 0.000 2.227 194 K HA 0.350 4.669 4.320 -0.002 0.000 0.280 194 K C 0.937 176.989 176.600 -0.913 0.000 1.041 194 K CA 0.238 56.141 56.287 -0.640 0.000 0.905 194 K CB 1.343 33.563 32.500 -0.467 0.000 1.068 194 K HN 1.027 nan 8.250 nan 0.000 0.470 195 G N 2.355 110.876 108.800 -0.465 0.000 2.175 195 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.182 195 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.182 195 G C -0.516 174.376 174.900 -0.013 0.000 1.003 195 G CA -0.796 44.154 45.100 -0.250 0.000 0.666 195 G HN 0.541 nan 8.290 nan 0.000 0.506 196 W N 1.435 122.832 121.300 0.163 0.000 2.210 196 W HA 0.467 5.126 4.660 -0.001 0.000 0.330 196 W C 1.646 178.240 176.519 0.125 0.000 1.334 196 W CA -0.318 57.150 57.345 0.205 0.000 1.227 196 W CB 0.667 30.255 29.460 0.213 0.000 1.178 196 W HN -0.054 nan 8.180 nan 0.000 0.560 197 K N 1.570 122.197 120.400 0.378 0.000 2.211 197 K HA -0.058 4.261 4.320 -0.002 0.000 0.203 197 K C 0.182 176.895 176.600 0.188 0.000 1.050 197 K CA 0.755 57.176 56.287 0.223 0.000 0.945 197 K CB -0.020 32.587 32.500 0.179 0.000 0.732 197 K HN 0.361 nan 8.250 nan 0.000 0.451 198 C N 0.207 119.630 119.300 0.204 0.000 2.797 198 C HA 0.380 4.839 4.460 -0.002 0.000 0.306 198 C C -2.486 172.556 174.990 0.087 0.000 1.207 198 C CA -1.783 57.302 59.018 0.112 0.000 1.507 198 C CB 1.683 29.452 27.740 0.049 0.000 2.028 198 C HN 0.166 nan 8.230 nan 0.000 0.475 199 P HA 0.082 nan 4.420 nan 0.000 0.266 199 P C -0.606 176.581 177.300 -0.189 0.000 1.193 199 P CA 0.003 63.082 63.100 -0.035 0.000 0.770 199 P CB 0.271 31.935 31.700 -0.061 0.000 0.836 200 V N 3.941 123.662 119.914 -0.322 0.000 2.617 200 V HA -0.076 4.043 4.120 -0.002 0.000 0.304 200 V C 0.826 176.766 176.094 -0.256 0.000 1.040 200 V CA 0.485 62.538 62.300 -0.411 0.000 1.149 200 V CB -0.377 31.203 31.823 -0.405 0.000 0.914 200 V HN 0.451 nan 8.190 nan 0.000 0.487 201 Q N 4.144 123.811 119.800 -0.221 0.000 2.296 201 Q HA 0.372 4.711 4.340 -0.002 0.000 0.257 201 Q C -0.514 175.402 176.000 -0.141 0.000 0.942 201 Q CA -0.585 55.126 55.803 -0.154 0.000 0.939 201 Q CB 1.709 30.376 28.738 -0.119 0.000 1.198 201 Q HN 0.618 nan 8.270 nan 0.000 0.429 202 L N 3.882 125.029 121.223 -0.126 0.000 2.287 202 L HA 0.220 4.559 4.340 -0.002 0.000 0.280 202 L C -0.818 176.009 176.870 -0.071 0.000 1.055 202 L CA -0.409 54.368 54.840 -0.105 0.000 0.863 202 L CB 0.926 42.915 42.059 -0.118 0.000 1.245 202 L HN 0.314 nan 8.230 nan 0.000 0.432 203 V N 5.343 125.220 119.914 -0.061 0.000 2.326 203 V HA 0.179 4.298 4.120 -0.002 0.000 0.249 203 V C 0.265 176.349 176.094 -0.017 0.000 1.114 203 V CA -0.442 61.829 62.300 -0.048 0.000 1.028 203 V CB -0.597 31.194 31.823 -0.054 0.000 1.170 203 V HN 0.925 nan 8.190 nan 0.000 0.494 204 N N 2.787 121.485 118.700 -0.004 0.000 2.458 204 N HA 0.200 4.939 4.740 -0.002 0.000 0.271 204 N C 1.012 176.580 175.510 0.096 0.000 1.210 204 N CA -0.904 52.178 53.050 0.052 0.000 0.978 204 N CB 0.798 39.317 38.487 0.052 0.000 1.206 204 N HN 0.517 nan 8.380 nan 0.000 0.536 205 W N 0.502 121.774 121.300 -0.046 0.000 2.333 205 W HA -0.258 4.401 4.660 -0.001 0.000 0.316 205 W C 0.717 177.203 176.519 -0.055 0.000 1.215 205 W CA 1.893 59.206 57.345 -0.053 0.000 1.278 205 W CB -0.061 29.372 29.460 -0.046 0.000 1.154 205 W HN 0.640 nan 8.180 nan 0.000 0.486 206 E N 0.401 120.510 120.200 -0.151 0.000 2.077 206 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 206 E C 2.008 178.440 176.600 -0.280 0.000 0.989 206 E CA 1.654 57.873 56.400 -0.300 0.000 0.800 206 E CB -0.917 28.721 29.700 -0.104 0.000 0.746 206 E HN 0.142 nan 8.360 nan 0.000 0.452 207 V N 1.034 120.843 119.914 -0.176 0.000 2.515 207 V HA -0.235 3.884 4.120 -0.002 0.000 0.250 207 V C 2.294 178.238 176.094 -0.250 0.000 1.058 207 V CA 2.359 64.556 62.300 -0.173 0.000 1.064 207 V CB -0.651 31.106 31.823 -0.111 0.000 0.675 207 V HN 0.594 nan 8.190 nan 0.000 0.461 208 T N -2.964 111.420 114.554 -0.283 0.000 2.857 208 T HA -0.119 4.230 4.350 -0.002 0.000 0.266 208 T C 1.804 176.248 174.700 -0.426 0.000 1.048 208 T CA 1.587 63.486 62.100 -0.336 0.000 1.139 208 T CB -0.456 68.273 68.868 -0.231 0.000 0.874 208 T HN 0.276 nan 8.240 nan 0.000 0.455 209 V N 2.869 122.424 119.914 -0.598 0.000 2.407 209 V HA -0.150 3.969 4.120 -0.002 0.000 0.248 209 V C 2.710 178.595 176.094 -0.347 0.000 1.055 209 V CA 1.956 63.904 62.300 -0.586 0.000 1.049 209 V CB -0.918 30.437 31.823 -0.780 0.000 0.662 209 V HN 0.674 nan 8.190 nan 0.000 0.455 210 N N -0.381 118.140 118.700 -0.299 0.000 2.515 210 N HA -0.064 4.675 4.740 -0.002 0.000 0.185 210 N C 0.902 176.293 175.510 -0.198 0.000 1.109 210 N CA 0.697 53.621 53.050 -0.210 