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 1j7v_1_L DATA FIRST_RESID 11 DATA SEQUENCE ScTHFPGNLP NMLRDLRDAF SRVKTFFQMK DQLDNLLLKE SLLEDFKGYL DATA SEQUENCE GcQALSEMIQ FYLEEVMPQA ENQDPDIKAH VNSLGENLKT LRLRLRRcHR DATA SEQUENCE FLPcENKSKA VEQVKNAFNK LQEKGIYKAM SEFDIFINYI EAYMTMKIRN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.568 174.600 -0.054 0.000 1.055 11 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 11 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 12 c N 2.422 120.986 118.600 -0.061 0.000 2.607 12 c HA 0.714 5.250 4.570 -0.056 0.000 0.350 12 c C 0.775 174.845 174.090 -0.034 0.000 1.101 12 c CA 0.421 56.680 56.329 -0.116 0.000 1.282 12 c CB 0.027 42.421 42.510 -0.193 0.000 1.825 12 c HN 1.040 nan 8.230 nan 0.000 0.460 13 T N 2.361 116.917 114.554 0.003 0.000 3.535 13 T HA 0.126 4.442 4.350 -0.056 0.000 0.238 13 T C 1.187 176.006 174.700 0.198 0.000 0.909 13 T CA 0.748 62.912 62.100 0.106 0.000 0.928 13 T CB -1.004 67.926 68.868 0.104 0.000 1.134 13 T HN 1.826 nan 8.240 nan 0.000 0.627 14 H N 1.378 120.433 119.070 -0.025 0.000 2.518 14 H HA -0.272 4.248 4.556 -0.060 0.000 0.320 14 H C -0.302 175.131 175.328 0.174 0.000 1.041 14 H CA 0.870 56.944 56.048 0.044 0.000 1.129 14 H CB -2.804 27.006 29.762 0.080 0.000 1.453 14 H HN 0.760 nan 8.280 nan 0.000 0.399 15 F N -2.291 117.637 119.950 -0.037 0.000 2.184 15 F HA -0.211 4.279 4.527 -0.062 0.000 0.319 15 F C -1.374 174.278 175.800 -0.247 0.000 1.088 15 F CA -0.018 57.915 58.000 -0.110 0.000 1.118 15 F CB -0.400 38.628 39.000 0.047 0.000 1.600 15 F HN 0.341 nan 8.300 nan 0.000 0.769 16 P HA 0.203 nan 4.420 nan 0.000 0.214 16 P C 0.342 177.602 177.300 -0.067 0.000 1.152 16 P CA 1.253 64.327 63.100 -0.043 0.000 0.874 16 P CB 0.640 32.343 31.700 0.006 0.000 0.782 17 G N 0.038 108.803 108.800 -0.059 0.000 2.509 17 G HA2 0.028 3.954 3.960 -0.056 0.000 0.216 17 G HA3 0.028 3.954 3.960 -0.056 0.000 0.216 17 G C -0.744 174.098 174.900 -0.097 0.000 3.092 17 G CA -0.323 44.701 45.100 -0.126 0.000 0.700 17 G HN 0.249 nan 8.290 nan 0.000 0.451 18 N N 1.550 120.162 118.700 -0.146 0.000 2.129 18 N HA 0.090 4.797 4.740 -0.056 0.000 0.222 18 N C 1.585 177.004 175.510 -0.152 0.000 1.303 18 N CA -0.302 52.700 53.050 -0.080 0.000 0.897 18 N CB 0.458 38.961 38.487 0.025 0.000 1.093 18 N HN 0.377 nan 8.380 nan 0.000 0.501 19 L N 2.079 123.114 121.223 -0.314 0.000 2.005 19 L HA 0.025 4.331 4.340 -0.056 0.000 0.207 19 L C -0.672 176.070 176.870 -0.213 0.000 1.072 19 L CA 1.195 55.820 54.840 -0.358 0.000 0.744 19 L CB -1.636 40.047 42.059 -0.627 0.000 0.895 19 L HN 0.132 nan 8.230 nan 0.000 0.433 20 P HA -0.288 nan 4.420 nan 0.000 0.218 20 P C 0.968 178.219 177.300 -0.082 0.000 1.165 20 P CA 2.411 65.445 63.100 -0.111 0.000 0.922 20 P CB -0.209 31.438 31.700 -0.088 0.000 0.794 21 N N -0.741 117.916 118.700 -0.072 0.000 2.223 21 N HA -0.127 4.580 4.740 -0.056 0.000 0.185 21 N C 1.978 177.458 