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 1zd7_1_B DATA FIRST_RESID 1 DATA SEQUENCE CLSFGTEILT VEYGPLPIGK IVSEEINCSV YSVDPEGRVY TQAIAQWHDR DATA SEQUENCE GEQEVLEYEL EDGSVIRATS DHRFLTTDYQ LLAIEEIFAR QLDLLTLENI DATA SEQUENCE KQTEEALDNH RLPFPLLDAG TIKXVKVIGR RSLGVQRIFD IGLPQDHNFL DATA SEQUENCE LANGAIAAN 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.081 174.990 0.152 0.000 1.270 1 C CA 0.000 59.203 59.018 0.308 0.000 1.963 1 C CB 0.000 27.833 27.740 0.155 0.000 2.134 2 L N 1.739 123.034 121.223 0.121 0.000 2.323 2 L HA 0.729 5.068 4.340 -0.001 0.000 0.265 2 L C 0.606 177.621 176.870 0.243 0.000 1.012 2 L CA -0.192 54.717 54.840 0.114 0.000 0.820 2 L CB 2.052 44.156 42.059 0.076 0.000 1.334 2 L HN 0.910 nan 8.230 nan 0.000 0.427 3 S N -0.044 115.793 115.700 0.228 0.000 2.600 3 S HA 0.095 4.565 4.470 -0.001 0.000 0.265 3 S C 0.930 175.754 174.600 0.374 0.000 1.325 3 S CA -0.309 58.071 58.200 0.300 0.000 1.002 3 S CB 0.518 63.848 63.200 0.217 0.000 0.921 3 S HN 0.575 nan 8.310 nan 0.000 0.554 4 F N 2.191 122.342 119.950 0.335 0.000 2.063 4 F HA -0.016 4.510 4.527 -0.000 0.000 0.298 4 F C 2.245 178.035 175.800 -0.017 0.000 1.109 4 F CA 2.267 60.316 58.000 0.082 0.000 1.212 4 F CB -0.933 38.127 39.000 0.101 0.000 0.973 4 F HN 0.752 nan 8.300 nan 0.000 0.480 5 G N -0.846 108.153 108.800 0.332 0.000 2.848 5 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.208 5 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.208 5 G C 0.404 175.358 174.900 0.090 0.000 1.152 5 G CA 0.385 45.613 45.100 0.213 0.000 0.789 5 G HN 0.251 nan 8.290 nan 0.000 0.531 6 T N 2.148 116.748 114.554 0.076 0.000 2.784 6 T HA 0.169 4.518 4.350 -0.001 0.000 0.291 6 T C 0.109 174.835 174.700 0.043 0.000 0.942 6 T CA 0.289 62.435 62.100 0.076 0.000 1.161 6 T CB 0.758 69.691 68.868 0.107 0.000 0.885 6 T HN 0.347 nan 8.240 nan 0.000 0.534 7 E N 3.147 123.381 120.200 0.056 0.000 2.289 7 E HA 0.322 4.672 4.350 -0.001 0.000 0.278 7 E C -0.092 176.562 176.600 0.090 0.000 1.032 7 E CA -0.312 56.117 56.400 0.047 0.000 0.854 7 E CB 1.172 30.901 29.700 0.047 0.000 1.046 7 E HN 0.543 nan 8.360 nan 0.000 0.409 8 I N 2.968 123.585 120.570 0.079 0.000 2.498 8 I HA 0.142 4.312 4.170 -0.001 0.000 0.301 8 I C -0.373 175.822 176.117 0.130 0.000 0.984 8 I CA -1.059 60.319 61.300 0.130 0.000 1.204 8 I CB 1.129 39.145 38.000 0.026 0.000 1.362 8 I HN 0.290 nan 8.210 nan 0.000 0.471 9 L N 6.047 127.383 121.223 0.188 0.000 2.313 9 L HA 0.322 4.661 4.340 -0.001 0.000 0.282 9 L C 0.311 177.352 176.870 0.285 0.000 1.092 9 L CA 0.393 55.362 54.840 0.215 0.000 0.831 9 L CB 0.762 42.933 42.059 0.187 0.000 1.159 9 L HN 0.720 nan 8.230 nan 0.000 0.442 10 T N 1.304 115.991 114.554 0.221 0.000 2.918 10 T HA 0.444 4.793 4.350 -0.001 0.000 0.286 10 T C 1.187 175.958 174.700 0.118 0.000 1.026 10 T CA -0.667 61.502 62.100 0.116 0.000 1.031 10 T CB 1.445 70.374 68.868 0.101 0.000 1.046 10 T HN 0.253 nan 8.240 nan 0.000 0.479 11 V N 1.928 121.767 119.914 -0.126 0.000 2.261 11 V HA -0.114 4.006 4.120 -0.001 0.000 0.246 11 V C 2.640 178.656 176.094 -0.130 0.000 1.047 11 V CA 2.044 64.266 62.300 -0.130 0.000 1.015 11 V CB -0.941 30.706 31.823 -0.294 0.000 0.642 11 V HN 0.943 nan 8.190 nan 0.000 0.446 12 E N -1.113 118.895 120.200 -0.321 0.000 2.152 12 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 12 E C 1.586 177.827 176.600 -0.598 0.000 0.983 12 E CA 1.438 57.471 56.400 -0.613 0.000 0.818 12 E CB -0.096 28.896 29.700 -1.180 0.000 0.758 12 E HN 0.846 nan 8.360 nan 0.000 0.467 13 Y N -1.429 118.887 120.300 0.025 0.000 2.527 13 Y HA 0.366 4.916 4.550 -0.000 0.000 0.247 13 Y C 1.170 177.092 175.900 0.037 0.000 1.138 13 Y CA -0.314 57.800 58.100 0.023 0.000 1.228 13 Y CB 1.076 39.541 38.460 0.008 0.000 1.252 13 Y HN 0.091 nan 8.280 nan 0.000 0.531 14 G N 1.391 110.284 108.800 0.155 0.000 2.562 14 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.250 14 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.250 14 G C -2.784 172.199 174.900 0.138 0.000 1.269 14 G CA -1.101 44.081 45.100 0.136 0.000 0.919 14 G HN 0.019 nan 8.290 nan 0.000 0.574 15 P HA 0.502 nan 4.420 nan 0.000 0.267 15 P C -0.126 177.215 177.300 0.068 0.000 1.205 15 P CA 0.311 63.460 63.100 0.083 0.000 0.765 15 P CB 0.465 32.202 31.700 0.062 0.000 0.828 16 L N 5.540 126.790 121.223 0.046 0.000 2.472 16 L HA 0.430 4.770 4.340 -0.001 0.000 0.260 16 L C -2.579 174.258 176.870 -0.055 0.000 0.963 16 L CA -2.650 52.188 54.840 -0.003 0.000 0.829 16 L CB 3.024 45.083 42.059 0.000 0.000 1.348 16 L HN 0.097 nan 8.230 nan 0.000 0.408 17 P HA 0.108 nan 4.420 nan 0.000 0.267 17 P C 0.767 177.855 177.300 -0.354 0.000 1.205 17 P CA 0.138 63.107 63.100 -0.218 0.000 0.765 17 P CB 0.911 32.444 31.700 -0.277 0.000 0.828 18 I N 2.968 123.351 120.570 -0.311 0.000 2.361 18 I HA -0.184 3.986 4.170 -0.001 0.000 0.251 18 I C 1.915 177.634 176.117 -0.664 0.000 1.133 18 I CA 1.807 62.914 61.300 -0.321 0.000 1.413 18 I CB -0.437 37.489 38.000 -0.123 0.000 1.073 18 I HN 0.466 nan 8.210 nan 0.000 0.424 19 G N 0.614 108.666 108.800 -1.246 0.000 2.432 19 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.219 19 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.219 19 G C 1.712 175.739 174.900 -1.455 0.000 1.135 19 G CA 0.935 44.722 45.100 -2.188 0.000 0.767 19 G HN 0.405 nan 8.290 nan 0.000 0.550 20 K N 0.083 119.802 120.400 -1.135 0.000 2.031 20 K HA 0.090 4.410 4.320 -0.001 0.000 0.205 20 K C 2.449 178.847 