0.000 0.903 210 N CB 0.241 38.623 38.487 -0.175 0.000 0.969 210 N HN 0.406 nan 8.380 nan 0.000 0.450 211 S N 1.288 116.833 115.700 -0.257 0.000 2.204 211 S HA 0.369 4.838 4.470 -0.002 0.000 0.178 211 S C -2.712 171.723 174.600 -0.276 0.000 1.493 211 S CA -1.348 56.687 58.200 -0.276 0.000 1.266 211 S CB 0.701 63.668 63.200 -0.388 0.000 1.232 211 S HN 0.175 nan 8.310 nan 0.000 0.406 212 P HA 0.479 nan 4.420 nan 0.000 0.301 212 P C -0.499 176.813 177.300 0.020 0.000 1.309 212 P CA -0.959 62.105 63.100 -0.061 0.000 0.782 212 P CB 0.760 32.388 31.700 -0.121 0.000 1.282 213 M N -1.946 117.640 119.600 -0.023 0.000 2.472 213 M HA 0.529 5.008 4.480 -0.002 0.000 0.331 213 M C -0.421 175.779 176.300 -0.166 0.000 1.170 213 M CA -0.387 54.831 55.300 -0.137 0.000 1.009 213 M CB 1.079 33.621 32.600 -0.096 0.000 1.672 213 M HN -0.031 nan 8.290 nan 0.000 0.453 214 T N 1.518 116.033 114.554 -0.065 0.000 2.918 214 T HA 0.087 4.436 4.350 -0.002 0.000 0.302 214 T C 0.396 175.130 174.700 0.057 0.000 1.045 214 T CA 0.125 62.226 62.100 0.003 0.000 1.114 214 T CB 0.487 69.422 68.868 0.112 0.000 0.965 214 T HN 0.812 nan 8.240 nan 0.000 0.540 215 W N 1.762 123.168 121.300 0.177 0.000 2.342 215 W HA -0.018 4.641 4.660 -0.001 0.000 0.297 215 W C 2.510 179.167 176.519 0.231 0.000 1.213 215 W CA 0.692 58.156 57.345 0.199 0.000 1.251 215 W CB -0.540 28.995 29.460 0.124 0.000 1.136 215 W HN 0.935 nan 8.180 nan 0.000 0.526 216 G N 0.170 109.194 108.800 0.374 0.000 2.446 216 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.217 216 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.217 216 G C 1.305 176.340 174.900 0.225 0.000 1.168 216 G CA 1.078 46.329 45.100 0.252 0.000 0.771 216 G HN 0.291 nan 8.290 nan 0.000 0.551 217 F N 0.250 120.260 119.950 0.101 0.000 2.095 217 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 217 F C 2.364 178.201 175.800 0.062 0.000 1.104 217 F CA 1.704 59.733 58.000 0.049 0.000 1.232 217 F CB -0.362 38.645 39.000 0.011 0.000 0.987 217 F HN 0.210 nan 8.300 nan 0.000 0.475 218 Y N 1.467 121.863 120.300 0.161 0.000 2.165 218 Y HA -0.288 4.261 4.550 -0.002 0.000 0.286 218 Y C 2.205 178.110 175.900 0.008 0.000 1.155 218 Y CA 2.187 60.328 58.100 0.070 0.000 1.164 218 Y CB -0.862 37.712 38.460 0.190 0.000 0.978 218 Y HN 0.095 nan 8.280 nan 0.000 0.513 219 D N 0.174 120.623 120.400 0.082 0.000 2.133 219 D HA -0.190 4.449 4.640 -0.002 0.000 0.195 219 D C 2.034 178.227 176.300 -0.179 0.000 0.997 219 D CA 1.797 55.773 54.000 -0.040 0.000 0.840 219 D CB -0.234 40.615 40.800 0.082 0.000 0.947 219 D HN 0.399 nan 8.370 nan 0.000 0.452 220 K N -0.201 120.075 120.400 -0.206 0.000 2.097 220 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 220 K C 2.024 178.409 176.600 -0.357 0.000 1.050 220 K CA 0.156 56.287 56.287 -0.260 0.000 0.938 220 K CB -0.152 32.184 32.500 -0.274 0.000 0.718 220 K HN 0.007 nan 8.250 nan 0.000 0.442 221 L N 0.991 121.905 121.223 -0.515 0.000 1.989 221 L HA -0.162 4.178 4.340 -0.002 0.000 0.211 221 L C 1.811 178.482 176.870 -0.331 0.000 1.071 221 L CA 1.661 56.215 54.840 -0.476 0.000 0.749 221 L CB -0.377 41.386 42.059 -0.493 0.000 0.890 221 L HN 0.101 nan 8.230 nan 0.000 0.431 222 V N -2.754 116.917 119.914 -0.404 0.000 3.620 222 V HA 0.216 4.335 4.120 -0.002 0.000 0.286 222 V C 1.129 177.117 176.094 -0.176 0.000 1.288 222 V CA 0.796 62.928 62.300 -0.281 0.000 1.178 222 V CB -1.163 30.444 31.823 -0.359 0.000 0.986 222 V HN 0.775 nan 8.190 nan 0.000 0.431 223 N N 0.073 118.670 118.700 -0.172 0.000 2.936 223 N HA -0.214 4.525 4.740 -0.002 0.000 0.236 223 N C 0.580 176.037 175.510 -0.089 0.000 0.930 223 N CA 1.238 54.220 53.050 -0.113 0.000 0.966 223 N CB -1.117 37.325 38.487 -0.076 0.000 1.090 223 N HN 0.755 nan 8.380 nan 0.000 0.592 237 N N 0.780 119.456 118.700 -0.039 0.000 2.471 237 N HA 0.313 5.052 4.740 -0.002 0.000 0.288 237 N C 0.477 175.894 175.510 -0.155 0.000 1.220 237 N CA -0.404 52.587 53.050 -0.097 0.000 0.893 237 N CB 0.748 39.195 38.487 -0.066 0.000 1.256 237 N HN 0.681 nan 8.380 nan 0.000 0.534 238 K N -0.643 119.541 120.400 -0.360 0.000 2.103 238 K HA -0.144 4.175 4.320 -0.002 0.000 0.207 238 K C 0.883 177.311 176.600 -0.287 0.000 1.048 238 K CA 1.375 57.417 56.287 -0.408 0.000 0.930 238 K CB -0.445 31.671 32.500 -0.640 0.000 0.716 238 K HN 0.666 nan 8.250 nan 0.000 0.444 239 W N 2.106 123.373 121.300 -0.056 0.000 2.355 239 W HA -0.090 4.569 4.660 -0.001 0.000 0.309 239 W C 2.559 179.105 176.519 0.045 0.000 1.206 239 W CA 0.625 57.944 57.345 -0.043 0.000 1.284 239 W CB -0.354 29.075 29.460 -0.052 0.000 1.145 239 W HN 0.102 nan 8.180 nan 0.000 0.502 240 Q N 0.521 120.448 119.800 0.212 