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 2qgx_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSVQATDRLM KELRDIYRSQ SFKGGNYAVE LVNDSLYDWN VKLLKVDQDS DATA SEQUENCE ALHNDLQILK EKEGADFILL NFSFKDNFPF DPPFVRVVSP VLSGGYVLGG DATA SEQUENCE GAICMELLTK QGWSSAYSIE SVIMQISATL VKGKARVQFG ANKSQYSLTR DATA SEQUENCE AQQSYKSLVQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.935 174.900 0.058 0.000 0.946 1 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 2 S N -1.066 114.729 115.700 0.159 0.000 2.546 2 S HA 0.561 5.031 4.470 0.001 0.000 0.274 2 S C 0.844 175.544 174.600 0.167 0.000 1.121 2 S CA 0.162 58.448 58.200 0.144 0.000 0.887 2 S CB 1.705 64.990 63.200 0.141 0.000 1.094 2 S HN 1.104 nan 8.310 nan 0.000 0.474 3 V N 2.134 122.120 119.914 0.119 0.000 2.380 3 V HA -0.237 3.883 4.120 0.001 0.000 0.251 3 V C 2.692 178.848 176.094 0.103 0.000 1.063 3 V CA 2.139 64.501 62.300 0.102 0.000 1.055 3 V CB -1.008 30.858 31.823 0.073 0.000 0.657 3 V HN 0.856 nan 8.190 nan 0.000 0.455 4 Q N 0.282 120.149 119.800 0.112 0.000 2.030 4 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 4 Q C 2.450 178.518 176.000 0.114 0.000 0.986 4 Q CA 2.168 58.032 55.803 0.102 0.000 0.843 4 Q CB -0.923 27.889 28.738 0.123 0.000 0.904 4 Q HN 0.646 nan 8.270 nan 0.000 0.420 5 A N 1.440 124.370 122.820 0.183 0.000 1.855 5 A HA -0.166 4.154 4.320 0.001 0.000 0.215 5 A C 2.462 180.115 177.584 0.117 0.000 1.191 5 A CA 2.549 54.719 52.037 0.222 0.000 0.613 5 A CB -1.161 18.083 19.000 0.406 0.000 0.829 5 A HN 0.573 nan 8.150 nan 0.000 0.442 6 T N -1.555 113.085 114.554 0.144 0.000 2.720 6 T HA -0.241 4.109 4.350 0.001 0.000 0.268 6 T C 1.598 176.295 174.700 -0.007 0.000 1.037 6 T CA 2.136 64.243 62.100 0.011 0.000 1.144 6 T CB -0.633 68.315 68.868 0.134 0.000 0.864 6 T HN 0.404 nan 8.240 nan 0.000 0.444 7 D N 1.005 121.428 120.400 0.037 0.000 2.104 7 D HA -0.152 4.488 4.640 0.001 0.000 0.194 7 D C 2.413 178.720 176.300 0.011 0.000 0.994 7 D CA 1.415 55.429 54.000 0.024 0.000 0.830 7 D CB -0.303 40.517 40.800 0.033 0.000 0.959 7 D HN 0.378 nan 8.370 nan 0.000 0.452 8 R N 0.107 120.622 120.500 0.025 0.000 2.080 8 R HA -0.045 4.296 4.340 0.001 0.000 0.236 8 R C 2.417 178.733 176.300 0.027 0.000 1.137 8 R CA 1.346 57.472 56.100 0.043 0.000 0.943 8 R CB -0.891 29.455 30.300 0.076 0.000 0.846 8 R HN 0.295 nan 8.270 nan 0.000 0.431 9 L N -0.283 120.911 121.223 -0.048 0.000 2.012 9 L HA -0.206 4.134 4.340 0.001 0.000 0.210 9 L C 2.620 179.450 176.870 -0.067 0.000 1.073 9 L CA 1.794 56.517 54.840 -0.194 0.000 0.748 9 L CB -0.364 41.435 42.059 -0.434 0.000 0.891 9 L HN 0.342 nan 8.230 nan 0.000 0.431 10 M N -0.627 118.938 119.600 -0.058 0.000 2.080 10 M HA -0.288 4.192 4.480 0.001 0.000 0.260 10 M C 2.388 178.664 176.300 -0.041 0.000 1.068 10 M CA 1.779 57.055 55.300 -0.039 0.000 1.109 10 M CB -0.442 32.146 32.600 -0.020 0.000 1.342 10 M HN 0.156 nan 8.290 nan 0.000 0.405 11 K N 0.219 120.604 120.400 -0.024 0.000 2.063 11 K HA -0.184 4.136 4.320 0.001 0.000 0.208 11 K C 1.821 178.402 176.600 -0.032 0.000 1.048 11 K CA 1.273 57.548 56.287 -0.019 0.000 0.928 11 K CB 0.075 32.573 32.500 -0.002 0.000 0.713 11 K HN 0.242 nan 8.250 nan 0.000 0.442 12 E N 0.949 121.138 120.200 -0.018 0.000 2.038 12 E HA -0.221 4.130 4.350 0.001 0.000 0.195 12 E C 2.085 178.628 176.600 -0.095 0.000 1.000 12 E CA 0.962 57.360 56.400 -0.003 0.000 0.803 12 E CB -0.283 29.424 29.700 0.012 0.000 0.750 12 E HN 0.365 nan 8.360 nan 0.000 0.448 13 L N 0.677 121.784 121.223 -0.194 0.000 2.072 13 L HA -0.122 4.219 4.340 0.001 0.000 0.205 13 L C 2.602 179.133 176.870 -0.566 0.000 1.079 13 L CA 0.843 55.315 54.840 -0.614 0.000 0.752 13 L CB -0.075 41.503 42.059 -0.801 0.000 0.906 13 L HN 0.061 nan 8.230 nan 0.000 0.436 14 R N 0.216 120.574 120.500 -0.237 0.000 2.103 14 R HA -0.206 4.134 4.340 0.001 0.000 0.242 14 R C 1.693 177.938 176.300 -0.092 0.000 1.142 14 R CA 1.824 57.880 56.100 -0.072 0.000 0.960 14 R CB -0.735 29.552 30.300 -0.022 0.000 0.858 14 R HN 0.472 nan 8.270 nan 0.000 0.439 15 D N 0.321 120.651 120.400 -0.117 0.000 2.144 15 D HA -0.056 4.585 4.640 0.001 0.000 0.200 15 D C 1.983 178.208 176.300 -0.124 0.000 0.978 15 D CA 0.679 54.633 54.000 -0.078 0.000 0.833 15 D CB -0.183 40.592 40.800 -0.042 0.000 0.961 15 D HN 0.211 nan 8.370 nan 0.000 0.470 16 I N 0.123 120.524 120.570 -0.282 0.000 2.226 16 I HA -0.296 3.874 4.170 0.001 0.000 0.245 16 I C 1.886 177.688 176.117 -0.524 0.000 1.100 16 I CA 0.979 62.054 61.300 -0.374 0.000 1.374 16 I CB -0.217 37.438 38.000 -0.575 0.000 1.057 16 I HN 0.021 nan 8.210 nan 0.000 0.413 17 Y N 0.266 120.239 120.300 -0.545 0.000 2.333 17 Y HA -0.158 4.392 4.550 0.001 0.000 0.290 17 Y C 2.265 178.152 175.900 -0.022 0.000 1.144 17 Y CA 1.021 58.806 58.100 -0.526 0.000 1.228 17 Y CB -0.506 37.758 38.460 -0.327 0.000 0.985 17 Y HN 0.072 nan 8.280 nan 0.000 0.542 18 R N 1.035 121.596 120.500 0.101 0.000 2.586 18 R HA 0.166 4.506 4.340 0.001 0.000 0.306 18 R C -0.297 176.061 176.300 0.096 0.000 1.079 18 R CA 0.066 56.230 56.100 0.107 0.000 1.083 18 R CB -0.050 30.286 30.300 0.061 0.000 1.306 18 R HN 0.235 nan 8.270 nan 0.000 0.567 19 S N -1.275 114.505 115.700 0.133 0.000 2.537 19 S HA 0.225 4.695 4.470 0.001 0.000 0.301 19 S C 0.722 175.401 174.600 0.131 0.000 1.092 19 S CA -0.971 57.300 58.200 0.118 0.000 1.048 19 S CB 2.108 65.379 63.200 0.117 0.000 1.053 19 S HN 0.031 nan 8.310 nan 0.000 0.501 20 Q N 1.775 121.623 119.800 0.080 0.000 2.167 20 Q HA -0.078 4.262 4.340 0.001 0.000 0.202 20 Q C 2.341 178.353 176.000 0.019 