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 1szz_1_H DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFTT MRHAEGVGLA DATA SEQUENCE APQIGILKQI VVVGSEDNER YPGTPDVPER IILNPVITPL TKDTSGFWEG DATA SEQUENCE CLSVPGMRGY VERPNQIRMQ WMDEKGNQFD ETIDGYKAIV YQHECDHLQG DATA SEQUENCE ILYVDRLKDT KLFGFNETLD S 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 V N 1.913 121.815 119.914 -0.021 0.000 2.427 2 V HA 0.604 4.725 4.120 0.000 0.000 0.286 2 V C 0.266 176.321 176.094 -0.065 0.000 1.034 2 V CA -0.596 61.670 62.300 -0.056 0.000 0.893 2 V CB 1.340 33.084 31.823 -0.133 0.000 0.982 2 V HN 0.800 nan 8.190 nan 0.000 0.452 3 R N 2.463 122.926 120.500 -0.061 0.000 2.758 3 R HA 0.506 4.846 4.340 0.000 0.000 0.265 3 R C -0.374 175.887 176.300 -0.065 0.000 1.016 3 R CA -1.042 55.026 56.100 -0.053 0.000 1.040 3 R CB 1.965 32.242 30.300 -0.039 0.000 1.152 3 R HN 0.594 nan 8.270 nan 0.000 0.503 4 K N 1.588 121.957 120.400 -0.051 0.000 2.270 4 K HA 0.234 4.554 4.320 0.000 0.000 0.276 4 K C -0.459 176.118 176.600 -0.039 0.000 1.023 4 K CA -0.147 56.113 56.287 -0.046 0.000 0.955 4 K CB 0.559 33.039 32.500 -0.033 0.000 0.975 4 K HN 0.417 nan 8.250 nan 0.000 0.471 5 I N 5.705 126.256 120.570 -0.033 0.000 2.359 5 I HA 0.164 4.334 4.170 0.000 0.000 0.294 5 I C -0.061 176.043 176.117 -0.023 0.000 0.987 5 I CA -0.884 60.398 61.300 -0.030 0.000 1.225 5 I CB 1.279 39.269 38.000 -0.017 0.000 1.366 5 I HN 0.466 nan 8.210 nan 0.000 0.466 6 L N 6.540 127.743 121.223 -0.034 0.000 2.416 6 L HA 0.301 4.641 4.340 0.000 0.000 0.272 6 L C 0.403 177.263 176.870 -0.017 0.000 1.161 6 L CA -0.464 54.360 54.840 -0.027 0.000 0.845 6 L CB -0.104 41.933 42.059 -0.038 0.000 1.119 6 L HN 0.523 nan 8.230 nan 0.000 0.464 7 R N 3.165 123.665 120.500 -0.001 0.000 2.536 7 R HA 0.378 4.718 4.340 0.000 0.000 0.279 7 R C -0.171 176.136 176.300 0.010 0.000 1.001 7 R CA -0.994 55.115 56.100 0.016 0.000 1.027 7 R CB 1.293 31.610 30.300 0.028 0.000 1.096 7 R HN 0.658 nan 8.270 nan 0.000 0.502 8 M N 1.419 121.030 119.600 0.019 0.000 2.284 8 M HA 0.034 4.514 4.480 0.000 0.000 0.351 8 M C 0.507 176.812 176.300 0.008 0.000 1.443 8 M CA 2.036 57.340 55.300 0.007 0.000 1.031 8 M CB 0.125 32.729 32.600 0.006 0.000 1.893 8 M HN 0.960 nan 8.290 nan 0.000 0.456 9 G N 3.269 112.068 108.800 -0.002 0.000 3.033 9 G HA2 -0.190 3.770 3.960 0.000 0.000 0.196 9 G HA3 -0.190 3.770 3.960 0.000 0.000 0.196 9 G C -0.238 174.660 174.900 -0.003 0.000 1.078 9 G CA -0.049 45.052 45.100 0.001 0.000 0.805 9 G HN 0.729 nan 8.290 nan 0.000 0.472 10 D N 3.007 123.405 120.400 -0.004 0.000 2.450 10 D HA 0.236 4.876 4.640 0.000 0.000 0.247 10 D C -0.241 176.052 176.300 -0.011 0.000 1.162 10 D CA -0.696 53.300 54.000 -0.007 0.000 0.879 10 D CB 1.842 42.636 40.800 -0.010 0.000 1.163 10 D HN 0.219 nan 8.370 nan 0.000 0.472 11 P HA -0.133 nan 4.420 nan 0.000 0.222 11 P C 1.846 179.138 177.300 -0.013 0.000 1.147 11 P CA 0.209 63.302 63.100 -0.011 0.000 0.790 11 P CB 0.416 32.111 31.700 -0.009 0.000 0.780 12 I N 0.073 120.634 120.570 -0.014 0.000 2.248 12 I HA -0.209 3.961 4.170 0.000 0.000 0.248 12 I C 2.381 178.486 176.117 -0.020 0.000 1.107 12 I CA 1.314 62.604 61.300 -0.016 0.000 1.373 12 I CB -1.283 36.706 38.000 -0.019 0.000 1.055 12 I HN 0.010 nan 8.210 nan 0.000 0.418 13 L N -0.044 121.164 121.223 -0.024 0.000 2.456 13 L HA -0.128 4.212 4.340 0.000 0.000 0.224 13 L C 2.064 178.928 176.870 -0.010 0.000 1.148 13 L CA 0.620 55.444 54.840 -0.026 0.000 0.825 13 L CB -0.394 41.645 42.059 -0.033 0.000 0.937 13 L HN 0.204 nan 8.230 nan 0.000 0.450 14 R N -0.343 120.149 120.500 -0.013 0.000 2.365 14 R HA 0.217 4.557 4.340 0.000 0.000 0.223 14 R C 0.268 176.562 176.300 -0.011 0.000 0.899 14 R CA 0.086 56.178 56.100 -0.013 0.000 1.059 14 R CB 0.192 30.482 30.300 -0.017 0.000 1.086 14 R HN 0.269 nan 8.270 nan 0.000 0.522 15 K N 0.942 121.337 120.400 -0.009 0.000 2.118 15 K HA 0.386 4.706 4.320 0.000 0.000 0.264 15 K C 0.154 176.751 176.600 -0.005 0.000 1.000 15 K CA -0.484 55.798 56.287 -0.007 0.000 0.929 15 K CB 1.391 33.887 32.500 -0.007 0.000 1.021 15 K HN -0.136 nan 8.250 nan 0.000 0.463 16 I N 2.206 122.773 120.570 -0.004 0.000 2.396 16 I HA 0.001 4.171 4.170 0.000 0.000 0.289 16 I C 0.135 176.253 176.117 0.001 0.000 1.056 16 I CA -0.023 61.275 61.300 -0.003 0.000 1.365 16 I CB 1.032 39.030 38.000 -0.004 0.000 1.407 16 I HN 0.514 nan 8.210 nan 0.000 0.509 17 S N 6.081 121.784 115.700 0.005 0.000 2.580 17 S HA 0.169 4.639 4.470 0.000 0.000 0.274 17 S C -0.039 174.568 174.600 0.011 0.000 1.329 17 S CA -0.799 57.407 58.200 0.010 0.000 1.036 17 S CB 0.714 63.922 63.200 0.014 0.000 0.919 17 S HN 0.648 nan 8.310 nan 0.000 0.515 18 E N 1.427 121.635 120.200 0.014 0.000 2.227 18 E HA 0.510 4.860 4.350 0.000 0.000 0.268 18 E C -3.026 173.586 176.600 0.020 0.000 0.990 18 E CA -2.599 53.810 56.400 0.014 0.000 0.856 18 E CB 0.117 29.823 29.700 0.010 0.000 1.159 18 E HN 0.156 nan 8.360 nan 0.000 0.401 19 P HA -0.117 nan 4.420 nan 0.000 0.270 19 P C -0.837 176.474 177.300 0.018 0.000 1.216 19 P CA 0.027 63.139 63.100 0.019 0.000 0.788 19 P CB 0.394 32.101 31.700 0.011 0.000 0.883 20 V N 0.939 120.863 119.914 0.016 0.000 2.459 20 V HA 0.344 4.464 4.120 0.000 0.000 0.295 20 V C 0.642 176.711 176.094 -0.042 0.000 1.029 20 V CA -0.510 61.787 62.300 -0.005 0.000 0.874 20 V CB 1.225 33.055 31.823 0.012 0.000 0.985 20 V HN 0.657 nan 8.190 nan 0.000 0.438 21 T N 0.736 115.252 114.554 -0.064 0.000 2.904 21 T HA 0.421 4.771 4.350 0.000 0.000 0.290 21 T C 1.215 175.851 174.700 -0.107 0.000 1.018 21 T CA 0.223 62.281 62.100 -0.069 0.000 1.075 21 T CB 1.347 70.180 68.868 -0.057 0.000 0.986 21 T HN 0.908 nan 8.240 nan 0.000 0.523 22 E N 0.769 120.918 120.200 -0.085 0.000 2.463 22 E HA -0.090 4.260 4.350 0.000 0.000 0.201 22 E C 1.237 177.771 176.600 -0.109 0.000 1.045 22 E CA 1.429 57.773 56.400 -0.094 