0.000 2.079 240 Q HA -0.219 4.120 4.340 -0.002 0.000 0.200 240 Q C 2.120 178.177 176.000 0.095 0.000 0.974 240 Q CA 1.708 57.571 55.803 0.099 0.000 0.840 240 Q CB -0.451 28.299 28.738 0.019 0.000 0.898 240 Q HN 0.443 nan 8.270 nan 0.000 0.430 241 E N 0.560 120.815 120.200 0.092 0.000 2.058 241 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 241 E C 1.741 178.466 176.600 0.208 0.000 0.997 241 E CA 1.095 57.559 56.400 0.106 0.000 0.801 241 E CB -0.160 29.583 29.700 0.072 0.000 0.746 241 E HN 0.345 nan 8.360 nan 0.000 0.450 242 F N 1.144 121.160 119.950 0.111 0.000 2.134 242 F HA -0.147 4.379 4.527 -0.002 0.000 0.299 242 F C 2.010 177.937 175.800 0.211 0.000 1.097 242 F CA 1.541 59.648 58.000 0.179 0.000 1.264 242 F CB -0.076 38.948 39.000 0.041 0.000 1.001 242 F HN 0.017 nan 8.300 nan 0.000 0.479 243 I N 0.204 120.969 120.570 0.325 0.000 2.226 243 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 243 I C 2.466 178.707 176.117 0.206 0.000 1.100 243 I CA 1.741 63.168 61.300 0.212 0.000 1.374 243 I CB -0.665 37.416 38.000 0.136 0.000 1.057 243 I HN 0.259 nan 8.210 nan 0.000 0.413 244 E N 1.453 121.747 120.200 0.156 0.000 2.085 244 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 244 E C 2.143 178.858 176.600 0.192 0.000 0.994 244 E CA 1.469 57.985 56.400 0.193 0.000 0.801 244 E CB 0.117 29.869 29.700 0.086 0.000 0.743 244 E HN 0.399 nan 8.360 nan 0.000 0.453 245 K N 0.063 120.527 120.400 0.107 0.000 2.097 245 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 245 K C 2.206 178.812 176.600 0.011 0.000 1.050 245 K CA 0.840 57.131 56.287 0.007 0.000 0.938 245 K CB -0.133 32.322 32.500 -0.074 0.000 0.718 245 K HN 0.116 nan 8.250 nan 0.000 0.442 246 L N -0.110 121.141 121.223 0.047 0.000 2.093 246 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 246 L C 1.416 178.459 176.870 0.288 0.000 1.085 246 L CA 1.705 56.558 54.840 0.021 0.000 0.755 246 L CB -0.113 41.837 42.059 -0.182 0.000 0.904 246 L HN 0.021 nan 8.230 nan 0.000 0.435 247 F N -0.366 119.693 119.950 0.181 0.000 2.727 247 F HA 0.082 4.608 4.527 -0.002 0.000 0.302 247 F C 2.242 178.109 175.800 0.113 0.000 1.097 247 F CA 0.440 58.603 58.000 0.270 0.000 1.330 247 F CB -0.374 38.808 39.000 0.303 0.000 1.084 247 F HN 0.330 nan 8.300 nan 0.000 0.578 248 Q N 0.023 119.934 119.800 0.185 0.000 2.135 248 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 248 Q C 1.797 177.717 176.000 -0.133 0.000 0.981 248 Q CA 1.252 57.072 55.803 0.029 0.000 0.856 248 Q CB -0.286 28.445 28.738 -0.013 0.000 0.902 248 Q HN 0.188 nan 8.270 nan 0.000 0.425 249 R N 0.621 121.017 120.500 -0.173 0.000 2.062 249 R HA -0.012 4.327 4.340 -0.002 0.000 0.229 249 R C 2.398 178.436 176.300 -0.436 0.000 1.128 249 R CA 0.851 56.706 56.100 -0.408 0.000 0.960 249 R CB -1.185 28.950 30.300 -0.274 0.000 0.855 249 R HN 0.295 nan 8.270 nan 0.000 0.432 250 L N 2.057 123.113 121.223 -0.278 0.000 2.051 250 L HA -0.203 4.136 4.340 -0.002 0.000 0.214 250 L C 2.335 179.118 176.870 -0.144 0.000 1.076 250 L CA 1.932 56.586 54.840 -0.309 0.000 0.758 250 L CB -0.523 41.103 42.059 -0.722 0.000 0.890 250 L HN 0.278 nan 8.230 nan 0.000 0.433 251 E N -0.943 119.168 120.200 -0.148 0.000 2.051 251 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 251 E C 2.063 178.436 176.600 -0.379 0.000 0.991 251 E CA 1.121 57.316 56.400 -0.342 0.000 0.799 251 E CB -0.170 29.364 29.700 -0.276 0.000 0.748 251 E HN 0.630 nan 8.360 nan 0.000 0.449 252 A N 0.086 122.688 122.820 -0.362 0.000 1.969 252 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 252 A C 1.891 179.299 177.584 -0.293 0.000 1.169 252 A CA 0.874 52.687 52.037 -0.374 0.000 0.635 252 A CB -0.711 18.009 19.000 -0.466 0.000 0.810 252 A HN 0.341 nan 8.150 nan 0.000 0.445 253 F N 0.207 120.042 119.950 -0.192 0.000 2.163 253 F HA -0.116 4.410 4.527 -0.002 0.000 0.297 253 F C 2.860 178.583 175.800 -0.127 0.000 1.094 253 F CA 1.439 59.334 58.000 -0.176 0.000 1.290 253 F CB 0.047 38.896 39.000 -0.251 0.000 1.017 253 F HN 0.398 nan 8.300 nan 0.000 0.483 254 T N -2.705 111.892 114.554 0.073 0.000 3.000 254 T HA 0.150 4.499 4.350 -0.002 0.000 0.248 254 T C 1.008 175.712 174.700 0.007 0.000 1.034 254 T CA -0.366 61.797 62.100 0.104 0.000 1.060 254 T CB 0.044 69.057 68.868 0.241 0.000 0.983 254 T HN -0.005 nan 8.240 nan 0.000 0.482 275 T N -1.624 112.998 114.554 0.112 0.000 2.888 275 T HA 0.649 4.998 4.350 -0.002 0.000 0.284 275 T C -0.758 173.781 174.700 -0.268 0.000 1.017 275 T CA -0.414 61.610 62.100 -0.126 0.000 1.022 275 T CB 2.090 70.910 68.868 -0.079 0.000 1.013 275 T HN 0.313 nan 8.240 nan 0.000 0.465 276 C N 4.032 123.012 119.300 -0.533 0.000 2.301 276 