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 1zno_1_B DATA FIRST_RESID 11 DATA SEQUENCE RKIIIASQNP AKVNAVRSAF STVFPDQEWE FIGVSVPSEV ADQPXSDEET DATA SEQUENCE KQGALNRVRN AKQRHPGAEY YVGLEAGIEE NKTFAWXIVE SDQQRGESRS DATA SEQUENCE ACLXLPPLVL ERLRQAKXXG DVXDEXXXXX XIKQKGGAIG LLTRHHLTRS DATA SEQUENCE TVYHQALILA LIPFINPEHY PS 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.303 176.300 0.004 0.000 0.893 11 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 11 R CB 0.000 30.325 30.300 0.041 0.000 0.687 12 K N 1.341 121.704 120.400 -0.061 0.000 2.350 12 K HA 0.735 5.055 4.320 0.000 0.000 0.241 12 K C -0.493 175.919 176.600 -0.314 0.000 0.994 12 K CA -0.854 55.338 56.287 -0.158 0.000 0.839 12 K CB 1.988 34.409 32.500 -0.132 0.000 1.244 12 K HN 0.427 nan 8.250 nan 0.000 0.443 13 I N 2.068 122.340 120.570 -0.497 0.000 2.436 13 I HA 0.295 4.465 4.170 0.000 0.000 0.289 13 I C -0.608 175.236 176.117 -0.456 0.000 1.010 13 I CA -1.251 59.675 61.300 -0.623 0.000 1.098 13 I CB 1.746 39.126 38.000 -1.034 0.000 1.266 13 I HN 0.466 nan 8.210 nan 0.000 0.434 14 I N 6.593 126.873 120.570 -0.482 0.000 2.331 14 I HA 0.333 4.503 4.170 0.000 0.000 0.292 14 I C -0.075 175.947 176.117 -0.157 0.000 0.998 14 I CA -0.528 60.592 61.300 -0.300 0.000 1.267 14 I CB 1.378 39.211 38.000 -0.279 0.000 1.386 14 I HN 0.282 nan 8.210 nan 0.000 0.476 15 I N 5.449 125.967 120.570 -0.086 0.000 2.339 15 I HA 0.242 4.412 4.170 0.000 0.000 0.290 15 I C 1.030 177.144 176.117 -0.005 0.000 0.994 15 I CA -0.749 60.538 61.300 -0.020 0.000 1.191 15 I CB 1.224 39.227 38.000 0.006 0.000 1.343 15 I HN 0.577 nan 8.210 nan 0.000 0.458 16 A N 4.641 127.480 122.820 0.031 0.000 2.711 16 A HA 0.339 4.659 4.320 0.000 0.000 0.242 16 A C 0.654 178.254 177.584 0.027 0.000 1.607 16 A CA 0.409 52.467 52.037 0.034 0.000 1.370 16 A CB -0.446 18.588 19.000 0.056 0.000 0.934 16 A HN 0.680 nan 8.150 nan 0.000 0.628 17 S N -1.368 114.341 115.700 0.014 0.000 2.586 17 S HA 0.334 4.804 4.470 0.000 0.000 0.277 17 S C -0.238 174.369 174.600 0.012 0.000 1.131 17 S CA -0.464 57.748 58.200 0.020 0.000 0.848 17 S CB 1.006 64.227 63.200 0.035 0.000 1.091 17 S HN 0.447 nan 8.310 nan 0.000 0.453 18 Q N 1.140 120.949 119.800 0.015 0.000 2.247 18 Q HA 0.242 4.582 4.340 0.000 0.000 0.211 18 Q C 0.034 176.044 176.000 0.017 0.000 0.861 18 Q CA -0.230 55.580 55.803 0.012 0.000 0.949 18 Q CB 0.316 29.061 28.738 0.012 0.000 1.115 18 Q HN 0.585 nan 8.270 nan 0.000 0.507 19 N N 2.158 120.872 118.700 0.024 0.000 2.452 19 N HA -0.016 4.724 4.740 0.000 0.000 0.266 19 N C -1.673 173.851 175.510 0.022 0.000 1.209 19 N CA -1.128 51.938 53.050 0.026 0.000 0.929 19 N CB 1.160 39.670 38.487 0.039 0.000 1.063 19 N HN 0.032 nan 8.380 nan 0.000 0.472 20 P HA -0.147 nan 4.420 nan 0.000 0.218 20 P C 0.816 178.119 177.300 0.005 0.000 1.148 20 P CA 1.146 64.250 63.100 0.006 0.000 0.822 20 P CB 0.172 31.873 31.700 0.001 0.000 0.784 21 A N 0.683 123.511 122.820 0.012 0.000 1.902 21 A HA -0.168 4.152 4.320 0.000 0.000 0.217 21 A C 2.305 179.916 177.584 0.046 0.000 1.181 21 A CA 1.714 53.760 52.037 0.014 0.000 0.623 21 A CB -0.984 18.019 19.000 0.005 0.000 0.818 21 A HN 0.154 nan 8.150 nan 0.000 0.443 22 K N -0.522 119.920 120.400 0.070 0.000 2.062 22 K HA -0.009 4.311 4.320 0.000 0.000 0.205 22 K C 1.845 178.482 176.600 0.062 0.000 1.051 22 K CA 1.228 57.577 56.287 0.103 0.000 0.941 22 K CB -0.269 32.290 32.500 0.100 0.000 0.719 22 K HN 0.292 nan 8.250 nan 0.000 0.440 23 V N 2.063 121.995 119.914 0.029 0.000 2.407 23 V HA -0.265 3.855 4.120 0.000 0.000 0.248 23 V C 1.632 177.691 176.094 -0.058 0.000 1.055 23 V CA 1.813 64.114 62.300 0.001 0.000 1.049 23 V CB -0.683 31.140 31.823 0.001 0.000 0.662 23 V HN 0.372 nan 8.190 nan 0.000 0.455 24 N N 0.297 118.969 118.700 -0.047 0.000 2.142 24 N HA -0.128 4.613 4.740 0.000 0.000 0.186 24 N C 1.982 177.460 175.510 -0.053 0.000 1.023 24 N CA 1.141 54.143 53.050 -0.080 0.000 0.852 24 N CB -0.288 38.170 38.487 -0.048 0.000 0.998 24 N HN 0.480 nan 8.380 nan 0.000 0.424 25 A N 0.855 123.688 122.820 0.021 0.000 1.908 25 A HA -0.108 4.212 4.320 0.000 0.000 0.218 25 A C 2.377 180.022 177.584 0.102 0.000 1.181 25 A CA 1.204 53.297 52.037 0.093 0.000 0.627 25 A CB -0.748 18.352 19.000 0.167 0.000 0.818 25 A HN 0.106 nan 8.150 nan 0.000 0.445 26 V N -0.218 119.737 119.914 0.068 0.000 2.358 26 V HA -0.251 3.869 4.120 0.000 0.000 0.246 26 V C 2.624 178.754 176.094 0.060 0.000 1.047 26 V CA 2.179 64.555 62.300 0.128 0.000 1.035 26 V CB -0.800 31.089 31.823 0.111 0.000 0.658 26 V HN 0.522 nan 8.190 nan 0.000 0.452 27 R N -0.044 120.274 120.500 -0.304 0.000 2.073 27 R HA -0.165 4.176 4.340 0.000 0.000 0.234 27 R C 2.707 178.899 176.300 -0.181 0.000 1.134 27 R CA 1.758 57.416 56.100 -0.738 0.000 0.952 27 R CB -0.631 29.198 30.300 -0.786 0.000 0.850 27 R HN 0.503 nan 8.270 nan 0.000 0.433 28 S N 0.285 115.960 115.700 -0.042 0.000 2.368 28 S HA -0.132 4.338 4.470 0.000 0.000 0.225 28 S C 2.041 176.775 174.600 0.224 0.000 1.030 28 S CA 1.239 59.490 58.200 0.085 0.000 0.999 28 S CB -0.103 63.137 63.200 0.066 0.000 0.844 28 S HN 