0.000 0.872 22 E CB -0.835 28.825 29.700 -0.067 0.000 0.797 22 E HN 0.828 nan 8.360 nan 0.000 0.538 23 D N -0.238 120.097 120.400 -0.108 0.000 2.414 23 D HA 0.017 4.657 4.640 0.000 0.000 0.237 23 D C 1.834 178.047 176.300 -0.145 0.000 0.975 23 D CA 0.756 54.696 54.000 -0.100 0.000 0.917 23 D CB -0.308 40.454 40.800 -0.064 0.000 1.061 23 D HN 0.566 nan 8.370 nan 0.000 0.480 24 E N 0.686 120.784 120.200 -0.171 0.000 2.147 24 E HA -0.204 4.146 4.350 0.000 0.000 0.199 24 E C 1.990 178.291 176.600 -0.498 0.000 1.005 24 E CA 1.049 57.316 56.400 -0.221 0.000 0.810 24 E CB -0.419 29.173 29.700 -0.180 0.000 0.736 24 E HN 0.422 nan 8.360 nan 0.000 0.460 25 I N -1.018 119.124 120.570 -0.713 0.000 3.010 25 I HA -0.206 3.964 4.170 0.000 0.000 0.271 25 I C 1.755 177.652 176.117 -0.366 0.000 1.293 25 I CA 1.428 62.091 61.300 -1.062 0.000 1.452 25 I CB -0.227 37.414 38.000 -0.597 0.000 1.082 25 I HN -0.042 nan 8.210 nan 0.000 0.484 26 Q N 0.647 120.341 119.800 -0.178 0.000 2.378 26 Q HA 0.305 4.645 4.340 0.000 0.000 0.229 26 Q C 1.226 177.252 176.000 0.043 0.000 0.882 26 Q CA 0.613 56.404 55.803 -0.020 0.000 0.936 26 Q CB 0.265 28.985 28.738 -0.031 0.000 1.092 26 Q HN 0.723 nan 8.270 nan 0.000 0.535 27 T N 0.353 114.929 114.554 0.035 0.000 2.933 27 T HA 0.143 4.493 4.350 0.000 0.000 0.306 27 T C 1.130 175.915 174.700 0.141 0.000 1.045 27 T CA 0.789 62.937 62.100 0.080 0.000 1.143 27 T CB 0.262 69.179 68.868 0.083 0.000 1.003 27 T HN 0.245 nan 8.240 nan 0.000 0.540 28 K N 1.719 122.178 120.400 0.098 0.000 2.209 28 K HA 0.179 4.499 4.320 0.000 0.000 0.204 28 K C 2.453 179.113 176.600 0.101 0.000 1.048 28 K CA 1.931 58.273 56.287 0.093 0.000 0.940 28 K CB -1.494 31.041 32.500 0.058 0.000 0.729 28 K HN 1.000 nan 8.250 nan 0.000 0.451 29 E N 0.095 120.358 120.200 0.105 0.000 2.110 29 E HA -0.093 4.257 4.350 0.000 0.000 0.193 29 E C 1.817 178.494 176.600 0.128 0.000 0.988 29 E CA 1.363 57.820 56.400 0.095 0.000 0.804 29 E CB -0.773 28.978 29.700 0.086 0.000 0.745 29 E HN 0.728 nan 8.360 nan 0.000 0.458 30 F N 1.957 121.922 119.950 0.025 0.000 2.031 30 F HA -0.038 4.489 4.527 0.000 0.000 0.295 30 F C 2.919 178.745 175.800 0.043 0.000 1.133 30 F CA 3.444 61.463 58.000 0.032 0.000 1.188 30 F CB -0.726 38.294 39.000 0.032 0.000 0.974 30 F HN 0.298 nan 8.300 nan 0.000 0.473 31 K N 0.555 120.997 120.400 0.071 0.000 2.173 31 K HA -0.232 4.088 4.320 0.000 0.000 0.207 31 K C 2.117 178.664 176.600 -0.088 0.000 1.046 31 K CA 2.606 58.869 56.287 -0.039 0.000 0.929 31 K CB -2.007 30.546 32.500 0.088 0.000 0.720 31 K HN 0.600 nan 8.250 nan 0.000 0.453 32 K N 0.303 120.677 120.400 -0.043 0.000 2.062 32 K HA 0.224 4.544 4.320 0.000 0.000 0.205 32 K C 2.283 178.845 176.600 -0.064 0.000 1.051 32 K CA 1.383 57.651 56.287 -0.032 0.000 0.941 32 K CB -0.783 31.716 32.500 -0.002 0.000 0.719 32 K HN 0.372 nan 8.250 nan 0.000 0.440 33 L N 0.868 122.023 121.223 -0.114 0.000 1.970 33 L HA -0.152 4.188 4.340 0.000 0.000 0.212 33 L C 2.342 179.125 176.870 -0.146 0.000 1.071 33 L CA 1.688 56.451 54.840 -0.128 0.000 0.751 33 L CB -0.368 41.594 42.059 -0.161 0.000 0.889 33 L HN 0.391 nan 8.230 nan 0.000 0.432 34 I N 0.165 120.579 120.570 -0.260 0.000 2.068 34 I HA -0.406 3.764 4.170 0.000 0.000 0.238 34 I C 3.022 179.188 176.117 0.081 0.000 1.046 34 I CA 2.287 63.512 61.300 -0.125 0.000 1.306 34 I CB -2.045 35.862 38.000 -0.155 0.000 1.023 34 I HN 0.405 nan 8.210 nan 0.000 0.399 35 R N 0.955 121.484 120.500 0.049 0.000 2.136 35 R HA -0.266 4.074 4.340 0.000 0.000 0.242 35 R C 1.944 178.302 176.300 0.097 0.000 1.131 35 R CA 2.466 58.615 56.100 0.082 0.000 0.937 35 R CB -1.942 28.371 30.300 0.020 0.000 0.863 35 R HN 0.489 nan 8.270 nan 0.000 0.435 36 D N 0.255 120.675 120.400 0.033 0.000 2.106 36 D HA -0.166 4.475 4.640 0.000 0.000 0.191 36 D C 2.166 178.480 176.300 0.024 0.000 0.997 36 D CA 1.949 55.961 54.000 0.020 0.000 0.834 36 D CB -0.364 40.430 40.800 -0.011 0.000 0.956 36 D HN 0.552 nan 8.370 nan 0.000 0.448 37 M N -0.614 118.979 119.600 -0.011 0.000 2.088 37 M HA -0.216 4.264 4.480 0.000 0.000 0.256 37 M C 2.231 178.497 176.300 -0.057 0.000 1.071 37 M CA 1.476 56.733 55.300 -0.071 0.000 1.097 37 M CB -0.535 31.972 32.600 -0.155 0.000 1.315 37 M HN 0.000 nan 8.290 nan 0.000 0.406 38 F N 0.476 120.415 119.950 -0.020 0.000 2.026 38 F HA -0.245 4.282 4.527 0.000 0.000 0.296 38 F C 2.730 178.539 175.800 0.014 0.000 1.133 38 F CA 2.030 60.030 58.000 -0.001 0.000 1.188 38 F CB -1.027 37.970 39.000 -0.005 0.000 0.968 38 F HN 0.137 nan 8.300 nan 0.000 0.476 39 T N -0.982 113.709 114.554 0.228 0.000 2.760 39 T HA -0.230 4.120 4.350 0.000 0.000 0.269 39 T C 1.812 176.584 174.700 0.120 0.000 1.047 39 T CA 1.948 64.134 62.100 0.142 0.000 1.139 39 T CB -0.657 68.266 68.868 0.091 0.000 0.855 39 T HN 0.307 nan 8.240 nan 0.000 0.471 40 T N 1.732 116.333 114.554 0.077 0.000 2.770 40 T HA 0.071 4.421 4.350 0.000 0.000 0.263 40 T C 1.934 176.680 174.700 0.078 0.000 1.039 40 T CA 1.116 63.243 62.100 0.044 0.000 1.142 40 T CB -0.310 68.554 68.868 -0.007 0.000 0.868 40 T HN 0.359 nan 8.240 nan 0.000 0.435 41 M N 0.988 120.618 119.600 0.050 0.000 2.086 41 M HA -0.129 4.351 4.480 0.000 0.000 0.261 41 M C 2.364 178.721 176.300 0.096 0.000 1.067 41 M CA 1.554 56.881 55.300 0.045 0.000 1.116 41 M CB -0.093 32.491 32.600 -0.026 0.000 1.348 41 M HN -0.047 nan 8.290 nan 0.000 0.407 42 R N -0.369 120.208 120.500 0.127 0.000 2.103 42 R HA -0.221 4.119 4.340 0.000 0.000 0.242 42 R C 2.357 178.720 176.300 0.106 0.000 1.142 42 R CA 1.805 57.978 56.100 0.122 0.000 0.960 42 R CB -1.709 28.673 30.300 0.137 0.000 0.858 42 R HN 0.663 nan 8.270 nan 0.000 0.439 43 H N 0.680 119.776 119.070 0.044 0.000 2.293 43 H HA -0.019 4.537 4.556 0.000 0.000 0.300 43 H C 1.364 176.710 175.328 0.030 0.000 1.082 43 H CA 1.957 58.025 56.048 0.033 0.000 1.308 43 H CB 0.029 29.809 29.762 0.029 