C HA 0.706 5.165 4.460 -0.002 0.000 0.323 276 C C -0.280 174.614 174.990 -0.160 0.000 1.265 276 C CA -0.410 58.316 59.018 -0.486 0.000 1.503 276 C CB -0.656 26.377 27.740 -1.179 0.000 2.195 276 C HN 0.856 nan 8.230 nan 0.000 0.477 277 V N 7.023 126.922 119.914 -0.024 0.000 2.461 277 V HA 0.360 4.479 4.120 -0.002 0.000 0.275 277 V C 0.178 176.359 176.094 0.144 0.000 1.047 277 V CA -0.165 62.135 62.300 -0.000 0.000 0.955 277 V CB 1.445 33.224 31.823 -0.073 0.000 0.988 277 V HN 0.699 nan 8.190 nan 0.000 0.471 278 V N 6.967 126.983 119.914 0.170 0.000 2.361 278 V HA 0.206 4.325 4.120 -0.002 0.000 0.252 278 V C -1.720 174.491 176.094 0.195 0.000 0.986 278 V CA -1.008 61.472 62.300 0.299 0.000 1.033 278 V CB 0.736 32.823 31.823 0.440 0.000 1.282 278 V HN 0.703 nan 8.190 nan 0.000 0.514 279 P HA -0.134 nan 4.420 nan 0.000 0.215 279 P C 1.170 178.510 177.300 0.066 0.000 1.157 279 P CA 1.406 64.551 63.100 0.075 0.000 0.874 279 P CB 0.319 32.121 31.700 0.170 0.000 0.790 280 D N -0.808 119.658 120.400 0.111 0.000 2.178 280 D HA -0.115 4.524 4.640 -0.002 0.000 0.201 280 D C 1.967 178.326 176.300 0.099 0.000 0.980 280 D CA 1.470 55.523 54.000 0.089 0.000 0.842 280 D CB -0.732 40.124 40.800 0.093 0.000 0.948 280 D HN 0.089 nan 8.370 nan 0.000 0.472 281 A N 0.558 123.479 122.820 0.168 0.000 1.972 281 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 281 A C 2.493 180.214 177.584 0.229 0.000 1.169 281 A CA 0.952 53.139 52.037 0.251 0.000 0.635 281 A CB -0.538 18.713 19.000 0.418 0.000 0.810 281 A HN 0.151 nan 8.150 nan 0.000 0.446 282 V N -0.212 119.710 119.914 0.014 0.000 2.358 282 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 282 V C 3.036 179.080 176.094 -0.083 0.000 1.047 282 V CA 1.749 63.917 62.300 -0.220 0.000 1.035 282 V CB -1.224 30.337 31.823 -0.437 0.000 0.658 282 V HN 0.603 nan 8.190 nan 0.000 0.452 283 A N -0.048 122.748 122.820 -0.039 0.000 1.883 283 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 283 A C 2.395 179.974 177.584 -0.007 0.000 1.186 283 A CA 2.219 54.240 52.037 -0.025 0.000 0.624 283 A CB -0.750 18.244 19.000 -0.010 0.000 0.822 283 A HN 0.335 nan 8.150 nan 0.000 0.444 284 V N -0.389 119.537 119.914 0.020 0.000 2.427 284 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 284 V C 2.490 178.594 176.094 0.017 0.000 1.051 284 V CA 1.867 64.176 62.300 0.016 0.000 1.048 284 V CB -0.714 31.123 31.823 0.023 0.000 0.666 284 V HN 0.606 nan 8.190 nan 0.000 0.456 285 L N -0.145 121.106 121.223 0.047 0.000 2.017 285 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 285 L C 2.362 179.238 176.870 0.009 0.000 1.073 285 L CA 1.834 56.706 54.840 0.052 0.000 0.745 285 L CB -0.424 41.716 42.059 0.136 0.000 0.894 285 L HN 0.110 nan 8.230 nan 0.000 0.432 286 V N 0.165 120.070 119.914 -0.015 0.000 2.332 286 V HA -0.323 3.796 4.120 -0.002 0.000 0.248 286 V C 2.798 178.875 176.094 -0.028 0.000 1.055 286 V CA 1.684 63.965 62.300 -0.031 0.000 1.038 286 V CB -1.289 30.504 31.823 -0.049 0.000 0.651 286 V HN 0.635 nan 8.190 nan 0.000 0.450 287 A N 0.454 123.259 122.820 -0.025 0.000 1.902 287 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 287 A C 2.120 179.690 177.584 -0.022 0.000 1.181 287 A CA 2.140 54.162 52.037 -0.025 0.000 0.623 287 A CB -0.436 18.551 19.000 -0.020 0.000 0.818 287 A HN 0.701 nan 8.150 nan 0.000 0.443 288 I N -5.198 115.359 120.570 -0.023 0.000 3.708 288 I HA 0.247 4.417 4.170 -0.002 0.000 0.302 288 I C 0.306 176.407 176.117 -0.028 0.000 1.255 288 I CA 0.095 61.377 61.300 -0.031 0.000 1.362 288 I CB 0.148 38.121 38.000 -0.046 0.000 1.100 288 I HN 0.006 nan 8.210 nan 0.000 0.434 289 R N 2.761 123.250 120.500 -0.018 0.000 2.477 289 R HA 0.337 4.676 4.340 -0.002 0.000 0.285 289 R C -2.023 174.269 176.300 -0.013 0.000 1.415 289 R CA -1.556 54.535 56.100 -0.014 0.000 1.446 289 R CB 0.822 31.118 30.300 -0.006 0.000 1.110 289 R HN 0.117 nan 8.270 nan 0.000 0.590 290 P HA -0.212 nan 4.420 nan 0.000 0.222 290 P C 0.813 178.105 177.300 -0.014 0.000 1.147 290 P CA 1.196 64.286 63.100 -0.016 0.000 0.790 290 P CB 0.363 32.054 31.700 -0.014 0.000 0.780 291 E N 0.885 121.079 120.200 -0.010 0.000 2.478 291 E HA -0.090 4.259 4.350 -0.002 0.000 0.198 291 E C 1.535 178.130 176.600 -0.009 0.000 1.046 291 E CA 1.115 57.510 56.400 -0.008 0.000 0.870 291 E CB -0.884 28.813 29.700 -0.006 0.000 0.818 291 E HN 0.343 nan 8.360 nan 0.000 0.527 292 S N 0.309 116.003 115.700 -0.010 0.000 2.522 292 S HA 0.036 4.505 4.470 -0.002 0.000 0.227 292 S C 1.014 175.600 174.600 -0.024 0.000 0.986 292 S CA -0.179 58.015 58.200 -0.011 0.000 0.929 292 S CB -0.197 63.002 63.200 -0.002 0.000 0.769 292 S HN 0.063 nan 8.310 nan 