175.510 -0.049 0.000 1.016 21 N CA 1.399 54.419 53.050 -0.049 0.000 0.863 21 N CB -0.635 37.829 38.487 -0.039 0.000 0.983 21 N HN 0.087 nan 8.380 nan 0.000 0.429 22 M N -0.518 119.041 119.600 -0.068 0.000 2.296 22 M HA -0.068 4.378 4.480 -0.056 0.000 0.265 22 M C 1.702 177.969 176.300 -0.055 0.000 1.064 22 M CA 0.908 56.173 55.300 -0.059 0.000 1.109 22 M CB -0.134 32.422 32.600 -0.075 0.000 1.396 22 M HN 0.240 nan 8.290 nan 0.000 0.430 23 L N -0.631 120.551 121.223 -0.068 0.000 2.131 23 L HA -0.127 4.179 4.340 -0.056 0.000 0.206 23 L C 2.680 179.532 176.870 -0.030 0.000 1.087 23 L CA 0.930 55.739 54.840 -0.053 0.000 0.767 23 L CB -0.502 41.521 42.059 -0.060 0.000 0.917 23 L HN 0.281 nan 8.230 nan 0.000 0.441 24 R N 0.340 120.823 120.500 -0.029 0.000 2.081 24 R HA -0.193 4.114 4.340 -0.056 0.000 0.235 24 R C 1.794 178.091 176.300 -0.005 0.000 1.131 24 R CA 1.902 57.994 56.100 -0.013 0.000 0.960 24 R CB -0.103 30.187 30.300 -0.017 0.000 0.856 24 R HN 0.257 nan 8.270 nan 0.000 0.436 25 D N 0.490 120.883 120.400 -0.011 0.000 2.144 25 D HA -0.173 4.434 4.640 -0.056 0.000 0.199 25 D C 1.779 178.082 176.300 0.006 0.000 0.984 25 D CA 0.868 54.865 54.000 -0.004 0.000 0.834 25 D CB -0.137 40.657 40.800 -0.009 0.000 0.955 25 D HN 0.171 nan 8.370 nan 0.000 0.465 26 L N 0.754 121.976 121.223 -0.001 0.000 1.994 26 L HA -0.105 4.202 4.340 -0.056 0.000 0.208 26 L C 2.287 179.183 176.870 0.044 0.000 1.071 26 L CA 1.602 56.444 54.840 0.004 0.000 0.745 26 L CB -0.127 41.916 42.059 -0.026 0.000 0.892 26 L HN -0.120 nan 8.230 nan 0.000 0.431 27 R N -0.548 119.979 120.500 0.045 0.000 2.073 27 R HA -0.159 4.147 4.340 -0.056 0.000 0.234 27 R C 1.999 178.370 176.300 0.119 0.000 1.134 27 R CA 1.591 57.756 56.100 0.107 0.000 0.952 27 R CB -0.693 29.650 30.300 0.072 0.000 0.850 27 R HN 0.466 nan 8.270 nan 0.000 0.433 28 D N 0.592 121.025 120.400 0.055 0.000 2.149 28 D HA -0.155 4.451 4.640 -0.056 0.000 0.198 28 D C 1.740 178.055 176.300 0.024 0.000 0.990 28 D CA 1.522 55.537 54.000 0.025 0.000 0.839 28 D CB -0.040 40.763 40.800 0.006 0.000 0.948 28 D HN 0.275 nan 8.370 nan 0.000 0.460 29 A N 0.215 123.065 122.820 0.049 0.000 2.014 29 A HA -0.133 4.153 4.320 -0.056 0.000 0.218 29 A C 1.920 179.567 177.584 0.105 0.000 1.163 29 A CA 0.621 52.690 52.037 0.052 0.000 0.652 29 A CB -0.582 18.449 19.000 0.051 0.000 0.808 29 A HN 0.218 nan 8.150 nan 0.000 0.449 30 F N 1.938 121.875 119.950 -0.023 0.000 2.149 30 F HA -0.100 4.394 4.527 -0.054 0.000 0.294 30 F C 2.649 178.462 175.800 0.022 0.000 1.095 30 F CA 1.626 59.621 58.000 -0.008 0.000 1.276 30 F CB -0.748 38.235 39.000 -0.029 0.000 1.023 30 F HN 0.289 nan 8.300 nan 0.000 0.480 31 S N 0.506 116.051 115.700 -0.257 0.000 2.441 31 S HA -0.280 4.156 4.470 -0.056 0.000 0.242 31 S C 1.929 176.359 174.600 -0.282 0.000 1.018 31 S CA 1.385 59.379 58.200 -0.345 0.000 0.988 31 S CB -0.928 62.190 63.200 -0.136 0.000 0.778 31 S HN 0.558 nan 