0.000 0.970 20 Q CA 1.831 57.658 55.803 0.041 0.000 0.855 20 Q CB -0.779 27.976 28.738 0.029 0.000 0.911 20 Q HN 0.978 nan 8.270 nan 0.000 0.438 21 S N -0.006 115.730 115.700 0.060 0.000 2.382 21 S HA -0.144 4.326 4.470 0.001 0.000 0.228 21 S C 1.794 176.319 174.600 -0.125 0.000 1.027 21 S CA 1.098 59.327 58.200 0.049 0.000 0.991 21 S CB -0.556 62.758 63.200 0.189 0.000 0.823 21 S HN 0.406 nan 8.310 nan 0.000 0.469 22 F N 2.512 122.291 119.950 -0.284 0.000 2.219 22 F HA 0.309 4.836 4.527 0.001 0.000 0.294 22 F C 2.103 177.735 175.800 -0.279 0.000 1.086 22 F CA 0.724 58.410 58.000 -0.523 0.000 1.330 22 F CB -0.198 38.604 39.000 -0.331 0.000 1.047 22 F HN -0.008 nan 8.300 nan 0.000 0.495 23 K N 0.376 120.634 120.400 -0.235 0.000 2.147 23 K HA -0.091 4.229 4.320 0.001 0.000 0.205 23 K C 2.303 178.725 176.600 -0.296 0.000 1.049 23 K CA 1.138 57.255 56.287 -0.284 0.000 0.936 23 K CB -0.850 31.619 32.500 -0.053 0.000 0.722 23 K HN 0.480 nan 8.250 nan 0.000 0.446 24 G N 0.499 109.162 108.800 -0.229 0.000 2.404 24 G HA2 -0.097 3.864 3.960 0.001 0.000 0.215 24 G HA3 -0.097 3.864 3.960 0.001 0.000 0.215 24 G C 0.959 175.729 174.900 -0.215 0.000 1.174 24 G CA 1.033 46.030 45.100 -0.172 0.000 0.780 24 G HN 0.461 nan 8.290 nan 0.000 0.537 25 G N -0.524 108.088 108.800 -0.313 0.000 2.155 25 G HA2 -0.191 3.769 3.960 0.001 0.000 0.130 25 G HA3 -0.191 3.769 3.960 0.001 0.000 0.130 25 G C 0.796 175.582 174.900 -0.189 0.000 1.027 25 G CA 0.504 45.432 45.100 -0.286 0.000 0.705 25 G HN 0.317 nan 8.290 nan 0.000 0.496 26 N N -0.150 118.428 118.700 -0.202 0.000 2.166 26 N HA 0.089 4.830 4.740 0.001 0.000 0.186 26 N C 0.672 176.238 175.510 0.094 0.000 1.019 26 N CA 2.051 55.086 53.050 -0.025 0.000 0.856 26 N CB -0.254 38.272 38.487 0.065 0.000 0.993 26 N HN 0.948 nan 8.380 nan 0.000 0.426 27 Y N -3.446 116.880 120.300 0.043 0.000 2.638 27 Y HA 0.799 5.349 4.550 0.001 0.000 0.335 27 Y C -1.300 174.650 175.900 0.083 0.000 1.155 27 Y CA -2.094 56.045 58.100 0.065 0.000 1.046 27 Y CB 0.791 39.306 38.460 0.092 0.000 1.303 27 Y HN -0.062 nan 8.280 nan 0.000 0.460 28 A N 0.967 123.951 122.820 0.273 0.000 2.354 28 A HA 0.866 5.187 4.320 0.001 0.000 0.321 28 A C -1.728 175.993 177.584 0.229 0.000 1.125 28 A CA -0.964 51.207 52.037 0.223 0.000 0.799 28 A CB 1.641 20.665 19.000 0.039 0.000 1.293 28 A HN 0.819 nan 8.150 nan 0.000 0.452 29 V N 2.468 122.485 119.914 0.171 0.000 2.443 29 V HA 0.407 4.527 4.120 0.001 0.000 0.293 29 V C -0.871 175.188 176.094 -0.059 0.000 1.021 29 V CA -0.551 61.732 62.300 -0.027 0.000 0.848 29 V CB 1.380 33.023 31.823 -0.299 0.000 0.998 29 V HN 0.891 nan 8.190 nan 0.000 0.424 30 E N 5.124 125.303 120.200 -0.035 0.000 2.176 30 E HA 0.466 4.817 4.350 0.001 0.000 0.267 30 E C -0.919 175.690 176.600 0.014 0.000 0.893 30 E CA -0.672 55.720 56.400 -0.014 0.000 0.761 30 E CB 2.916 32.619 29.700 0.006 0.000 1.133 30 E HN 0.514 nan 8.360 nan 0.000 0.409 31 L N 2.735 123.957 121.223 -0.001 0.000 2.342 31 L HA 0.131 4.472 4.340 0.001 0.000 0.285 31 L C 0.677 177.612 176.870 0.107 0.000 1.095 31 L CA -0.677 54.214 54.840 0.085 0.000 0.843 31 L CB 0.582 42.672 42.059 0.052 0.000 1.201 31 L HN 0.256 nan 8.230 nan 0.000 0.445 32 V N 6.155 126.155 119.914 0.143 0.000 2.493 32 V HA 0.020 4.140 4.120 0.001 0.000 0.292 32 V C 0.852 177.008 176.094 0.103 0.000 1.016 32 V CA 0.034 62.399 62.300 0.108 0.000 1.097 32 V CB -0.005 31.881 31.823 0.105 0.000 0.947 32 V HN 1.054 nan 8.190 nan 0.000 0.479 33 N N 4.317 123.063 118.700 0.077 0.000 2.714 33 N HA -0.198 4.543 4.740 0.001 0.000 0.250 33 N C 0.270 175.826 175.510 0.078 0.000 1.117 33 N CA 1.261 54.353 53.050 0.070 0.000 0.719 33 N CB -1.307 37.221 38.487 0.069 0.000 1.081 33 N HN 1.042 nan 8.380 nan 0.000 0.557 34 D N -2.447 118.001 120.400 0.080 0.000 3.076 34 D HA -0.165 4.475 4.640 0.001 0.000 0.218 34 D C -0.048 176.322 176.300 0.116 0.000 1.156 34 D CA 1.450 55.497 54.000 0.079 0.000 0.921 34 D CB -1.537 39.299 40.800 0.060 0.000 1.113 34 D HN 0.517 nan 8.370 nan 0.000 0.418 35 S N 0.289 116.082 115.700 0.155 0.000 2.474 35 S HA 0.248 4.718 4.470 0.001 0.000 0.276 35 S C 1.187 175.961 174.600 0.290 0.000 1.227 35 S CA -0.681 57.647 58.200 0.215 0.000 1.050 35 S CB 0.690 64.018 63.200 0.213 0.000 0.939 35 S HN 0.308 nan 8.310 nan 0.000 0.490 36 L N 5.436 126.829 121.223 0.283 0.000 2.551 36 L HA 0.079 4.419 4.340 0.001 0.000 0.228 36 L C -0.098 176.890 176.870 0.197 0.000 1.153 36 L CA 1.533 56.523 54.840 0.250 0.000 0.851 36 L CB -0.519 41.602 42.059 0.102 0.000 0.959 36 L HN 0.863 nan 8.230 nan 0.000 0.451 37 Y N -0.998 119.435 120.300 0.222 0.000 2.607 37 Y HA 0.250 4.800 4.550 0.001 0.000 0.266 37 Y C -0.363 175.629 175.900 0.152 0.000 1.178 37 Y CA -0.564 57.634 58.100 0.164 0.000 1.226 37 Y CB 0.615 39.155 38.460 0.133 0.000 1.144 37 Y HN 0.112 nan 8.280 nan 0.000 0.528 38 D N -0.482 120.102 120.400 0.306 0.000 2.452 38 D HA 0.130 4.770 4.640 0.001 0.000 0.226 38 D C -1.677 174.881 176.300 0.429 0.000 1.366 38 D CA -0.303 53.829 54.000 0.220 0.000 0.986 38 D CB 0.581 41.491 40.800 0.183 0.000 1.420 38 D HN -0.093 nan 8.370 nan 0.000 0.583 39 W N 2.008 123.386 121.300 0.129 0.000 2.606 39 W HA 0.489 5.150 4.660 0.000 0.000 0.332 39 W C 0.207 176.762 176.519 0.060 0.000 1.052 39 W CA -1.022 56.365 57.345 0.070 0.000 1.223 39 W CB 0.560 30.032 29.460 0.021 0.000 1.383 39 W HN 0.181 nan 8.180 nan 0.000 0.524 40 N N 1.514 120.366 118.700 0.254 0.000 2.457 40 N HA 0.323 5.063 4.740 0.001 0.000 0.250 40 N C -1.020 174.569 175.510 0.132 0.000 0.982 40 N CA -0.302 52.844 53.050 0.161 0.000 0.941 40 N CB 1.433 39.974 38.487 0.090 0.000 1.120 40 N HN 0.034 nan 8.380 nan 0.000 0.505 41 V N 3.758 123.777 119.914 0.175 0.000 2.318 41 V HA 0.254 4.374 4.120 0.001 0.000 0.271 41 V C 0.309 176.475 176.094 0.120 0.000 1.030 41 V CA -0.704 61.667 62.300 0.119 0.000 0.844 41 V CB 0.622 32.486 31.823 0.068 0.000 1.015 41 V HN 0.363 nan 8.190 nan 0.000 0.460 42 K N 5.611 126.047 120.400 0.059 0.000 2.262 42 K HA 0.485 4.805 4.320 0.001 0.000 0.282 42 K C -0.573 176.118 176.600 0.151 0.000 1.066 42 K CA -0.391 55.905 56.287 0.016 0.000 0.901 42 K CB 1.197 33.465 32.500 -0.386 0.000 1.089 42 K HN 0.561 nan 8.250 nan 0.000 0.476 43 L N 5.825 127.179 121.223 0.219 0.000 2.485 43 L HA 0.026 4.366 4.340 0.001 0.000 0.279 43 L C 1.094 178.108 176.870 0.239 0.000 1.124 43 L CA -0.015 54.966 54.840 0.235 0.000 0.888 43 L CB 0.041 42.219 42.059 0.199 0.000 1.217 43 L HN 0.638 nan 8.230 nan 0.000 0.464 44 L N 2.793 124.136 121.223 0.201 0.000 2.298 44 L HA 0.120 4.460 4.340 0.001 0.000 0.209 44 L C 0.639 177.596 176.870 0.145 0.000 1.084 44 L CA 0.786 55.724 54.840 0.163 0.000 0.816 44 L CB -0.074 42.037 42.059 0.086 0.000 0.967 44 L HN 0.535 nan 8.230 nan 0.000 0.460 45 K N 0.382 120.868 120.400 0.143 0.000 2.378 45 K HA 0.593 4.914 4.320 0.001 0.000 0.252 45 K C -1.082 175.610 176.600 0.153 0.000 0.931 45 K CA -0.440 55.931 56.287 0.140 0.000 0.794 45 K CB 3.174 35.731 32.500 0.096 0.000 1.181 45 K HN -0.136 nan 8.250 nan 0.000 0.425 46 V N -2.102 117.914 119.914 0.170 0.000 3.160 46 V HA 0.429 4.550 4.120 0.001 0.000 0.310 46 V C -0.656 175.509 176.094 0.118 0.000 1.181 46 V CA -1.126 61.262 62.300 0.147 0.000 1.047 46 V CB 1.865 33.779 31.823 0.152 0.000 1.068 46 V HN 0.638 nan 8.190 nan 0.000 0.441 47 D N 1.684 122.131 120.400 0.078 0.000 2.662 47 D HA -0.042 4.598 4.640 0.001 0.000 0.237 47 D C 0.811 177.081 176.300 -0.049 0.000 1.154 47 D CA 1.146 55.158 54.000 0.021 0.000 0.861 47 D CB 1.336 42.155 40.800 0.032 0.000 1.146 47 D HN 0.864 nan 8.370 nan 0.000 0.518 48 Q N 2.107 121.775 119.800 -0.220 0.000 2.369 48 Q HA -0.135 4.205 4.340 0.001 0.000 0.206 48 Q C 1.052 176.843 176.000 -0.347 0.000 0.963 48 Q CA 0.819 56.224 55.803 -0.663 0.000 0.894 48 Q CB 0.353 28.715 28.738 -0.625 0.000 0.965 48 Q HN 0.459 nan 8.270 nan 0.000 0.475 49 D N -0.580 119.740 120.400 -0.133 0.000 2.355 49 D HA -0.059 4.582 4.640 0.001 0.000 0.218 49 D C 0.385 176.689 176.300 0.007 0.000 1.004 49 D CA 0.321 54.292 54.000 -0.048 0.000 0.880 49 D CB -0.057 40.727 40.800 -0.027 0.000 0.911 49 D HN 0.149 nan 8.370 nan 0.000 0.528 50 S N -1.104 114.615 115.700 0.032 0.000 2.646 50 S HA 0.621 5.091 4.470 0.001 0.000 0.276 50 S C 1.340 176.010 174.600 0.116 0.000 1.222 50 S CA -0.275 57.969 58.200 0.073 0.000 1.014 50 S CB 1.904 65.153 63.200 0.080 0.000 0.991 50 S HN 0.131 nan 8.310 nan 0.000 0.533 51 A N 1.284 124.160 122.820 0.094 0.000 1.930 51 A HA 0.013 4.333 4.320 0.001 0.000 0.217 51 A C 1.989 179.642 177.584 0.115 0.000 1.175 51 A CA 1.336 53.433 52.037 0.100 0.000 0.627 51 A CB -1.049 17.997 19.000 0.076 0.000 0.815 51 A HN 0.974 nan 8.150 nan 0.000 0.443 52 L N -0.376 120.909 121.223 0.103 0.000 2.081 52 L HA -0.233 4.107 4.340 0.001 0.000 0.212 52 L C 2.305 179.241 176.870 0.109 0.000 1.080 52 L CA 2.886 57.780 54.840 0.089 0.000 0.754 52 L CB -0.846 41.261 42.059 0.079 0.000 0.893 52 L HN 0.675 nan 8.230 nan 0.000 0.433 53 H N -0.750 118.352 119.070 0.055 0.000 2.353 53 H HA -0.134 4.422 4.556 0.001 0.000 0.300 53 H C 1.961 177.326 175.328 0.062 0.000 1.090 53 H CA 2.181 58.262 56.048 0.056 0.000 1.327 53 H CB -0.029 29.763 29.762 0.049 0.000 1.383 53 H HN 0.383 nan 8.280 nan 0.000 0.508 54 N N 0.421 119.159 118.700 0.062 0.000 2.331 54 N HA -0.114 4.627 4.740 0.001 0.000 0.180 54 N C 1.194 176.727 175.510 0.039 0.000 1.019 54 N CA 1.116 54.174 53.050 0.013 0.000 0.881 54 N CB -0.174 38.373 38.487 0.099 0.000 0.972 54 N HN 0.502 nan 8.380 nan 0.000 0.435 55 D N 0.754 121.216 120.400 0.104 0.000 2.117 55 D HA -0.026 4.615 4.640 0.001 0.000 0.198 55 D C 2.104 178.493 176.300 0.150 0.000 0.982 55 D CA 0.499 54.641 54.000 0.236 0.000 0.828 55 D CB -0.114 40.770 40.800 0.141 0.000 0.967 55 D HN 0.229 nan 8.370 nan 0.000 0.464 56 L N 0.590 121.818 121.223 0.007 0.000 2.109 56 L HA -0.129 4.211 4.340 0.001 0.000 0.207 56 L C 2.496 179.335 176.870 -0.052 0.000 1.086 56 L CA 0.742 55.560 54.840 -0.038 0.000 0.760 56 L CB -0.304 41.728 42.059 -0.045 0.000 0.910 56 L HN -0.018 nan 8.230 nan 0.000 0.437 57 Q N 0.188 119.917 119.800 -0.117 0.000 2.050 57 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 57 Q C 2.332 178.314 176.000 -0.030 0.000 0.980 57 Q CA 1.528 57.263 55.803 -0.113 0.000 0.840 57 Q CB -0.174 28.447 28.738 -0.195 0.000 0.898 57 Q HN 0.564 nan 8.270 nan 0.000 0.424 58 I N 0.469 121.048 120.570 0.015 0.000 2.361 58 I HA -0.253 3.917 4.170 0.001 0.000 0.251 58 I C 2.187 178.354 176.117 0.083 0.000 1.133 58 I CA 0.493 61.808 61.300 0.026 0.000 1.413 58 I CB -0.144 37.851 38.000 -0.008 0.000 1.073 58 I HN 0.128 nan 8.210 nan 0.000 0.424 59 L N 0.925 122.238 121.223 0.150 0.000 2.217 59 L HA -0.149 4.191 4.340 0.001 0.000 0.211 59 L C 2.328 179.208 176.870 0.016 0.000 1.107 59 L CA 1.684 56.602 54.840 0.130 0.000 0.783 59 L CB -0.546 41.541 42.059 0.048 0.000 0.919 59 L HN 0.081 nan 8.230 nan 0.000 0.442 60 K N -0.828 119.567 120.400 -0.008 0.000 1.991 60 K HA -0.177 4.143 4.320 0.001 0.000 0.207 60 K C 2.116 178.711 176.600 -0.009 0.000 1.045 60 K CA 1.184 57.458 56.287 -0.021 0.000 0.937 60 K CB -0.236 32.255 32.500 -0.016 0.000 0.720 60 K HN 0.156 nan 8.250 nan 0.000 0.438 61 E N 1.032 121.228 120.200 -0.006 0.000 2.204 61 E HA -0.209 4.141 4.350 0.001 0.000 0.195 61 E C 1.687 178.282 176.600 -0.007 0.000 0.990 61 E CA 1.297 57.693 56.400 -0.007 0.000 0.821 61 E CB 0.178 29.871 29.700 -0.012 0.000 0.750 61 E HN 0.139 nan 8.360 nan 0.000 0.477 62 K N 0.721 121.119 120.400 -0.003 0.000 2.019 62 K HA -0.042 4.278 4.320 0.001 0.000 0.209 62 K C 1.938 178.540 176.600 0.003 0.000 1.032 62 K CA 1.564 57.851 56.287 -0.001 0.000 0.947 62 K CB -0.119 32.386 32.500 0.008 0.000 0.757 62 K HN -0.068 nan 8.250 nan 0.000 0.444 63 E N -1.902 118.302 120.200 0.008 0.000 2.472 63 E HA 0.106 4.457 4.350 0.001 0.000 0.196 63 E C 0.429 177.014 176.600 -0.024 0.000 1.033 63 E CA 0.563 56.960 56.400 -0.005 0.000 0.886 63 E CB 0.464 30.162 29.700 -0.004 0.000 0.944 63 E HN 0.581 nan 8.360 nan 0.000 0.492 64 G N 0.718 109.501 108.800 -0.027 0.000 2.317 64 G HA2 -0.316 3.644 3.960 0.001 0.000 0.227 64 G HA3 -0.316 3.644 3.960 0.001 0.000 0.227 64 G C 0.392 175.253 174.900 -0.065 0.000 1.042 64 G CA -0.065 45.020 45.100 -0.025 0.000 0.623 64 G HN 0.497 nan 8.290 nan 0.000 0.509 65 A N 1.513 124.238 122.820 -0.160 0.000 2.347 65 A HA 0.543 4.863 4.320 0.001 0.000 0.287 65 A C 0.962 178.339 177.584 -0.345 0.000 1.199 65 A CA 0.879 52.673 52.037 -0.404 0.000 0.851 65 A CB 0.214 18.866 19.000 -0.581 0.000 1.118 65 A HN 0.719 nan 8.150 nan 0.000 0.525 66 D N 1.572 121.821 120.400 -0.252 0.000 2.395 66 D HA 0.163 4.803 4.640 0.001 0.000 0.213 66 D C -0.166 176.139 176.300 0.008 0.000 1.110 66 D CA -0.088 53.867 54.000 -0.074 0.000 0.835 66 D CB -0.311 40.511 40.800 0.036 0.000 0.965 66 D HN 0.373 nan 8.370 nan 0.000 0.505 67 F N -0.866 119.100 119.950 0.026 0.000 2.631 67 F HA 0.648 5.175 4.527 0.000 0.000 0.328 67 F C -0.585 175.238 175.800 0.039 0.000 1.067 67 F CA -1.888 56.136 58.000 0.041 0.000 0.969 67 F CB 1.016 40.048 39.000 0.054 0.000 1.332 67 F HN -0.346 nan 8.300 nan 0.000 0.490 68 I N 2.976 123.751 120.570 0.341 0.000 2.330 68 I HA 0.249 4.419 4.170 0.001 0.000 0.289 68 I C -1.068 175.254 176.117 0.342 0.000 1.001 68 I CA -0.841 60.604 61.300 0.243 0.000 1.193 68 I CB 1.618 39.705 38.000 0.146 0.000 1.345 68 I HN 0.482 nan 8.210 nan 0.000 0.461 69 L N 8.770 130.201 121.223 0.347 0.000 2.295 69 L HA 0.405 4.746 4.340 0.001 0.000 0.288 69 L C -0.556 176.397 176.870 0.139 0.000 1.079 69 L CA 0.223 55.236 54.840 0.288 0.000 0.830 69 L CB 0.177 42.441 42.059 0.342 0.000 1.200 69 L HN 0.416 nan 8.230 nan 0.000 0.438 70 L N 4.861 126.159 121.223 0.124 0.000 2.360 70 L HA 0.473 4.813 4.340 0.001 0.000 0.271 70 L C 0.218 177.121 176.870 0.055 0.000 1.057 70 L CA -0.472 54.396 54.840 0.048 0.000 0.803 70 L CB 1.273 43.411 42.059 0.132 0.000 1.207 70 L HN 0.644 nan 8.230 nan 0.000 0.445 71 N N 1.442 120.056 118.700 -0.143 0.000 2.483 71 N HA 0.345 5.086 4.740 0.001 0.000 0.267 71 N C -1.718 173.555 175.510 -0.395 0.000 0.998 71 N CA -0.487 52.468 53.050 -0.158 0.000 0.918 71 N CB 1.039 39.383 38.487 -0.238 0.000 1.215 71 N HN 0.271 nan 8.380 nan 0.000 0.500 72 F N 1.628 121.345 119.950 -0.388 0.000 2.385 72 F HA 0.260 4.788 4.527 0.001 0.000 0.360 72 F C 0.902 176.200 175.800 -0.837 0.000 1.122 72 F CA -0.492 57.076 58.000 -0.720 0.000 1.090 72 F CB 1.591 40.147 39.000 -0.740 0.000 1.150 72 F HN 0.241 nan 8.300 nan 0.000 0.472 73 S N 3.858 119.107 115.700 -0.753 0.000 2.456 73 S HA 0.486 4.957 4.470 0.001 0.000 0.316 73 S C 0.073 174.318 174.600 -0.591 0.000 1.089 73 S CA -0.414 57.501 58.200 -0.474 0.000 1.101 73 S CB 0.183 63.299 63.200 -0.139 0.000 0.995 73 S HN 0.462 nan 8.310 nan 0.000 0.468 74 F N 3.322 123.197 119.950 -0.126 0.000 2.678 74 F HA 0.381 4.908 4.527 0.001 0.000 0.305 74 F C 1.863 177.793 175.800 0.217 0.000 1.090 74 F CA -0.419 57.549 58.000 -0.052 0.000 1.272 74 F CB 0.159 38.969 39.000 -0.316 0.000 1.060 74 F HN 0.487 nan 8.300 nan 0.000 0.576 75 K N 0.384 120.960 120.400 0.293 0.000 1.969 75 K HA -0.117 4.203 4.320 0.001 0.000 0.216 75 K C -0.309 176.393 176.600 0.170 0.000 1.048 75 K CA 1.458 57.863 56.287 0.197 0.000 0.948 75 K CB -0.240 32.296 32.500 0.060 0.000 0.726 75 K HN 0.049 nan 8.250 nan 0.000 0.442 76 D N 0.353 120.822 120.400 0.116 0.000 2.454 76 D HA 0.171 4.811 4.640 0.001 0.000 0.247 76 D C -1.130 175.274 176.300 0.172 0.000 1.129 76 D CA -0.076 53.996 54.000 0.121 0.000 0.877 76 D CB 0.651 41.488 40.800 0.061 0.000 1.082 76 D HN 0.179 nan 8.370 nan 0.000 0.537 77 N N 3.544 122.376 118.700 0.220 0.000 2.722 77 N HA 0.076 4.817 4.740 0.001 0.000 0.242 77 N C -0.992 174.741 175.510 0.372 0.000 1.398 77 N CA -0.448 52.758 53.050 0.261 0.000 0.755 77 N CB 0.569 39.166 38.487 0.183 0.000 1.268 77 N HN 0.115 nan 8.380 nan 0.000 0.522 78 F N 3.226 123.327 119.950 0.251 0.000 2.506 78 F HA 0.334 4.861 4.527 0.001 0.000 0.351 78 F C -1.600 174.382 175.800 0.303 0.000 1.136 78 F CA -1.192 56.972 58.000 0.273 0.000 1.298 78 F CB 1.185 40.400 39.000 0.359 0.000 1.145 78 F HN 0.362 nan 8.300 nan 0.000 0.593 79 P HA 0.064 nan 4.420 nan 0.000 0.257 79 P C 1.166 178.375 177.300 -0.152 0.000 1.241 79 P CA 0.670 63.128 63.100 -1.070 0.000 0.816 79 P CB -0.009 30.944 31.700 -1.245 0.000 1.150 80 F N 0.192 120.158 119.950 0.026 0.000 2.043 80 F HA -0.139 4.388 4.527 0.001 0.000 0.297 80 F C 1.233 177.160 175.800 0.212 0.000 1.121 80 F CA 1.239 59.311 58.000 0.120 0.000 1.199 80 F CB -1.157 37.883 39.000 0.068 0.000 0.968 80 F HN -0.111 nan 8.300 nan 0.000 0.478 81 