0.000 0.529 293 V N 3.167 123.067 119.914 -0.024 0.000 2.387 293 V HA 0.226 4.345 4.120 -0.002 0.000 0.260 293 V C 1.066 177.149 176.094 -0.019 0.000 1.054 293 V CA -0.000 62.283 62.300 -0.028 0.000 0.967 293 V CB 0.454 32.261 31.823 -0.027 0.000 1.036 293 V HN 0.512 nan 8.190 nan 0.000 0.481 294 L N 2.469 123.679 121.223 -0.021 0.000 2.375 294 L HA 0.305 4.644 4.340 -0.002 0.000 0.215 294 L C 0.500 177.367 176.870 -0.005 0.000 1.108 294 L CA 0.797 55.629 54.840 -0.014 0.000 0.830 294 L CB 0.276 42.323 42.059 -0.020 0.000 0.959 294 L HN 0.603 nan 8.230 nan 0.000 0.457 295 D N -0.869 119.529 120.400 -0.003 0.000 2.837 295 D HA 0.442 5.081 4.640 -0.002 0.000 0.220 295 D C -1.216 175.102 176.300 0.030 0.000 1.236 295 D CA 0.051 54.061 54.000 0.017 0.000 0.838 295 D CB 2.254 43.063 40.800 0.014 0.000 1.647 295 D HN -0.004 nan 8.370 nan 0.000 0.486 296 S N 0.722 116.460 115.700 0.063 0.000 2.611 296 S HA 0.735 5.204 4.470 -0.002 0.000 0.268 296 S C -1.736 172.972 174.600 0.180 0.000 1.156 296 S CA -0.894 57.357 58.200 0.084 0.000 0.817 296 S CB 1.535 64.748 63.200 0.021 0.000 1.122 296 S HN 0.267 nan 8.310 nan 0.000 0.466 297 F N 1.482 121.411 119.950 -0.035 0.000 2.612 297 F HA 0.645 5.171 4.527 -0.001 0.000 0.332 297 F C -1.361 174.364 175.800 -0.125 0.000 1.167 297 F CA -1.107 56.862 58.000 -0.053 0.000 0.970 297 F CB 1.493 40.486 39.000 -0.012 0.000 1.234 297 F HN 0.727 nan 8.300 nan 0.000 0.453 298 L N 6.510 127.373 121.223 -0.599 0.000 2.315 298 L HA 0.658 4.997 4.340 -0.002 0.000 0.283 298 L C -0.192 176.197 176.870 -0.801 0.000 1.089 298 L CA 0.817 55.329 54.840 -0.546 0.000 0.833 298 L CB 0.458 42.327 42.059 -0.316 0.000 1.170 298 L HN 0.814 nan 8.230 nan 0.000 0.442 299 T N 3.162 117.350 114.554 -0.610 0.000 2.630 299 T HA 0.292 4.641 4.350 -0.002 0.000 0.300 299 T C -1.714 172.780 174.700 -0.343 0.000 1.261 299 T CA -0.400 61.396 62.100 -0.506 0.000 1.060 299 T CB 0.126 68.650 68.868 -0.574 0.000 1.670 299 T HN 0.339 nan 8.240 nan 0.000 0.473 300 Y N 1.670 121.742 120.300 -0.379 0.000 2.326 300 Y HA 0.677 5.226 4.550 -0.002 0.000 0.337 300 Y C -0.939 174.750 175.900 -0.351 0.000 1.023 300 Y CA -0.303 57.554 58.100 -0.404 0.000 1.143 300 Y CB 0.712 38.977 38.460 -0.327 0.000 1.183 300 Y HN 0.419 nan 8.280 nan 0.000 0.485 301 V N 5.812 125.088 119.914 -1.062 0.000 2.789 301 V HA 0.630 4.749 4.120 -0.002 0.000 0.311 301 V C -0.337 175.198 176.094 -0.931 0.000 1.073 301 V CA -0.604 61.218 62.300 -0.798 0.000 0.921 301 V CB 2.029 33.553 31.823 -0.497 0.000 1.009 301 V HN 0.881 nan 8.190 nan 0.000 0.426 302 T N 2.253 116.456 114.554 -0.584 0.000 2.754 302 T HA 0.711 5.060 4.350 -0.002 0.000 0.296 302 T C -1.786 172.802 174.700 -0.187 0.000 1.205 302 T CA -0.275 61.608 62.100 -0.361 0.000 1.009 302 T CB 1.994 70.701 68.868 -0.268 0.000 1.368 302 T HN 0.403 nan 8.240 nan 0.000 0.509 303 V N 2.498 122.342 119.914 -0.118 0.000 2.495 303 V HA 0.545 4.664 4.120 -0.002 0.000 0.298 303 V C -0.238 175.810 176.094 -0.076 0.000 1.031 303 V CA -0.861 61.387 62.300 -0.086 0.000 0.871 303 V CB 1.467 33.246 31.823 -0.073 0.000 0.988 303 V HN 0.901 nan 8.190 nan 0.000 0.432 304 E N 3.251 123.410 120.200 -0.068 0.000 2.366 304 E HA 0.194 4.543 4.350 -0.002 0.000 0.266 304 E C 0.275 176.791 176.600 -0.140 0.000 1.015 304 E CA 0.316 56.669 56.400 -0.079 0.000 0.906 304 E CB 0.808 30.481 29.700 -0.044 0.000 0.979 304 E HN 0.592 nan 8.360 nan 0.000 0.443 305 L N 4.028 125.070 121.223 -0.303 0.000 2.408 305 L HA 0.091 4.430 4.340 -0.002 0.000 0.215 305 L C 1.129 177.747 176.870 -0.420 0.000 1.081 305 L CA 0.115 54.679 54.840 -0.460 0.000 0.840 305 L CB -0.077 41.518 42.059 -0.774 0.000 1.002 305 L HN 0.616 nan 8.230 nan 0.000 0.468 306 H N -0.564 118.523 119.070 0.027 0.000 2.827 306 H HA 0.276 4.831 4.556 -0.002 0.000 0.269 306 H C 1.097 176.438 175.328 0.021 0.000 1.031 306 H CA 0.150 56.213 56.048 0.025 0.000 1.202 306 H CB 0.215 29.991 29.762 0.024 0.000 1.511 306 H HN 0.141 nan 8.280 nan 0.000 0.517 307 G N 0.832 109.678 108.800 0.077 0.000 2.544 307 G HA2 0.096 4.055 3.960 -0.002 0.000 0.242 307 G HA3 0.096 4.055 3.960 -0.002 0.000 0.242 307 G C 1.071 175.996 174.900 0.042 0.000 1.247 307 G CA -0.390 44.741 45.100 0.052 0.000 0.840 307 G HN 0.236 nan 8.290 nan 0.000 0.578 308 R N 0.222 120.743 120.500 0.035 0.000 2.056 308 R HA -0.027 4.312 4.340 -0.002 0.000 0.227 308 R C 2.127 178.432 176.300 0.009 0.000 1.149 308 R CA 1.648 57.766 56.100 0.028 0.000 0.937 308 R CB -0.090 30.226 30.300 0.026 0.000 0.835 308 R HN 0.612 nan 8.270 nan 0.000 0.430 309 E N -0.928 119.269 120.200 -0.004 0.000 2.385 309 E HA -0.034 4.315 4.350 -0.002 