0.000 1.375 43 H HN 0.163 nan 8.280 nan 0.000 0.495 44 A N 0.493 123.479 122.820 0.275 0.000 2.239 44 A HA -0.020 4.300 4.320 0.000 0.000 0.209 44 A C 0.552 178.180 177.584 0.073 0.000 1.171 44 A CA 0.762 52.912 52.037 0.189 0.000 0.768 44 A CB -0.370 18.733 19.000 0.171 0.000 0.790 44 A HN 0.693 nan 8.150 nan 0.000 0.478 45 E N -1.554 118.673 120.200 0.046 0.000 2.340 45 E HA -0.162 4.188 4.350 0.000 0.000 0.240 45 E C 0.536 177.162 176.600 0.043 0.000 1.154 45 E CA 0.159 56.578 56.400 0.031 0.000 0.717 45 E CB -2.041 27.665 29.700 0.011 0.000 1.250 45 E HN 0.709 nan 8.360 nan 0.000 0.386 46 G N -0.594 108.237 108.800 0.051 0.000 2.488 46 G HA2 0.450 4.410 3.960 0.000 0.000 0.318 46 G HA3 0.450 4.410 3.960 0.000 0.000 0.318 46 G C 0.808 175.730 174.900 0.036 0.000 1.188 46 G CA -0.478 44.646 45.100 0.040 0.000 0.944 46 G HN 0.058 nan 8.290 nan 0.000 0.495 47 V N 0.040 119.966 119.914 0.020 0.000 3.644 47 V HA 0.426 4.547 4.120 0.000 0.000 0.267 47 V C 1.278 177.373 176.094 0.002 0.000 1.277 47 V CA 1.080 63.394 62.300 0.024 0.000 1.096 47 V CB -0.176 31.660 31.823 0.021 0.000 0.828 47 V HN 1.030 nan 8.190 nan 0.000 0.446 48 G N -0.445 108.352 108.800 -0.006 0.000 2.559 48 G HA2 0.627 4.587 3.960 0.000 0.000 0.291 48 G HA3 0.627 4.587 3.960 0.000 0.000 0.291 48 G C -2.423 172.477 174.900 0.000 0.000 1.424 48 G CA -0.439 44.653 45.100 -0.014 0.000 0.786 48 G HN -0.030 nan 8.290 nan 0.000 0.485 49 L N -0.469 120.737 121.223 -0.028 0.000 2.591 49 L HA 0.830 5.170 4.340 0.000 0.000 0.257 49 L C -0.725 176.128 176.870 -0.029 0.000 0.935 49 L CA -0.356 54.468 54.840 -0.026 0.000 0.873 49 L CB 1.949 43.952 42.059 -0.095 0.000 1.397 49 L HN 1.468 nan 8.230 nan 0.000 0.414 50 A N 2.626 125.442 122.820 -0.008 0.000 2.342 50 A HA 0.780 5.100 4.320 0.000 0.000 0.323 50 A C 0.924 178.477 177.584 -0.052 0.000 1.125 50 A CA -0.000 52.034 52.037 -0.004 0.000 0.785 50 A CB 1.413 20.473 19.000 0.100 0.000 1.221 50 A HN 1.441 nan 8.150 nan 0.000 0.463 51 A N 4.112 126.910 122.820 -0.037 0.000 1.909 51 A HA -0.156 4.164 4.320 0.000 0.000 0.221 51 A C 0.144 177.702 177.584 -0.043 0.000 1.223 51 A CA 2.544 54.560 52.037 -0.034 0.000 0.658 51 A CB -1.696 17.301 19.000 -0.004 0.000 0.831 51 A HN 0.655 nan 8.150 nan 0.000 0.462 52 P HA -0.212 nan 4.420 nan 0.000 0.216 52 P C 1.344 178.589 177.300 -0.091 0.000 1.150 52 P CA 1.748 64.816 63.100 -0.053 0.000 0.843 52 P CB -0.277 31.400 31.700 -0.040 0.000 0.787 53 Q N -0.251 119.460 119.800 -0.148 0.000 2.308 53 Q HA -0.145 4.195 4.340 0.000 0.000 0.209 53 Q C 1.978 177.920 176.000 -0.097 0.000 0.985 53 Q CA 1.299 56.998 55.803 -0.172 0.000 0.881 53 Q CB -0.524 28.081 28.738 -0.221 0.000 0.917 53 Q HN 0.446 nan 8.270 nan 0.000 0.443 54 I N -6.541 113.985 120.570 -0.074 0.000 4.082 54 I HA 0.447 4.617 4.170 0.000 0.000 0.337 54 I C 0.959 177.052 176.117 -0.040 0.000 1.352 54 I CA 0.405 61.673 61.300 -0.053 0.000 1.097 54 I CB 0.953 38.924 38.000 -0.049 0.000 1.048 54 I HN 0.083 nan 8.210 nan 0.000 0.393 55 G N 2.159 110.935 108.800 -0.040 0.000 2.175 55 G HA2 -0.122 3.838 3.960 0.000 0.000 0.182 55 G HA3 -0.122 3.838 3.960 0.000 0.000 0.182 55 G C -0.386 174.504 174.900 -0.017 0.000 1.003 55 G CA -0.359 44.725 45.100 -0.026 0.000 0.666 55 G HN 0.221 nan 8.290 nan 0.000 0.506 56 I N 1.196 121.757 120.570 -0.016 0.000 2.362 56 I HA 0.512 4.682 4.170 0.000 0.000 0.289 56 I C 0.155 176.273 176.117 0.002 0.000 0.994 56 I CA -0.983 60.317 61.300 -0.002 0.000 1.158 56 I CB 1.649 39.652 38.000 0.006 0.000 1.315 56 I HN -0.049 nan 8.210 nan 0.000 0.451 57 L N 7.752 128.979 121.223 0.007 0.000 2.423 57 L HA 0.336 4.676 4.340 0.000 0.000 0.249 57 L C 0.048 176.929 176.870 0.019 0.000 1.276 57 L CA 0.188 55.033 54.840 0.009 0.000 1.199 57 L CB -1.065 40.997 42.059 0.005 0.000 1.407 57 L HN 0.319 nan 8.230 nan 0.000 0.410 58 K N 1.250 121.666 120.400 0.028 0.000 2.468 58 K HA 0.327 4.647 4.320 0.000 0.000 0.252 58 K C -0.448 176.179 176.600 0.045 0.000 0.932 58 K CA -0.579 55.734 56.287 0.044 0.000 0.794 58 K CB 2.227 34.769 32.500 0.071 0.000 1.241 58 K HN 0.266 nan 8.250 nan 0.000 0.428 59 Q N 2.820 122.647 119.800 0.046 0.000 2.736 59 Q HA 0.175 4.515 4.340 0.000 0.000 0.234 59 Q C -0.198 175.839 176.000 0.062 0.000 1.354 59 Q CA 0.501 56.329 55.803 0.043 0.000 0.891 59 Q CB -0.511 28.250 28.738 0.038 0.000 1.665 59 Q HN 0.317 nan 8.270 nan 0.000 0.563 60 I N 1.633 122.234 120.570 0.051 0.000 2.447 60 I HA 0.373 4.543 4.170 0.000 0.000 0.287 60 I C -0.535 175.580 176.117 -0.004 0.000 1.023 60 I CA -0.958 60.376 61.300 0.055 0.000 1.083 60 I CB 1.850 39.894 38.000 0.074 0.000 1.245 60 I HN 0.067 nan 8.210 nan 0.000 0.434 61 V N 6.602 126.499 119.914 -0.029 0.000 2.864 61 V HA 0.588 4.708 4.120 0.000 0.000 0.314 61 V C -0.395 175.618 176.094 -0.134 0.000 1.073 61 V CA -0.791 61.458 62.300 -0.085 0.000 0.956 61 V CB 2.719 34.467 31.823 -0.124 0.000 1.023 61 V HN 0.389 nan 8.190 nan 0.000 0.435 62 V N 3.496 123.290 119.914 -0.200 0.000 2.623 62 V HA 0.656 4.777 4.120 0.000 0.000 0.304 62 V C -0.529 175.406 176.094 -0.265 0.000 1.054 62 V CA -0.515 61.569 62.300 -0.362 0.000 0.882 62 V CB 2.012 33.410 31.823 -0.709 0.000 1.002 62 V HN 0.814 nan 8.190 nan 0.000 0.424 63 V N 1.176 121.006 119.914 -0.141 0.000 3.001 63 V HA 1.135 5.255 4.120 0.000 0.000 0.314 63 V C -0.004 176.149 176.094 0.098 0.000 1.099 63 V CA -0.449 61.846 62.300 -0.009 0.000 0.989 63 V CB 1.890 33.764 31.823 0.085 0.000 1.040 63 V HN 1.495 nan 8.190 nan 0.000 0.434 64 G N 0.527 109.393 108.800 0.110 0.000 1.837 64 G HA2 0.596 4.556 3.960 0.000 0.000 0.207 64 G HA3 0.596 4.556 3.960 0.000 0.000 0.207 64 G C 0.023 174.997 174.900 0.124 0.000 1.659 64 G CA 0.290 45.488 45.100 0.162 0.000 0.956 64 G HN 1.494 nan 8.290 nan 0.000 0.655 65 S N -0.071 115.688 115.700 0.098 0.000 2.501 65 S HA 0.673 5.143 4.470 0.000 