0.428 nan 8.310 nan 0.000 0.459 29 A N 0.155 123.100 122.820 0.209 0.000 1.898 29 A HA 0.113 4.433 4.320 0.000 0.000 0.216 29 A C 1.882 179.475 177.584 0.015 0.000 1.181 29 A CA 1.269 53.329 52.037 0.039 0.000 0.620 29 A CB -0.958 18.012 19.000 -0.050 0.000 0.819 29 A HN 0.599 nan 8.150 nan 0.000 0.442 30 F N 1.049 121.029 119.950 0.049 0.000 2.206 30 F HA -0.125 4.402 4.527 0.000 0.000 0.298 30 F C 2.948 178.933 175.800 0.308 0.000 1.090 30 F CA 1.602 59.708 58.000 0.177 0.000 1.323 30 F CB -0.168 38.955 39.000 0.204 0.000 1.028 30 F HN 0.354 nan 8.300 nan 0.000 0.492 31 S N -1.602 114.347 115.700 0.414 0.000 2.406 31 S HA -0.143 4.327 4.470 0.000 0.000 0.228 31 S C 1.962 176.682 174.600 0.201 0.000 1.020 31 S CA 1.567 59.968 58.200 0.334 0.000 0.965 31 S CB -0.960 62.374 63.200 0.222 0.000 0.798 31 S HN 0.294 nan 8.310 nan 0.000 0.488 32 T N 2.249 116.883 114.554 0.133 0.000 2.737 32 T HA 0.025 4.375 4.350 0.000 0.000 0.265 32 T C 1.892 176.565 174.700 -0.045 0.000 1.038 32 T CA 1.549 63.688 62.100 0.064 0.000 1.144 32 T CB -0.456 68.471 68.868 0.098 0.000 0.866 32 T HN 0.310 nan 8.240 nan 0.000 0.434 33 V N -0.067 119.729 119.914 -0.197 0.000 2.488 33 V HA 0.107 4.228 4.120 0.000 0.000 0.246 33 V C 0.665 176.430 176.094 -0.549 0.000 1.046 33 V CA 1.145 63.145 62.300 -0.501 0.000 1.053 33 V CB -0.465 30.810 31.823 -0.913 0.000 0.679 33 V HN 0.432 nan 8.190 nan 0.000 0.458 34 F N 1.202 121.245 119.950 0.155 0.000 2.471 34 F HA 0.374 4.901 4.527 0.000 0.000 0.318 34 F C -1.501 174.449 175.800 0.249 0.000 1.308 34 F CA -1.591 56.560 58.000 0.252 0.000 1.162 34 F CB 0.955 40.251 39.000 0.494 0.000 1.383 34 F HN 0.076 nan 8.300 nan 0.000 0.552 35 P HA -0.114 nan 4.420 nan 0.000 0.233 35 P C 0.611 178.005 177.300 0.157 0.000 1.167 35 P CA 1.124 64.342 63.100 0.197 0.000 0.770 35 P CB 0.368 32.142 31.700 0.123 0.000 0.837 36 D N -1.042 119.456 120.400 0.163 0.000 2.342 36 D HA 0.070 4.710 4.640 0.000 0.000 0.221 36 D C 0.411 176.723 176.300 0.019 0.000 1.101 36 D CA 0.153 54.206 54.000 0.088 0.000 0.837 36 D CB 0.252 41.105 40.800 0.089 0.000 0.938 36 D HN 0.177 nan 8.370 nan 0.000 0.508 37 Q N -0.290 119.513 119.800 0.006 0.000 2.528 37 Q HA 0.551 4.891 4.340 0.000 0.000 0.289 37 Q C -0.851 174.925 176.000 -0.373 0.000 1.091 37 Q CA -0.921 54.712 55.803 -0.282 0.000 0.797 37 Q CB 2.480 30.896 28.738 -0.536 0.000 1.466 37 Q HN 0.006 nan 8.270 nan 0.000 0.436 38 E N 0.499 120.290 120.200 -0.682 0.000 2.292 38 E HA 0.482 4.832 4.350 0.000 0.000 0.272 38 E C -1.673 174.526 176.600 -0.668 0.000 0.881 38 E CA -0.503 55.615 56.400 -0.469 0.000 0.754 38 E CB 1.616 31.213 29.700 -0.172 0.000 1.201 38 E HN 0.337 nan 8.360 nan 0.000 0.425 39 W N 0.580 121.848 121.300 -0.054 0.000 3.047 39 W HA 0.418 5.078 4.660 0.000 0.000 0.341 39 W C -0.563 175.795 176.519 -0.267 0.000 1.225 39 W CA -0.919 56.263 57.345 -0.271 0.000 1.150 39 W CB 0.550 29.657 29.460 -0.588 0.000 1.470 39 W HN 0.309 nan 8.180 nan 0.000 0.578 40 E N 1.302 121.469 120.200 -0.055 0.000 2.055 40 E HA 0.358 4.709 4.350 0.000 0.000 0.274 40 E C -1.472 175.038 176.600 -0.149 0.000 0.949 40 E CA -0.622 55.770 56.400 -0.013 0.000 0.775 40 E CB 0.396 30.093 29.700 -0.005 0.000 1.097 40 E HN 0.297 nan 8.360 nan 0.000 0.404 41 F N 5.143 125.078 119.950 -0.025 0.000 2.444 41 F HA 0.318 4.845 4.527 0.000 0.000 0.360 41 F C 0.370 176.122 175.800 -0.081 0.000 1.106 41 F CA -0.313 57.627 58.000 -0.100 0.000 1.170 41 F CB 0.457 39.395 39.000 -0.105 0.000 1.113 41 F HN 0.313 nan 8.300 nan 0.000 0.521 42 I N 2.861 123.438 120.570 0.011 0.000 2.389 42 I HA 0.390 4.560 4.170 0.000 0.000 0.288 42 I C 0.454 176.542 176.117 -0.048 0.000 0.999 42 I CA -0.711 60.577 61.300 -0.020 0.000 1.129 42 I CB 1.734 39.697 38.000 -0.061 0.000 1.288 42 I HN 0.684 nan 8.210 nan 0.000 0.444 43 G N 6.238 115.024 108.800 -0.024 0.000 2.350 43 G HA2 0.527 4.487 3.960 0.000 0.000 0.306 43 G HA3 0.527 4.487 3.960 0.000 0.000 0.306 43 G C -0.420 174.440 174.900 -0.066 0.000 1.094 43 G CA -0.183 44.897 45.100 -0.032 0.000 0.953 43 G HN 0.337 nan 8.290 nan 0.000 0.420 44 V N 1.458 121.308 119.914 -0.108 0.000 2.850 44 V HA 0.653 4.773 4.120 0.000 0.000 0.315 44 V C 0.408 176.474 176.094 -0.046 0.000 1.064 44 V CA -0.811 61.405 62.300 -0.141 0.000 0.979 44 V CB 2.041 33.649 31.823 -0.358 0.000 1.039 44 V HN 0.667 nan 8.190 nan 0.000 0.452 45 S N 2.124 117.820 115.700 -0.007 0.000 2.474 45 S HA 0.734 5.204 4.470 0.000 0.000 0.321 45 S C -0.853 173.770 174.600 0.038 0.000 1.080 45 S CA -0.476 57.736 58.200 0.020 0.000 1.106 45 S CB 0.676 63.891 63.200 0.026 0.000 0.984 45 S HN 0.979 nan 8.310 nan 0.000 0.464 46 V N 3.171 123.106 119.914 0.035 0.000 2.971 46 V HA 0.799 4.919 4.120 0.000 0.000 0.309 46 V C -2.713 173.401 176.094 0.032 0.000 1.130 46 V CA -2.364 59.961 62.300 0.042 0.000 0.964 46 V CB 1.513 33.366 31.823 0.050 0.000 1.029 46 V HN 0.698 nan 8.190 nan 0.000 0.427 47 P HA 0.202 nan 4.420 nan 0.000 0.272 47 P C 0.646 177.958 177.300 0.019 0.000 1.223 47 P CA 0.355 63.468 63.100 0.022 0.000 0.784 47 P CB 1.520 33.231 31.700 0.018 0.000 