0.000 0.194 309 E C 1.042 177.604 176.600 -0.064 0.000 1.013 309 E CA 1.274 57.658 56.400 -0.028 0.000 0.866 309 E CB 0.690 30.381 29.700 -0.016 0.000 0.832 309 E HN 0.486 nan 8.360 nan 0.000 0.500 310 T N -1.724 112.801 114.554 -0.048 0.000 3.134 310 T HA 0.167 4.516 4.350 -0.002 0.000 0.260 310 T C 0.698 175.354 174.700 -0.073 0.000 1.027 310 T CA -0.607 61.455 62.100 -0.062 0.000 0.913 310 T CB -0.083 68.771 68.868 -0.024 0.000 1.046 310 T HN -0.066 nan 8.240 nan 0.000 0.553 311 R N 1.183 121.642 120.500 -0.067 0.000 2.502 311 R HA 0.370 4.709 4.340 -0.002 0.000 0.292 311 R C 1.457 177.717 176.300 -0.066 0.000 0.998 311 R CA 1.500 57.578 56.100 -0.035 0.000 1.056 311 R CB -0.614 29.710 30.300 0.041 0.000 0.939 311 R HN 0.413 nan 8.270 nan 0.000 0.411 312 G N 2.047 110.832 108.800 -0.024 0.000 2.225 312 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.254 312 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.254 312 G C 0.262 175.128 174.900 -0.058 0.000 0.988 312 G CA 0.052 45.142 45.100 -0.016 0.000 0.625 312 G HN 1.024 nan 8.290 nan 0.000 0.527 313 A N 0.345 123.121 122.820 -0.072 0.000 2.520 313 A HA 0.537 4.856 4.320 -0.002 0.000 0.235 313 A C 0.802 178.360 177.584 -0.043 0.000 1.065 313 A CA 1.489 53.495 52.037 -0.053 0.000 0.764 313 A CB 0.177 19.155 19.000 -0.037 0.000 1.002 313 A HN 0.905 nan 8.150 nan 0.000 0.502 314 T N 2.225 116.760 114.554 -0.031 0.000 2.728 314 T HA 0.382 4.731 4.350 -0.002 0.000 0.296 314 T C -0.268 174.410 174.700 -0.037 0.000 0.940 314 T CA -0.098 61.973 62.100 -0.047 0.000 1.013 314 T CB -0.155 68.693 68.868 -0.033 0.000 0.912 314 T HN 0.616 nan 8.240 nan 0.000 0.484 315 C N 5.273 124.527 119.300 -0.075 0.000 2.295 315 C HA 0.637 5.096 4.460 -0.002 0.000 0.331 315 C C 0.361 175.263 174.990 -0.148 0.000 1.280 315 C CA -1.092 57.893 59.018 -0.056 0.000 1.746 315 C CB -1.139 26.584 27.740 -0.028 0.000 2.328 315 C HN 0.782 nan 8.230 nan 0.000 0.521 316 I N 2.379 122.859 120.570 -0.150 0.000 2.466 316 I HA 0.215 4.384 4.170 -0.002 0.000 0.289 316 I C -0.422 175.485 176.117 -0.349 0.000 1.026 316 I CA -0.042 61.024 61.300 -0.390 0.000 1.078 316 I CB 1.515 39.103 38.000 -0.686 0.000 1.249 316 I HN 0.518 nan 8.210 nan 0.000 0.429 317 D N 5.660 125.912 120.400 -0.246 0.000 2.508 317 D HA 0.090 4.730 4.640 -0.002 0.000 0.224 317 D C 0.607 176.854 176.300 -0.088 0.000 1.171 317 D CA -0.041 53.927 54.000 -0.053 0.000 1.006 317 D CB 0.282 41.129 40.800 0.078 0.000 1.073 317 D HN 0.384 nan 8.370 nan 0.000 0.513 318 W N 1.362 122.624 121.300 -0.063 0.000 2.363 318 W HA -0.143 4.517 4.660 -0.000 0.000 0.296 318 W C 1.097 177.360 176.519 -0.426 0.000 1.212 318 W CA 0.517 57.653 57.345 -0.348 0.000 1.260 318 W CB -0.198 28.784 29.460 -0.797 0.000 1.131 318 W HN 0.468 nan 8.180 nan 0.000 0.530 319 Y N -0.740 119.744 120.300 0.306 0.000 2.481 319 Y HA 0.378 4.927 4.550 -0.003 0.000 0.247 319 Y C 1.758 177.755 175.900 0.162 0.000 1.151 319 Y CA -0.510 57.716 58.100 0.210 0.000 1.238 319 Y CB -0.553 37.997 38.460 0.149 0.000 1.179 319 Y HN -0.266 nan 8.280 nan 0.000 0.524 320 G N 1.763 110.709 108.800 0.243 0.000 2.287 320 G HA2 0.239 4.198 3.960 -0.002 0.000 0.235 320 G HA3 0.239 4.198 3.960 -0.002 0.000 0.235 320 G C 0.382 175.362 174.900 0.134 0.000 1.258 320 G CA 0.341 45.533 45.100 0.154 0.000 0.884 320 G HN 0.229 nan 8.290 nan 0.000 0.518 321 T N -0.745 113.871 114.554 0.103 0.000 2.922 321 T HA 0.411 4.760 4.350 -0.002 0.000 0.281 321 T C 1.109 175.840 174.700 0.052 0.000 1.005 321 T CA -0.357 61.791 62.100 0.081 0.000 0.982 321 T CB 2.008 70.923 68.868 0.078 0.000 1.158 321 T HN 0.511 nan 8.240 nan 0.000 0.566 322 E N 0.178 120.405 120.200 0.044 0.000 2.077 322 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 322 E C 2.026 178.645 176.600 0.032 0.000 0.989 322 E CA 1.551 57.973 56.400 0.036 0.000 0.800 322 E CB -0.070 29.650 29.700 0.033 0.000 0.746 322 E HN 0.742 nan 8.360 nan 0.000 0.452 323 Q N 0.028 119.847 119.800 0.031 0.000 2.020 323 Q HA -0.113 4.226 4.340 -0.002 0.000 0.198 323 Q C 2.399 178.412 176.000 0.022 0.000 0.974 323 Q CA 1.655 57.472 55.803 0.024 0.000 0.829 323 Q CB -0.348 28.405 28.738 0.024 0.000 0.894 323 Q HN 0.209 nan 8.270 nan 0.000 0.433 324 S N 1.029 116.747 115.700 0.030 0.000 2.374 324 S HA -0.228 4.241 4.470 -0.002 0.000 0.227 324 S C 2.056 176.661 174.600 0.008 0.000 1.037 324 S CA 1.545 59.761 58.200 0.027 0.000 1.024 324 S CB -0.364 62.864 63.200 0.048 0.000 0.861 324 S HN 0.312 nan 8.310 nan 0.000 0.456 325 M N 1.147 120.749 119.600 0.005 0.000 2.254 325 M HA 0.077 4.556 4.480 -0.002 0.000 0.265 325 M C 2.728 179.017 176.300 -0.018 0.000 1.066 