8.310 nan 0.000 0.498 32 R N 0.520 120.893 120.500 -0.212 0.000 2.323 32 R HA 0.167 4.473 4.340 -0.056 0.000 0.198 32 R C 1.255 177.466 176.300 -0.149 0.000 0.988 32 R CA 0.867 56.842 56.100 -0.208 0.000 1.041 32 R CB 0.069 30.210 30.300 -0.265 0.000 0.926 32 R HN 0.625 nan 8.270 nan 0.000 0.476 33 V N -4.789 115.047 119.914 -0.130 0.000 3.392 33 V HA 0.164 4.251 4.120 -0.056 0.000 0.285 33 V C 1.639 177.768 176.094 0.058 0.000 1.582 33 V CA -0.422 61.924 62.300 0.076 0.000 1.034 33 V CB 0.276 32.340 31.823 0.401 0.000 0.846 33 V HN -0.031 nan 8.190 nan 0.000 0.431 34 K N 1.793 121.925 120.400 -0.447 0.000 1.977 34 K HA -0.209 4.077 4.320 -0.056 0.000 0.218 34 K C 2.104 178.670 176.600 -0.056 0.000 1.051 34 K CA 2.861 58.821 56.287 -0.544 0.000 0.953 34 K CB -0.625 31.465 32.500 -0.683 0.000 0.727 34 K HN 0.497 nan 8.250 nan 0.000 0.445 35 T N 1.042 115.564 114.554 -0.053 0.000 2.635 35 T HA -0.215 4.102 4.350 -0.056 0.000 0.267 35 T C 1.481 176.205 174.700 0.040 0.000 1.040 35 T CA 1.775 63.877 62.100 0.003 0.000 1.156 35 T CB -0.542 68.318 68.868 -0.012 0.000 0.863 35 T HN 0.320 nan 8.240 nan 0.000 0.430 36 F N 1.191 121.073 119.950 -0.113 0.000 2.015 36 F HA -0.234 4.259 4.527 -0.056 0.000 0.297 36 F C 1.865 177.541 175.800 -0.207 0.000 1.141 36 F CA 1.748 59.616 58.000 -0.219 0.000 1.192 36 F CB -0.563 38.200 39.000 -0.396 0.000 0.957 36 F HN 0.118 nan 8.300 nan 0.000 0.491 37 F N 0.396 120.550 119.950 0.340 0.000 2.216 37 F HA -0.189 4.305 4.527 -0.054 0.000 0.300 37 F C 2.507 178.372 175.800 0.109 0.000 1.085 37 F CA 1.526 59.668 58.000 0.237 0.000 1.326 37 F CB -0.972 38.206 39.000 0.297 0.000 1.027 37 F HN 0.133 nan 8.300 nan 0.000 0.497 38 Q N -0.683 119.271 119.800 0.258 0.000 2.230 38 Q HA -0.122 4.185 4.340 -0.056 0.000 0.202 38 Q C 2.257 178.293 176.000 0.061 0.000 0.963 38 Q CA 1.043 56.941 55.803 0.158 0.000 0.866 38 Q CB -0.198 28.625 28.738 0.141 0.000 0.931 38 Q HN 0.484 nan 8.270 nan 0.000 0.452 39 M N 0.277 119.873 119.600 -0.007 0.000 2.156 39 M HA -0.140 4.306 4.480 -0.056 0.000 0.264 39 M C 2.163 178.413 176.300 -0.082 0.000 1.067 39 M CA 1.188 56.450 55.300 -0.063 0.000 1.131 39 M CB -0.019 32.507 32.600 -0.125 0.000 1.368 39 M HN -0.080 nan 8.290 nan 0.000 0.416 40 K N 0.830 121.151 120.400 -0.132 0.000 2.097 40 K HA -0.156 4.131 4.320 -0.056 0.000 0.206 40 K C 0.156 176.754 176.600 -0.004 0.000 1.049 40 K CA 1.193 57.408 56.287 -0.120 0.000 0.933 40 K CB -0.180 32.204 32.500 -0.192 0.000 0.717 40 K HN 0.057 nan 8.250 nan 0.000 0.442 41 D N 0.868 121.303 120.400 0.058 0.000 2.422 41 D HA 0.032 4.638 4.640 -0.056 0.000 0.227 41 D C -0.359 175.971 176.300 0.049 0.000 1.190 41 D CA 0.036 54.083 54.000 0.079 0.000 0.905 41 D CB 0.581 41.458 40.800 0.129 0.000 1.034 41 D HN 0.087 nan 8.370 nan 0.000 0.507 42 Q N 2.907 122.726 119.800 0.031 0.000 2.217 42 Q HA 0.165 4.472 4.340 -0.056 0.000 0.226 42 Q C -0.525 175.489 176.000 