0.923 48 S N 0.152 115.862 115.700 0.018 0.000 2.486 48 S HA 0.015 4.485 4.470 0.000 0.000 0.220 48 S C 0.718 175.323 174.600 0.009 0.000 1.011 48 S CA 0.137 58.346 58.200 0.016 0.000 0.921 48 S CB -0.673 62.539 63.200 0.020 0.000 0.785 48 S HN 0.602 nan 8.310 nan 0.000 0.517 49 E N -0.239 119.967 120.200 0.009 0.000 3.070 49 E HA -0.153 4.197 4.350 0.000 0.000 0.285 49 E C -0.106 176.497 176.600 0.005 0.000 0.972 49 E CA 0.556 56.959 56.400 0.005 0.000 0.915 49 E CB -2.229 27.471 29.700 0.001 0.000 1.466 49 E HN 0.745 nan 8.360 nan 0.000 0.432 50 V N -5.069 114.850 119.914 0.009 0.000 3.156 50 V HA 0.889 5.010 4.120 0.000 0.000 0.310 50 V C 0.138 176.241 176.094 0.014 0.000 1.234 50 V CA -0.772 61.534 62.300 0.011 0.000 1.065 50 V CB 1.795 33.626 31.823 0.014 0.000 1.088 50 V HN 0.169 nan 8.190 nan 0.000 0.451 51 A N 0.365 123.195 122.820 0.016 0.000 2.531 51 A HA 0.240 4.560 4.320 0.000 0.000 0.236 51 A C 0.842 178.436 177.584 0.016 0.000 1.062 51 A CA 0.539 52.585 52.037 0.015 0.000 0.760 51 A CB -0.411 18.598 19.000 0.016 0.000 0.995 51 A HN 0.956 nan 8.150 nan 0.000 0.501 52 D N -0.098 120.310 120.400 0.013 0.000 2.311 52 D HA -0.065 4.575 4.640 0.000 0.000 0.212 52 D C 0.623 176.930 176.300 0.012 0.000 0.972 52 D CA 1.599 55.607 54.000 0.013 0.000 0.887 52 D CB 0.197 41.003 40.800 0.011 0.000 0.915 52 D HN 0.581 nan 8.370 nan 0.000 0.497 53 Q N 0.370 120.175 119.800 0.009 0.000 2.771 53 Q HA 0.293 4.634 4.340 0.000 0.000 0.247 53 Q C -2.674 173.329 176.000 0.005 0.000 0.986 53 Q CA -1.881 53.923 55.803 0.002 0.000 0.713 53 Q CB 1.506 30.242 28.738 -0.004 0.000 1.241 53 Q HN -0.165 nan 8.270 nan 0.000 0.488 57 D N 0.754 121.372 120.400 0.363 0.000 2.097 57 D HA -0.139 4.502 4.640 0.000 0.000 0.195 57 D C 1.316 177.775 176.300 0.265 0.000 0.989 57 D CA 2.110 56.335 54.000 0.375 0.000 0.827 57 D CB -0.066 40.790 40.800 0.093 0.000 0.966 57 D HN 0.683 nan 8.370 nan 0.000 0.456 58 E N 0.632 120.906 120.200 0.123 0.000 2.085 58 E HA -0.182 4.168 4.350 0.000 0.000 0.194 58 E C 1.989 178.584 176.600 -0.008 0.000 0.994 58 E CA 1.178 57.585 56.400 0.011 0.000 0.801 58 E CB -0.207 29.497 29.700 0.007 0.000 0.743 58 E HN 0.480 nan 8.360 nan 0.000 0.453 59 E N -0.214 120.019 120.200 0.056 0.000 2.107 59 E HA -0.141 4.210 4.350 0.000 0.000 0.191 59 E C 1.579 178.214 176.600 0.058 0.000 0.982 59 E CA 1.420 57.845 56.400 0.042 0.000 0.809 59 E CB 0.094 29.829 29.700 0.057 0.000 0.756 59 E HN 0.172 nan 8.360 nan 0.000 0.459 60 T N 0.963 115.610 114.554 0.156 0.000 2.708 60 T HA -0.168 4.182 4.350 0.000 0.000 0.266 60 T C 1.788 176.554 174.700 0.110 0.000 1.037 60 T CA 1.511 63.748 62.100 0.229 0.000 1.146 60 T CB -0.179 69.007 68.868 0.531 0.000 0.865 60 T HN 0.146 nan 8.240 nan 0.000 0.435 61 K N 0.518 120.822 120.400 -0.161 0.000 2.057 61 K HA -0.180 4.141 4.320 0.000 0.000 0.207 61 K C 2.497 178.900 176.600 -0.327 0.000 1.049 61 K CA 1.372 57.248 56.287 -0.685 0.000 0.931 61 K CB -0.114 31.507 32.500 -1.466 0.000 0.714 61 K HN 0.086 nan 8.250 nan 0.000 0.440 62 Q N 0.160 119.833 119.800 -0.211 0.000 2.170 62 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 62 Q C 1.777 177.736 176.000 -0.069 0.000 0.976 62 Q CA 2.026 57.752 55.803 -0.129 0.000 0.858 62 Q CB -0.627 28.060 28.738 -0.085 0.000 0.907 62 Q HN 0.474 nan 8.270 nan 0.000 0.433 63 G N -0.407 108.373 108.800 -0.034 0.000 2.408 63 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 63 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 63 G C 1.443 176.347 174.900 0.006 0.000 1.150 63 G CA 0.821 45.920 45.100 -0.001 0.000 0.776 63 G HN 0.502 nan 8.290 nan 0.000 0.542 64 A N 0.638 123.464 122.820 0.010 0.000 1.898 64 A HA 0.118 4.438 4.320 0.000 0.000 0.216 64 A C 2.424 180.014 177.584 0.010 0.000 1.181 64 A CA 1.166 53.223 52.037 0.033 0.000 0.620 64 A CB -0.426 18.620 19.000 0.076 0.000 0.819 64 A HN 0.340 nan 8.150 nan 0.000 0.442 65 L N -0.146 121.056 121.223 -0.034 0.000 2.046 65 L HA -0.225 4.116 4.340 0.000 0.000 0.208 65 L C 2.291 179.147 176.870 -0.023 0.000 1.077 65 L CA 1.328 56.146 54.840 -0.037 0.000 0.747 65 L CB -0.652 41.358 42.059 -0.081 0.000 0.896 65 L HN 0.384 nan 8.230 nan 0.000 0.432 66 N N 0.055 118.742 118.700 -0.023 0.000 2.188 66 N HA -0.137 4.603 4.740 0.000 0.000 0.184 66 N C 1.894 177.402 175.510 -0.003 0.000 1.018 66 N CA 1.090 54.130 53.050 -0.015 0.000 0.858 66 N CB -0.242 38.238 38.487 -0.012 0.000 0.989 66 N HN 0.300 nan 8.380 nan 0.000 0.426 67 R N 0.385 120.891 120.500 0.009 0.000 2.081 67 R HA -0.001 4.339 4.340 0.000 0.000 0.235 67 R C 2.083 178.400 176.300 0.027 0.000 1.131 67 R CA 0.776 56.889 56.100 0.023 0.000 0.960 67 R CB -0.416 29.904 30.300 0.034 0.000 0.856 67 R HN 0.045 nan 8.270 nan 0.000 0.436 68 V N 0.961 120.892 119.914 0.028 0.000 2.343 68 V HA -0.255 3.866 4.120 0.000 0.000 0.247 68 V C 2.497 178.564 176.094 -0.045 0.000 1.051 68 V CA 1.763 64.082 62.300 0.032 0.000 1.036 68 V CB -0.542 31.314 31.823 0.054 0.000 0.654 68 V HN 0.321 nan 8.190 nan 0.000 0.451 69 R N 0.261 120.733 120.500 -0.046 0.000 2.081 69 R HA -0.159 4.182 4.340 0.000 0.000 