325 M CA 1.310 56.593 55.300 -0.029 0.000 1.123 325 M CB -0.642 31.948 32.600 -0.017 0.000 1.388 325 M HN 0.589 nan 8.290 nan 0.000 0.425 326 A N 0.395 123.219 122.820 0.007 0.000 1.897 326 A HA -0.159 4.161 4.320 -0.002 0.000 0.215 326 A C 2.111 179.693 177.584 -0.003 0.000 1.181 326 A CA 1.617 53.660 52.037 0.009 0.000 0.620 326 A CB -0.533 18.475 19.000 0.013 0.000 0.821 326 A HN 0.369 nan 8.150 nan 0.000 0.443 327 K N -0.278 120.120 120.400 -0.003 0.000 2.113 327 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 327 K C 1.140 177.732 176.600 -0.013 0.000 1.047 327 K CA 1.743 58.027 56.287 -0.005 0.000 0.928 327 K CB -0.091 32.410 32.500 0.001 0.000 0.716 327 K HN 0.388 nan 8.250 nan 0.000 0.446 328 K N -1.160 119.223 120.400 -0.028 0.000 2.440 328 K HA 0.116 4.435 4.320 -0.002 0.000 0.206 328 K C 0.257 176.818 176.600 -0.064 0.000 1.025 328 K CA 0.428 56.688 56.287 -0.045 0.000 1.135 328 K CB 1.158 33.622 32.500 -0.059 0.000 0.856 328 K HN 0.354 nan 8.250 nan 0.000 0.502 329 G N 2.340 111.118 108.800 -0.036 0.000 2.179 329 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.257 329 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.257 329 G C -0.143 174.775 174.900 0.029 0.000 1.010 329 G CA 0.257 45.355 45.100 -0.003 0.000 0.736 329 G HN 0.292 nan 8.290 nan 0.000 0.513 330 R N -1.278 119.166 120.500 -0.093 0.000 2.573 330 R HA 0.703 5.042 4.340 -0.002 0.000 0.272 330 R C 0.211 176.616 176.300 0.175 0.000 1.009 330 R CA -0.158 55.774 56.100 -0.280 0.000 1.059 330 R CB 0.952 30.792 30.300 -0.766 0.000 1.112 330 R HN 0.599 nan 8.270 nan 0.000 0.517 331 W N -0.802 120.450 121.300 -0.080 0.000 3.025 331 W HA 0.431 5.090 4.660 -0.001 0.000 0.343 331 W C -1.064 175.518 176.519 0.105 0.000 1.246 331 W CA -1.276 56.078 57.345 0.015 0.000 1.178 331 W CB 0.682 30.152 29.460 0.017 0.000 1.463 331 W HN 0.214 nan 8.180 nan 0.000 0.578 332 R N 3.153 123.648 120.500 -0.009 0.000 2.605 332 R HA 0.025 4.364 4.340 -0.002 0.000 0.271 332 R C 0.631 176.770 176.300 -0.268 0.000 1.418 332 R CA 0.013 56.010 56.100 -0.171 0.000 1.102 332 R CB -0.335 29.905 30.300 -0.099 0.000 1.131 332 R HN 0.541 nan 8.270 nan 0.000 0.554 333 N N 0.431 118.787 118.700 -0.573 0.000 2.236 333 N HA -0.022 4.717 4.740 -0.002 0.000 0.196 333 N C -0.192 175.159 175.510 -0.266 0.000 1.114 333 N CA -0.225 52.556 53.050 -0.447 0.000 0.859 333 N CB 0.525 38.501 38.487 -0.851 0.000 0.982 333 N HN 0.290 nan 8.380 nan 0.000 0.493 334 C N 0.725 119.844 119.300 -0.302 0.000 2.871 334 C HA 0.458 4.917 4.460 -0.002 0.000 0.378 334 C C -1.541 173.292 174.990 -0.262 0.000 1.052 334 C CA -1.054 57.797 59.018 -0.279 0.000 1.250 334 C CB 0.401 27.941 27.740 -0.333 0.000 1.689 334 C HN 0.367 nan 8.230 nan 0.000 0.506 335 N N 3.674 122.251 118.700 -0.205 0.000 2.462 335 N HA 0.473 5.212 4.740 -0.002 0.000 0.242 335 N C -0.666 174.761 175.510 -0.139 0.000 1.010 335 N CA -0.130 52.817 53.050 -0.172 0.000 0.939 335 N CB 1.294 39.705 38.487 -0.127 0.000 1.127 335 N HN 0.531 nan 8.380 nan 0.000 0.509 336 V N 5.228 125.068 119.914 -0.124 0.000 2.389 336 V HA 0.229 4.348 4.120 -0.002 0.000 0.264 336 V C 0.415 176.505 176.094 -0.007 0.000 1.049 336 V CA -0.658 61.599 62.300 -0.072 0.000 0.932 336 V CB 0.288 32.063 31.823 -0.081 0.000 1.011 336 V HN 0.502 nan 8.190 nan 0.000 0.475 337 I N 5.763 126.319 120.570 -0.023 0.000 2.471 337 I HA 0.174 4.343 4.170 -0.002 0.000 0.286 337 I C 1.405 177.524 176.117 0.003 0.000 1.079 337 I CA 0.389 61.679 61.300 -0.017 0.000 1.398 337 I CB 0.915 38.887 38.000 -0.046 0.000 1.403 337 I HN 0.776 nan 8.210 nan 0.000 0.530 338 T N 2.137 116.702 114.554 0.018 0.000 2.971 338 T HA 0.200 4.549 4.350 -0.002 0.000 0.252 338 T C 0.570 175.255 174.700 -0.024 0.000 1.022 338 T CA -0.167 61.944 62.100 0.019 0.000 0.980 338 T CB 0.626 69.533 68.868 0.065 0.000 1.044 338 T HN 0.523 nan 8.240 nan 0.000 0.501 339 K N 0.929 121.309 120.400 -0.033 0.000 2.535 339 K HA 0.608 4.927 4.320 -0.002 0.000 0.251 339 K C -2.013 174.548 176.600 -0.064 0.000 0.942 339 K CA -0.653 55.600 56.287 -0.056 0.000 0.798 339 K CB 2.693 35.167 32.500 -0.044 0.000 1.267 339 K HN 0.001 nan 8.250 nan 0.000 0.434 340 V N 2.460 122.317 119.914 -0.094 0.000 2.581 340 V HA 0.202 4.321 4.120 -0.002 0.000 0.303 340 V C -0.424 175.621 176.094 -0.081 0.000 1.041 340 V CA -0.793 61.447 62.300 -0.099 0.000 0.907 340 V CB 1.715 33.441 31.823 -0.161 0.000 0.994 340 V HN 0.809 nan 8.190 nan 0.000 0.442 341 D N 3.078 123.449 120.400 -0.048 0.000 2.348 341 D HA -0.003 4.636 4.640 -0.002 0.000 0.259 341 D C 0.987 177.285 176.300 -0.002 0.000 1.296 341 D CA 0.313 54.299 54.000 -0.023 0.000 0.931 