D N 0.233 120.824 120.400 0.319 0.000 2.312 81 D HA 0.237 4.878 4.640 0.001 0.000 0.248 81 D C -2.278 173.857 176.300 -0.275 0.000 1.086 81 D CA -1.736 52.328 54.000 0.106 0.000 0.948 81 D CB 0.538 41.405 40.800 0.112 0.000 1.162 81 D HN -0.167 nan 8.370 nan 0.000 0.446 82 P HA 0.156 nan 4.420 nan 0.000 0.270 82 P C -2.524 174.441 177.300 -0.558 0.000 1.223 82 P CA -0.874 61.427 63.100 -1.332 0.000 0.785 82 P CB -0.235 31.076 31.700 -0.649 0.000 0.923 83 P HA 0.075 nan 4.420 nan 0.000 0.271 83 P C -0.558 176.450 177.300 -0.487 0.000 1.218 83 P CA -0.016 62.812 63.100 -0.453 0.000 0.780 83 P CB 0.013 31.394 31.700 -0.532 0.000 0.901 84 F N 4.768 124.225 119.950 -0.823 0.000 2.566 84 F HA 0.204 4.731 4.527 0.000 0.000 0.349 84 F C -0.785 174.538 175.800 -0.796 0.000 1.245 84 F CA -0.819 56.547 58.000 -1.057 0.000 1.169 84 F CB -0.639 37.596 39.000 -1.275 0.000 1.470 84 F HN -0.072 nan 8.300 nan 0.000 0.634 85 V N 7.248 126.662 119.914 -0.832 0.000 2.439 85 V HA 0.546 4.667 4.120 0.001 0.000 0.282 85 V C -0.058 175.555 176.094 -0.802 0.000 1.039 85 V CA -0.618 61.080 62.300 -1.004 0.000 0.913 85 V CB 1.366 32.592 31.823 -0.995 0.000 0.983 85 V HN 0.717 nan 8.190 nan 0.000 0.460 86 R N 2.705 122.728 120.500 -0.795 0.000 2.774 86 R HA 0.800 5.140 4.340 0.001 0.000 0.272 86 R C -2.039 174.001 176.300 -0.432 0.000 1.000 86 R CA -0.873 54.884 56.100 -0.572 0.000 0.906 86 R CB 1.954 31.887 30.300 -0.612 0.000 1.227 86 R HN 0.300 nan 8.270 nan 0.000 0.468 87 V N 2.811 122.481 119.914 -0.407 0.000 2.406 87 V HA 0.120 4.240 4.120 0.001 0.000 0.272 87 V C 1.022 176.968 176.094 -0.246 0.000 1.043 87 V CA -0.411 61.708 62.300 -0.301 0.000 0.915 87 V CB 1.421 33.064 31.823 -0.300 0.000 0.988 87 V HN 0.741 nan 8.190 nan 0.000 0.466 88 V N 3.426 123.317 119.914 -0.039 0.000 2.426 88 V HA 0.107 4.227 4.120 0.001 0.000 0.242 88 V C 0.791 177.016 176.094 0.218 0.000 1.036 88 V CA 1.416 63.760 62.300 0.073 0.000 1.044 88 V CB 0.366 32.226 31.823 0.062 0.000 0.688 88 V HN 0.971 nan 8.190 nan 0.000 0.462 89 S N -1.767 114.040 115.700 0.179 0.000 2.565 89 S HA 0.567 5.037 4.470 0.001 0.000 0.274 89 S C -3.316 171.326 174.600 0.071 0.000 1.144 89 S CA -1.099 57.177 58.200 0.128 0.000 0.849 89 S CB 2.067 65.297 63.200 0.050 0.000 1.103 89 S HN 0.033 nan 8.310 nan 0.000 0.455 90 P HA 0.457 nan 4.420 nan 0.000 0.302 90 P C -0.646 176.637 177.300 -0.028 0.000 1.307 90 P CA -0.760 62.296 63.100 -0.073 0.000 0.754 90 P CB 0.336 31.924 31.700 -0.186 0.000 1.298 91 V N 0.614 120.385 119.914 -0.239 0.000 2.572 91 V HA 0.130 4.251 4.120 0.001 0.000 0.291 91 V C 0.371 176.380 176.094 -0.142 0.000 1.039 91 V CA 0.408 62.461 62.300 -0.412 0.000 1.055 91 V CB -0.587 30.910 31.823 -0.544 0.000 0.969 91 V HN 0.226 nan 8.190 nan 0.000 0.482 92 L N 3.892 125.153 121.223 0.063 0.000 2.381 92 L HA 0.588 4.928 4.340 0.001 0.000 0.268 92 L C -0.164 176.741 176.870 0.059 0.000 0.997 92 L CA -0.262 54.605 54.840 0.045 0.000 0.818 92 L CB 2.230 44.338 42.059 0.082 0.000 1.310 92 L HN 0.595 nan 8.230 nan 0.000 0.416 93 S N 0.899 116.603 115.700 0.007 0.000 2.473 93 S HA 0.878 5.348 4.470 0.001 0.000 0.307 93 S C -0.063 174.529 174.600 -0.013 0.000 1.094 93 S CA 0.359 58.561 58.200 0.004 0.000 1.070 93 S CB 1.333 64.527 63.200 -0.010 0.000 1.019 93 S HN 1.050 nan 8.310 nan 0.000 0.480 94 G N 2.788 111.568 108.800 -0.035 0.000 2.631 94 G HA2 0.330 4.290 3.960 0.001 0.000 0.504 94 G HA3 0.330 4.290 3.960 0.001 0.000 0.504 94 G C 0.692 175.558 174.900 -0.057 0.000 1.306 94 G CA 0.119 45.169 45.100 -0.084 0.000 0.897 94 G HN 2.085 nan 8.290 nan 0.000 0.520 95 G N -1.530 107.220 108.800 -0.083 0.000 2.187 95 G HA2 -0.034 3.926 3.960 0.001 0.000 0.261 95 G HA3 -0.034 3.926 3.960 0.001 0.000 0.261 95 G C 0.899 175.946 174.900 0.246 0.000 1.000 95 G CA 1.712 46.866 45.100 0.091 0.000 0.718 95 G HN 2.526 nan 8.290 nan 0.000 0.519 96 Y N -4.315 115.989 120.300 0.005 0.000 4.841 96 Y HA -0.273 4.277 4.550 0.001 0.000 0.242 96 Y C 1.319 177.211 175.900 -0.013 0.000 1.002 96 Y CA 0.615 58.714 58.100 -0.002 0.000 2.011 96 Y CB -2.033 36.424 38.460 -0.006 0.000 1.554 96 Y HN 0.521 nan 8.280 nan 0.000 0.618 97 V N 3.491 123.459 119.914 0.089 0.000 2.397 97 V HA 0.070 4.190 4.120 0.001 0.000 0.262 97 V C 1.058 177.176 176.094 0.040 0.000 1.047 97 V CA -0.334 61.987 62.300 0.035 0.000 1.003 97 V CB -0.193 31.649 31.823 0.032 0.000 1.037 97 V HN 0.188 nan 8.190 nan 0.000 0.480 98 L N 3.645 124.877 121.223 0.016 0.000 2.456 98 L HA 0.384 4.724 4.340 0.001 0.000 0.246 98 L C 1.308 178.227 176.870 0.082 0.000 1.238 98 L CA 0.000 54.863 54.840 0.038 0.000 0.826 98 L CB -0.030 42.044 42.059 0.025 0.000 1.150 98 L HN 0.660 nan 8.230 nan 0.000 0.514 99 G N -1.069 107.789 108.800 0.096 0.000 2.394 99 G HA2 0.436 4.397 3.960 0.001 0.000 0.298 99 G HA3 0.436 4.397 3.960 0.001 0.000 0.298 99 G C 0.630 175.616 174.900 0.143 0.000 1.087 99 G CA 0.453 45.645 45.100 0.152 0.000 1.035 99 G HN 0.982 nan 8.290 nan 0.000 0.420 100 G N 0.923 109.876 108.800 0.255 0.000 2.545 100 G HA2 0.276 4.237 3.960 0.001 0.000 0.195 100 G HA3 0.276 4.237 3.960 0.001 0.000 0.195 100 G C 1.020 175.859 174.900 -0.101 0.000 1.009 100 G CA 0.887 46.086 45.100 0.164 0.000 0.703 100 G HN 2.252 nan 8.290 nan 0.000 0.479 101 G N -0.285 108.205 108.800 -0.517 0.000 2.380 101 G HA2 0.339 4.299 3.960 0.001 0.000 0.197 101 G HA3 0.339 4.299 3.960 0.001 0.000 0.197 101 G C 0.973 175.592 174.900 -0.469 0.000 1.001 101 G CA 1.151 45.660 45.100 -0.986 0.000 0.668 101 G HN 2.163 nan 8.290 nan 0.000 0.483 102 