0.235 69 R C 2.171 178.430 176.300 -0.067 0.000 1.131 69 R CA 1.791 57.846 56.100 -0.076 0.000 0.960 69 R CB -0.238 30.032 30.300 -0.050 0.000 0.856 69 R HN 0.518 nan 8.270 nan 0.000 0.436 70 N N 0.605 119.290 118.700 -0.025 0.000 2.244 70 N HA -0.128 4.612 4.740 0.000 0.000 0.183 70 N C 1.527 177.054 175.510 0.028 0.000 1.016 70 N CA 1.372 54.422 53.050 0.001 0.000 0.866 70 N CB -0.268 38.230 38.487 0.019 0.000 0.980 70 N HN 0.311 nan 8.380 nan 0.000 0.430 71 A N 1.467 124.305 122.820 0.030 0.000 1.898 71 A HA -0.107 4.213 4.320 0.000 0.000 0.216 71 A C 2.172 179.791 177.584 0.059 0.000 1.181 71 A CA 1.222 53.324 52.037 0.107 0.000 0.620 71 A CB -0.318 18.784 19.000 0.170 0.000 0.819 71 A HN 0.200 nan 8.150 nan 0.000 0.442 72 K N -0.504 119.734 120.400 -0.269 0.000 2.032 72 K HA -0.196 4.125 4.320 0.000 0.000 0.209 72 K C 2.333 178.842 176.600 -0.152 0.000 1.048 72 K CA 1.821 57.787 56.287 -0.534 0.000 0.927 72 K CB -0.225 31.898 32.500 -0.627 0.000 0.712 72 K HN 0.608 nan 8.250 nan 0.000 0.441 73 Q N -0.073 119.676 119.800 -0.085 0.000 2.170 73 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 73 Q C 2.135 178.138 176.000 0.004 0.000 0.976 73 Q CA 1.245 57.028 55.803 -0.034 0.000 0.858 73 Q CB 0.001 28.722 28.738 -0.029 0.000 0.907 73 Q HN 0.190 nan 8.270 nan 0.000 0.433 74 R N -0.602 119.938 120.500 0.068 0.000 2.127 74 R HA -0.018 4.322 4.340 0.000 0.000 0.217 74 R C -0.016 176.233 176.300 -0.085 0.000 1.074 74 R CA 0.774 56.909 56.100 0.058 0.000 0.991 74 R CB 0.462 30.892 30.300 0.217 0.000 0.895 74 R HN 0.218 nan 8.270 nan 0.000 0.450 75 H N -0.847 118.275 119.070 0.086 0.000 2.380 75 H HA 0.329 4.885 4.556 0.000 0.000 0.231 75 H C -2.513 172.931 175.328 0.193 0.000 1.415 75 H CA -2.248 53.872 56.048 0.120 0.000 1.433 75 H CB 0.920 30.759 29.762 0.128 0.000 1.544 75 H HN 0.075 nan 8.280 nan 0.000 0.503 76 P HA 0.199 nan 4.420 nan 0.000 0.272 76 P C 1.191 178.597 177.300 0.177 0.000 1.230 76 P CA 0.852 64.051 63.100 0.166 0.000 0.788 76 P CB 1.016 32.751 31.700 0.057 0.000 0.949 77 G N -0.355 108.554 108.800 0.181 0.000 2.254 77 G HA2 -0.154 3.806 3.960 0.000 0.000 0.225 77 G HA3 -0.154 3.806 3.960 0.000 0.000 0.225 77 G C 0.449 175.382 174.900 0.055 0.000 1.003 77 G CA 0.017 45.177 45.100 0.099 0.000 0.622 77 G HN 0.828 nan 8.290 nan 0.000 0.507 78 A N 0.432 123.274 122.820 0.036 0.000 2.425 78 A HA 0.630 4.950 4.320 0.000 0.000 0.242 78 A C 1.146 178.593 177.584 -0.228 0.000 1.077 78 A CA 1.273 53.162 52.037 -0.247 0.000 0.781 78 A CB 0.424 18.996 19.000 -0.714 0.000 1.020 78 A HN 0.582 nan 8.150 nan 0.000 0.494 79 E N -0.200 119.836 120.200 -0.272 0.000 2.158 79 E HA -0.037 4.313 4.350 0.000 0.000 0.191 79 E C -0.842 175.401 176.600 -0.595 0.000 0.982 79 E CA 0.864 57.054 56.400 -0.349 0.000 0.823 79 E CB 0.042 29.584 29.700 -0.263 0.000 0.766 79 E HN 0.671 nan 8.360 nan 0.000 0.468 80 Y N -1.472 118.585 120.300 -0.404 0.000 2.524 80 Y HA 0.379 4.929 4.550 0.000 0.000 0.347 80 Y C -1.331 174.235 175.900 -0.556 0.000 1.005 80 Y CA -0.942 56.926 58.100 -0.386 0.000 1.025 80 Y CB 1.533 39.701 38.460 -0.487 0.000 1.275 80 Y HN -0.133 nan 8.280 nan 0.000 0.460 81 Y N 1.171 121.496 120.300 0.042 0.000 2.361 81 Y HA 0.686 5.236 4.550 0.000 0.000 0.337 81 Y C -0.777 175.139 175.900 0.027 0.000 0.965 81 Y CA -1.223 56.880 58.100 0.004 0.000 1.091 81 Y CB 1.855 40.324 38.460 0.015 0.000 1.182 81 Y HN 0.252 nan 8.280 nan 0.000 0.450 82 V N 2.602 122.581 119.914 0.109 0.000 2.540 82 V HA 0.818 4.938 4.120 0.000 0.000 0.302 82 V C 0.111 176.261 176.094 0.095 0.000 1.035 82 V CA -0.834 61.527 62.300 0.101 0.000 0.873 82 V CB 1.763 33.628 31.823 0.070 0.000 0.992 82 V HN 0.925 nan 8.190 nan 0.000 0.428 83 G N 3.469 112.329 108.800 0.099 0.000 2.461 83 G HA2 0.715 4.675 3.960 0.000 0.000 0.323 83 G HA3 0.715 4.675 3.960 0.000 0.000 0.323 83 G C -1.399 173.544 174.900 0.071 0.000 1.229 83 G CA -0.551 44.598 45.100 0.081 0.000 0.941 83 G HN 0.698 nan 8.290 nan 0.000 0.477 84 L N 1.681 122.933 121.223 0.049 0.000 2.471 84 L HA 0.573 4.913 4.340 0.000 0.000 0.263 84 L C -1.201 175.678 176.870 0.015 0.000 0.985 84 L CA -0.682 54.160 54.840 0.004 0.000 0.868 84 L CB 1.903 43.949 42.059 -0.023 0.000 1.203 84 L HN 0.560 nan 8.230 nan 0.000 0.429 85 E N 3.683 123.910 120.200 0.046 0.000 2.191 85 E HA 0.683 5.033 4.350 0.000 0.000 0.263 85 E C -0.837 175.812 176.600 0.082 0.000 0.881 85 E CA -0.351 56.093 56.400 0.075 0.000 0.757 85 E CB 2.013 31.779 29.700 0.109 0.000 1.147 85 E HN 0.627 nan 8.360 nan 0.000 0.414 86 A N 2.925 125.773 122.820 0.048 0.000 2.302 86 A HA 0.855 5.175 4.320 0.000 0.000 0.285 86 A C 0.343 177.898 177.584 -0.049 0.000 1.105 86 A CA 0.362 52.407 52.037 0.013 0.000 0.816 86 A CB 0.940 19.971 19.000 0.053 0.000 1.067 86 A HN 0.701 nan 8.150 nan 0.000 0.489 87 G N -0.384 108.263 108.800 -0.255 0.000 2.600 87 G HA2 0.601 4.562 3.960 0.000 0.000 0.293 87 G HA3 0.601 4.562 3.960 0.000 0.000 0.293 87 G C -1.063 173.371 174.900 -0.776 0.000 1.408 87 G CA -0.033 44.867 45.100 -0.333 0.000 0.782 87 G HN 1.368 nan 8.290 nan 0.000 0.482 88 I N -2.415 