176.600 -0.337 0.000 1.049 20 K CA 0.635 56.635 56.287 -0.477 0.000 0.939 20 K CB -0.242 32.087 32.500 -0.285 0.000 0.717 20 K HN 0.318 nan 8.250 nan 0.000 0.438 21 I N 0.973 121.359 120.570 -0.307 0.000 2.208 21 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 21 I C 2.182 178.227 176.117 -0.119 0.000 1.097 21 I CA 1.076 62.289 61.300 -0.145 0.000 1.363 21 I CB -0.111 37.855 38.000 -0.058 0.000 1.051 21 I HN 0.025 nan 8.210 nan 0.000 0.413 22 V N -0.308 119.528 119.914 -0.129 0.000 2.346 22 V HA -0.190 3.930 4.120 -0.001 0.000 0.244 22 V C 2.431 178.467 176.094 -0.097 0.000 1.037 22 V CA 1.925 64.235 62.300 0.016 0.000 1.029 22 V CB -0.359 31.574 31.823 0.183 0.000 0.663 22 V HN 0.346 nan 8.190 nan 0.000 0.454 23 S N -0.144 115.470 115.700 -0.143 0.000 2.399 23 S HA -0.173 4.297 4.470 -0.001 0.000 0.231 23 S C 1.663 176.185 174.600 -0.130 0.000 1.022 23 S CA 1.315 59.488 58.200 -0.045 0.000 0.983 23 S CB -0.213 63.009 63.200 0.036 0.000 0.803 23 S HN 0.700 nan 8.310 nan 0.000 0.480 24 E N 0.467 120.538 120.200 -0.214 0.000 2.474 24 E HA 0.111 4.460 4.350 -0.001 0.000 0.195 24 E C -0.584 175.760 176.600 -0.427 0.000 1.039 24 E CA -0.153 56.097 56.400 -0.249 0.000 0.881 24 E CB 0.122 29.706 29.700 -0.193 0.000 0.970 24 E HN 0.436 nan 8.360 nan 0.000 0.486 25 E N 1.000 120.778 120.200 -0.703 0.000 2.210 25 E HA -0.224 4.125 4.350 -0.001 0.000 0.201 25 E C -0.617 175.374 176.600 -1.015 0.000 1.339 25 E CA 0.133 55.592 56.400 -1.568 0.000 0.699 25 E CB -1.336 27.455 29.700 -1.515 0.000 1.126 25 E HN 0.396 nan 8.360 nan 0.000 0.355 26 I N 1.524 121.823 120.570 -0.451 0.000 2.452 26 I HA 0.027 4.196 4.170 -0.001 0.000 0.287 26 I C 0.953 177.254 176.117 0.306 0.000 1.079 26 I CA -0.161 61.105 61.300 -0.056 0.000 1.387 26 I CB 0.361 38.341 38.000 -0.033 0.000 1.404 26 I HN 0.144 nan 8.210 nan 0.000 0.522 27 N N 7.035 125.904 118.700 0.281 0.000 2.458 27 N HA 0.383 5.123 4.740 -0.001 0.000 0.270 27 N C -0.629 175.024 175.510 0.239 0.000 1.102 27 N CA -0.099 53.159 53.050 0.346 0.000 0.967 27 N CB 1.417 40.052 38.487 0.247 0.000 1.078 27 N HN 0.734 nan 8.380 nan 0.000 0.471 28 C N -0.612 118.783 119.300 0.159 0.000 3.259 28 C HA 0.608 5.068 4.460 -0.001 0.000 0.344 28 C C -0.303 174.661 174.990 -0.043 0.000 1.401 28 C CA -0.943 58.115 59.018 0.066 0.000 1.219 28 C CB 1.056 28.890 27.740 0.157 0.000 1.521 28 C HN 0.481 nan 8.230 nan 0.000 0.455 29 S N -0.038 115.590 115.700 -0.121 0.000 2.578 29 S HA 0.886 5.356 4.470 -0.001 0.000 0.301 29 S C 0.033 174.481 174.600 -0.255 0.000 1.091 29 S CA -0.237 57.850 58.200 -0.189 0.000 1.032 29 S CB 1.632 64.701 63.200 -0.218 0.000 1.064 29 S HN 1.703 nan 8.310 nan 0.000 0.508 30 V N 0.185 119.937 119.914 -0.269 0.000 3.204 30 V HA 0.717 4.837 4.120 -0.001 0.000 0.316 30 V C -1.776 174.115 176.094 -0.338 0.000 1.160 30 V CA -0.932 61.230 62.300 -0.228 0.000 1.044 30 V CB 0.726 32.475 31.823 -0.123 0.000 1.136 30 V HN 0.791 nan 8.190 nan 0.000 0.455 31 Y N 0.118 120.408 120.300 -0.017 0.000 2.341 31 Y HA 0.776 5.326 4.550 -0.001 0.000 0.337 31 Y C 0.585 176.435 175.900 -0.083 0.000 1.014 31 Y CA -0.123 57.944 58.100 -0.055 0.000 1.111 31 Y CB 2.006 40.466 38.460 0.001 0.000 1.194 31 Y HN 0.778 nan 8.280 nan 0.000 0.462 32 S N 1.422 117.026 115.700 -0.161 0.000 2.671 32 S HA 0.684 5.154 4.470 -0.001 0.000 0.299 32 S C -1.460 173.029 174.600 -0.185 0.000 1.116 32 S CA -0.861 57.199 58.200 -0.234 0.000 0.912 32 S CB 2.285 65.174 63.200 -0.518 0.000 1.130 32 S HN 0.393 nan 8.310 nan 0.000 0.501 33 V N 2.583 122.498 119.914 0.001 0.000 2.531 33 V HA 0.508 4.628 4.120 -0.001 0.000 0.301 33 V C -1.301 174.953 176.094 0.266 0.000 1.034 33 V CA -0.836 61.557 62.300 0.156 0.000 0.865 33 V CB 1.578 33.472 31.823 0.119 0.000 0.995 33 V HN 1.039 nan 8.190 nan 0.000 0.424 34 D N 6.443 127.057 120.400 0.356 0.000 2.411 34 D HA 0.421 5.060 4.640 -0.001 0.000 0.251 34 D C -2.076 174.285 176.300 0.102 0.000 1.201 34 D CA -2.005 52.130 54.000 0.225 0.000 0.996 34 D CB 0.608 41.452 40.800 0.074 0.000 1.101 34 D HN 0.291 nan 8.370 nan 0.000 0.504 35 P HA -0.066 nan 4.420 nan 0.000 0.222 35 P C 0.691 177.989 177.300 -0.003 0.000 1.147 35 P CA 0.866 63.979 63.100 0.021 0.000 0.790 35 P CB 0.175 31.874 31.700 -0.001 0.000 0.780 36 E N -1.234 118.961 120.200 -0.009 0.000 2.489 36 E HA 0.112 4.462 4.350 -0.001 0.000 0.193 36 E C 1.371 177.957 176.600 -0.024 0.000 1.057 36 E CA 0.527 56.908 56.400 -0.031 0.000 0.866 36 E CB -0.558 29.117 29.700 -0.040 0.000 0.916 36 E HN 0.196 nan 8.360 nan 0.000 0.500 37 G N 1.950 110.760 108.800 0.017 0.000 2.143 37 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.249 37 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.249 37 G C 0.225 175.154 174.900 0.049 0.000 0.981 37 G CA 0.017 45.138 45.100 0.035 0.000 0.665 37 G HN 0.176 nan 8.290 nan 0.000 0.528 38 R N -0.181 120.362 120.500 0.072 0.000 2.349 38 R HA 0.525 4.865 4.340 -0.001 0.000 0.299 38 R C 0.295 176.732 176.300 0.228 0.000 1.027 38 R CA -0.645 55.516 56.100 0.102 0.000 0.958 38 R CB 1.811 32.153 30.300 0.070 0.000 1.047 38 R HN 0.078 nan 8.270 nan 0.000 0.468 39 V N 4.502 124.554 119.914 0.229 0.000 2.649 39 V HA 0.287 4.406 4.120 -0.001 0.000 0.292 39 V C -0.378 175.936 176.094 0.367 0.000 1.055 39 V CA -0.145 62.314 62.300 0.266 0.000 1.023 39 V CB 0.471 32.435 31.823 0.236 0.000 0.992 39 V HN 0.760 nan 8.190 nan 0.000 0.480 40 Y N 0.943 121.335 120.300 0.153 0.000 2.689 40 Y HA 