0.000 0.220 65 S C 1.288 175.927 174.600 0.065 0.000 0.997 65 S CA 2.217 60.463 58.200 0.077 0.000 0.919 65 S CB -0.276 62.965 63.200 0.068 0.000 0.778 65 S HN 2.631 nan 8.310 nan 0.000 0.523 66 E N -1.392 118.850 120.200 0.071 0.000 4.310 66 E HA -0.090 4.260 4.350 0.000 0.000 0.198 66 E C 0.765 177.386 176.600 0.035 0.000 1.405 66 E CA 1.679 58.111 56.400 0.053 0.000 2.225 66 E CB -2.046 27.683 29.700 0.047 0.000 2.070 66 E HN 1.195 nan 8.360 nan 0.000 0.518 67 D N -0.756 119.658 120.400 0.024 0.000 2.271 67 D HA 0.363 5.003 4.640 0.000 0.000 0.206 67 D C 1.570 177.877 176.300 0.011 0.000 0.967 67 D CA 2.735 56.744 54.000 0.016 0.000 0.867 67 D CB -0.621 40.185 40.800 0.011 0.000 0.960 67 D HN 1.532 nan 8.370 nan 0.000 0.509 68 N N -1.353 117.354 118.700 0.012 0.000 2.982 68 N HA 0.799 5.539 4.740 0.000 0.000 0.319 68 N C 0.685 176.200 175.510 0.009 0.000 1.372 68 N CA 1.123 54.178 53.050 0.007 0.000 0.735 68 N CB 0.149 38.639 38.487 0.006 0.000 1.158 68 N HN 1.019 nan 8.380 nan 0.000 0.505 69 E N -4.115 116.089 120.200 0.007 0.000 1.894 69 E HA 0.731 5.081 4.350 0.000 0.000 0.215 69 E C -0.176 176.427 176.600 0.005 0.000 1.642 69 E CA 0.612 57.017 56.400 0.008 0.000 1.032 69 E CB -0.343 29.357 29.700 -0.001 0.000 1.625 69 E HN 1.681 nan 8.360 nan 0.000 0.591 70 R N -1.647 118.856 120.500 0.005 0.000 2.521 70 R HA 0.660 5.000 4.340 0.000 0.000 0.436 70 R C 0.075 176.375 176.300 0.000 0.000 0.917 70 R CA 1.128 57.229 56.100 0.001 0.000 1.080 70 R CB -0.745 29.556 30.300 0.003 0.000 1.530 70 R HN 2.490 nan 8.270 nan 0.000 0.596 71 Y N -1.574 118.724 120.300 -0.003 0.000 2.646 71 Y HA 0.328 4.879 4.550 0.000 0.000 0.272 71 Y C -2.029 173.865 175.900 -0.010 0.000 2.249 71 Y CA -1.748 56.348 58.100 -0.007 0.000 1.515 71 Y CB -2.405 36.054 38.460 -0.002 0.000 1.772 71 Y HN 0.398 nan 8.280 nan 0.000 0.282 72 P HA 0.303 nan 4.420 nan 0.000 0.268 72 P C 1.748 179.023 177.300 -0.042 0.000 1.530 72 P CA 2.637 65.718 63.100 -0.032 0.000 1.123 72 P CB -0.009 31.673 31.700 -0.030 0.000 1.061 73 G N -3.426 105.343 108.800 -0.053 0.000 2.228 73 G HA2 -0.188 3.772 3.960 0.000 0.000 0.270 73 G HA3 -0.188 3.772 3.960 0.000 0.000 0.270 73 G C 0.486 175.327 174.900 -0.098 0.000 0.976 73 G CA 0.989 46.054 45.100 -0.059 0.000 0.636 73 G HN 0.989 nan 8.290 nan 0.000 0.542 74 T N 1.519 115.992 114.554 -0.135 0.000 2.815 74 T HA 0.744 5.094 4.350 0.000 0.000 0.289 74 T C -1.165 173.368 174.700 -0.279 0.000 1.000 74 T CA -0.872 61.052 62.100 -0.294 0.000 0.958 74 T CB 1.623 70.379 68.868 -0.186 0.000 0.944 74 T HN 0.226 nan 8.240 nan 0.000 0.442 75 P HA 0.360 nan 4.420 nan 0.000 0.271 75 P C -0.195 177.051 177.300 -0.090 0.000 1.233 75 P CA 0.026 63.009 63.100 -0.194 0.000 0.795 75 P CB 0.114 31.704 31.700 -0.184 0.000 0.936 76 D N 0.746 121.127 120.400 -0.030 0.000 2.453 76 D HA 0.336 4.976 4.640 0.000 0.000 0.223 76 D C 0.261 176.583 176.300 0.037 0.000 1.183 76 D CA -0.583 53.423 54.000 0.010 0.000 0.933 76 D CB -0.255 40.550 40.800 0.009 0.000 1.038 76 D HN 0.202 nan 8.370 nan 0.000 0.513 77 V N 4.807 124.762 119.914 0.068 0.000 2.446 77 V HA 0.241 4.361 4.120 0.000 0.000 0.276 77 V C -1.517 174.620 176.094 0.072 0.000 1.030 77 V CA -1.199 61.142 62.300 0.068 0.000 1.033 77 V CB 0.922 32.793 31.823 0.080 0.000 0.993 77 V HN 0.599 nan 8.190 nan 0.000 0.477 78 P HA 0.095 nan 4.420 nan 0.000 0.268 78 P C -0.076 177.292 177.300 0.114 0.000 1.205 78 P CA -0.265 62.883 63.100 0.080 0.000 0.771 78 P CB 0.728 32.470 31.700 0.070 0.000 0.858 79 E N 1.956 122.233 120.200 0.127 0.000 2.452 79 E HA 0.105 4.455 4.350 0.000 0.000 0.261 79 E C 0.452 177.172 176.600 0.200 0.000 0.987 79 E CA 0.637 57.158 56.400 0.201 0.000 0.926 79 E CB 0.345 30.119 29.700 0.124 0.000 0.934 79 E HN 0.374 nan 8.360 nan 0.000 0.452 80 R N 2.269 122.938 120.500 0.282 0.000 2.739 80 R HA 0.271 4.611 4.340 0.000 0.000 0.266 80 R C -2.077 174.345 176.300 0.203 0.000 1.044 80 R CA -0.622 55.605 56.100 0.211 0.000 0.885 80 R CB 0.648 31.017 30.300 0.114 0.000 1.260 80 R HN 0.349 nan 8.270 nan 0.000 0.477 81 I N 4.137 124.829 120.570 0.203 0.000 2.377 81 I HA 0.415 4.585 4.170 0.000 0.000 0.293 81 I C -0.451 175.760 176.117 0.157 0.000 0.987 81 I CA -0.527 60.877 61.300 0.173 0.000 1.185 81 I CB 1.716 39.861 38.000 0.242 0.000 1.341 81 I HN 0.370 nan 8.210 nan 0.000 0.455 82 I N 7.477 128.078 120.570 0.051 0.000 2.406 82 I HA 0.458 4.628 4.170 0.000 0.000 0.290 82 I C -0.503 175.682 176.117 0.115 0.000 0.999 82 I CA -0.526 60.790 61.300 0.027 0.000 1.124 82 I CB 1.176 38.986 38.000 -0.316 0.000 1.289 82 I HN 0.326 nan 8.210 nan 0.000 0.441 83 L N 5.633 126.999 121.223 0.238 0.000 2.386 83 L HA 0.457 4.798 4.340 0.000 0.000 0.271 83 L C 0.298 177.269 176.870 0.169 0.000 0.993 83 L CA -0.726 54.225 54.840 0.185 0.000 0.819 83 L CB 1.649 43.827 42.059 0.199 0.000 1.294 83 L HN 0.636 nan 8.230 nan 0.000 0.414 84 N N 1.351 120.116 118.700 0.108 0.000 2.705 84 N HA -0.140 4.600 4.740 0.000 0.000 0.255 84 N C -2.475 173.100 175.510 0.109 0.000 1.008 84 N CA -0.347 52.754 53.050 0.085 0.000 0.742 84 N CB -1.002 37.528 38.487 0.071 0.000 0.906 84 N HN 0.399 nan 8.380 nan 0.000 0.541 85 P HA 0.224 nan 4.420 nan 0.000 0.274 85 P C -0.428 176.904 177.300 0.053 0.000 1.231 85 P CA -0.029 63.120 63.100 0.082 0.000 0.790 85 P CB 1.537 33.205 31.700 -0.053 0.000 0.951 86 V N 3.965 123.924 119.914 0.075 0.000 2.612 86 V HA 0.381 4.501 4.120 0.000 0.000 0.301 86 V C 0.267 176.391 176.094 0.050 0.000 1.059 86 V CA -0.456 61.874 62.300 0.050 0.000 0.886 86 V CB 1.704 33.562 31.823 0.059 0.000 1.007 86 V HN 0.435 nan 8.190 nan 0.000 0.426 87 I N 2.965 123.546 120.570 0.018 0.000 2.648 87 I HA 0.735 4.905 4.170 0.000 0.000 0.304 87 I C -0.128 175.999 176.117 0.016 0.000 1.009 87 I CA -0.329 60.981 61.300 0.016 0.000 1.114 87 I CB 2.549 40.543 38.000 -0.010 0.000 1.293 