0.024 0.000 0.875 42 Q CA -0.256 55.560 55.803 0.021 0.000 0.974 42 Q CB 0.384 29.127 28.738 0.007 0.000 1.079 42 Q HN 0.432 nan 8.270 nan 0.000 0.463 43 L N 0.371 121.614 121.223 0.033 0.000 2.334 43 L HA 0.288 4.594 4.340 -0.056 0.000 0.273 43 L C 0.719 177.607 176.870 0.031 0.000 1.013 43 L CA 0.035 54.893 54.840 0.030 0.000 0.816 43 L CB 1.553 43.632 42.059 0.033 0.000 1.278 43 L HN -0.069 nan 8.230 nan 0.000 0.431 44 D N 0.249 120.663 120.400 0.024 0.000 2.462 44 D HA 0.079 4.685 4.640 -0.056 0.000 0.221 44 D C -0.273 176.039 176.300 0.020 0.000 1.173 44 D CA 0.028 54.042 54.000 0.023 0.000 0.831 44 D CB 0.264 41.075 40.800 0.018 0.000 1.001 44 D HN 0.577 nan 8.370 nan 0.000 0.499 45 N N 1.131 119.842 118.700 0.019 0.000 2.509 45 N HA 0.156 4.862 4.740 -0.056 0.000 0.287 45 N C -0.256 175.263 175.510 0.016 0.000 1.121 45 N CA -0.584 52.474 53.050 0.014 0.000 0.977 45 N CB 2.252 40.746 38.487 0.011 0.000 1.167 45 N HN -0.063 nan 8.380 nan 0.000 0.476 46 L N 1.552 122.779 121.223 0.008 0.000 2.305 46 L HA 0.243 4.549 4.340 -0.056 0.000 0.281 46 L C 0.831 177.702 176.870 0.000 0.000 1.085 46 L CA -0.218 54.625 54.840 0.005 0.000 0.813 46 L CB 0.562 42.618 42.059 -0.005 0.000 1.157 46 L HN 0.744 nan 8.230 nan 0.000 0.436 47 L N 4.082 125.309 121.223 0.007 0.000 2.189 47 L HA 0.203 4.510 4.340 -0.056 0.000 0.199 47 L C 0.776 177.633 176.870 -0.021 0.000 1.074 47 L CA 0.135 54.976 54.840 0.001 0.000 0.783 47 L CB 0.166 42.241 42.059 0.027 0.000 0.955 47 L HN 0.542 nan 8.230 nan 0.000 0.460 48 L N 3.241 124.455 121.223 -0.015 0.000 2.388 48 L HA 0.038 4.344 4.340 -0.056 0.000 0.252 48 L C 0.082 176.909 176.870 -0.072 0.000 1.357 48 L CA -0.204 54.606 54.840 -0.049 0.000 1.214 48 L CB -0.675 41.362 42.059 -0.037 0.000 1.392 48 L HN 0.159 nan 8.230 nan 0.000 0.432 49 K N 1.573 121.931 120.400 -0.069 0.000 2.542 49 K HA -0.138 4.149 4.320 -0.056 0.000 0.276 49 K C 1.195 177.742 176.600 -0.088 0.000 0.963 49 K CA 0.177 56.425 56.287 -0.065 0.000 0.975 49 K CB 0.690 33.155 32.500 -0.058 0.000 0.901 49 K HN 0.405 nan 8.250 nan 0.000 0.506 50 E N 1.619 121.776 120.200 -0.072 0.000 2.396 50 E HA -0.191 4.126 4.350 -0.056 0.000 0.200 50 E C 1.295 177.843 176.600 -0.086 0.000 1.023 50 E CA 1.112 57.464 56.400 -0.080 0.000 0.857 50 E CB 0.255 29.924 29.700 -0.052 0.000 0.775 50 E HN 0.612 nan 8.360 nan 0.000 0.525 51 S N 0.282 115.936 115.700 -0.077 0.000 2.382 51 S HA -0.184 4.252 4.470 -0.056 0.000 0.228 51 S C 2.002 176.551 174.600 -0.085 0.000 1.027 51 S CA 0.817 58.978 58.200 -0.065 0.000 0.991 51 S CB -0.340 62.828 63.200 -0.055 0.000 0.823 51 S HN 0.296 nan 8.310 nan 0.000 0.469 52 L N 1.072 122.210 121.223 -0.140 0.000 2.017 52 L HA 0.093 4.399 4.340 -0.056 0.000 0.208 52 L C 2.350 179.015 176.870 -0.342 0.000 1.073 52 L CA 1.629 56.337 54.840 -0.220 0.000 0.745 52 L CB -1.035 40.834 42.059 -0.316 0.000 0.894 52 L HN 0.436 nan 8.230 nan 0.000 0.432 53 L