0.797 5.347 4.550 -0.000 0.000 0.333 40 Y C -0.223 175.723 175.900 0.076 0.000 1.190 40 Y CA -1.119 57.047 58.100 0.109 0.000 1.063 40 Y CB 1.511 40.010 38.460 0.065 0.000 1.294 40 Y HN 0.580 nan 8.280 nan 0.000 0.466 41 T N -0.403 114.180 114.554 0.049 0.000 2.925 41 T HA 0.650 4.999 4.350 -0.001 0.000 0.285 41 T C -0.976 173.662 174.700 -0.103 0.000 1.021 41 T CA -0.826 61.173 62.100 -0.168 0.000 1.042 41 T CB 1.817 70.564 68.868 -0.201 0.000 1.037 41 T HN 0.732 nan 8.240 nan 0.000 0.481 42 Q N 0.683 120.375 119.800 -0.179 0.000 2.285 42 Q HA 0.585 4.924 4.340 -0.001 0.000 0.269 42 Q C -0.836 175.089 176.000 -0.125 0.000 1.030 42 Q CA -1.067 54.679 55.803 -0.095 0.000 0.788 42 Q CB 2.500 31.186 28.738 -0.087 0.000 1.266 42 Q HN 1.017 nan 8.270 nan 0.000 0.438 43 A N 3.296 126.059 122.820 -0.095 0.000 2.425 43 A HA 0.336 4.656 4.320 -0.001 0.000 0.249 43 A C 0.076 177.559 177.584 -0.168 0.000 1.084 43 A CA -0.287 51.681 52.037 -0.114 0.000 0.781 43 A CB 0.110 19.062 19.000 -0.080 0.000 1.019 43 A HN 0.754 nan 8.150 nan 0.000 0.490 44 I N 2.237 122.668 120.570 -0.231 0.000 2.533 44 I HA 0.077 4.247 4.170 -0.001 0.000 0.284 44 I C 1.418 177.210 176.117 -0.541 0.000 1.109 44 I CA 0.152 61.209 61.300 -0.405 0.000 1.412 44 I CB 1.170 38.864 38.000 -0.509 0.000 1.396 44 I HN 0.822 nan 8.210 nan 0.000 0.543 45 A N 6.170 128.701 122.820 -0.481 0.000 1.887 45 A HA 0.095 4.415 4.320 -0.001 0.000 0.212 45 A C 0.838 178.056 177.584 -0.609 0.000 1.198 45 A CA 0.841 52.625 52.037 -0.422 0.000 0.628 45 A CB 0.164 19.031 19.000 -0.222 0.000 0.847 45 A HN 0.768 nan 8.150 nan 0.000 0.449 46 Q N -1.648 117.731 119.800 -0.702 0.000 2.421 46 Q HA 0.352 4.691 4.340 -0.001 0.000 0.280 46 Q C -1.784 173.700 176.000 -0.860 0.000 1.085 46 Q CA -0.624 54.760 55.803 -0.698 0.000 0.807 46 Q CB 1.912 30.340 28.738 -0.517 0.000 1.405 46 Q HN 0.590 nan 8.270 nan 0.000 0.419 47 W N 1.916 123.035 121.300 -0.301 0.000 2.361 47 W HA 0.341 5.000 4.660 -0.000 0.000 0.314 47 W C -0.521 175.918 176.519 -0.133 0.000 1.041 47 W CA -0.487 56.736 57.345 -0.204 0.000 1.241 47 W CB 1.025 30.437 29.460 -0.081 0.000 1.279 47 W HN 0.655 nan 8.180 nan 0.000 0.436 48 H N 1.921 121.127 119.070 0.227 0.000 2.641 48 H HA 0.056 4.612 4.556 -0.001 0.000 0.295 48 H C -0.100 175.349 175.328 0.202 0.000 1.070 48 H CA -0.447 55.703 56.048 0.170 0.000 1.257 48 H CB 1.357 31.180 29.762 0.101 0.000 1.393 48 H HN 0.140 nan 8.280 nan 0.000 0.464 49 D N 3.078 123.655 120.400 0.295 0.000 2.339 49 D HA 0.026 4.666 4.640 -0.001 0.000 0.241 49 D C 0.475 176.788 176.300 0.020 0.000 1.183 49 D CA -0.396 53.710 54.000 0.176 0.000 0.859 49 D CB 0.727 41.646 40.800 0.198 0.000 1.067 49 D HN 0.499 nan 8.370 nan 0.000 0.484 50 R N 2.749 123.176 120.500 -0.121 0.000 2.388 50 R HA 0.265 4.605 4.340 -0.001 0.000 0.247 50 R C 1.304 177.524 176.300 -0.133 0.000 0.931 50 R CA 0.247 56.287 56.100 -0.100 0.000 1.082 50 R CB -0.113 30.144 30.300 -0.071 0.000 1.135 50 R HN 0.747 nan 8.270 nan 0.000 0.525 51 G N 1.325 110.020 108.800 -0.175 0.000 2.509 51 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.256 51 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.256 51 G C -0.685 174.125 174.900 -0.149 0.000 1.152 51 G CA -0.314 44.712 45.100 -0.124 0.000 0.951 51 G HN 0.297 nan 8.290 nan 0.000 0.559 52 E N 0.279 120.431 120.200 -0.081 0.000 2.293 52 E HA 0.673 5.023 4.350 -0.001 0.000 0.270 52 E C -0.371 176.210 176.600 -0.033 0.000 0.879 52 E CA -0.456 55.910 56.400 -0.056 0.000 0.756 52 E CB 2.228 31.911 29.700 -0.028 0.000 1.208 52 E HN 0.588 nan 8.360 nan 0.000 0.428 53 Q N 0.782 120.572 119.800 -0.017 0.000 2.630 53 Q HA 0.153 4.493 4.340 -0.001 0.000 0.295 53 Q C -1.375 174.635 176.000 0.017 0.000 0.944 53 Q CA -0.811 54.994 55.803 0.002 0.000 0.766 53 Q CB 1.865 30.608 28.738 0.008 0.000 1.471 53 Q HN 0.351 nan 8.270 nan 0.000 0.416 54 E N 0.898 121.112 120.200 0.022 0.000 2.415 54 E HA 0.146 4.496 4.350 -0.001 0.000 0.263 54 E C -0.972 175.655 176.600 0.046 0.000 0.995 54 E CA 0.297 56.712 56.400 0.026 0.000 0.915 54 E CB 0.912 30.625 29.700 0.022 0.000 0.951 54 E HN 0.237 nan 8.360 nan 0.000 0.449 55 V N 4.783 124.723 119.914 0.042 0.000 2.604 55 V HA 0.384 4.504 4.120 -0.001 0.000 0.305 55 V C -0.153 175.958 176.094 0.029 0.000 1.043 55 V CA -0.758 61.583 62.300 0.068 0.000 0.888 55 V CB 1.623 33.494 31.823 0.079 0.000 0.995 55 V HN 0.433 nan 8.190 nan 0.000 0.429 56 L N 3.123 124.366 121.223 0.032 0.000 2.342 56 L HA 0.575 4.914 4.340 -0.001 0.000 0.271 56 L C 0.026 176.823 176.870 -0.121 0.000 1.008 56 L CA -0.338 54.422 54.840 -0.134 0.000 0.818 56 L CB 1.803 43.647 42.059 -0.359 0.000 1.296 56 L HN 0.664 nan 8.230 nan 0.000 0.427 57 E N 1.663 121.755 120.200 -0.180 0.000 2.044 57 E HA 0.212 4.562 4.350 -0.001 0.000 0.282 57 E C -1.468 175.004 176.600 -0.213 0.000 1.031 57 E CA -0.487 55.852 56.400 -0.101 0.000 0.824 57 E CB 0.432 30.091 29.700 -0.069 0.000 1.076 57 E HN 0.391 nan 8.360 nan 0.000 0.395 58 Y N 2.829 123.081 120.300 -0.080 0.000 2.336 58 Y HA 0.144 4.693 4.550 -0.000 0.000 0.335 58 Y C 0.540 176.384 175.900 -0.092 0.000 1.046 58 Y CA -0.265 57.770 58.100 -0.108 0.000 1.198 58 Y CB 1.016 39.407 38.460 -0.115 0.000 1.182 58 Y HN 0.524 nan 8.280 nan 0.000 0.502 59 E N 4.216 124.438 120.200 0.037 0.000 2.179 59 E HA 0.507 4.857 4.350 -0.001 0.000 0.275 59 E C -1.362 175.261 176.600 0.039 0.000 0.945 59 E CA -0.547 55.864 56.400 0.019 0.000 0.792 59 