87 I HN 0.548 nan 8.210 nan 0.000 0.449 88 T N 4.470 119.037 114.554 0.022 0.000 3.011 88 T HA 0.343 4.693 4.350 0.000 0.000 0.303 88 T C -2.656 172.052 174.700 0.013 0.000 0.997 88 T CA -1.110 61.000 62.100 0.016 0.000 1.007 88 T CB 2.009 70.892 68.868 0.025 0.000 1.017 88 T HN 0.198 nan 8.240 nan 0.000 0.443 89 P HA 0.319 nan 4.420 nan 0.000 0.271 89 P C 0.152 177.455 177.300 0.006 0.000 1.218 89 P CA -0.270 62.829 63.100 -0.001 0.000 0.780 89 P CB 0.740 32.434 31.700 -0.009 0.000 0.901 90 L N 0.051 121.278 121.223 0.007 0.000 2.672 90 L HA 0.242 4.582 4.340 0.000 0.000 0.236 90 L C 1.027 177.901 176.870 0.007 0.000 1.092 90 L CA 0.564 55.410 54.840 0.011 0.000 0.887 90 L CB 0.418 42.487 42.059 0.017 0.000 1.168 90 L HN 0.400 nan 8.230 nan 0.000 0.502 91 T N -1.759 112.797 114.554 0.003 0.000 2.843 91 T HA 0.267 4.617 4.350 0.000 0.000 0.302 91 T C -0.043 174.656 174.700 -0.003 0.000 1.232 91 T CA -0.526 61.575 62.100 0.002 0.000 1.009 91 T CB 1.811 70.681 68.868 0.004 0.000 1.254 91 T HN -0.252 nan 8.240 nan 0.000 0.504 92 K N 1.295 121.694 120.400 -0.002 0.000 2.404 92 K HA 0.187 4.507 4.320 0.000 0.000 0.194 92 K C -0.235 176.363 176.600 -0.004 0.000 1.023 92 K CA 0.034 56.318 56.287 -0.004 0.000 1.094 92 K CB 0.152 32.650 32.500 -0.003 0.000 0.841 92 K HN 0.564 nan 8.250 nan 0.000 0.523 93 D N 1.868 122.267 120.400 -0.002 0.000 2.382 93 D HA 0.027 4.667 4.640 0.000 0.000 0.245 93 D C 0.441 176.739 176.300 -0.004 0.000 1.120 93 D CA 0.515 54.515 54.000 0.001 0.000 0.890 93 D CB 1.391 42.194 40.800 0.006 0.000 1.201 93 D HN 0.112 nan 8.370 nan 0.000 0.433 94 T N -1.802 112.751 114.554 -0.001 0.000 2.908 94 T HA 0.629 4.979 4.350 0.000 0.000 0.290 94 T C -0.325 174.377 174.700 0.004 0.000 1.034 94 T CA -0.854 61.239 62.100 -0.011 0.000 1.010 94 T CB 1.448 70.303 68.868 -0.021 0.000 1.068 94 T HN 0.057 nan 8.240 nan 0.000 0.481 95 S N 0.899 116.596 115.700 -0.006 0.000 2.659 95 S HA 0.680 5.150 4.470 0.000 0.000 0.312 95 S C 0.520 175.119 174.600 -0.003 0.000 1.114 95 S CA -0.892 57.326 58.200 0.030 0.000 1.063 95 S CB 1.237 64.471 63.200 0.056 0.000 0.996 95 S HN 1.161 nan 8.310 nan 0.000 0.478 96 G N 1.380 110.184 108.800 0.007 0.000 2.569 96 G HA2 0.636 4.596 3.960 0.000 0.000 0.249 96 G HA3 0.636 4.596 3.960 0.000 0.000 0.249 96 G C -1.005 173.869 174.900 -0.043 0.000 1.216 96 G CA -0.046 44.919 45.100 -0.225 0.000 0.845 96 G HN 0.542 nan 8.290 nan 0.000 0.568 97 F N -0.951 118.690 119.950 -0.514 0.000 2.725 97 F HA 0.335 4.862 4.527 0.000 0.000 0.311 97 F C -1.711 173.966 175.800 -0.205 0.000 1.121 97 F CA -1.109 56.807 58.000 -0.140 0.000 0.978 97 F CB 1.335 40.282 39.000 -0.089 0.000 1.274 97 F HN 0.516 nan 8.300 nan 0.000 0.440 98 W N 4.849 126.257 121.300 0.180 0.000 2.367 98 W HA 0.458 5.118 4.660 0.000 0.000 0.329 98 W C -0.253 176.397 176.519 0.218 0.000 1.066 98 W CA -0.180 57.280 57.345 0.193 0.000 1.435 98 W CB 0.744 30.262 29.460 0.096 0.000 1.296 98 W HN 0.309 nan 8.180 nan 0.000 0.401 99 E N 1.424 121.693 120.200 0.116 0.000 2.283 99 E HA 0.707 5.057 4.350 0.000 0.000 0.267 99 E C 0.213 176.582 176.600 -0.386 0.000 1.045 99 E CA -0.729 55.560 56.400 -0.185 0.000 0.884 99 E CB 1.464 30.908 29.700 -0.427 0.000 1.106 99 E HN 0.481 nan 8.360 nan 0.000 0.408 100 G N 0.426 109.017 108.800 -0.348 0.000 2.732 100 G HA2 0.366 4.326 3.960 0.000 0.000 0.295 100 G HA3 0.366 4.326 3.960 0.000 0.000 0.295 100 G C -1.409 173.451 174.900 -0.066 0.000 1.456 100 G CA -0.399 44.597 45.100 -0.172 0.000 1.050 100 G HN 0.588 nan 8.290 nan 0.000 0.525 101 C N 4.207 123.655 119.300 0.247 0.000 2.319 101 C HA 0.466 4.926 4.460 0.000 0.000 0.335 101 C C 2.024 177.176 174.990 0.270 0.000 1.274 101 C CA -0.690 58.576 59.018 0.414 0.000 1.806 101 C CB -0.298 27.861 27.740 0.700 0.000 2.329 101 C HN 0.779 nan 8.230 nan 0.000 0.524 102 L N 3.760 125.105 121.223 0.203 0.000 2.189 102 L HA -0.123 4.217 4.340 0.000 0.000 0.214 102 L C 2.444 179.378 176.870 0.108 0.000 1.097 102 L CA 1.534 56.449 54.840 0.125 0.000 0.764 102 L CB -0.262 41.847 42.059 0.084 0.000 0.900 102 L HN 0.801 nan 8.230 nan 0.000 0.436 103 S N -1.382 114.384 115.700 0.111 0.000 2.522 103 S HA 0.045 4.516 4.470 0.000 0.000 0.227 103 S C 0.760 175.425 174.600 0.108 0.000 0.986 103 S CA 0.227 58.469 58.200 0.070 0.000 0.929 103 S CB 0.301 63.508 63.200 0.011 0.000 0.769 103 S HN 0.118 nan 8.310 nan 0.000 0.529 104 V N 4.135 124.158 119.914 0.181 0.000 2.320 104 V HA 0.256 4.376 4.120 0.000 0.000 0.257 104 V C -2.534 173.677 176.094 0.195 0.000 0.996 104 V CA -2.005 60.411 62.300 0.194 0.000 0.928 104 V CB 0.587 32.575 31.823 0.276 0.000 1.169 104 V HN 0.147 nan 8.190 nan 0.000 0.475 105 P HA 0.130 nan 4.420 nan 0.000 0.264 105 P C 0.973 178.352 177.300 0.132 0.000 1.193 105 P CA 1.292 64.468 63.100 0.128 0.000 0.763 105 P CB 1.108 32.873 31.700 0.108 0.000 0.810 106 G N 2.188 111.064 108.800 0.127 0.000 2.153 106 G HA2 -0.244 3.717 3.960 0.000 0.000 0.252 106 G HA3 -0.244 3.717 3.960 0.000 0.000 0.252 106 G C -0.048 174.922 174.900 0.117 0.000 0.994 106 G CA 0.227 45.411 45.100 0.140 0.000 0.698 106 G HN 0.545 nan 8.290 nan 0.000 0.521 107 M N -0.742 118.909 119.600 0.086 0.000 2.484 107 M HA 0.618 5.098 4.480 0.000 0.000 0.289 107 M C -0.101 176.316 176.300 0.195 0.000 1.206 107 M CA -0.952 54.363 55.300 0.025 0.000 0.892 107 M CB 2.199 34.700 32.600 -0.165 0.000 1.712 107 M HN 0.043 nan 8.290 nan 0.000 0.462 108 R N 0.608 121.252 120.500 0.240 0.000 2.902 108 R HA 0.935 5.276 4.340 0.000 0.000 0.258 108 R C -0.498 176.209 176.300 0.678 0.000 1.071 108 R CA -1.053 55.284 56.100 0.395 0.000 1.024 108 R CB 1.958 32.522 30.300 0.440 0.000 1.184 108 R HN 0.933 nan 8.270 nan 0.000 0.492 109 G N 0.292 109.453 108.800 0.602 0.000 2.759 109 G HA2 0.311 4.271 3.960 0.000 0.000 0.297 109 G HA3 0.311 4.271 3.960 0.000 0.000 0.297 109 G C -2.076 172.790 174.900 -0.057 0.000 1.434 109 G CA -0.533 44.865 45.100 0.497 0.000 0.980 109 G HN 0.383 nan 8.290 nan 0.000 0.531 110 Y N 2.115 121.992 120.300 -0.706 0.000 2.359 110 Y HA 0.522 5.072 4.550 0.000 0.000 0.334 110 Y C -0.256 175.418 175.900 -0.377 0.000 1.058 110 Y CA -0.161 57.373 58.100 -0.944 0.000 1.244 110 Y CB 1.120 38.889 38.460 -1.151 0.000 1.187 110 Y HN 0.331 nan 8.280 nan 0.000 0.510 111 V N 6.545 126.039 119.914 -0.700 0.000 2.525 111 V HA 0.291 4.411 4.120 0.000 0.000 0.299 111 V C -0.893 174.898 176.094 -0.506 0.000 1.034 111 V CA -1.182 60.850 62.300 -0.446 0.000 0.863 111 V CB 1.753 33.462 31.823 -0.188 0.000 0.999 111 V HN 0.676 nan 8.190 nan 0.000 0.423 112 E N 4.570 124.541 120.200 -0.381 0.000 2.146 112 E HA 0.639 4.989 4.350 0.000 0.000 0.282 112 E C -0.679 175.831 176.600 -0.150 0.000 0.989 112 E CA -0.593 55.649 56.400 -0.263 0.000 0.799 112 E CB 1.967 31.560 29.700 -0.179 0.000 1.088 112 E HN 0.534 nan 8.360 nan 0.000 0.397 113 R N 2.880 123.306 120.500 -0.123 0.000 2.888 113 R HA 0.450 4.790 4.340 0.000 0.000 0.266 113 R C -2.564 173.695 176.300 -0.069 0.000 1.020 113 R CA -2.193 53.851 56.100 -0.093 0.000 0.963 113 R CB 1.089 31.326 30.300 -0.105 0.000 1.197 113 R HN 0.304 nan 8.270 nan 0.000 0.481 114 P HA 0.024 nan 4.420 nan 0.000 0.270 114 P C -0.507 176.768 177.300 -0.042 0.000 1.223 114 P CA -0.028 63.048 63.100 -0.039 0.000 0.785 114 P CB 0.509 32.190 31.700 -0.032 0.000 0.923 115 N N -0.905 117.778 118.700 -0.027 0.000 2.200 115 N HA 0.084 4.824 4.740 0.000 0.000 0.224 115 N C -0.297 175.201 175.510 -0.020 0.000 1.179 115 N CA -0.088 52.946 53.050 -0.027 0.000 0.877 115 N CB 0.283 38.765 38.487 -0.008 0.000 1.072 115 N HN 0.294 nan 8.380 nan 0.000 0.519 116 Q N 0.902 120.693 119.800 -0.014 0.000 2.295 116 Q HA 0.448 4.788 4.340 0.000 0.000 0.259 116 Q C -1.508 174.494 176.000 0.002 0.000 0.966 116 Q CA -0.608 55.194 55.803 -0.002 0.000 0.763 116 Q CB 1.851 30.592 28.738 0.006 0.000 1.283 116 Q HN 0.486 nan 8.270 nan 0.000 0.445 117 I N -0.934 119.641 120.570 0.009 0.000 2.865 117 I HA 0.683 4.853 4.170 0.000 0.000 0.302 117 I C -1.094 175.052 176.117 0.048 0.000 1.140 117 I CA -1.272 60.040 61.300 0.020 0.000 1.021 117 I CB 2.407 40.413 38.000 0.010 0.000 1.233 117 I HN 0.395 nan 8.210 nan 0.000 0.427 118 R N 5.456 125.990 120.500 0.057 0.000 2.246 118 R HA 0.624 4.964 4.340 0.000 0.000 0.332 118 R C -1.297 175.069 176.300 0.111 0.000 0.974 118 R CA -0.567 55.587 56.100 0.091 0.000 0.837 118 R CB 1.300 31.647 30.300 0.077 0.000 1.145 118 R HN 0.928 nan 8.270 nan 0.000 0.467 119 M N 3.505 123.205 119.600 0.166 0.000 2.472 119 M HA 0.336 4.816 4.480 0.000 0.000 0.331 119 M C -1.343 175.225 176.300 0.446 0.000 1.170 119 M CA -0.412 55.004 55.300 0.193 0.000 1.009 119 M CB 1.972 34.578 32.600 0.009 0.000 1.672 119 M HN 0.619 nan 8.290 nan 0.000 0.453 120 Q N 4.345 124.402 119.800 0.429 0.000 2.292 120 Q HA 0.491 4.831 4.340 0.000 0.000 0.270 120 Q C -1.707 174.615 176.000 0.537 0.000 1.024 120 Q CA -0.568 55.501 55.803 0.445 0.000 0.768 120 Q CB 1.784 30.635 28.738 0.188 0.000 1.250 120 Q HN 0.858 nan 8.270 nan 0.000 0.447 121 W N 1.878 123.232 121.300 0.091 0.000 3.898 121 W HA 0.818 5.478 4.660 0.000 0.000 0.387 121 W C -1.355 175.270 176.519 0.177 0.000 1.146 121 W CA -1.136 56.259 57.345 0.083 0.000 1.065 121 W CB 1.369 30.830 29.460 0.002 0.000 1.660 121 W HN 0.466 nan 8.180 nan 0.000 0.627 122 M N 2.725 122.494 119.600 0.280 0.000 2.426 122 M HA 0.158 4.638 4.480 0.000 0.000 0.289 122 M C -1.970 174.511 176.300 0.301 0.000 1.168 122 M CA -0.541 54.846 55.300 0.144 0.000 0.933 122 M CB 1.799 34.443 32.600 0.073 0.000 1.750 122 M HN 0.650 nan 8.290 nan 0.000 0.494 123 D N 2.261 122.838 120.400 0.296 0.000 2.440 123 D HA 0.289 4.929 4.640 0.000 0.000 0.258 123 D C 0.344 176.781 176.300 0.228 0.000 1.092 123 D CA -0.272 53.920 54.000 0.320 0.000 1.016 123 D CB 0.566 41.599 40.800 0.388 0.000 1.141 123 D HN 0.678 nan 8.370 nan 0.000 0.552 124 E N -0.106 120.252 120.200 0.263 0.000 2.284 124 E HA -0.211 4.140 4.350 0.000 0.000 0.200 124 E C 1.141 177.838 176.600 0.160 0.000 1.008 124 E CA 1.441 58.009 56.400 0.279 0.000 0.829 124 E CB -0.258 29.626 29.700 0.307 0.000 0.744 124 E HN 0.278 nan 8.360 nan 0.000 0.491 125 K N -1.131 119.344 120.400 0.126 0.000 2.361 125 K HA 0.226 4.546 4.320 0.000 0.000 0.196 125 K C 1.277 177.885 176.600 0.013 0.000 1.039 125 K CA 0.754 57.080 56.287 0.065 0.000 1.001 125 K CB 0.410 32.948 32.500 0.063 0.000 0.795 125 K HN 0.272 nan 8.250 nan 0.000 0.495 126 G N 0.213 109.020 108.800 0.011 0.000 2.179 126 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 126 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 126 G C -0.342 174.495 174.900 -0.105 0.000 0.990 126 G CA -0.435 44.640 45.100 -0.042 0.000 0.646 126 G HN 0.221 nan 8.290 nan 0.000 0.517 127 N N 1.483 120.098 118.700 -0.143 0.000 2.483 127 N HA 0.512 5.252 4.740 0.000 0.000 0.264 127 N C 0.406 175.592 175.510 -0.540 0.000 1.197 127 N CA 1.022 53.853 53.050 -0.365 0.000 0.927 127 N CB 0.917 39.127 38.487 -0.463 0.000 1.065 127 N HN 0.936 nan 8.380 nan 0.000 0.461 128 Q N 2.504 121.959 119.800 -0.575 0.000 2.290 128 Q HA 0.537 4.877 4.340 0.000 0.000 0.259 128 Q C -0.814 174.737 176.000 -0.749 0.000 0.941 128 Q CA -0.592 54.907 55.803 -0.506 0.000 0.912 128 Q CB 0.517 29.096 28.738 -0.265 0.000 1.244 128 Q HN 0.534 nan 8.270 nan 0.000 0.441 129 F N 0.642 120.181 119.950 -0.685 0.000 2.525 129 F HA 0.750 5.277 4.527 0.000 0.000 0.346 129 F C 0.651 176.131 175.800 -0.534 0.000 1.072 129 F CA -0.870 56.655 58.000 -0.792 0.000 1.033 129 F CB 2.135 40.187 39.000 -1.580 0.000 1.324 129 F HN 0.596 nan 8.300 nan 0.000 0.491 130 D N 0.668 121.017 120.400 -0.085 0.000 2.914 130 D HA 0.110 4.751 4.640 0.000 0.000 0.236 130 D C -1.243 175.154 176.300 0.162 0.000 