A N 0.269 122.955 122.820 -0.224 0.000 2.536 102 A HA 0.551 4.871 4.320 0.001 0.000 0.234 102 A C 0.321 177.839 177.584 -0.110 0.000 1.076 102 A CA 0.810 52.783 52.037 -0.107 0.000 0.769 102 A CB 0.057 19.062 19.000 0.008 0.000 1.020 102 A HN 0.906 nan 8.150 nan 0.000 0.508 103 I N 0.971 121.491 120.570 -0.084 0.000 2.410 103 I HA 0.194 4.365 4.170 0.001 0.000 0.286 103 I C -0.253 175.856 176.117 -0.013 0.000 1.009 103 I CA -0.277 60.989 61.300 -0.056 0.000 1.111 103 I CB 1.732 39.665 38.000 -0.111 0.000 1.262 103 I HN 0.654 nan 8.210 nan 0.000 0.443 104 C N 8.380 127.705 119.300 0.041 0.000 2.484 104 C HA 0.475 4.936 4.460 0.001 0.000 0.494 104 C C 0.326 175.284 174.990 -0.053 0.000 1.052 104 C CA -0.406 58.635 59.018 0.038 0.000 1.307 104 C CB -1.625 26.178 27.740 0.106 0.000 1.464 104 C HN 0.657 nan 8.230 nan 0.000 0.564 105 M N 2.041 121.578 119.600 -0.104 0.000 2.478 105 M HA 0.287 4.767 4.480 0.001 0.000 0.327 105 M C 1.446 177.677 176.300 -0.115 0.000 1.187 105 M CA -0.292 54.892 55.300 -0.193 0.000 1.022 105 M CB 1.147 33.650 32.600 -0.162 0.000 1.629 105 M HN 0.449 nan 8.290 nan 0.000 0.461 106 E N 2.166 122.288 120.200 -0.129 0.000 2.051 106 E HA -0.164 4.186 4.350 0.001 0.000 0.192 106 E C 1.601 178.201 176.600 0.001 0.000 0.991 106 E CA 1.687 58.054 56.400 -0.055 0.000 0.799 106 E CB -0.070 29.595 29.700 -0.058 0.000 0.748 106 E HN 0.806 nan 8.360 nan 0.000 0.449 107 L N -1.023 120.191 121.223 -0.016 0.000 2.465 107 L HA 0.064 4.405 4.340 0.001 0.000 0.224 107 L C 1.788 178.783 176.870 0.210 0.000 1.145 107 L CA 0.631 55.497 54.840 0.044 0.000 0.834 107 L CB -0.257 41.713 42.059 -0.150 0.000 0.944 107 L HN 0.001 nan 8.230 nan 0.000 0.451 108 L N 0.596 121.869 121.223 0.083 0.000 2.653 108 L HA 0.250 4.590 4.340 0.001 0.000 0.231 108 L C 0.129 177.020 176.870 0.036 0.000 1.153 108 L CA -0.227 54.632 54.840 0.032 0.000 0.933 108 L CB -0.250 41.785 42.059 -0.040 0.000 1.175 108 L HN 0.243 nan 8.230 nan 0.000 0.473 109 T N -1.797 112.806 114.554 0.082 0.000 2.950 109 T HA 0.238 4.588 4.350 0.001 0.000 0.288 109 T C 1.031 175.802 174.700 0.119 0.000 1.035 109 T CA -0.781 61.350 62.100 0.052 0.000 1.028 109 T CB 2.393 71.279 68.868 0.029 0.000 1.109 109 T HN -0.013 nan 8.240 nan 0.000 0.514 110 K N 0.571 121.009 120.400 0.065 0.000 2.089 110 K HA -0.227 4.094 4.320 0.001 0.000 0.210 110 K C 2.012 178.702 176.600 0.150 0.000 1.048 110 K CA 1.730 58.082 56.287 0.108 0.000 0.926 110 K CB -0.061 32.464 32.500 0.041 0.000 0.714 110 K HN 0.430 nan 8.250 nan 0.000 0.448 111 Q N -0.906 118.956 119.800 0.105 0.000 2.212 111 Q HA 0.017 4.358 4.340 0.001 0.000 0.199 111 Q C 1.991 178.057 176.000 0.112 0.000 0.950 111 Q CA 1.250 57.107 55.803 0.091 0.000 0.863 111 Q CB 0.057 28.827 28.738 0.054 0.000 0.944 111 Q HN 0.427 nan 8.270 nan 0.000 0.465 112 G N -1.071 107.806 108.800 0.129 0.000 3.042 112 G HA2 -0.062 3.899 3.960 0.001 0.000 0.212 112 G HA3 -0.062 3.899 3.960 0.001 0.000 0.212 112 G C -0.405 174.620 174.900 0.208 0.000 1.166 112 G CA -0.480 44.696 45.100 0.126 0.000 0.767 112 G HN 0.195 nan 8.290 nan 0.000 0.546 113 W N 1.235 122.579 121.300 0.072 0.000 2.449 113 W HA 0.684 5.344 4.660 0.001 0.000 0.331 113 W C -0.996 175.652 176.519 0.216 0.000 1.119 113 W CA -0.872 56.549 57.345 0.127 0.000 1.240 113 W CB 1.923 31.444 29.460 0.101 0.000 1.251 113 W HN -0.034 nan 8.180 nan 0.000 0.576 114 S N 2.035 117.290 115.700 -0.741 0.000 2.538 114 S HA 0.238 4.709 4.470 0.001 0.000 0.288 114 S C 0.748 174.647 174.600 -1.169 0.000 1.108 114 S CA -0.214 57.571 58.200 -0.691 0.000 0.971 114 S CB 1.617 64.526 63.200 -0.485 0.000 1.041 114 S HN 0.475 nan 8.310 nan 0.000 0.483 115 S N 3.234 118.600 115.700 -0.557 0.000 2.547 115 S HA 0.041 4.511 4.470 0.001 0.000 0.235 115 S C 1.359 175.746 174.600 -0.354 0.000 0.980 115 S CA 0.573 58.579 58.200 -0.323 0.000 0.941 115 S CB -0.274 62.766 63.200 -0.268 0.000 0.763 115 S HN 0.939 nan 8.310 nan 0.000 0.532 116 A N -0.286 122.283 122.820 -0.420 0.000 2.345 116 A HA 0.410 4.730 4.320 0.001 0.000 0.225 116 A C 0.068 177.449 177.584 -0.340 0.000 1.243 116 A CA -0.558 51.277 52.037 -0.337 0.000 0.875 116 A CB -0.375 18.423 19.000 -0.337 0.000 0.929 116 A HN 0.527 nan 8.150 nan 0.000 0.502 117 Y N 0.347 120.417 120.300 -0.384 0.000 2.346 117 Y HA 0.283 4.833 4.550 0.001 0.000 0.330 117 Y C 1.280 177.182 175.900 0.003 0.000 1.178 117 Y CA 0.279 58.218 58.100 -0.268 0.000 1.331 117 Y CB 0.894 39.030 38.460 -0.539 0.000 1.253 117 Y HN 0.184 nan 8.280 nan 0.000 0.529 118 S N 2.679 118.529 115.700 0.248 0.000 2.603 118 S HA 0.162 4.632 4.470 0.001 0.000 0.268 118 S C 1.052 175.816 174.600 0.274 0.000 1.317 118 S CA -0.655 57.674 58.200 0.215 0.000 1.012 118 S CB 0.369 63.652 63.200 0.139 0.000 0.926 118 S HN 0.601 nan 8.310 nan 0.000 0.539 119 I N 2.733 123.428 120.570 0.209 0.000 2.429 119 I HA 0.006 4.177 4.170 0.001 0.000 0.247 119 I C 2.428 178.588 176.117 0.070 0.000 1.099 119 I CA 1.133 62.538 61.300 0.174 0.000 1.422 119 I CB -1.735 36.313 38.000 0.080 0.000 1.112 119 I HN 0.880 nan 8.210 nan 0.000 0.430 120 E N 0.827 121.049 120.200 0.036 0.000 2.160 120 E HA -0.207 4.143 4.350 0.001 0.000 0.195 120 E C 2.164 178.790 176.600 0.044 0.000 0.991 120 E CA 1.980 58.380 56.400 0.000 0.000 0.810 120 E CB -0.717 29.034 29.700 0.085 0.000 0.742 120 E HN 0.255 nan 8.360 nan 0.000 0.466 121 S N -0.195 115.566 115.700 0.101 0.000 2.348 121 S HA -0.130 4.341 4.470 0.001 0.000 0.221 121 S C 2.001 176.669 174.600 0.113 0.000 1.033 121 S CA 1.369 59.642 58.200 0.121 0.000 