341 D CB 0.480 41.275 40.800 -0.008 0.000 1.067 341 D HN 0.602 nan 8.370 nan 0.000 0.503 342 N N 3.608 122.299 118.700 -0.015 0.000 2.166 342 N HA -0.202 4.537 4.740 -0.002 0.000 0.186 342 N C 1.451 176.982 175.510 0.035 0.000 1.019 342 N CA 1.338 54.398 53.050 0.017 0.000 0.856 342 N CB 0.116 38.585 38.487 -0.030 0.000 0.993 342 N HN 0.550 nan 8.380 nan 0.000 0.426 343 E N -0.426 119.775 120.200 0.000 0.000 2.085 343 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 343 E C 1.924 178.527 176.600 0.004 0.000 0.994 343 E CA 1.247 57.641 56.400 -0.010 0.000 0.801 343 E CB -0.067 29.629 29.700 -0.007 0.000 0.743 343 E HN 0.436 nan 8.360 nan 0.000 0.453 344 M N -0.427 119.190 119.600 0.028 0.000 2.175 344 M HA -0.115 4.365 4.480 -0.002 0.000 0.264 344 M C 2.016 178.358 176.300 0.070 0.000 1.063 344 M CA 0.950 56.273 55.300 0.037 0.000 1.119 344 M CB -0.178 32.444 32.600 0.035 0.000 1.377 344 M HN 0.208 nan 8.290 nan 0.000 0.415 345 F N 1.418 121.319 119.950 -0.081 0.000 2.075 345 F HA -0.202 4.324 4.527 -0.002 0.000 0.297 345 F C 1.849 177.582 175.800 -0.111 0.000 1.113 345 F CA 1.644 59.587 58.000 -0.094 0.000 1.218 345 F CB -0.505 38.425 39.000 -0.116 0.000 0.984 345 F HN -0.029 nan 8.300 nan 0.000 0.472 346 L N 0.238 121.290 121.223 -0.285 0.000 2.083 346 L HA -0.243 4.096 4.340 -0.002 0.000 0.209 346 L C 2.630 179.424 176.870 -0.127 0.000 1.083 346 L CA 1.762 56.319 54.840 -0.471 0.000 0.752 346 L CB -0.898 40.829 42.059 -0.554 0.000 0.899 346 L HN 0.151 nan 8.230 nan 0.000 0.433 347 K N 0.621 120.984 120.400 -0.061 0.000 2.097 347 K HA -0.183 4.136 4.320 -0.002 0.000 0.206 347 K C 2.108 178.688 176.600 -0.034 0.000 1.049 347 K CA 1.389 57.673 56.287 -0.005 0.000 0.933 347 K CB -0.002 32.497 32.500 -0.001 0.000 0.717 347 K HN 0.280 nan 8.250 nan 0.000 0.442 348 A N 1.353 124.125 122.820 -0.079 0.000 1.930 348 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 348 A C 2.128 179.636 177.584 -0.126 0.000 1.175 348 A CA 0.958 52.942 52.037 -0.089 0.000 0.627 348 A CB -0.440 18.523 19.000 -0.063 0.000 0.815 348 A HN 0.282 nan 8.150 nan 0.000 0.443 349 L N -1.289 119.811 121.223 -0.204 0.000 2.046 349 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 349 L C 2.818 179.669 176.870 -0.031 0.000 1.077 349 L CA 1.514 56.267 54.840 -0.145 0.000 0.747 349 L CB -0.515 41.437 42.059 -0.178 0.000 0.896 349 L HN 0.370 nan 8.230 nan 0.000 0.432 350 R N 0.133 120.656 120.500 0.039 0.000 2.091 350 R HA -0.177 4.162 4.340 -0.002 0.000 0.238 350 R C 1.867 178.150 176.300 -0.027 0.000 1.136 350 R CA 1.698 57.807 56.100 0.015 0.000 0.959 350 R CB -0.169 30.167 30.300 0.061 0.000 0.856 350 R HN 0.345 nan 8.270 nan 0.000 0.437 351 D N 0.287 120.666 120.400 -0.036 0.000 2.218 351 D HA -0.134 4.506 4.640 -0.002 0.000 0.204 351 D C 1.780 178.031 176.300 -0.083 0.000 0.976 351 D CA 0.904 54.877 54.000 -0.044 0.000 0.853 351 D CB -0.085 40.688 40.800 -0.044 0.000 0.939 351 D HN 0.307 nan 8.370 nan 0.000 0.481 352 I N 0.697 121.197 120.570 -0.117 0.000 2.163 352 I HA -0.231 3.938 4.170 -0.002 0.000 0.243 352 I C 2.372 178.359 176.117 -0.217 0.000 1.085 352 I CA 1.020 62.207 61.300 -0.188 0.000 1.347 352 I CB -0.331 37.593 38.000 -0.128 0.000 1.044 352 I HN -0.013 nan 8.210 nan 0.000 0.408 353 V N -2.060 117.802 119.914 -0.086 0.000 3.461 353 V HA -0.021 4.098 4.120 -0.002 0.000 0.267 353 V C 1.360 177.502 176.094 0.079 0.000 1.186 353 V CA 1.074 63.388 62.300 0.023 0.000 1.154 353 V CB -0.679 31.163 31.823 0.032 0.000 0.802 353 V HN 0.408 nan 8.190 nan 0.000 0.474 354 E N -0.698 119.510 120.200 0.013 0.000 2.501 354 E HA 0.193 4.542 4.350 -0.002 0.000 0.200 354 E C -0.159 176.476 176.600 0.058 0.000 1.016 354 E CA -0.505 55.926 56.400 0.050 0.000 0.921 354 E CB 0.301 30.013 29.700 0.020 0.000 1.034 354 E HN 0.721 nan 8.360 nan 0.000 0.468 355 Y N 1.460 121.652 120.300 -0.181 0.000 2.442 355 Y HA 0.142 4.691 4.550 -0.002 0.000 0.330 355 Y C -0.473 175.437 175.900 0.016 0.000 1.129 355 Y CA -0.422 57.558 58.100 -0.200 0.000 1.365 355 Y CB 0.519 38.688 38.460 -0.485 0.000 1.233 355 Y HN -0.304 nan 8.280 nan 0.000 0.529 356 V N 7.022 126.632 119.914 -0.507 0.000 2.487 356 V HA 0.646 4.765 4.120 -0.002 0.000 0.298 356 V C 0.381 175.990 176.094 -0.808 0.000 1.028 356 V CA -0.901 61.136 62.300 -0.439 0.000 0.860 356 V CB 0.697 32.420 31.823 -0.167 0.000 0.991 356 V HN 1.096 nan 8.190 nan 0.000 0.427 357 A N 0.000 122.453 122.820 -0.611 0.000 2.254 357 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 357 A CA 0.000 51.800 52.037 -0.395 0.000 0.836 357 A CB 0.000 19.013 19.000 0.021 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486