1.405 130 D CA -0.062 53.987 54.000 0.083 0.000 0.900 130 D CB 0.161 40.979 40.800 0.029 0.000 1.518 130 D HN 0.703 nan 8.370 nan 0.000 0.548 131 E N -0.077 120.312 120.200 0.315 0.000 2.299 131 E HA 0.492 4.842 4.350 0.000 0.000 0.260 131 E C -0.348 176.396 176.600 0.239 0.000 0.944 131 E CA -1.056 55.506 56.400 0.269 0.000 0.815 131 E CB 2.083 31.977 29.700 0.324 0.000 1.252 131 E HN 0.143 nan 8.360 nan 0.000 0.418 132 T N 1.100 115.751 114.554 0.161 0.000 2.749 132 T HA 0.425 4.775 4.350 0.000 0.000 0.287 132 T C -0.462 174.297 174.700 0.098 0.000 0.970 132 T CA -0.729 61.441 62.100 0.116 0.000 0.980 132 T CB 0.076 68.992 68.868 0.080 0.000 0.924 132 T HN 0.230 nan 8.240 nan 0.000 0.456 133 I N 4.845 125.463 120.570 0.080 0.000 2.607 133 I HA 0.621 4.792 4.170 0.000 0.000 0.305 133 I C -0.037 176.077 176.117 -0.006 0.000 0.995 133 I CA -0.707 60.613 61.300 0.035 0.000 1.148 133 I CB 1.710 39.729 38.000 0.032 0.000 1.323 133 I HN 0.829 nan 8.210 nan 0.000 0.461 134 D N 1.461 121.838 120.400 -0.037 0.000 2.615 134 D HA 0.601 5.241 4.640 0.000 0.000 0.267 134 D C 0.013 176.278 176.300 -0.058 0.000 1.236 134 D CA -0.096 53.881 54.000 -0.038 0.000 0.839 134 D CB 1.383 42.178 40.800 -0.008 0.000 1.380 134 D HN 0.857 nan 8.370 nan 0.000 0.433 135 G N -0.422 108.357 108.800 -0.035 0.000 2.749 135 G HA2 -0.338 3.622 3.960 0.000 0.000 0.242 135 G HA3 -0.338 3.622 3.960 0.000 0.000 0.242 135 G C 0.588 175.462 174.900 -0.044 0.000 1.364 135 G CA 0.408 45.504 45.100 -0.006 0.000 0.888 135 G HN 0.853 nan 8.290 nan 0.000 0.566 136 Y N 1.021 121.238 120.300 -0.140 0.000 2.136 136 Y HA -0.359 4.191 4.550 0.000 0.000 0.271 136 Y C 2.956 178.658 175.900 -0.329 0.000 1.252 136 Y CA 3.357 61.319 58.100 -0.230 0.000 1.117 136 Y CB -0.264 38.096 38.460 -0.167 0.000 0.932 136 Y HN 0.630 nan 8.280 nan 0.000 0.512 137 K N -0.486 119.715 120.400 -0.332 0.000 2.020 137 K HA -0.242 4.078 4.320 0.000 0.000 0.212 137 K C 2.381 178.495 176.600 -0.811 0.000 1.050 137 K CA 1.449 57.319 56.287 -0.695 0.000 0.929 137 K CB -0.747 31.362 32.500 -0.651 0.000 0.714 137 K HN 0.443 nan 8.250 nan 0.000 0.443 138 A N 1.929 124.463 122.820 -0.478 0.000 1.948 138 A HA -0.204 4.116 4.320 0.000 0.000 0.220 138 A C 2.129 179.551 177.584 -0.270 0.000 1.177 138 A CA 1.506 53.374 52.037 -0.281 0.000 0.636 138 A CB -0.567 18.342 19.000 -0.152 0.000 0.815 138 A HN 0.154 nan 8.150 nan 0.000 0.449 139 I N -0.341 120.008 120.570 -0.368 0.000 2.113 139 I HA -0.187 3.983 4.170 0.000 0.000 0.238 139 I C 2.565 178.435 176.117 -0.413 0.000 1.070 139 I CA 1.280 62.341 61.300 -0.399 0.000 1.332 139 I CB -1.618 36.035 38.000 -0.579 0.000 1.044 139 I HN 0.166 nan 8.210 nan 0.000 0.402 140 V N 0.866 120.418 119.914 -0.604 0.000 2.219 140 V HA -0.356 3.764 4.120 0.000 0.000 0.248 140 V C 2.425 178.457 176.094 -0.103 0.000 1.053 140 V CA 2.042 64.080 62.300 -0.437 0.000 1.009 140 V CB -1.085 30.421 31.823 -0.528 0.000 0.636 140 V HN 0.308 nan 8.190 nan 0.000 0.445 141 Y N 0.137 120.276 120.300 -0.268 0.000 2.062 141 Y HA -0.414 4.136 4.550 0.000 0.000 0.276 141 Y C 2.936 178.722 175.900 -0.190 0.000 1.189 141 Y CA 1.897 59.856 58.100 -0.234 0.000 1.130 141 Y CB -0.397 37.902 38.460 -0.268 0.000 0.959 141 Y HN 0.356 nan 8.280 nan 0.000 0.499 142 Q N -0.969 118.829 119.800 -0.003 0.000 2.096 142 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 142 Q C 1.975 177.914 176.000 -0.102 0.000 0.982 142 Q CA 1.852 57.617 55.803 -0.065 0.000 0.850 142 Q CB -0.396 28.293 28.738 -0.082 0.000 0.901 142 Q HN 0.610 nan 8.270 nan 0.000 0.422 143 H N 0.841 119.793 119.070 -0.196 0.000 2.290 143 H HA -0.136 4.420 4.556 0.000 0.000 0.298 143 H C 1.932 177.050 175.328 -0.351 0.000 1.087 143 H CA 1.832 57.729 56.048 -0.252 0.000 1.291 143 H CB 0.260 29.886 29.762 -0.227 0.000 1.369 143 H HN 0.117 nan 8.280 nan 0.000 0.492 144 E N 0.008 120.130 120.200 -0.130 0.000 2.031 144 E HA -0.196 4.154 4.350 0.000 0.000 0.193 144 E C 2.650 179.141 176.600 -0.183 0.000 0.994 144 E CA 1.082 57.408 56.400 -0.123 0.000 0.800 144 E CB -1.230 28.473 29.700 0.005 0.000 0.752 144 E HN 0.529 nan 8.360 nan 0.000 0.447 145 C N 1.763 120.971 119.300 -0.153 0.000 2.403 145 C HA -0.173 4.288 4.460 0.000 0.000 0.282 145 C C 2.150 177.051 174.990 -0.149 0.000 1.297 145 C CA 0.990 59.931 59.018 -0.127 0.000 1.785 145 C CB -0.912 26.762 27.740 -0.110 0.000 1.963 145 C HN 0.291 nan 8.230 nan 0.000 0.507 146 D N -0.418 119.830 120.400 -0.253 0.000 2.117 146 D HA -0.116 4.524 4.640 0.000 0.000 0.197 146 D C 1.997 178.174 176.300 -0.204 0.000 0.987 146 D CA 1.251 55.095 54.000 -0.260 0.000 0.829 146 D CB -0.577 40.002 40.800 -0.369 0.000 0.961 146 D HN 0.615 nan 8.370 nan 0.000 0.460 147 H N 0.026 119.005 119.070 -0.152 0.000 2.489 147 H HA -0.034 4.522 4.556 0.000 0.000 0.295 147 H C 2.190 177.471 175.328 -0.078 0.000 1.082 147 H CA 0.544 56.520 56.048 -0.119 0.000 1.295 147 H CB -0.230 29.460 29.762 -0.119 0.000 1.380 147 H HN 0.253 nan 8.280 nan 0.000 0.548 148 L N 0.025 121.265 121.223 0.028 0.000 2.240 148 L HA -0.083 4.257 4.340 0.000 0.000 0.211 148 L C 1.647 178.514 176.870 -0.004 0.000 1.106 148 L CA 0.757 55.603 54.840 0.010 0.000 0.793 148 L CB -0.158 41.897 42.059 -0.006 0.000 0.927 148 L HN 0.125 nan 8.230 nan 0.000 0.446 149 Q N 0.439 120.225 119.800 -0.023 0.000 2.280 149 Q HA 0.160 4.500 4.340 0.000 0.000 0.202 149 Q C 1.010 176.997 176.000 -0.022 0.000 0.903 149 Q CA 0.567 56.354 55.803 -0.026 0.000 0.948 149 Q CB 0.693 29.407 28.738 -0.039 0.000 1.058 149 Q HN 0.518 nan 8.270 nan 0.000 0.493 150 G N 1.662 110.457 108.800 -0.009 0.000 2.256 150 G HA2 -0.245 3.715 3.960 0.000 0.000 0.272 150 G HA3 -0.245 3.715 3.960 0.000 0.000 0.272 150 G C -0.066 174.824 174.900 -0.017 0.000 1.076 150 G CA 0.046 45.143 45.100 -0.004 0.000 0.882 150 G HN 0.328 nan 8.290 nan 0.000 0.497 151 I N -0.117 