N -0.512 120.508 121.223 -0.339 0.000 2.042 53 L HA -0.184 4.122 4.340 -0.056 0.000 0.210 53 L C 2.350 179.194 176.870 -0.043 0.000 1.076 53 L CA 1.736 56.420 54.840 -0.260 0.000 0.749 53 L CB -0.790 41.171 42.059 -0.163 0.000 0.893 53 L HN 0.300 nan 8.230 nan 0.000 0.432 54 E N -0.418 119.762 120.200 -0.032 0.000 2.204 54 E HA -0.175 4.142 4.350 -0.056 0.000 0.194 54 E C 1.846 178.472 176.600 0.044 0.000 0.989 54 E CA 1.115 57.522 56.400 0.011 0.000 0.824 54 E CB -0.271 29.424 29.700 -0.008 0.000 0.756 54 E HN 0.587 nan 8.360 nan 0.000 0.477 55 D N -0.347 120.095 120.400 0.069 0.000 2.137 55 D HA -0.063 4.544 4.640 -0.056 0.000 0.202 55 D C 1.495 177.927 176.300 0.221 0.000 0.970 55 D CA 0.478 54.540 54.000 0.102 0.000 0.837 55 D CB -0.162 40.713 40.800 0.125 0.000 0.981 55 D HN 0.056 nan 8.370 nan 0.000 0.475 56 F N 1.205 121.143 119.950 -0.021 0.000 2.161 56 F HA -0.052 4.443 4.527 -0.053 0.000 0.300 56 F C 1.821 177.624 175.800 0.005 0.000 1.089 56 F CA 1.049 59.049 58.000 0.001 0.000 1.282 56 F CB -0.436 38.572 39.000 0.014 0.000 1.010 56 F HN -0.072 nan 8.300 nan 0.000 0.485 57 K N -0.251 120.270 120.400 0.202 0.000 2.504 57 K HA 0.228 4.515 4.320 -0.056 0.000 0.199 57 K C 0.934 177.583 176.600 0.082 0.000 1.028 57 K CA 0.059 56.415 56.287 0.115 0.000 1.164 57 K CB -0.219 32.333 32.500 0.087 0.000 0.877 57 K HN 0.199 nan 8.250 nan 0.000 0.508 58 G N -0.219 108.618 108.800 0.062 0.000 2.597 58 G HA2 0.188 4.115 3.960 -0.056 0.000 0.317 58 G HA3 0.188 4.115 3.960 -0.056 0.000 0.317 58 G C 0.148 175.061 174.900 0.022 0.000 1.230 58 G CA -0.753 44.349 45.100 0.003 0.000 0.996 58 G HN 0.286 nan 8.290 nan 0.000 0.490 59 Y N -1.354 118.955 120.300 0.015 0.000 2.578 59 Y HA 0.303 4.829 4.550 -0.041 0.000 0.297 59 Y C 1.378 177.278 175.900 0.000 0.000 1.176 59 Y CA -0.051 58.050 58.100 0.002 0.000 1.315 59 Y CB -0.127 38.333 38.460 0.000 0.000 1.031 59 Y HN 0.116 nan 8.280 nan 0.000 0.524 60 L N 0.699 121.819 121.223 -0.171 0.000 2.640 60 L HA 0.377 4.684 4.340 -0.056 0.000 0.230 60 L C 2.380 179.208 176.870 -0.070 0.000 1.123 60 L CA 0.549 55.322 54.840 -0.111 0.000 0.900 60 L CB -0.546 41.402 42.059 -0.184 0.000 1.146 60 L HN 0.400 nan 8.230 nan 0.000 0.484 61 G N -0.276 108.490 108.800 -0.056 0.000 2.649 61 G HA2 -0.422 3.505 3.960 -0.056 0.000 0.220 61 G HA3 -0.422 3.505 3.960 -0.056 0.000 0.220 61 G C 1.869 176.658 174.900 -0.185 0.000 1.189 61 G CA 1.382 46.431 45.100 -0.086 0.000 0.777 61 G HN 0.492 nan 8.290 nan 0.000 0.602 62 c N -0.445 118.087 118.600 -0.112 0.000 2.393 62 c HA -0.123 4.413 4.570 -0.056 0.000 0.276 62 c C 2.847 176.871 174.090 -0.111 0.000 1.215 62 c CA 1.961 58.226 56.329 -0.107 0.000 1.743 62 c CB -0.908 41.575 42.510 -0.044 0.000 2.044 62 c HN 0.545 nan 8.230 nan 0.000 0.464 63 Q N 0.536 120.294 119.800 -0.070 0.000 2.226 63 Q HA -0.010 4.297 4.340 -0.056 0.000 0.204 63 Q C 2.127 178.089 176.000 -0.064 0.000 0.975 63 Q