E CB 0.908 30.604 29.700 -0.008 0.000 1.125 59 E HN 0.630 nan 8.360 nan 0.000 0.397 60 L N 3.225 124.457 121.223 0.015 0.000 2.358 60 L HA 0.268 4.607 4.340 -0.001 0.000 0.268 60 L C 1.625 178.503 176.870 0.013 0.000 1.032 60 L CA -0.487 54.359 54.840 0.009 0.000 0.805 60 L CB 1.280 43.325 42.059 -0.023 0.000 1.253 60 L HN 0.766 nan 8.230 nan 0.000 0.452 61 E N 0.248 120.457 120.200 0.014 0.000 2.268 61 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 61 E C 0.509 177.113 176.600 0.007 0.000 0.995 61 E CA 1.307 57.715 56.400 0.014 0.000 0.836 61 E CB -0.113 29.596 29.700 0.014 0.000 0.763 61 E HN 0.778 nan 8.360 nan 0.000 0.491 62 D N -0.182 120.219 120.400 0.001 0.000 2.328 62 D HA 0.067 4.707 4.640 -0.001 0.000 0.226 62 D C 1.376 177.676 176.300 0.000 0.000 1.066 62 D CA 0.644 54.644 54.000 -0.000 0.000 0.861 62 D CB 0.393 41.191 40.800 -0.003 0.000 0.912 62 D HN 0.368 nan 8.370 nan 0.000 0.521 63 G N 0.200 109.000 108.800 0.001 0.000 2.241 63 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.244 63 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.244 63 G C 0.495 175.394 174.900 -0.001 0.000 0.998 63 G CA 0.356 45.457 45.100 0.001 0.000 0.621 63 G HN 0.777 nan 8.290 nan 0.000 0.519 64 S N -0.191 115.506 115.700 -0.005 0.000 2.600 64 S HA 0.717 5.187 4.470 -0.001 0.000 0.265 64 S C 0.391 174.985 174.600 -0.010 0.000 1.325 64 S CA 0.135 58.331 58.200 -0.007 0.000 1.002 64 S CB 2.115 65.307 63.200 -0.013 0.000 0.921 64 S HN 1.899 nan 8.310 nan 0.000 0.554 65 V N -1.468 118.442 119.914 -0.007 0.000 3.001 65 V HA 0.776 4.895 4.120 -0.001 0.000 0.314 65 V C -0.840 175.248 176.094 -0.010 0.000 1.099 65 V CA -1.174 61.124 62.300 -0.003 0.000 0.989 65 V CB 1.318 33.145 31.823 0.007 0.000 1.040 65 V HN 0.939 nan 8.190 nan 0.000 0.434 66 I N 2.187 122.757 120.570 -0.000 0.000 2.468 66 I HA 0.540 4.709 4.170 -0.001 0.000 0.285 66 I C -0.202 175.976 176.117 0.103 0.000 1.039 66 I CA -0.562 60.733 61.300 -0.009 0.000 1.074 66 I CB 2.046 39.919 38.000 -0.212 0.000 1.228 66 I HN 0.607 nan 8.210 nan 0.000 0.436 67 R N 5.411 125.978 120.500 0.111 0.000 2.204 67 R HA 0.800 5.140 4.340 -0.001 0.000 0.341 67 R C -0.580 175.824 176.300 0.172 0.000 1.035 67 R CA -0.304 55.879 56.100 0.138 0.000 0.887 67 R CB 1.455 31.820 30.300 0.108 0.000 1.114 67 R HN 0.710 nan 8.270 nan 0.000 0.473 68 A N 1.423 124.384 122.820 0.236 0.000 2.602 68 A HA 0.514 4.833 4.320 -0.001 0.000 0.290 68 A C -0.319 177.430 177.584 0.275 0.000 1.114 68 A CA -0.868 51.310 52.037 0.236 0.000 0.683 68 A CB 1.371 20.530 19.000 0.266 0.000 1.281 68 A HN 0.579 nan 8.150 nan 0.000 0.416 69 T N -0.777 113.921 114.554 0.239 0.000 2.899 69 T HA 0.397 4.747 4.350 -0.001 0.000 0.295 69 T C 1.389 176.244 174.700 0.259 0.000 1.033 69 T CA 0.341 62.572 62.100 0.218 0.000 1.084 69 T CB 0.879 69.844 68.868 0.163 0.000 0.979 69 T HN 1.654 nan 8.240 nan 0.000 0.532 70 S N 0.809 116.653 115.700 0.241 0.000 2.419 70 S HA -0.186 4.284 4.470 -0.001 0.000 0.235 70 S C 1.409 176.088 174.600 0.132 0.000 1.019 70 S CA 1.133 59.475 58.200 0.238 0.000 0.982 70 S CB -0.632 62.698 63.200 0.218 0.000 0.789 70 S HN 0.927 nan 8.310 nan 0.000 0.490 71 D N 0.079 120.544 120.400 0.109 0.000 2.349 71 D HA -0.022 4.618 4.640 -0.001 0.000 0.215 71 D C 0.398 176.699 176.300 0.000 0.000 1.016 71 D CA -0.075 53.953 54.000 0.046 0.000 0.870 71 D CB -0.955 39.857 40.800 0.021 0.000 0.917 71 D HN 0.573 nan 8.370 nan 0.000 0.524 72 H N 0.980 120.067 119.070 0.028 0.000 2.886 72 H HA 0.233 4.789 4.556 -0.001 0.000 0.329 72 H C 0.139 175.409 175.328 -0.096 0.000 1.044 72 H CA 0.078 56.106 56.048 -0.033 0.000 1.456 72 H CB 0.526 30.310 29.762 0.037 0.000 1.464 72 H HN -0.136 nan 8.280 nan 0.000 0.573 73 R N 3.729 123.919 120.500 -0.517 0.000 2.500 73 R HA 0.354 4.694 4.340 -0.001 0.000 0.275 73 R C -0.953 174.981 176.300 -0.609 0.000 1.051 73 R CA -0.362 55.541 56.100 -0.329 0.000 1.088 73 R CB 0.963 31.092 30.300 -0.286 0.000 1.063 73 R HN 0.417 nan 8.270 nan 0.000 0.511 74 F N 0.598 120.511 119.950 -0.061 0.000 2.613 74 F HA 0.305 4.832 4.527 -0.001 0.000 0.314 74 F C -0.516 175.240 175.800 -0.073 0.000 1.075 74 F CA -1.151 56.811 58.000 -0.063 0.000 0.945 74 F CB 1.160 40.123 39.000 -0.062 0.000 1.310 74 F HN 0.214 nan 8.300 nan 0.000 0.467 75 L N 2.267 123.542 121.223 0.087 0.000 2.367 75 L HA 0.471 4.810 4.340 -0.001 0.000 0.275 75 L C 0.367 177.222 176.870 -0.025 0.000 1.129 75 L CA 0.227 55.069 54.840 0.004 0.000 0.839 75 L CB 0.489 42.535 42.059 -0.022 0.000 1.133 75 L HN 0.769 nan 8.230 nan 0.000 0.453 76 T N -0.105 114.405 114.554 -0.073 0.000 2.897 76 T HA 0.303 4.653 4.350 -0.001 0.000 0.278 76 T C 1.175 175.721 174.700 -0.257 0.000 0.981 76 T CA 0.041 62.077 62.100 -0.107 0.000 0.973 76 T CB 1.003 69.835 68.868 -0.060 0.000 1.092 76 T HN 0.731 nan 8.240 nan 0.000 0.543 77 T N -2.039 112.385 114.554 -0.217 0.000 3.113 77 T HA 0.005 4.355 4.350 -0.001 0.000 0.263 77 T C 0.642 175.204 174.700 -0.231 0.000 1.143 77 T CA 0.569 62.496 62.100 -0.289 0.000 1.090 77 T CB -0.392 68.397 68.868 -0.132 0.000 0.922 77 T HN 0.647 nan 8.240 nan 0.000 0.521 78 D N 0.375 120.704 120.400 -0.117 0.000 2.340 78 D HA 0.105 4.744 4.640 -0.001 0.000 0.217 78 D C -0.325 176.074 176.300 0.166 0.000 1.081 78 D CA -0.217 53.816 54.000 0.054 0.000 0.842 78 D CB -0.189 40.634 40.800 0.040 0.000 0.934 78 D HN 0.485 nan 8.370 nan 0.000 0.511 79 Y N 0.456 120.760 120.300 0.007 0.000 3.790 79 Y HA -0.273 4.277 4.550 -0.000 0.000 0.226 79 Y C 0.381 176.283 175.900 0.003 0.000 1.257 79 Y CA 0.408 58.511 58.100 0.006 0.000 1.765 79 Y CB -2.415 36.047 38.460 0.003 0.000 1.552 79 Y HN 0.088 nan 8.280 nan 0.000 0.650 80 Q N 0.145 119.971 119.800 0.044 0.000 2.297 80 Q HA 0.760 5.100 4.340 -0.001 0.000 0.268 80 Q C -0.412 175.593 176.000 0.007 0.000 1.045 80 Q CA -1.192 54.631 55.803 0.033 0.000 0.861 80 Q CB 2.101 30.852 28.738 0.022 0.000 1.344 80 Q HN 0.270 nan 8.270 nan 0.000 0.452 81 L N 2.966 124.188 121.223 -0.001 0.000 2.295 81 L HA 0.493 4.832 4.340 -0.001 0.000 0.281 81 L C -0.967 175.887 176.870 -0.026 0.000 1.018 81 L CA -0.213 54.611 54.840 -0.026 0.000 0.841 81 L CB 0.490 42.522 42.059 -0.045 0.000 1.218 81 L HN 0.333 nan 8.230 nan 0.000 0.424 82 L N 2.358 123.575 121.223 -0.009 0.000 2.354 82 L HA 0.695 5.035 4.340 -0.001 0.000 0.264 82 L C 0.409 177.288 176.870 0.014 0.000 1.008 82 L CA -0.895 53.944 54.840 -0.001 0.000 0.819 82 L CB 2.100 44.166 42.059 0.012 0.000 1.339 82 L HN 0.585 nan 8.230 nan 0.000 0.420 83 A N 1.511 124.333 122.820 0.004 0.000 2.561 83 A HA 0.055 4.374 4.320 -0.001 0.000 0.234 83 A C 1.094 178.703 177.584 0.042 0.000 1.055 83 A CA 0.151 52.199 52.037 0.018 0.000 0.756 83 A CB 0.033 19.043 19.000 0.016 0.000 0.986 83 A HN 0.880 nan 8.150 nan 0.000 0.505 84 I N 0.532 121.125 120.570 0.039 0.000 2.361 84 I HA -0.197 3.973 4.170 -0.001 0.000 0.251 84 I C 2.152 178.147 176.117 -0.204 0.000 1.133 84 I CA 2.122 63.328 61.300 -0.157 0.000 1.413 84 I CB 0.013 37.748 38.000 -0.443 0.000 1.073 84 I HN 0.960 nan 8.210 nan 0.000 0.424 85 E N 1.168 121.324 120.200 -0.074 0.000 2.110 85 E HA -0.318 4.031 4.350 -0.001 0.000 0.193 85 E C 2.000 178.729 176.600 0.215 0.000 0.988 85 E CA 1.820 58.340 56.400 0.200 0.000 0.804 85 E CB -0.179 29.665 29.700 0.239 0.000 0.745 85 E HN 0.630 nan 8.360 nan 0.000 0.458 86 E N -0.173 120.093 120.200 0.110 0.000 2.107 86 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 86 E C 2.062 178.697 176.600 0.058 0.000 0.982 86 E CA 1.168 57.614 56.400 0.077 0.000 0.809 86 E CB -0.183 29.543 29.700 0.043 0.000 0.756 86 E HN 0.384 nan 8.360 nan 0.000 0.459 87 I N 0.582 121.186 120.570 0.056 0.000 2.208 87 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 87 I C 2.274 178.430 176.117 0.064 0.000 1.097 87 I CA 1.016 62.339 61.300 0.039 0.000 1.363 87 I CB -0.352 37.663 38.000 0.025 0.000 1.051 87 I HN 0.226 nan 8.210 nan 0.000 0.413 88 F N 1.961 121.926 119.950 0.025 0.000 2.113 88 F HA -0.170 4.356 4.527 -0.001 0.000 0.297 88 F C 2.484 178.317 175.800 0.055 0.000 1.103 88 F CA 1.351 59.393 58.000 0.070 0.000 1.248 88 F CB -0.522 38.580 39.000 0.171 0.000 0.999 88 F HN -0.015 nan 8.300 nan 0.000 0.475 89 A N 0.574 123.311 122.820 -0.139 0.000 1.940 89 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 89 A C 2.277 179.723 177.584 -0.230 0.000 1.176 89 A CA 1.809 53.712 52.037 -0.223 0.000 0.631 89 A CB -0.661 18.349 19.000 0.016 0.000 0.814 89 A HN 0.510 nan 8.150 nan 0.000 0.446 90 R N -1.540 118.874 120.500 -0.142 0.000 2.317 90 R HA 0.080 4.420 4.340 -0.001 0.000 0.208 90 R C -0.176 176.053 176.300 -0.118 0.000 0.914 90 R CA 0.151 56.189 56.100 -0.104 0.000 1.060 90 R CB 0.244 30.514 30.300 -0.050 0.000 1.015 90 R HN 0.405 nan 8.270 nan 0.000 0.498 91 Q N 0.552 120.251 119.800 -0.169 0.000 2.451 91 Q HA -0.195 4.145 4.340 -0.001 0.000 0.305 91 Q C -0.603 175.358 176.000 -0.065 0.000 1.345 91 Q CA 0.906 56.630 55.803 -0.132 0.000 0.854 91 Q CB -1.863 26.791 28.738 -0.139 0.000 1.162 91 Q HN 0.408 nan 8.270 nan 0.000 0.440 92 L N -0.405 120.791 121.223 -0.046 0.000 2.488 92 L HA 0.355 4.695 4.340 -0.001 0.000 0.249 92 L C 0.483 177.339 176.870 -0.023 0.000 1.151 92 L CA -0.467 54.356 54.840 -0.029 0.000 0.806 92 L CB 0.565 42.610 42.059 -0.022 0.000 1.261 92 L HN -0.011 nan 8.230 nan 0.000 0.484 93 D N 0.038 120.421 120.400 -0.029 0.000 2.362 93 D HA 0.501 5.140 4.640 -0.001 0.000 0.247 93 D C -0.864 175.408 176.300 -0.047 0.000 1.050 93 D CA -0.452 53.529 54.000 -0.033 0.000 0.839 93 D CB 1.897 42.675 40.800 -0.037 0.000 1.283 93 D HN 0.070 nan 8.370 nan 0.000 0.477 94 L N 1.856 123.051 121.223 -0.046 0.000 2.417 94 L HA 0.298 4.637 4.340 -0.001 0.000 0.268 94 L C -0.570 176.259 176.870 -0.068 0.000 1.158 94 L CA -0.417 54.393 54.840 -0.051 0.000 0.819 94 L CB 0.594 42.614 42.059 -0.065 0.000 1.112 94 L HN 0.334 nan 8.230 nan 0.000 0.458 95 L N 3.126 124.296 121.223 -0.089 0.000 2.255 95 L HA 0.501 4.840 4.340 -0.001 0.000 0.289 95 L C 0.068 176.906 176.870 -0.053 0.000 1.046 95 L CA 0.229 55.002 54.840 -0.112 0.000 0.816 95 L CB 0.673 42.593 42.059 -0.232 0.000 1.197 95 L HN 0.771 nan 8.230 nan 0.000 0.427 96 T N 2.396 116.929 114.554 -0.034 0.000 2.908 96 T HA 0.581 4.930 4.350 -0.001 0.000 0.290 96 T C -0.105 174.592 174.700 -0.004 0.000 1.034 96 T CA -0.905 61.188 62.100 -0.012 0.000 1.010 96 T CB 1.120 69.979 68.868 -0.015 0.000 1.068 96 T HN 0.432 nan 8.240 nan 0.000 0.481 97 L N 2.378 123.603 121.223 0.005 0.000 2.367 97 L HA 0.302 4.641 4.340 -0.001 0.000 0.275 97 L C 1.935 178.806 176.870 0.002 0.000 1.129 97 L CA -0.341 54.502 54.840 0.005 0.000 0.839 97 L CB 0.968 43.028 42.059 0.002 0.000 1.133 97 L HN 0.968 nan 8.230 nan 0.000 0.453 98 E N 3.123 123.324 120.200 0.003 0.000 2.072 98 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 98 E C 0.498 177.099 176.600 0.002 0.000 0.985 98 E CA 0.793 57.194 56.400 0.002 0.000 