120.436 120.570 -0.029 0.000 2.498 151 I HA 0.500 4.670 4.170 0.000 0.000 0.290 151 I C 0.370 176.440 176.117 -0.079 0.000 1.032 151 I CA -1.027 60.236 61.300 -0.063 0.000 1.073 151 I CB 1.849 39.794 38.000 -0.091 0.000 1.251 151 I HN -0.057 nan 8.210 nan 0.000 0.426 152 L N 5.019 126.198 121.223 -0.073 0.000 2.331 152 L HA 0.308 4.648 4.340 0.000 0.000 0.275 152 L C 0.929 177.730 176.870 -0.114 0.000 1.022 152 L CA -0.811 53.989 54.840 -0.067 0.000 0.812 152 L CB 1.279 43.289 42.059 -0.082 0.000 1.257 152 L HN 0.669 nan 8.230 nan 0.000 0.435 153 Y N 1.630 121.886 120.300 -0.074 0.000 2.228 153 Y HA -0.225 4.326 4.550 0.000 0.000 0.285 153 Y C 1.691 177.526 175.900 -0.109 0.000 1.178 153 Y CA 1.373 59.439 58.100 -0.057 0.000 1.202 153 Y CB -1.023 37.474 38.460 0.061 0.000 0.974 153 Y HN 0.285 nan 8.280 nan 0.000 0.527 154 V N 1.564 120.978 119.914 -0.834 0.000 2.660 154 V HA -0.300 3.821 4.120 0.000 0.000 0.257 154 V C 1.656 177.519 176.094 -0.385 0.000 1.088 154 V CA 2.192 64.044 62.300 -0.746 0.000 1.106 154 V CB -0.719 30.673 31.823 -0.719 0.000 0.686 154 V HN 0.481 nan 8.190 nan 0.000 0.481 155 D N -0.037 120.211 120.400 -0.254 0.000 2.312 155 D HA -0.051 4.589 4.640 0.000 0.000 0.211 155 D C 2.082 178.302 176.300 -0.133 0.000 0.964 155 D CA 0.795 54.695 54.000 -0.167 0.000 0.877 155 D CB -0.104 40.621 40.800 -0.125 0.000 0.924 155 D HN 0.439 nan 8.370 nan 0.000 0.515 156 R N -0.122 120.307 120.500 -0.119 0.000 2.472 156 R HA 0.257 4.597 4.340 0.000 0.000 0.279 156 R C 0.295 176.540 176.300 -0.092 0.000 0.953 156 R CA -0.291 55.756 56.100 -0.088 0.000 1.088 156 R CB 0.657 30.918 30.300 -0.064 0.000 1.197 156 R HN 0.061 nan 8.270 nan 0.000 0.536 157 L N 2.123 123.270 121.223 -0.127 0.000 2.601 157 L HA -0.106 4.234 4.340 0.000 0.000 0.277 157 L C 1.785 178.606 176.870 -0.081 0.000 1.219 157 L CA 0.473 55.239 54.840 -0.123 0.000 0.915 157 L CB 0.322 42.247 42.059 -0.223 0.000 1.160 157 L HN 0.162 nan 8.230 nan 0.000 0.494 158 K N 1.823 122.193 120.400 -0.050 0.000 2.002 158 K HA -0.129 4.191 4.320 0.000 0.000 0.209 158 K C 0.349 176.953 176.600 0.008 0.000 1.048 158 K CA 1.348 57.631 56.287 -0.007 0.000 0.930 158 K CB 0.265 32.805 32.500 0.068 0.000 0.714 158 K HN 0.631 nan 8.250 nan 0.000 0.438 159 D N -1.053 119.361 120.400 0.024 0.000 2.855 159 D HA 0.041 4.681 4.640 0.000 0.000 0.241 159 D C 0.258 176.586 176.300 0.047 0.000 1.277 159 D CA -0.239 53.779 54.000 0.029 0.000 0.918 159 D CB 1.983 42.807 40.800 0.039 0.000 1.462 159 D HN 0.214 nan 8.370 nan 0.000 0.559 160 T N 1.000 115.580 114.554 0.044 0.000 2.946 160 T HA -0.150 4.200 4.350 0.000 0.000 0.271 160 T C 1.385 176.196 174.700 0.185 0.000 1.104 160 T CA 0.997 63.154 62.100 0.096 0.000 1.114 160 T CB -0.027 68.887 68.868 0.077 0.000 0.867 160 T HN 0.370 nan 8.240 nan 0.000 0.513 161 K N 0.928 121.410 120.400 0.136 0.000 2.057 161 K HA 0.117 4.437 4.320 0.000 0.000 0.206 161 K C 0.920 177.644 176.600 0.207 0.000 1.050 161 K CA 0.748 57.122 56.287 0.145 0.000 0.935 161 K CB -0.329 32.230 32.500 0.098 0.000 0.715 161 K HN 0.398 nan 8.250 nan 0.000 0.439 162 L N 2.061 123.403 121.223 0.199 0.000 2.391 162 L HA 0.195 4.535 4.340 0.000 0.000 0.249 162 L C -0.739 176.360 176.870 0.383 0.000 1.308 162 L CA -0.449 54.548 54.840 0.263 0.000 1.209 162 L CB -0.472 41.596 42.059 0.015 0.000 1.401 162 L HN 0.027 nan 8.230 nan 0.000 0.416 163 F N 0.636 120.745 119.950 0.265 0.000 2.651 163 F HA 0.690 5.217 4.527 0.000 0.000 0.327 163 F C -0.292 175.618 175.800 0.183 0.000 1.133 163 F CA -0.604 57.542 58.000 0.243 0.000 1.076 163 F CB 1.087 40.163 39.000 0.125 0.000 1.315 163 F HN 0.132 nan 8.300 nan 0.000 0.499 164 G N 3.066 111.719 108.800 -0.245 0.000 2.489 164 G HA2 0.463 4.423 3.960 0.000 0.000 0.305 164 G HA3 0.463 4.423 3.960 0.000 0.000 0.305 164 G C -2.096 172.592 174.900 -0.354 0.000 1.311 164 G CA -0.828 44.060 45.100 -0.353 0.000 0.813 164 G HN 0.442 nan 8.290 nan 0.000 0.480 165 F N 1.084 120.957 119.950 -0.128 0.000 2.399 165 F HA 0.304 4.831 4.527 0.000 0.000 0.342 165 F C 1.809 177.582 175.800 -0.046 0.000 1.106 165 F CA -0.270 57.685 58.000 -0.074 0.000 1.196 165 F CB 1.170 40.132 39.000 -0.063 0.000 1.163 165 F HN 0.534 nan 8.300 nan 0.000 0.547 166 N N 1.593 120.381 118.700 0.147 0.000 2.036 166 N HA -0.267 4.473 4.740 0.000 0.000 0.195 166 N C 2.146 177.686 175.510 0.051 0.000 1.037 166 N CA 1.336 54.425 53.050 0.066 0.000 0.855 166 N CB -0.257 38.268 38.487 0.063 0.000 1.033 166 N HN 0.809 nan 8.380 nan 0.000 0.423 167 E N 0.913 121.159 120.200 0.076 0.000 2.136 167 E HA -0.284 4.066 4.350 0.000 0.000 0.208 167 E C 1.979 178.584 176.600 0.008 0.000 1.035 167 E CA 2.239 58.656 56.400 0.028 0.000 0.838 167 E CB -1.610 28.094 29.700 0.007 0.000 0.748 167 E HN 0.704 nan 8.360 nan 0.000 0.459 168 T N -2.906 111.668 114.554 0.033 0.000 3.040 168 T HA 0.373 4.723 4.350 0.000 0.000 0.250 168 T C 1.953 176.647 174.700 -0.011 0.000 1.058 168 T CA 0.460 62.565 62.100 0.010 0.000 0.988 168 T CB 0.136 69.017 68.868 0.023 0.000 0.993 168 T HN 0.308 nan 8.240 nan 0.000 0.519 169 L N 0.922 122.129 121.223 -0.027 0.000 2.313 169 L HA 0.154 4.494 4.340 0.000 0.000 0.214 169 L C 0.675 177.459 176.870 -0.143 0.000 1.119 169 L CA 0.729 55.505 54.840 -0.107 0.000 0.809 169 L CB -0.098 41.857 42.059 -0.172 0.000 0.933 169 L HN 0.239 nan 8.230 nan 0.000 0.449 170 D N 0.538 120.878 120.400 -0.099 0.000 2.845 170 D HA 0.173 4.813 4.640 0.000 0.000 0.235 170 D C 0.136 176.393 176.300 -0.072 0.000 1.158 170 D CA 0.324 54.266 54.000 -0.096 0.000 0.990 170 D CB 0.609 41.366 40.800 -0.072 0.000 1.094 170 D HN 0.038 nan 8.370 nan 0.000 0.486 171 S N 0.000 115.655 115.700 -0.075 0.000 2.498 171 S HA 0.000 4.470 4.470 0.000 0.000 0.327 171 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 171 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517