CA 2.113 57.887 55.803 -0.049 0.000 0.866 63 Q CB -0.433 28.290 28.738 -0.025 0.000 0.915 63 Q HN 0.759 nan 8.270 nan 0.000 0.440 64 A N -0.330 122.428 122.820 -0.103 0.000 1.873 64 A HA -0.108 4.178 4.320 -0.056 0.000 0.215 64 A C 1.863 179.337 177.584 -0.185 0.000 1.186 64 A CA 1.284 53.284 52.037 -0.063 0.000 0.616 64 A CB -0.695 18.324 19.000 0.032 0.000 0.823 64 A HN 0.431 nan 8.150 nan 0.000 0.442 65 L N 0.155 121.069 121.223 -0.516 0.000 2.093 65 L HA -0.048 4.259 4.340 -0.056 0.000 0.208 65 L C 2.420 179.217 176.870 -0.121 0.000 1.085 65 L CA 2.376 56.909 54.840 -0.511 0.000 0.755 65 L CB -0.908 40.817 42.059 -0.556 0.000 0.904 65 L HN 0.312 nan 8.230 nan 0.000 0.435 66 S N -0.599 115.055 115.700 -0.077 0.000 2.371 66 S HA -0.121 4.316 4.470 -0.056 0.000 0.224 66 S C 1.727 176.351 174.600 0.040 0.000 1.029 66 S CA 1.101 59.299 58.200 -0.003 0.000 0.978 66 S CB -0.155 63.042 63.200 -0.005 0.000 0.833 66 S HN 0.530 nan 8.310 nan 0.000 0.466 67 E N 0.812 121.033 120.200 0.034 0.000 2.047 67 E HA -0.085 4.232 4.350 -0.056 0.000 0.191 67 E C 2.071 178.749 176.600 0.130 0.000 0.987 67 E CA 0.924 57.362 56.400 0.063 0.000 0.799 67 E CB -0.169 29.549 29.700 0.029 0.000 0.752 67 E HN 0.345 nan 8.360 nan 0.000 0.449 68 M N 0.472 120.171 119.600 0.165 0.000 2.086 68 M HA -0.140 4.307 4.480 -0.056 0.000 0.261 68 M C 2.414 178.917 176.300 0.338 0.000 1.067 68 M CA 1.337 56.804 55.300 0.278 0.000 1.116 68 M CB -0.821 32.012 32.600 0.388 0.000 1.348 68 M HN 0.142 nan 8.290 nan 0.000 0.407 69 I N -0.273 120.446 120.570 0.248 0.000 2.264 69 I HA -0.308 3.828 4.170 -0.056 0.000 0.248 69 I C 2.608 178.834 176.117 0.181 0.000 1.111 69 I CA 1.089 62.517 61.300 0.215 0.000 1.382 69 I CB -0.476 37.597 38.000 0.123 0.000 1.060 69 I HN 0.331 nan 8.210 nan 0.000 0.418 70 Q N 0.046 119.936 119.800 0.150 0.000 2.119 70 Q HA -0.181 4.125 4.340 -0.056 0.000 0.201 70 Q C 2.096 178.175 176.000 0.132 0.000 0.972 70 Q CA 1.503 57.375 55.803 0.116 0.000 0.847 70 Q CB -0.468 28.326 28.738 0.095 0.000 0.903 70 Q HN 0.465 nan 8.270 nan 0.000 0.433 71 F N 0.287 120.234 119.950 -0.004 0.000 2.095 71 F HA -0.276 4.218 4.527 -0.056 0.000 0.298 71 F C 1.816 177.547 175.800 -0.116 0.000 1.104 71 F CA 1.410 59.358 58.000 -0.087 0.000 1.232 71 F CB -0.614 38.290 39.000 -0.159 0.000 0.987 71 F HN 0.033 nan 8.300 nan 0.000 0.475 72 Y N 0.295 120.483 120.300 -0.188 0.000 2.163 72 Y HA -0.141 4.374 4.550 -0.057 0.000 0.288 72 Y C 2.415 178.196 175.900 -0.198 0.000 1.136 72 Y CA 1.778 59.704 58.100 -0.290 0.000 1.147 72 Y CB -0.794 37.590 38.460 -0.126 0.000 0.987 72 Y HN 0.046 nan 8.280 nan 0.000 0.509 73 L N -0.709 120.554 121.223 0.066 0.000 2.217 73 L HA -0.148 4.158 4.340 -0.056 0.000 0.211 73 L C 1.920 178.784 176.870 -0.011 0.000 1.107 73 L CA 1.326 56.183 54.840 0.027 0.000 0.783 73 L CB -0.228 41.856 42.059 0.042 0.000 0.919 73 L HN 0.278 nan 8.230 nan 0.000 0.442 74 E N -0.901 