0.801 98 E CB 0.323 30.026 29.700 0.004 0.000 0.750 98 E HN 0.576 nan 8.360 nan 0.000 0.452 99 N N 0.650 119.350 118.700 0.000 0.000 2.623 99 N HA 0.070 4.810 4.740 -0.001 0.000 0.256 99 N C 0.417 175.921 175.510 -0.009 0.000 1.045 99 N CA -0.240 52.809 53.050 -0.001 0.000 0.863 99 N CB 0.900 39.388 38.487 0.001 0.000 1.182 99 N HN 0.101 nan 8.380 nan 0.000 0.523 100 I N 2.674 123.238 120.570 -0.010 0.000 2.361 100 I HA -0.221 3.949 4.170 -0.001 0.000 0.251 100 I C 1.602 177.701 176.117 -0.030 0.000 1.133 100 I CA 1.101 62.387 61.300 -0.023 0.000 1.413 100 I CB -0.150 37.843 38.000 -0.011 0.000 1.073 100 I HN 0.448 nan 8.210 nan 0.000 0.424 101 K N 0.466 120.858 120.400 -0.014 0.000 2.026 101 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 101 K C 2.089 178.678 176.600 -0.018 0.000 1.048 101 K CA 1.147 57.426 56.287 -0.012 0.000 0.929 101 K CB -0.303 32.197 32.500 -0.001 0.000 0.713 101 K HN 0.315 nan 8.250 nan 0.000 0.439 102 Q N 0.086 119.879 119.800 -0.012 0.000 2.084 102 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 102 Q C 2.052 178.041 176.000 -0.020 0.000 0.978 102 Q CA 1.819 57.617 55.803 -0.009 0.000 0.844 102 Q CB -0.112 28.626 28.738 0.000 0.000 0.898 102 Q HN 0.365 nan 8.270 nan 0.000 0.426 103 T N 0.681 115.215 114.554 -0.033 0.000 2.737 103 T HA -0.189 4.161 4.350 -0.001 0.000 0.265 103 T C 1.614 176.251 174.700 -0.104 0.000 1.038 103 T CA 1.387 63.455 62.100 -0.054 0.000 1.144 103 T CB -0.190 68.642 68.868 -0.061 0.000 0.866 103 T HN 0.384 nan 8.240 nan 0.000 0.434 104 E N 0.933 121.056 120.200 -0.128 0.000 2.085 104 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 104 E C 2.236 178.788 176.600 -0.079 0.000 0.994 104 E CA 1.341 57.642 56.400 -0.165 0.000 0.801 104 E CB -0.074 29.561 29.700 -0.108 0.000 0.743 104 E HN 0.603 nan 8.360 nan 0.000 0.453 105 E N -0.176 119.998 120.200 -0.042 0.000 2.077 105 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 105 E C 1.951 178.540 176.600 -0.018 0.000 0.989 105 E CA 1.049 57.435 56.400 -0.022 0.000 0.800 105 E CB -0.161 29.531 29.700 -0.013 0.000 0.746 105 E HN 0.338 nan 8.360 nan 0.000 0.452 106 A N 1.027 123.840 122.820 -0.010 0.000 1.902 106 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 106 A C 2.207 179.783 177.584 -0.013 0.000 1.181 106 A CA 1.120 53.176 52.037 0.033 0.000 0.623 106 A CB -0.601 18.397 19.000 -0.003 0.000 0.818 106 A HN 0.304 nan 8.150 nan 0.000 0.443 107 L N -0.652 120.534 121.223 -0.061 0.000 2.093 107 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 107 L C 1.869 178.751 176.870 0.020 0.000 1.085 107 L CA 1.306 56.124 54.840 -0.038 0.000 0.755 107 L CB -0.585 41.454 42.059 -0.033 0.000 0.904 107 L HN 0.271 nan 8.230 nan 0.000 0.435 108 D N -0.334 120.079 120.400 0.022 0.000 2.183 108 D HA -0.116 4.524 4.640 -0.001 0.000 0.203 108 D C 1.929 178.211 176.300 -0.031 0.000 0.969 108 D CA 0.763 54.782 54.000 0.032 0.000 0.842 108 D CB -0.164 40.658 40.800 0.038 0.000 0.957 108 D HN 0.229 nan 8.370 nan 0.000 0.484 109 N N -0.047 118.608 118.700 -0.074 0.000 2.250 109 N HA -0.077 4.663 4.740 -0.001 0.000 0.181 109 N C 1.487 176.810 175.510 -0.313 0.000 1.017 109 N CA 0.802 53.746 53.050 -0.177 0.000 0.866 109 N CB -0.192 38.167 38.487 -0.213 0.000 0.985 109 N HN 0.442 nan 8.380 nan 0.000 0.429 110 H N 0.416 119.319 119.070 -0.279 0.000 2.562 110 H HA 0.247 4.803 4.556 -0.001 0.000 0.267 110 H C 0.198 175.418 175.328 -0.180 0.000 0.959 110 H CA 0.100 55.935 56.048 -0.355 0.000 1.204 110 H CB 0.819 29.975 29.762 -1.009 0.000 1.430 110 H HN 0.083 nan 8.280 nan 0.000 0.545 111 R N -0.835 119.656 120.500 -0.015 0.000 3.853 111 R HA -0.153 4.186 4.340 -0.001 0.000 0.500 111 R C -1.134 175.248 176.300 0.137 0.000 0.241 111 R CA 0.257 56.392 56.100 0.057 0.000 1.562 111 R CB -0.676 29.652 30.300 0.048 0.000 1.072 111 R HN 0.010 nan 8.270 nan 0.000 0.532 112 L N 1.271 122.589 121.223 0.159 0.000 2.322 112 L HA 0.625 4.964 4.340 -0.001 0.000 0.269 112 L C -1.341 175.635 176.870 0.177 0.000 1.012 112 L CA -1.751 53.218 54.840 0.216 0.000 0.815 112 L CB 0.359 42.551 42.059 0.221 0.000 1.295 112 L HN 0.670 nan 8.230 nan 0.000 0.438 113 P HA 0.474 nan 4.420 nan 0.000 0.276 113 P C -1.456 176.025 177.300 0.301 0.000 1.244 113 P CA -0.187 63.050 63.100 0.228 0.000 0.801 113 P CB 1.365 33.151 31.700 0.143 0.000 1.006 114 F N 0.787 120.797 119.950 0.100 0.000 2.628 114 F HA 0.368 4.895 4.527 -0.001 0.000 0.309 114 F C -2.745 173.082 175.800 0.044 0.000 1.108 114 F CA -2.453 55.581 58.000 0.057 0.000 0.971 114 F CB 2.115 41.146 39.000 0.051 0.000 1.279 114 F HN 0.137 nan 8.300 nan 0.000 0.441 115 P HA 0.076 nan 4.420 nan 0.000 0.267 115 P C 0.685 177.929 177.300 -0.093 0.000 1.205 115 P CA 0.052 62.997 63.100 -0.258 0.000 0.765 115 P CB 0.722 32.204 31.700 -0.364 0.000 0.828 116 L N 5.282 126.516 121.223 0.019 0.000 2.013 116 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 116 L C 1.645 178.542 176.870 0.046 0.000 1.073 116 L CA 2.014 56.894 54.840 0.066 0.000 0.753 116 L CB -1.038 41.071 42.059 0.084 0.000 0.890 116 L HN 0.354 nan 8.230 nan 0.000 0.432 117 L N -0.742 120.490 121.223 0.015 0.000 2.551 117 L HA -0.071 4.269 4.340 -0.001 0.000 0.228 117 L C 1.483 178.349 176.870 -0.006 0.000 1.153 117 L CA 0.379 55.229 54.840 0.016 0.000 0.851 117 L CB -0.574 41.495 42.059 0.017 0.000 0.959 117 L HN 0.318 nan 8.230 nan 0.000 0.451 118 D N -0.211 120.164 120.400 -0.041 0.000 2.355 118 D HA 0.089 4.729 4.640 -0.001 0.000 0.206 118 D C 2.087 178.469 176.300 0.136 0.000 1.010 118 D CA 0.820 54.803 54.000 -0.028 0.000 0.875 118 D CB 0.593 41.250 40.800 -0.238 0.000 0.966 118 D HN 0.242 nan 8.370 nan 0.000 0.512 119 A N 0.513 123.444 122.820 0.186 0.000 1.975 119 A HA 0.421 4.740 4.320 -0.001 0.000 0.215 119 A C 1.244 178.876 177.584 0.079 0.000 1.170 119 A CA 1.227 53.389 52.037 0.207 0.000 0.656 119 A CB 0.216 19.355 19.000 0.231 0.000 0.821 119 A HN 0.253 nan 8.150 nan 0.000 0.449 120 G N -1.891 106.945 108.800 0.060 0.000 2.576 120 G HA2 0.466 4.426 3.960 -0.001 0.000 0.290 120 G HA3 0.466 4.426 3.960 -0.001 0.000 0.290 120 G C -0.511 174.407 174.900 0.030 0.000 1.442 120 G CA 0.105 45.225 45.100 0.033 0.000 0.792 120 G HN 0.516 nan 8.290 nan 0.000 0.491 121 T N -1.605 112.963 114.554 0.022 0.000 2.899 121 T HA 0.650 4.999 4.350 -0.001 0.000 0.284 121 T C 0.251 174.962 174.700 0.018 0.000 1.004 121 T CA -0.239 61.874 62.100 0.021 0.000 1.043 121 T CB 1.287 70.165 68.868 0.017 0.000 1.013 121 T HN 1.218 nan 8.240 nan 0.000 0.518 122 I N -1.769 118.812 120.570 0.019 0.000 3.023 122 I HA 0.808 4.977 4.170 -0.001 0.000 0.312 122 I C -0.399 175.721 176.117 0.005 0.000 1.056 122 I CA -1.259 60.048 61.300 0.012 0.000 1.033 122 I CB 1.477 39.486 38.000 0.016 0.000 1.233 122 I HN 0.684 nan 8.210 nan 0.000 0.462 126 K N 1.948 122.348 120.400 0.001 0.000 2.102 126 K HA 0.751 5.070 4.320 -0.001 0.000 0.244 126 K C -0.550 176.078 176.600 0.047 0.000 1.021 126 K CA -0.667 55.629 56.287 0.016 0.000 0.913 126 K CB 1.869 34.380 32.500 0.018 0.000 1.062 126 K HN 0.641 nan 8.250 nan 0.000 0.485 127 V N 3.566 123.540 119.914 0.099 0.000 2.364 127 V HA 0.079 4.199 4.120 -0.001 0.000 0.272 127 V C 1.117 177.382 176.094 0.285 0.000 1.036 127 V CA -0.202 62.211 62.300 0.188 0.000 0.880 127 V CB 0.617 32.610 31.823 0.283 0.000 0.991 127 V HN 0.707 nan 8.190 nan 0.000 0.460 128 I N 1.980 122.672 120.570 0.204 0.000 3.419 128 I HA 0.636 4.805 4.170 -0.001 0.000 0.286 128 I C 0.803 177.080 176.117 0.267 0.000 1.268 128 I CA 0.644 62.068 61.300 0.207 0.000 1.414 128 I CB 0.208 38.269 38.000 0.101 0.000 1.074 128 I HN 0.662 nan 8.210 nan 0.000 0.457 129 G N 1.685 110.571 108.800 0.144 0.000 2.313 129 G HA2 0.469 4.428 3.960 -0.001 0.000 0.296 129 G HA3 0.469 4.428 3.960 -0.001 0.000 0.296 129 G C -1.699 172.998 174.900 -0.338 0.000 1.356 129 G CA -0.786 44.218 45.100 -0.160 0.000 0.833 129 G HN 0.444 nan 8.290 nan 0.000 0.552 130 R N -0.424 119.775 120.500 -0.502 0.000 2.734 130 R HA 0.806 5.146 4.340 -0.001 0.000 0.271 130 R C -1.380 174.677 176.300 -0.404 0.000 1.021 130 R CA -1.044 54.719 56.100 -0.561 0.000 0.893 130 R CB 1.942 31.567 30.300 -1.125 0.000 1.244 130 R HN 0.912 nan 8.270 nan 0.000 0.464 131 R N 0.509 120.804 120.500 -0.341 0.000 2.628 131 R HA 0.328 4.667 4.340 -0.001 0.000 0.288 131 R C -1.009 175.173 176.300 -0.196 0.000 0.980 131 R CA -0.442 55.528 56.100 -0.217 0.000 0.891 131 R CB 2.225 32.439 30.300 -0.142 0.000 1.188 131 R HN 0.781 nan 8.270 nan 0.000 0.450 132 S N 3.450 119.064 115.700 -0.144 0.000 2.549 132 S HA 0.194 4.664 4.470 -0.001 0.000 0.279 132 S C 0.833 175.392 174.600 -0.068 0.000 1.321 132 S CA -0.444 57.694 58.200 -0.104 0.000 1.054 132 S CB 0.487 63.642 63.200 -0.075 0.000 0.899 132 S HN 0.630 nan 8.310 nan 0.000 0.497 133 L N 4.591 125.785 121.223 -0.047 0.000 2.693 133 L HA 0.364 4.703 4.340 -0.001 0.000 0.235 133 L C 1.365 178.228 176.870 -0.010 0.000 1.127 133 L CA 0.141 54.968 54.840 -0.022 0.000 0.914 133 L CB -0.945 41.112 42.059 -0.004 0.000 1.193 133 L HN 1.015 nan 8.230 nan 0.000 0.502 134 G N 0.482 109.274 108.800 -0.013 0.000 2.693 134 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.226 134 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.226 134 G C -0.356 174.547 174.900 0.005 0.000 1.354 134 G CA -0.628 44.468 45.100 -0.006 0.000 0.873 134 G HN -0.136 nan 8.290 nan 0.000 0.562 135 V N 2.546 122.463 119.914 0.005 0.000 2.479 135 V HA 0.447 4.567 4.120 -0.001 0.000 0.281 135 V C 0.425 176.528 176.094 0.015 0.000 1.031 135 V CA 0.473 62.778 62.300 0.009 0.000 1.038 135 V CB 1.073 32.898 31.823 0.004 0.000 0.981 135 V HN 0.729 nan 8.190 nan 0.000 0.478 136 Q N 3.824 123.638 119.800 0.023 0.000 2.495 136 Q HA 0.534 4.873 4.340 -0.001 0.000 0.287 136 Q C -0.644 175.374 176.000 0.030 0.000 1.078 136 Q CA -1.037 54.791 55.803 0.041 0.000 0.793 136 Q CB 1.942 30.721 28.738 0.069 0.000 1.459 136 Q HN 0.530 nan 8.270 nan 0.000 0.422 137 R N 1.284 121.821 120.500 0.062 0.000 2.537 137 R HA 0.394 4.733 4.340 -0.001 0.000 0.280 137 R C 0.298 176.537 176.300 -0.102 0.000 1.058 137 R CA 0.062 56.150 56.100 -0.020 0.000 1.057 137 R CB -0.322 30.084 30.300 0.177 0.000 0.973 137 R HN 0.612 nan 8.270 nan 0.000 0.438 138 I N -0.790 119.495 120.570 -0.474 0.000 2.689 138 I HA 0.663 4.832 4.170 -0.001 0.000 0.299 138 I C -0.964 174.669 176.117 -0.807 0.000 1.059 138 I CA -1.018 60.056 61.300 -0.376 0.000 1.055 138 I CB 1.916 39.852 38.000 -0.107 0.000 1.243 138 I HN 0.223 nan 8.210 nan 0.000 0.425 139 F N 1.703 121.719 119.950 0.110 0.000 2.626 139 F HA 0.692 5.219 4.527 -0.001 0.000 0.311 139 F C -0.487 175.397 175.800 0.140 0.000 1.088 139 F CA -0.511 57.557 58.000 0.113 0.000 0.949 139 F CB 1.981 41.017 39.000 0.059 0.000 1.322 139 F HN 0.521 nan 8.300 nan 0.000 0.461 140 D N 0.660 121.279 120.400 0.364 0.000 2.643 140 D HA 0.663 5.302 4.640 -0.001 0.000 0.283 140 D C -1.443 174.999 