1.010 121 S CB -0.577 62.723 63.200 0.167 0.000 0.891 121 S HN 0.232 nan 8.310 nan 0.000 0.442 122 V N 2.305 122.315 119.914 0.161 0.000 2.380 122 V HA -0.202 3.919 4.120 0.001 0.000 0.251 122 V C 2.245 178.438 176.094 0.165 0.000 1.063 122 V CA 2.057 64.470 62.300 0.189 0.000 1.055 122 V CB -0.751 31.281 31.823 0.348 0.000 0.657 122 V HN 0.531 nan 8.190 nan 0.000 0.455 123 I N -1.081 119.548 120.570 0.097 0.000 2.252 123 I HA -0.259 3.911 4.170 0.001 0.000 0.245 123 I C 2.519 178.636 176.117 0.001 0.000 1.102 123 I CA 1.608 62.905 61.300 -0.005 0.000 1.385 123 I CB -0.337 37.419 38.000 -0.407 0.000 1.064 123 I HN 0.265 nan 8.210 nan 0.000 0.414 124 M N -0.199 119.419 119.600 0.029 0.000 2.086 124 M HA -0.212 4.268 4.480 0.001 0.000 0.261 124 M C 2.441 178.787 176.300 0.075 0.000 1.067 124 M CA 1.667 57.017 55.300 0.083 0.000 1.116 124 M CB -0.515 32.149 32.600 0.108 0.000 1.348 124 M HN 0.259 nan 8.290 nan 0.000 0.407 125 Q N 0.456 120.293 119.800 0.062 0.000 2.050 125 Q HA -0.084 4.256 4.340 0.001 0.000 0.202 125 Q C 2.050 178.075 176.000 0.040 0.000 0.980 125 Q CA 1.500 57.329 55.803 0.043 0.000 0.840 125 Q CB -0.481 28.266 28.738 0.015 0.000 0.898 125 Q HN 0.596 nan 8.270 nan 0.000 0.424 126 I N 0.377 120.973 120.570 0.043 0.000 2.194 126 I HA -0.307 3.863 4.170 0.001 0.000 0.246 126 I C 2.559 178.711 176.117 0.059 0.000 1.093 126 I CA 1.299 62.621 61.300 0.037 0.000 1.355 126 I CB -0.356 37.667 38.000 0.038 0.000 1.046 126 I HN 0.142 nan 8.210 nan 0.000 0.413 127 S N 0.168 115.913 115.700 0.075 0.000 2.402 127 S HA -0.104 4.367 4.470 0.001 0.000 0.229 127 S C 2.081 176.734 174.600 0.088 0.000 1.021 127 S CA 1.291 59.546 58.200 0.091 0.000 0.974 127 S CB -0.092 63.176 63.200 0.114 0.000 0.800 127 S HN 0.487 nan 8.310 nan 0.000 0.484 128 A N 0.606 123.473 122.820 0.079 0.000 1.970 128 A HA 0.016 4.336 4.320 0.001 0.000 0.216 128 A C 2.346 179.978 177.584 0.079 0.000 1.170 128 A CA 1.817 53.898 52.037 0.074 0.000 0.645 128 A CB -1.237 17.802 19.000 0.065 0.000 0.816 128 A HN 0.712 nan 8.150 nan 0.000 0.447 129 T N -2.123 112.479 114.554 0.080 0.000 3.055 129 T HA 0.083 4.434 4.350 0.001 0.000 0.265 129 T C 1.728 176.521 174.700 0.156 0.000 1.111 129 T CA 1.021 63.191 62.100 0.117 0.000 1.118 129 T CB -0.394 68.517 68.868 0.072 0.000 0.909 129 T HN 0.263 nan 8.240 nan 0.000 0.501 130 L N 0.357 121.649 121.223 0.114 0.000 2.109 130 L HA 0.032 4.373 4.340 0.001 0.000 0.207 130 L C 2.811 179.733 176.870 0.086 0.000 1.086 130 L CA 0.700 55.600 54.840 0.101 0.000 0.760 130 L CB -0.264 41.845 42.059 0.084 0.000 0.910 130 L HN 0.197 nan 8.230 nan 0.000 0.437 131 V N -0.490 119.475 119.914 0.085 0.000 2.379 131 V HA -0.199 3.921 4.120 0.001 0.000 0.243 131 V C 2.353 178.489 176.094 0.070 0.000 1.035 131 V CA 1.426 63.770 62.300 0.074 0.000 1.035 131 V CB -0.300 31.566 31.823 0.072 0.000 0.673 131 V HN 0.352 nan 8.190 nan 0.000 0.457 132 K N 0.414 120.864 120.400 0.083 0.000 2.097 132 K HA -0.105 4.215 4.320 0.001 0.000 0.206 132 K C 1.961 178.612 176.600 0.085 0.000 1.049 132 K CA 1.462 57.801 56.287 0.086 0.000 0.933 132 K CB -0.505 32.056 32.500 0.102 0.000 0.717 132 K HN 0.539 nan 8.250 nan 0.000 0.442 133 G N 0.721 109.582 108.800 0.102 0.000 2.848 133 G HA2 -0.124 3.836 3.960 0.001 0.000 0.208 133 G HA3 -0.124 3.836 3.960 0.001 0.000 0.208 133 G C -0.376 174.514 174.900 -0.018 0.000 1.152 133 G CA -0.179 44.934 45.100 0.021 0.000 0.789 133 G HN 0.223 nan 8.290 nan 0.000 0.531 134 K N -0.579 119.833 120.400 0.020 0.000 3.419 134 K HA -0.167 4.154 4.320 0.001 0.000 0.272 134 K C 0.617 177.222 176.600 0.008 0.000 0.973 134 K CA 0.057 56.354 56.287 0.017 0.000 0.749 134 K CB -1.732 30.773 32.500 0.007 0.000 1.403 134 K HN 0.514 nan 8.250 nan 0.000 0.456 135 A N 1.660 124.492 122.820 0.020 0.000 2.386 135 A HA 0.467 4.787 4.320 0.001 0.000 0.248 135 A C 0.313 177.906 177.584 0.015 0.000 1.082 135 A CA 0.035 52.081 52.037 0.015 0.000 0.789 135 A CB 0.507 19.525 19.000 0.030 0.000 1.025 135 A HN 0.350 nan 8.150 nan 0.000 0.490 136 R N 1.022 121.521 120.500 -0.003 0.000 2.604 136 R HA 0.371 4.712 4.340 0.001 0.000 0.281 136 R C -1.457 174.791 176.300 -0.086 0.000 1.020 136 R CA -0.876 55.217 56.100 -0.011 0.000 0.899 136 R CB 1.292 31.603 30.300 0.019 0.000 1.205 136 R HN 0.433 nan 8.270 nan 0.000 0.450 137 V N 4.041 123.841 119.914 -0.191 0.000 2.450 137 V HA -0.018 4.102 4.120 0.001 0.000 0.281 137 V C 0.602 176.385 176.094 -0.519 0.000 1.019 137 V CA 0.076 62.093 62.300 -0.472 0.000 1.062 137 V CB 0.490 31.778 31.823 -0.892 0.000 0.979 137 V HN 0.407 nan 8.190 nan 0.000 0.477 138 Q N 5.121 124.720 119.800 -0.335 0.000 2.641 138 Q HA 0.191 4.531 4.340 0.001 0.000 0.225 138 Q C 0.789 176.669 176.000 -0.200 0.000 1.309 138 Q CA 0.068 55.756 55.803 -0.192 0.000 0.935 138 Q CB -0.092 28.560 28.738 -0.143 0.000 1.557 138 Q HN 0.741 nan 8.270 nan 0.000 0.563 139 F N -0.245 119.675 119.950 -0.051 0.000 2.250 139 F HA -0.162 4.365 4.527 0.001 0.000 0.301 139 F C 2.102 177.870 175.800 -0.053 0.000 1.077 139 F CA 1.292 59.260 58.000 -0.052 0.000 1.348 139 F CB -0.082 38.893 39.000 -0.042 0.000 1.040 139 F HN 0.501 nan 8.300 nan 0.000 0.509 140 G N -0.340 108.528 108.800 0.113 0.000 2.396 140 G HA2 0.102 4.062 3.960 0.001 0.000 0.214 140 G HA3 0.102 4.062 3.960 0.001 0.000 0.214 140 G C 0.873 175.768 174.900 -0.008 0.000 1.166 140 G CA 0.316 45.444 45.100 0.047 0.000 0.793 140 G HN 0.433 nan 8.290 nan 0.000 0.533 141 A N 0.773 123.565 122.820 -0.048 0.000 2.587 141 A HA 0.162 4.482 4.320 0.001 0.000 0.235 