119.278 120.200 -0.035 0.000 2.206 74 E HA -0.032 4.285 4.350 -0.056 0.000 0.195 74 E C 1.663 178.219 176.600 -0.073 0.000 0.935 74 E CA 0.293 56.673 56.400 -0.033 0.000 0.875 74 E CB 0.409 30.111 29.700 0.005 0.000 0.841 74 E HN 0.468 nan 8.360 nan 0.000 0.477 75 E N 0.397 120.493 120.200 -0.172 0.000 2.075 75 E HA -0.016 4.300 4.350 -0.056 0.000 0.193 75 E C 2.225 178.658 176.600 -0.278 0.000 0.950 75 E CA 0.416 56.689 56.400 -0.211 0.000 0.859 75 E CB 0.233 29.799 29.700 -0.222 0.000 0.846 75 E HN -0.070 nan 8.360 nan 0.000 0.467 76 V N 2.236 121.830 119.914 -0.533 0.000 2.214 76 V HA -0.332 3.754 4.120 -0.056 0.000 0.244 76 V C 2.509 178.520 176.094 -0.139 0.000 1.045 76 V CA 2.042 64.115 62.300 -0.377 0.000 0.993 76 V CB -0.669 30.829 31.823 -0.542 0.000 0.633 76 V HN 0.299 nan 8.190 nan 0.000 0.449 77 M N -0.213 119.344 119.600 -0.071 0.000 2.108 77 M HA -0.171 4.276 4.480 -0.056 0.000 0.257 77 M C 0.012 176.304 176.300 -0.014 0.000 1.071 77 M CA 2.413 57.701 55.300 -0.021 0.000 1.093 77 M CB -1.829 30.771 32.600 0.000 0.000 1.345 77 M HN 0.309 nan 8.290 nan 0.000 0.403 78 P HA -0.136 nan 4.420 nan 0.000 0.216 78 P C 1.200 178.497 177.300 -0.005 0.000 1.153 78 P CA 1.256 64.347 63.100 -0.016 0.000 0.848 78 P CB -0.080 31.604 31.700 -0.026 0.000 0.787 79 Q N -1.264 118.527 119.800 -0.015 0.000 2.378 79 Q HA 0.028 4.335 4.340 -0.056 0.000 0.205 79 Q C 2.011 178.036 176.000 0.041 0.000 0.954 79 Q CA 1.020 56.826 55.803 0.006 0.000 0.901 79 Q CB -0.374 28.359 28.738 -0.008 0.000 0.981 79 Q HN 0.175 nan 8.270 nan 0.000 0.483 80 A N 1.353 124.205 122.820 0.054 0.000 1.874 80 A HA -0.151 4.136 4.320 -0.056 0.000 0.214 80 A C 1.730 179.397 177.584 0.137 0.000 1.189 80 A CA 0.961 53.079 52.037 0.134 0.000 0.615 80 A CB -0.213 18.876 19.000 0.147 0.000 0.830 80 A HN 0.261 nan 8.150 nan 0.000 0.443 81 E N 0.184 120.436 120.200 0.087 0.000 2.265 81 E HA -0.178 4.138 4.350 -0.056 0.000 0.196 81 E C 1.774 178.396 176.600 0.036 0.000 0.996 81 E CA 0.722 57.153 56.400 0.051 0.000 0.832 81 E CB -0.190 29.524 29.700 0.025 0.000 0.756 81 E HN 0.594 nan 8.360 nan 0.000 0.491 82 N N 1.442 120.167 118.700 0.041 0.000 2.058 82 N HA -0.198 4.508 4.740 -0.056 0.000 0.191 82 N C 1.753 177.288 175.510 0.042 0.000 1.037 82 N CA 1.444 54.513 53.050 0.033 0.000 0.848 82 N CB 0.085 38.589 38.487 0.029 0.000 1.021 82 N HN 0.269 nan 8.380 nan 0.000 0.422 83 Q N -0.341 119.498 119.800 0.066 0.000 1.993 83 Q HA -0.056 4.250 4.340 -0.056 0.000 0.202 83 Q C -0.367 175.677 176.000 0.073 0.000 0.984 83 Q CA 1.066 56.914 55.803 0.075 0.000 0.837 83 Q CB 0.027 28.829 28.738 0.107 0.000 0.902 83 Q HN 0.407 nan 8.270 nan 0.000 0.423 84 D N 0.371 120.823 120.400 0.088 0.000 2.438 84 D HA 0.128 4.735 4.640 -0.056 0.000 0.257 84 D C -2.053 174.245 176.300 -0.003 0.000 1.148 84 D CA -1.409 52.632 54.000 0.069 0.000 0.902 84 D CB 1.265 42.159 40.800 0.157 0.000 1.062 84 D HN 0.097 nan 8.370 