176.300 0.235 0.000 1.242 140 D CA -0.280 53.919 54.000 0.330 0.000 0.863 140 D CB 2.693 43.706 40.800 0.356 0.000 1.382 140 D HN 0.512 nan 8.370 nan 0.000 0.444 141 I N -2.052 118.591 120.570 0.120 0.000 2.785 141 I HA 0.840 5.010 4.170 -0.001 0.000 0.302 141 I C 0.077 176.137 176.117 -0.096 0.000 1.069 141 I CA -1.106 60.107 61.300 -0.144 0.000 1.045 141 I CB 2.376 40.164 38.000 -0.354 0.000 1.236 141 I HN 0.304 nan 8.210 nan 0.000 0.429 142 G N 4.992 113.597 108.800 -0.324 0.000 2.368 142 G HA2 0.698 4.657 3.960 -0.001 0.000 0.320 142 G HA3 0.698 4.657 3.960 -0.001 0.000 0.320 142 G C -1.003 173.802 174.900 -0.158 0.000 1.158 142 G CA -0.667 44.338 45.100 -0.159 0.000 0.912 142 G HN 0.564 nan 8.290 nan 0.000 0.456 143 L N 3.453 124.674 121.223 -0.004 0.000 2.354 143 L HA 0.470 4.809 4.340 -0.001 0.000 0.269 143 L C -1.367 175.598 176.870 0.158 0.000 1.005 143 L CA -2.087 52.780 54.840 0.046 0.000 0.819 143 L CB 3.221 45.347 42.059 0.112 0.000 1.311 143 L HN 0.386 nan 8.230 nan 0.000 0.423 144 P HA 0.028 nan 4.420 nan 0.000 0.230 144 P C 0.285 177.651 177.300 0.110 0.000 1.168 144 P CA 0.769 63.940 63.100 0.118 0.000 0.793 144 P CB 0.873 32.601 31.700 0.047 0.000 0.851 145 Q N -0.163 119.699 119.800 0.104 0.000 3.074 145 Q HA 0.145 4.485 4.340 -0.001 0.000 0.231 145 Q C 0.124 176.088 176.000 -0.059 0.000 1.167 145 Q CA -0.555 55.282 55.803 0.057 0.000 0.313 145 Q CB -0.212 28.634 28.738 0.180 0.000 5.795 145 Q HN 0.063 nan 8.270 nan 0.000 0.323 146 D N 1.431 121.885 120.400 0.090 0.000 2.414 146 D HA 0.023 4.662 4.640 -0.001 0.000 0.242 146 D C -0.446 175.856 176.300 0.004 0.000 1.129 146 D CA 0.395 54.382 54.000 -0.021 0.000 0.885 146 D CB 0.502 41.388 40.800 0.144 0.000 1.198 146 D HN 0.310 nan 8.370 nan 0.000 0.437 147 H N 1.987 121.094 119.070 0.062 0.000 2.680 147 H HA 0.193 4.749 4.556 -0.000 0.000 0.224 147 H C -0.147 175.189 175.328 0.013 0.000 1.866 147 H CA -0.535 55.546 56.048 0.055 0.000 1.302 147 H CB -0.768 29.011 29.762 0.027 0.000 1.709 147 H HN 0.396 nan 8.280 nan 0.000 0.537 148 N N 0.292 119.068 118.700 0.127 0.000 2.708 148 N HA 0.525 5.265 4.740 -0.001 0.000 0.257 148 N C -1.203 174.345 175.510 0.063 0.000 1.373 148 N CA -0.910 52.105 53.050 -0.058 0.000 0.843 148 N CB 1.957 40.400 38.487 -0.074 0.000 1.503 148 N HN 0.025 nan 8.380 nan 0.000 0.504 149 F N -2.204 117.752 119.950 0.009 0.000 2.719 149 F HA 0.539 5.065 4.527 -0.001 0.000 0.309 149 F C -1.787 174.046 175.800 0.055 0.000 1.138 149 F CA -1.379 56.632 58.000 0.017 0.000 0.943 149 F CB 1.054 40.061 39.000 0.012 0.000 1.304 149 F HN 0.267 nan 8.300 nan 0.000 0.445 150 L N 3.712 125.116 121.223 0.302 0.000 2.319 150 L HA 0.407 4.747 4.340 -0.001 0.000 0.280 150 L C 0.051 177.084 176.870 0.272 0.000 1.099 150 L CA -0.287 54.678 54.840 0.209 0.000 0.828 150 L CB 1.035 43.191 42.059 0.162 0.000 1.150 150 L HN 0.654 nan 8.230 nan 0.000 0.442 151 L N 2.481 123.826 121.223 0.204 0.000 2.439 151 L HA 0.283 4.622 4.340 -0.001 0.000 0.261 151 L C 1.502 178.450 176.870 0.129 0.000 1.153 151 L CA -0.368 54.593 54.840 0.201 0.000 0.808 151 L CB 1.057 43.230 42.059 0.189 0.000 1.126 151 L HN 0.730 nan 8.230 nan 0.000 0.460 152 A N 1.644 124.531 122.820 0.112 0.000 2.121 152 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 152 A C 1.533 179.148 177.584 0.051 0.000 1.154 152 A CA 1.474 53.554 52.037 0.072 0.000 0.679 152 A CB -0.676 18.364 19.000 0.067 0.000 0.795 152 A HN 0.911 nan 8.150 nan 0.000 0.458 153 N N -1.255 117.478 118.700 0.055 0.000 2.398 153 N HA 0.232 4.972 4.740 -0.001 0.000 0.188 153 N C 1.005 176.530 175.510 0.024 0.000 1.122 153 N CA 1.174 54.243 53.050 0.032 0.000 0.866 153 N CB -0.170 38.332 38.487 0.024 0.000 0.970 153 N HN 0.671 nan 8.380 nan 0.000 0.462 154 G N -1.311 107.511 108.800 0.036 0.000 2.213 154 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.236 154 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.236 154 G C 0.277 175.201 174.900 0.040 0.000 0.991 154 G CA 0.151 45.268 45.100 0.028 0.000 0.629 154 G HN 0.804 nan 8.290 nan 0.000 0.517 155 A N -0.023 122.831 122.820 0.056 0.000 2.332 155 A HA 0.722 5.042 4.320 -0.001 0.000 0.258 155 A C 0.281 177.961 177.584 0.159 0.000 1.087 155 A CA 0.129 52.224 52.037 0.097 0.000 0.802 155 A CB 0.348 19.378 19.000 0.052 0.000 1.042 155 A HN 0.801 nan 8.150 nan 0.000 0.489 156 I N 1.496 122.169 120.570 0.171 0.000 2.354 156 I HA 0.438 4.608 4.170 -0.001 0.000 0.286 156 I C 0.598 176.686 176.117 -0.049 0.000 1.007 156 I CA -0.111 61.216 61.300 0.045 0.000 1.167 156 I CB 1.416 39.427 38.000 0.018 0.000 1.320 156 I HN 0.698 nan 8.210 nan 0.000 0.458 157 A N 5.359 127.964 122.820 -0.358 0.000 2.293 157 A HA 0.923 5.243 4.320 -0.001 0.000 0.302 157 A C -0.220 176.910 177.584 -0.756 0.000 1.119 157 A CA -0.263 51.260 52.037 -0.857 0.000 0.823 157 A CB 1.056 19.515 19.000 -0.901 0.000 1.097 157 A HN 0.807 nan 8.150 nan 0.000 0.491 158 A N 1.647 124.094 122.820 -0.621 0.000 2.587 158 A HA 0.822 5.141 4.320 -0.001 0.000 0.293 158 A C -0.745 176.604 177.584 -0.391 0.000 1.087 158 A CA -0.454 51.352 52.037 -0.384 0.000 0.692 158 A CB 1.373 20.221 19.000 -0.253 0.000 1.291 158 A HN 1.478 nan 8.150 nan 0.000 0.407 159 N N 0.000 118.590 118.700 -0.183 0.000 1.763 159 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 159 N CA 0.000 52.935 53.050 -0.191 0.000 0.885 159 N CB 0.000 38.421 38.487 -0.110 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667