141 A C 0.700 178.229 177.584 -0.092 0.000 1.044 141 A CA -0.126 51.857 52.037 -0.090 0.000 0.754 141 A CB -0.083 18.822 19.000 -0.159 0.000 0.968 141 A HN 0.375 nan 8.150 nan 0.000 0.509 142 N N 1.098 119.749 118.700 -0.081 0.000 2.440 142 N HA 0.017 4.758 4.740 0.001 0.000 0.265 142 N C -0.677 174.773 175.510 -0.100 0.000 1.239 142 N CA 0.413 53.422 53.050 -0.069 0.000 0.909 142 N CB 0.171 38.628 38.487 -0.049 0.000 1.066 142 N HN 0.395 nan 8.380 nan 0.000 0.474 143 K N 1.789 122.140 120.400 -0.081 0.000 2.273 143 K HA 0.290 4.611 4.320 0.001 0.000 0.287 143 K C -0.829 175.743 176.600 -0.046 0.000 1.089 143 K CA -0.214 56.021 56.287 -0.087 0.000 0.909 143 K CB 0.676 33.133 32.500 -0.072 0.000 1.123 143 K HN 0.337 nan 8.250 nan 0.000 0.473 144 S N 1.558 117.234 115.700 -0.039 0.000 2.538 144 S HA 0.085 4.556 4.470 0.001 0.000 0.288 144 S C 0.644 175.208 174.600 -0.061 0.000 1.108 144 S CA -0.924 57.224 58.200 -0.087 0.000 0.971 144 S CB 1.568 64.744 63.200 -0.039 0.000 1.041 144 S HN 0.686 nan 8.310 nan 0.000 0.483 145 Q N 1.136 120.855 119.800 -0.135 0.000 2.437 145 Q HA -0.043 4.297 4.340 0.001 0.000 0.210 145 Q C -0.490 175.562 176.000 0.086 0.000 0.972 145 Q CA 1.028 56.800 55.803 -0.051 0.000 0.903 145 Q CB -0.322 28.362 28.738 -0.091 0.000 0.967 145 Q HN 0.584 nan 8.270 nan 0.000 0.486 146 Y N 1.495 121.788 120.300 -0.011 0.000 2.397 146 Y HA 0.376 4.926 4.550 0.000 0.000 0.335 146 Y C 0.341 176.239 175.900 -0.002 0.000 1.213 146 Y CA -0.952 57.142 58.100 -0.010 0.000 1.391 146 Y CB 1.285 39.732 38.460 -0.022 0.000 1.293 146 Y HN 0.098 nan 8.280 nan 0.000 0.557 147 S N 2.003 117.802 115.700 0.165 0.000 2.556 147 S HA 0.259 4.729 4.470 0.001 0.000 0.280 147 S C -0.034 174.607 174.600 0.069 0.000 1.141 147 S CA -0.775 57.482 58.200 0.094 0.000 0.883 147 S CB 0.635 63.884 63.200 0.082 0.000 1.103 147 S HN 0.532 nan 8.310 nan 0.000 0.453 148 L N 4.480 125.742 121.223 0.065 0.000 2.017 148 L HA 0.110 4.451 4.340 0.001 0.000 0.208 148 L C 2.633 179.571 176.870 0.114 0.000 1.073 148 L CA 3.097 57.993 54.840 0.094 0.000 0.745 148 L CB -1.129 40.979 42.059 0.082 0.000 0.894 148 L HN 0.986 nan 8.230 nan 0.000 0.432 149 T N -1.306 113.291 114.554 0.071 0.000 2.833 149 T HA -0.191 4.159 4.350 0.001 0.000 0.269 149 T C 2.074 176.803 174.700 0.048 0.000 1.054 149 T CA 1.523 63.652 62.100 0.048 0.000 1.135 149 T CB -0.154 68.733 68.868 0.032 0.000 0.869 149 T HN 0.443 nan 8.240 nan 0.000 0.466 150 R N 0.216 120.752 120.500 0.061 0.000 2.057 150 R HA 0.183 4.524 4.340 0.001 0.000 0.229 150 R C 2.944 179.286 176.300 0.069 0.000 1.136 150 R CA 1.253 57.388 56.100 0.058 0.000 0.952 150 R CB -0.614 29.727 30.300 0.069 0.000 0.848 150 R HN 0.451 nan 8.270 nan 0.000 0.430 151 A N 0.767 123.643 122.820 0.094 0.000 1.972 151 A HA -0.213 4.107 4.320 0.001 0.000 0.219 151 A C 2.030 179.766 177.584 0.254 0.000 1.169 151 A CA 1.215 53.336 52.037 0.139 0.000 0.635 151 A CB -0.373 18.675 19.000 0.080 0.000 0.810 151 A HN 0.350 nan 8.150 nan 0.000 0.446 152 Q N -0.723 119.190 119.800 0.188 0.000 2.172 152 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 152 Q C 2.160 178.113 176.000 -0.079 0.000 0.964 152 Q CA 1.331 57.066 55.803 -0.114 0.000 0.855 152 Q CB -0.102 28.535 28.738 -0.168 0.000 0.918 152 Q HN 0.803 nan 8.270 nan 0.000 0.444 153 Q N -0.558 119.234 119.800 -0.015 0.000 2.061 153 Q HA -0.154 4.187 4.340 0.001 0.000 0.204 153 Q C 2.235 178.225 176.000 -0.018 0.000 0.984 153 Q CA 1.766 57.556 55.803 -0.022 0.000 0.846 153 Q CB 0.007 28.742 28.738 -0.004 0.000 0.902 153 Q HN 0.257 nan 8.270 nan 0.000 0.421 154 S N 0.156 115.869 115.700 0.022 0.000 2.356 154 S HA -0.199 4.272 4.470 0.001 0.000 0.223 154 S C 1.652 176.264 174.600 0.021 0.000 1.032 154 S CA 1.294 59.510 58.200 0.027 0.000 1.005 154 S CB -0.480 62.753 63.200 0.055 0.000 0.867 154 S HN 0.454 nan 8.310 nan 0.000 0.449 155 Y N 2.366 122.621 120.300 -0.075 0.000 2.128 155 Y HA -0.185 4.365 4.550 0.001 0.000 0.284 155 Y C 2.115 177.916 175.900 -0.165 0.000 1.154 155 Y CA 1.683 59.709 58.100 -0.124 0.000 1.149 155 Y CB -0.176 38.118 38.460 -0.276 0.000 0.976 155 Y HN 0.084 nan 8.280 nan 0.000 0.505 156 K N -0.607 119.620 120.400 -0.289 0.000 2.209 156 K HA -0.156 4.164 4.320 0.001 0.000 0.204 156 K C 2.467 178.913 176.600 -0.257 0.000 1.048 156 K CA 1.240 57.328 56.287 -0.331 0.000 0.940 156 K CB -0.224 32.171 32.500 -0.175 0.000 0.729 156 K HN 0.267 nan 8.250 nan 0.000 0.451 157 S N 0.844 116.439 115.700 -0.175 0.000 2.395 157 S HA 0.025 4.495 4.470 0.001 0.000 0.225 157 S C 1.874 176.391 174.600 -0.138 0.000 1.027 157 S CA 0.428 58.553 58.200 -0.124 0.000 0.965 157 S CB -0.002 63.154 63.200 -0.072 0.000 0.812 157 S HN 0.164 nan 8.310 nan 0.000 0.482 158 L N 1.312 122.436 121.223 -0.165 0.000 2.056 158 L HA 0.023 4.364 4.340 0.001 0.000 0.207 158 L C 2.112 178.867 176.870 -0.193 0.000 1.078 158 L CA 1.419 56.173 54.840 -0.142 0.000 0.749 158 L CB -0.289 41.710 42.059 -0.101 0.000 0.901 158 L HN 0.454 nan 8.230 nan 0.000 0.433 159 V N -4.457 115.245 119.914 -0.354 0.000 3.380 159 V HA 0.292 4.413 4.120 0.001 0.000 0.307 159 V C 0.371 176.298 176.094 -0.279 0.000 1.434 159 V CA -0.571 61.527 62.300 -0.337 0.000 1.075 159 V CB -0.038 31.475 31.823 -0.518 0.000 0.954 159 V HN 0.471 nan 8.190 nan 0.000 0.444 160 Q N 0.000 119.651 119.800 -0.249 0.000 2.315 160 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 160 Q CA 0.000 55.697 55.803 -0.176 0.000 1.022 160 Q CB 0.000 28.672 28.738 -0.110 0.000 1.108 160 Q HN 0.000 nan 8.270 nan 0.000 0.481