117.869 120.570 -0.477 0.000 2.865 88 I HA 0.907 5.077 4.170 0.000 0.000 0.302 88 I C -1.519 174.598 176.117 0.000 0.000 1.140 88 I CA -1.312 59.752 61.300 -0.394 0.000 1.021 88 I CB 2.038 39.933 38.000 -0.174 0.000 1.233 88 I HN 0.681 nan 8.210 nan 0.000 0.427 89 E N 3.323 123.644 120.200 0.201 0.000 2.281 89 E HA 0.409 4.759 4.350 0.000 0.000 0.266 89 E C -0.395 176.305 176.600 0.166 0.000 0.893 89 E CA -0.107 56.451 56.400 0.263 0.000 0.798 89 E CB 1.513 31.455 29.700 0.403 0.000 1.245 89 E HN 0.793 nan 8.360 nan 0.000 0.410 90 E N 2.177 122.438 120.200 0.102 0.000 3.141 90 E HA -0.331 4.019 4.350 0.000 0.000 0.398 90 E C 0.139 176.773 176.600 0.057 0.000 1.504 90 E CA 1.812 58.254 56.400 0.071 0.000 1.266 90 E CB -0.961 28.782 29.700 0.071 0.000 1.586 90 E HN 0.767 nan 8.360 nan 0.000 0.497 91 N N 1.663 120.398 118.700 0.059 0.000 2.214 91 N HA 0.071 4.812 4.740 0.000 0.000 0.214 91 N C -0.559 174.982 175.510 0.052 0.000 1.132 91 N CA 0.272 53.348 53.050 0.043 0.000 0.856 91 N CB 0.569 39.077 38.487 0.034 0.000 1.020 91 N HN 0.019 nan 8.380 nan 0.000 0.509 92 K N -0.011 120.443 120.400 0.090 0.000 2.208 92 K HA 0.450 4.770 4.320 0.000 0.000 0.247 92 K C -0.619 176.017 176.600 0.060 0.000 0.953 92 K CA -0.418 55.944 56.287 0.125 0.000 0.837 92 K CB 2.004 34.640 32.500 0.226 0.000 1.131 92 K HN -0.001 nan 8.250 nan 0.000 0.431 93 T N 1.255 115.819 114.554 0.017 0.000 2.907 93 T HA 0.827 5.177 4.350 0.000 0.000 0.292 93 T C -1.463 173.177 174.700 -0.100 0.000 1.043 93 T CA -0.550 61.406 62.100 -0.241 0.000 1.003 93 T CB 0.442 69.222 68.868 -0.148 0.000 1.084 93 T HN 0.465 nan 8.240 nan 0.000 0.483 94 F N -0.220 119.742 119.950 0.020 0.000 2.978 94 F HA 0.811 5.338 4.527 0.000 0.000 0.324 94 F C -1.441 174.347 175.800 -0.020 0.000 1.157 94 F CA -1.504 56.485 58.000 -0.019 0.000 0.879 94 F CB 0.550 39.492 39.000 -0.097 0.000 1.364 94 F HN 0.760 nan 8.300 nan 0.000 0.465 95 A N -0.068 122.858 122.820 0.177 0.000 2.449 95 A HA 0.732 5.052 4.320 0.000 0.000 0.302 95 A C -2.031 175.521 177.584 -0.053 0.000 1.048 95 A CA -0.713 51.336 52.037 0.021 0.000 0.708 95 A CB 0.962 19.777 19.000 -0.309 0.000 1.274 95 A HN 0.810 nan 8.150 nan 0.000 0.410 99 V N 5.605 125.651 119.914 0.220 0.000 2.444 99 V HA 0.511 4.632 4.120 0.000 0.000 0.294 99 V C -0.133 176.180 176.094 0.365 0.000 1.022 99 V CA -0.504 61.936 62.300 0.232 0.000 0.850 99 V CB 2.425 34.347 31.823 0.166 0.000 0.992 99 V HN 0.663 nan 8.190 nan 0.000 0.426 100 E N 2.228 122.622 120.200 0.323 0.000 2.222 100 E HA 0.612 4.963 4.350 0.000 0.000 0.267 100 E C -0.492 176.329 176.600 0.368 0.000 0.884 100 E CA -0.364 56.265 56.400 0.382 0.000 0.764 100 E CB 2.460 32.307 29.700 0.246 0.000 1.169 100 E HN 0.820 nan 8.360 nan 0.000 0.413 101 S N 1.487 117.420 115.700 0.389 0.000 2.718 101 S HA 0.258 4.728 4.470 0.000 0.000 0.292 101 S C 0.619 175.317 174.600 0.164 0.000 1.125 101 S CA -0.580 57.714 58.200 0.156 0.000 1.013 101 S CB 0.952 64.275 63.200 0.205 0.000 1.192 101 S HN 0.441 nan 8.310 nan 0.000 0.535 102 D N 0.342 120.790 120.400 0.079 0.000 2.178 102 D HA -0.036 4.604 4.640 0.000 0.000 0.202 102 D C 1.719 178.061 176.300 0.071 0.000 0.974 102 D CA 1.432 55.473 54.000 0.067 0.000 0.841 102 D CB 0.037 40.858 40.800 0.034 0.000 0.953 102 D HN 0.615 nan 8.370 nan 0.000 0.478 103 Q N -0.646 119.213 119.800 0.098 0.000 2.369 103 Q HA 0.100 4.440 4.340 0.000 0.000 0.254 103 Q C 0.614 176.678 176.000 0.107 0.000 0.858 103 Q CA -0.004 55.851 55.803 0.086 0.000 0.961 103 Q CB 0.924 29.704 28.738 0.069 0.000 1.119 103 Q HN 0.317 nan 8.270 nan 0.000 0.538 104 Q N 0.370 120.277 119.800 0.179 0.000 2.445 104 Q HA 0.616 4.956 4.340 0.000 0.000 0.281 104 Q C -0.942 175.198 176.000 0.233 0.000 1.101 104 Q CA -1.000 54.885 55.803 0.137 0.000 0.833 104 Q CB 2.259 31.002 28.738 0.009 0.000 1.416 104 Q HN -0.098 nan 8.270 nan 0.000 0.451 105 R N -0.251 120.306 120.500 0.095 0.000 2.686 105 R HA 0.676 5.017 4.340 0.000 0.000 0.283 105 R C -1.281 175.052 176.300 0.055 0.000 0.978 105 R CA -0.430 55.783 56.100 0.189 0.000 0.897 105 R CB 2.197 32.570 30.300 0.122 0.000 1.192 105 R HN 0.882 nan 8.270 nan 0.000 0.457 106 G N 2.063 111.007 108.800 0.240 0.000 2.481 106 G HA2 0.549 4.509 3.960 0.000 0.000 0.315 106 G HA3 0.549 4.509 3.960 0.000 0.000 0.315 106 G C -1.413 173.592 174.900 0.175 0.000 1.231 106 G CA -0.568 44.612 45.100 0.135 0.000 0.968 106 G HN 0.689 nan 8.290 nan 0.000 0.482 107 E N -1.059 119.221 120.200 0.134 0.000 2.390 107 E HA 0.673 5.023 4.350 0.000 0.000 0.280 107 E C -1.565 175.157 176.600 0.204 0.000 0.992 107 E CA -1.078 55.453 56.400 0.217 0.000 0.790 107 E CB 2.000 31.857 29.700 0.262 0.000 1.248 107 E HN 0.594 nan 8.360 nan 0.000 0.447 108 S N 0.610 116.444 115.700 0.224 0.000 2.556 108 S HA 0.380 4.850 4.470 0.000 0.000 0.280 108 S C -1.687 172.742 174.600 -0.285 0.000 1.141 108 S CA -0.843 57.349 58.200 -0.013 0.000 0.883 108 S CB 1.633 64.799 63.200 -0.057 0.000 1.103 108 S HN 0.570 nan 8.310 nan 0.000 0.453 109 R N 2.294 122.361 120.500 -0.722 0.000 2.393 109 R HA 0.554 4.894 4.340 0.000 0.000 0.310 109 R C 0.342 176.341 176.300 -0.500 0.000 0.968 109 R CA -0.314 55.147 56.100 -1.066 0.000 0.867 109 R CB 1.396 30.634 30.300 -1.769 0.000 1.124 109 R HN 0.876 nan 8.270 nan 0.000 0.450 110 S N 2.657 118.164 115.700 -0.321 0.000 2.596 110 S HA 0.261 4.732 4.470 0.000 0.000 0.260 110 S C 0.349 174.888 174.600 -0.102 0.000 1.336 110 S CA -0.588 57.533 58.200 -0.132 0.000 0.993 110 S CB 0.985 64.184 63.200 -0.003 0.000 0.923 110 S HN 0.702 nan 8.310 nan 0.000 0.567 111 A N 0.402 123.200 122.820 -0.036 0.000 2.498 111 A HA 0.420 4.740 4.320 0.000 0.000 0.239 111 A C 0.904 178.508 177.584 0.034 0.000 1.068 111 A CA -0.308 51.716 52.037 -0.022 0.000 0.766 111 A CB -1.180 17.817 19.000 -0.005 0.000 1.003 111 A HN 1.449 nan 8.150 nan 0.000 0.497 112 C N 2.328 121.651 119.300 0.038 0.000 2.382 112 C HA 0.852 5.312 4.460 0.000 0.000 0.363 112 C C 0.205 175.247 174.990 0.087 0.000 1.213 112 C CA -0.858 58.236 59.018 0.127 0.000 2.363 112 C CB -0.319 27.517 27.740 0.159 0.000 2.397 112 C HN 1.085 nan 8.230 nan 0.000 0.573 116 P HA 0.111 nan 4.420 nan 0.000 0.268 116 P C -1.979 175.323 177.300 0.004 0.000 1.205 116 P CA -0.912 62.190 63.100 0.003 0.000 0.771 116 P CB 0.217 31.917 31.700 0.001 0.000 0.858 117 P HA -0.187 nan 4.420 nan 0.000 0.216 117 P C 1.368 178.671 177.300 0.004 0.000 1.150 117 P CA 1.142 64.246 63.100 0.006 0.000 0.837 117 P CB 0.058 31.762 31.700 0.007 0.000 0.786 118 L N 0.197 121.422 121.223 0.003 0.000 2.056 118 L HA -0.082 4.258 4.340 0.000 0.000 0.207 118 L C 2.322 179.192 176.870 0.000 0.000 1.078 118 L CA 1.741 56.582 54.840 0.002 0.000 0.749 118 L CB -1.146 40.914 42.059 0.001 0.000 0.901 118 L HN -0.130 nan 8.230 nan 0.000 0.433 119 V N -0.141 119.773 119.914 -0.001 0.000 2.427 119 V HA -0.258 3.862 4.120 0.000 0.000 0.248 119 V C 2.668 178.759 176.094 -0.004 0.000 1.051 119 V CA 0.966 63.264 62.300 -0.004 0.000 1.048 119 V CB -0.464 31.356 31.823 -0.006 0.000 0.666 119 V HN 0.374 nan 8.190 nan 0.000 0.456 120 L N 0.992 122.214 121.223 -0.001 0.000 2.027 120 L HA -0.167 4.173 4.340 0.000 0.000 0.206 120 L C 2.761 179.632 176.870 0.002 0.000 1.074 120 L CA 2.712 57.552 54.840 -0.000 0.000 0.745 120 L CB -0.939 41.122 42.059 0.004 0.000 0.898 120 L HN 0.689 nan 8.230 nan 0.000 0.433 121 E N 0.750 120.952 120.200 0.003 0.000 2.051 121 E HA -0.270 4.080 4.350 0.000 0.000 0.192 121 E C 1.688 178.289 176.600 0.002 0.000 0.991 121 E CA 1.303 57.705 56.400 0.004 0.000 0.799 121 E CB -0.542 29.161 29.700 0.004 0.000 0.748 121 E HN 0.570 nan 8.360 nan 0.000 0.449 122 R N 0.691 121.191 120.500 0.001 0.000 2.423 122 R HA 0.192 4.532 4.340 0.000 0.000 0.248 122 R C 1.570 177.869 176.300 -0.001 0.000 1.019 122 R CA 0.235 56.335 56.100 0.000 0.000 1.119 122 R CB -0.080 30.220 30.300 -0.000 0.000 1.176 122 R HN 0.344 nan 8.270 nan 0.000 0.526 123 L N -0.252 120.970 121.223 -0.002 0.000 2.685 123 L HA 0.263 4.603 4.340 0.000 0.000 0.235 123 L C 1.774 178.642 176.870 -0.002 0.000 1.070 123 L CA 0.012 54.850 54.840 -0.005 0.000 0.888 123 L CB 0.323 42.376 42.059 -0.009 0.000 1.203 123 L HN 0.038 nan 8.230 nan 0.000 0.499 124 R N -0.195 120.306 120.500 0.001 0.000 2.237 124 R HA -0.079 4.262 4.340 0.000 0.000 0.219 124 R C 1.253 177.555 176.300 0.004 0.000 1.080 124 R CA 0.838 56.940 56.100 0.004 0.000 0.995 124 R CB -0.136 30.168 30.300 0.007 0.000 0.875 124 R HN 0.487 nan 8.270 nan 0.000 0.462 125 Q N 0.102 119.903 119.800 0.003 0.000 2.329 125 Q HA 0.195 4.535 4.340 0.000 0.000 0.208 125 Q C 0.461 176.463 176.000 0.002 0.000 0.934 125 Q CA 0.343 56.148 55.803 0.003 0.000 0.951 125 Q CB 0.693 29.432 28.738 0.002 0.000 1.017 125 Q HN 0.351 nan 8.270 nan 0.000 0.490 126 A N 1.595 124.416 122.820 0.002 0.000 2.816 126 A HA -0.362 3.958 4.320 0.000 0.000 0.270 126 A C 0.527 178.111 177.584 0.000 0.000 1.413 126 A CA 1.207 53.244 52.037 0.001 0.000 0.866 126 A CB -2.287 16.715 19.000 0.003 0.000 1.032 126 A HN 0.717 nan 8.150 nan 0.000 0.642 131 D N 0.220 120.615 120.400 -0.007 0.000 2.351 131 D HA 0.132 4.772 4.640 0.000 0.000 0.216 131 D C 1.724 178.020 176.300 -0.007 0.000 0.968 131 D CA 0.424 54.420 54.000 -0.007 0.000 0.899 131 D CB 0.089 40.886 40.800 -0.005 0.000 0.907 131 D HN 0.272 nan 8.370 nan 0.000 0.514 143 K N 1.521 121.908 120.400 -0.022 0.000 2.632 143 K HA 0.150 4.471 4.320 0.000 0.000 0.196 143 K C 0.716 177.301 176.600 -0.024 0.000 1.023 143 K CA 0.578 56.849 56.287 -0.028 0.000 1.098 143 K CB -0.199 32.288 32.500 -0.021 0.000 0.862 143 K HN 0.606 nan 8.250 nan 0.000 0.504 144 Q N -0.371 119.420 119.800 -0.015 0.000 2.210 144 Q HA 0.051 4.391 4.340 0.000 0.000 0.252 144 Q C 0.688 176.696 176.000 0.015 0.000 0.811 144 Q CA 0.042 55.841 55.803 -0.006 0.000 0.953 144 Q CB 0.596 29.330 28.738 -0.006 0.000 1.136 144 Q HN 0.261 nan 8.270 nan 0.000 0.491 145 K N -0.310 120.103 120.400 0.022 0.000 2.576 145 K HA 0.409 4.729 4.320 0.000 0.000 0.209 145 K C 0.593 177.236 176.600 0.073 0.000 1.049 145 K CA 0.422 56.758 56.287 0.082 0.000 1.140 145 K CB 0.628 33.164 32.500 0.061 0.000 0.871 145 K HN 0.119 nan 8.250 nan 0.000 0.479 146 G N 0.198 108.983 108.800 -0.025 0.000 2.141 146 G HA2 -0.118 3.842 3.960 0.000 0.000 0.231 146 G HA3 -0.118 3.842 3.960 0.000 0.000 0.231 146 G C 0.584 175.393 174.900 -0.152 0.000 0.984 146 G CA -0.119 44.886 45.100 -0.158 0.000 0.660 146 G HN 0.973 nan 8.290 nan 0.000 0.525 147 G N -0.664 108.077 108.800 -0.098 0.000 2.697 147 G HA2 0.213 4.173 3.960 0.000 0.000 0.240 147 G HA3 0.213 4.173 3.960 0.000 0.000 0.240 147 G C 1.414 176.266 174.900 -0.079 0.000 1.346 147 G CA 1.613 46.658 45.100 -0.092 0.000 0.887 147 G HN 1.898 nan 8.290 nan 0.000 0.569 148 A N -0.787 121.993 122.820 -0.068 0.000 1.892 148 A HA -0.016 4.304 4.320 0.000 0.000 0.218 148 A C 2.644 180.193 177.584 -0.058 0.000 1.188 148 A CA 2.558 54.565 52.037 -0.051 0.000 0.631 148 A CB -0.456 18.520 19.000 -0.041 0.000 0.822 148 A HN 1.035 nan 8.150 nan 0.000 0.447 149 I N -0.456 120.066 120.570 -0.080 0.000 2.163 149 I HA -0.253 3.917 4.170 0.000 0.000 0.243 149 I C 2.736 178.791 176.117 -0.103 0.000 1.085 149 I CA 1.308 62.559 61.300 -0.083 0.000 1.347 149 I CB -0.700 37.236 38.000 -0.106 0.000 1.044 149 I HN 0.419 nan 8.210 nan 0.000 0.408 150 G N 0.885 109.593 108.800 -0.152 0.000 2.440 150 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 150 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 150 G C 1.653 176.503 174.900 -0.084 0.000 1.154 150 G CA 0.329 45.307 45.100 -0.204 0.000 0.767 150 G HN 0.269 nan 8.290 nan 0.000 0.552 151 L N 0.342 121.536 121.223 -0.048 0.000 2.027 151 L HA 0.124 4.464 4.340 0.000 0.000 0.206 151 L C 2.750 179.610 176.870 -0.016 0.000 1.074 151 L CA 1.453 56.282 54.840 -0.017 0.000 0.745 151 L CB -0.715 41.334 42.059 -0.016 0.000 0.898 151 L HN 0.236 nan 8.230 nan 0.000 0.433 152 L N -0.097 121.114 121.223 -0.020 0.000 2.275 152 L HA -0.132 4.209 4.340 0.000 0.000 0.215 152 L C 1.926 178.799 176.870 0.005 0.000 1.119 152 L CA 1.457 56.293 54.840 -0.007 0.000 0.790 152 L CB -0.611 41.443 42.059 -0.008 0.000 0.919 152 L HN 0.423 nan 8.230 nan 0.000 0.443 153 T N -4.089 110.464 114.554 -0.002 0.000 3.176 153 T HA 0.201 4.551 4.350 0.000 0.000 0.263 153 T C 0.832 175.547 174.700 0.026 0.000 1.021 153 T CA -0.543 61.578 62.100 0.036 0.000 0.905 153 T CB 0.015 68.903 68.868 0.034 0.000 1.057 153 T HN 0.224 nan 8.240 nan 0.000 0.558 154 R N 1.298 121.786 120.500 -0.020 0.000 3.627 154 R HA -0.234 4.107 4.340 0.000 0.000 0.281 154 R C 0.120 176.297 176.300 -0.204 0.000 1.140 154 R CA 0.808 56.852 56.100 -0.092 0.000 0.761 154 R CB -2.665 27.587 30.300 -0.081 0.000 1.181 154 R HN 0.713 nan 8.270 nan 0.000 0.472 155 H N -1.742 117.201 119.070 -0.212 0.000 3.080 155 H HA -0.185 4.371 4.556 0.000 0.000 0.254 155 H C 0.768 175.966 175.328 -0.217 0.000 1.179 155 H CA 1.576 57.507 56.048 -0.196 0.000 1.144 155 H CB -0.699 28.951 29.762 -0.187 0.000 1.261 155 H HN 0.534 nan 8.280 nan 0.000 0.333 156 H N -0.323 118.764 119.070 0.028 0.000 2.529 156 H HA 0.233 4.789 4.556 0.000 0.000 0.277 156 H C 1.268 176.573 175.328 -0.037 0.000 0.999 156 H CA 1.104 57.160 56.048 0.013 0.000 1.256 156 H CB 0.607 30.375 29.762 0.010 0.000 1.402 156 H HN 0.261 nan 8.280 nan 0.000 0.566 157 L N -0.172 121.038 121.223 -0.022 0.000 2.415 157 L HA 0.354 4.695 4.340 0.000 0.000 0.256 157 L C -0.046 176.689 176.870 -0.225 0.000 1.010 157 L CA -0.708 54.084 54.840 -0.081 0.000 0.826 157 L CB 2.643 44.681 42.059 -0.035 0.000 1.405 157 L HN 0.012 nan 8.230 nan 0.000 0.410 158 T N -3.234 111.184 114.554 -0.228 0.000 2.883 158 T HA 0.361 4.712 4.350 0.000 0.000 0.296 158 T C 0.468 175.025 174.700 -0.239 0.000 1.117 158 T CA -0.798 61.123 62.100 -0.298 0.000 1.006 158 T CB 2.251 70.910 68.868 -0.349 0.000 1.191 158 T HN 0.658 nan 8.240 nan 0.000 0.508 159 R N 0.479 120.801 120.500 -0.297 0.000 2.096 159 R HA -0.069 4.272 4.340 0.000 0.000 0.235 159 R C 2.093 178.087 176.300 -0.510 0.000 1.127 159 R CA 1.977 57.790 56.100 -0.479 0.000 0.968 159 R CB -0.649 29.317 30.300 -0.556 0.000 0.861 159 R HN 0.680 nan 8.270 nan 0.000 0.440 160 S N -0.326 115.193 115.700 -0.302 0.000 2.356 160 S HA -0.140 4.330 4.470 0.000 0.000 0.223 160 S C 1.943 176.512 174.600 -0.051 0.000 1.032 160 S CA 1.831 59.937 58.200 -0.157 0.000 1.005 160 S CB -0.313 62.818 63.200 -0.115 0.000 0.867 160 S HN 0.680 nan 8.310 nan 0.000 0.449 161 T N -0.085 114.424 114.554 -0.075 0.000 2.995 161 T HA 0.078 4.428 4.350 0.000 0.000 0.269 161 T C 1.674 176.410 174.700 0.060 0.000 1.091 161 T CA 0.730 62.823 62.100 -0.012 0.000 1.128 161 T CB -0.419 68.421 68.868 -0.047 0.000 0.891 161 T HN 0.177 nan 8.240 nan 0.000 0.492 162 V N -0.025 119.909 119.914 0.033 0.000 2.379 162 V HA -0.006 4.114 4.120 0.000 0.000 0.243 162 V C 2.411 178.646 176.094 0.234 0.000 1.035 162 V CA 0.978 63.337 62.300 0.097 0.000 1.035 162 V CB -0.792 31.072 31.823 0.068 0.000 0.673 162 V HN 0.350 nan 8.190 nan 0.000 0.457 163 Y N 0.412 120.726 120.300 0.023 0.000 2.224 163 Y HA -0.205 4.345 4.550 0.000 0.000 0.289 163 Y C 2.633 178.563 175.900 0.049 0.000 1.146 163 Y CA 1.464 59.580 58.100 0.028 0.000 1.182 163 Y CB -1.204 37.275 38.460 0.032 0.000 0.983 163 Y HN 0.447 nan 8.280 nan 0.000 0.524 164 H N 0.171 119.322 119.070 0.135 0.000 2.319 164 H HA -0.164 4.393 4.556 0.000 0.000 0.299 164 H C 2.050 177.388 175.328 0.016 0.000 1.092 164 H CA 2.388 58.468 56.048 0.053 0.000 1.302 164 H CB 0.049 29.824 29.762 0.021 0.000 1.373 164 H HN 0.335 nan 8.280 nan 0.000 0.497 165 Q N -0.389 119.441 119.800 0.050 0.000 2.050 165 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 165 Q C 2.629 178.579 176.000 -0.084 0.000 0.980 165 Q CA 1.187 56.963 55.803 -0.046 0.000 0.840 165 Q CB -0.279 28.464 28.738 0.008 0.000 0.898 165 Q HN 0.606 nan 8.270 nan 0.000 0.424 166 A N 1.203 123.996 122.820 -0.044 0.000 1.908 166 A HA -0.169 4.152 4.320 0.000 0.000 0.218 166 A C 2.165 179.697 177.584 -0.087 0.000 1.181 166 A CA 1.140 53.131 52.037 -0.076 0.000 0.627 166 A CB -0.761 18.184 19.000 -0.090 0.000 0.818 166 A HN 0.269 nan 8.150 nan 0.000 0.445 167 L N -0.647 120.525 121.223 -0.084 0.000 2.017 167 L HA -0.199 4.141 4.340 0.000 0.000 0.208 167 L C 2.509 179.275 176.870 -0.174 0.000 1.073 167 L CA 1.414 56.197 54.840 -0.096 0.000 0.745 167 L CB -0.449 41.574 42.059 -0.060 0.000 0.894 167 L HN 0.398 nan 8.230 nan 0.000 0.432 168 I N -0.480 119.938 120.570 -0.253 0.000 2.226 168 I HA -0.325 3.845 4.170 0.000 0.000 0.245 168 I C 2.389 178.388 176.117 -0.197 0.000 1.100 168 I CA 1.302 62.431 61.300 -0.285 0.000 1.374 168 I CB -0.221 37.583 38.000 -0.327 0.000 1.057 168 I HN 0.234 nan 8.210 nan 0.000 0.413 169 L N 0.532 121.667 121.223 -0.146 0.000 2.046 169 L HA -0.195 4.145 4.340 0.000 0.000 0.208 169 L C 2.758 179.575 176.870 -0.088 0.000 1.077 169 L CA 1.303 56.078 54.840 -0.109 0.000 0.747 169 L CB -0.750 41.257 42.059 -0.088 0.000 0.896 169 L HN 0.235 nan 8.230 nan 0.000 0.432 170 A N -0.308 122.477 122.820 -0.058 0.000 2.125 170 A HA -0.079 4.241 4.320 0.000 0.000 0.219 170 A C 2.116 179.733 177.584 0.054 0.000 1.156 170 A CA 1.103 53.148 52.037 0.012 0.000 0.671 170 A CB -0.499 18.533 19.000 0.055 0.000 0.794 170 A HN 0.427 nan 8.150 nan 0.000 0.459 171 L N -1.042 120.167 121.223 -0.023 0.000 2.567 171 L HA 0.029 4.369 4.340 0.000 0.000 0.225 171 L C 1.776 178.659 176.870 0.022 0.000 1.119 171 L CA -0.262 54.624 54.840 0.077 0.000 0.871 171 L CB -0.279 41.659 42.059 -0.202 0.000 1.036 171 L HN 0.205 nan 8.230 nan 0.000 0.459 172 I N 0.970 121.451 120.570 -0.149 0.000 2.113 172 I HA -0.241 3.930 4.170 0.000 0.000 0.242 172 I C -0.299 175.522 176.117 -0.492 0.000 1.057 172 I CA 2.123 63.256 61.300 -0.279 0.000 1.314 172 I CB -1.612 36.193 38.000 -0.325 0.000 1.022 172 I HN 0.143 nan 8.210 nan 0.000 0.408 173 P HA -0.184 nan 4.420 nan 0.000 0.216 173 P C 1.755 178.765 177.300 -0.484 0.000 1.153 173 P CA 1.667 64.216 63.100 -0.919 0.000 0.858 173 P CB -0.152 31.014 31.700 -0.890 0.000 0.789 174 F N -1.896 118.052 119.950 -0.004 0.000 2.456 174 F HA 0.027 4.555 4.527 0.000 0.000 0.298 174 F C 2.156 178.089 175.800 0.221 0.000 1.104 174 F CA 0.702 58.798 58.000 0.161 0.000 1.435 174 F CB -1.007 38.132 39.000 0.232 0.000 1.078 174 F HN -0.124 nan 8.300 nan 0.000 0.546 175 I N -0.330 120.397 120.570 0.261 0.000 2.584 175 I HA -0.112 4.058 4.170 0.000 0.000 0.255 175 I C 0.348 176.578 176.117 0.188 0.000 1.145 175 I CA 0.843 62.273 61.300 0.217 0.000 1.462 175 I CB -0.196 37.826 38.000 0.037 0.000 1.102 175 I HN 0.041 nan 8.210 nan 0.000 0.433 176 N N 1.061 119.862 118.700 0.169 0.000 2.818 176 N HA 0.190 4.931 4.740 0.000 0.000 0.301 176 N C -2.071 173.633 175.510 0.322 0.000 1.821 176 N CA -1.021 52.203 53.050 0.290 0.000 0.930 176 N CB 0.837 39.571 38.487 0.412 0.000 1.263 176 N HN 0.012 nan 8.380 nan 0.000 0.487 177 P HA -0.158 nan 4.420 nan 0.000 0.217 177 P C 0.762 178.115 177.300 0.089 0.000 1.148 177 P CA 1.421 64.614 63.100 0.155 0.000 0.828 177 P CB 0.374 32.152 31.700 0.130 0.000 0.783 178 E N -2.037 118.168 120.200 0.008 0.000 2.409 178 E HA -0.156 4.195 4.350 0.000 0.000 0.198 178 E C 1.349 177.710 176.600 -0.398 0.000 1.024 178 E CA 1.050 57.328 56.400 -0.205 0.000 0.861 178 E CB -0.900 28.613 29.700 -0.312 0.000 0.788 178 E HN 0.525 nan 8.360 nan 0.000 0.521 179 H N -1.680 117.420 119.070 0.051 0.000 2.986 179 H HA 0.186 4.743 4.556 0.000 0.000 0.267 179 H C -0.313 174.787 175.328 -0.378 0.000 1.072 179 H CA 0.130 56.097 56.048 -0.136 0.000 1.202 179 H CB 0.563 30.235 29.762 -0.151 0.000 1.535 179 H HN 0.151 nan 8.280 nan 0.000 0.522 180 Y N 2.870 123.202 120.300 0.054 0.000 2.787 180 Y HA 0.285 4.836 4.550 0.000 0.000 0.352 180 Y C -2.166 173.719 175.900 -0.025 0.000 1.027 180 Y CA -2.378 55.722 58.100 0.000 0.000 1.219 180 Y CB 1.125 39.559 38.460 -0.043 0.000 1.110 180 Y HN 0.052 nan 8.280 nan 0.000 0.614 181 P HA 0.290 nan 4.420 nan 0.000 0.276 181 P C 0.060 177.383 177.300 0.039 0.000 1.252 181 P CA 0.076 63.197 63.100 0.035 0.000 0.802 181 P CB 1.515 33.218 31.700 0.003 0.000 1.035 182 S N 0.000 115.719 115.700 0.032 0.000 2.498 182 S HA 0.000 4.470 4.470 0.000 0.000 0.327 182 S CA 0.000 58.219 58.200 0.031 0.000 1.107 182 S CB 0.000 63.213 63.200 0.022 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517