nan 0.000 0.518 85 P HA -0.105 nan 4.420 nan 0.000 0.236 85 P C 0.543 177.780 177.300 -0.106 0.000 1.172 85 P CA 0.493 63.562 63.100 -0.051 0.000 0.759 85 P CB 0.777 32.458 31.700 -0.032 0.000 0.843 86 D N 1.173 121.498 120.400 -0.125 0.000 2.078 86 D HA -0.136 4.470 4.640 -0.056 0.000 0.193 86 D C 1.762 177.869 176.300 -0.321 0.000 0.990 86 D CA 1.367 55.260 54.000 -0.178 0.000 0.827 86 D CB -0.382 40.339 40.800 -0.133 0.000 0.975 86 D HN 0.315 nan 8.370 nan 0.000 0.451 87 I N -0.527 119.781 120.570 -0.438 0.000 3.428 87 I HA 0.040 4.177 4.170 -0.056 0.000 0.286 87 I C 1.741 177.696 176.117 -0.270 0.000 1.287 87 I CA 0.084 61.108 61.300 -0.460 0.000 1.396 87 I CB -0.615 37.017 38.000 -0.614 0.000 1.062 87 I HN -0.250 nan 8.210 nan 0.000 0.471 88 K N 2.177 122.462 120.400 -0.192 0.000 2.259 88 K HA -0.257 4.030 4.320 -0.056 0.000 0.206 88 K C 1.810 178.351 176.600 -0.098 0.000 1.044 88 K CA 1.853 58.083 56.287 -0.096 0.000 0.931 88 K CB -0.228 32.226 32.500 -0.077 0.000 0.726 88 K HN 0.560 nan 8.250 nan 0.000 0.467 89 A N 0.105 122.810 122.820 -0.191 0.000 1.835 89 A HA -0.110 4.176 4.320 -0.056 0.000 0.213 89 A C 1.854 179.409 177.584 -0.047 0.000 1.210 89 A CA 1.373 53.320 52.037 -0.150 0.000 0.605 89 A CB -0.909 17.948 19.000 -0.239 0.000 0.860 89 A HN 0.582 nan 8.150 nan 0.000 0.447 90 H N -0.865 118.184 119.070 -0.035 0.000 2.426 90 H HA -0.103 4.419 4.556 -0.056 0.000 0.298 90 H C 1.963 177.301 175.328 0.017 0.000 1.107 90 H CA 0.980 57.017 56.048 -0.018 0.000 1.298 90 H CB -0.081 29.655 29.762 -0.044 0.000 1.377 90 H HN 0.278 nan 8.280 nan 0.000 0.519 91 V N 1.082 121.072 119.914 0.127 0.000 2.323 91 V HA -0.233 3.854 4.120 -0.056 0.000 0.244 91 V C 2.370 178.500 176.094 0.060 0.000 1.041 91 V CA 1.609 63.977 62.300 0.112 0.000 1.025 91 V CB -0.413 31.483 31.823 0.121 0.000 0.656 91 V HN 0.566 nan 8.190 nan 0.000 0.451 92 N N 0.633 119.355 118.700 0.037 0.000 2.120 92 N HA -0.160 4.546 4.740 -0.056 0.000 0.188 92 N C 1.909 177.436 175.510 0.028 0.000 1.024 92 N CA 1.978 55.041 53.050 0.022 0.000 0.852 92 N CB -0.032 38.459 38.487 0.007 0.000 1.003 92 N HN 0.471 nan 8.380 nan 0.000 0.424 93 S N 0.920 116.646 115.700 0.044 0.000 2.399 93 S HA -0.123 4.314 4.470 -0.056 0.000 0.231 93 S C 1.854 176.477 174.600 0.038 0.000 1.022 93 S CA 0.542 58.769 58.200 0.044 0.000 0.983 93 S CB -0.235 63.004 63.200 0.066 0.000 0.803 93 S HN 0.310 nan 8.310 nan 0.000 0.480 94 L N 2.151 123.402 121.223 0.047 0.000 2.217 94 L HA 0.158 4.464 4.340 -0.056 0.000 0.211 94 L C 2.112 178.985 176.870 0.004 0.000 1.107 94 L CA 1.531 56.392 54.840 0.034 0.000 0.783 94 L CB -1.172 40.921 42.059 0.056 0.000 0.919 94 L HN 0.270 nan 8.230 nan 0.000 0.442 95 G N -0.924 107.880 108.800 0.007 0.000 2.394 95 G HA2 -0.294 3.632 3.960 -0.056 0.000 0.214 95 G HA3 -0.294 3.632 3.960 -0.056 0.000 0.214 95 G C 1.436 176.340 174.900 0.006 0.000 1.176 95 G CA 0.761 45.862 45.100 0.001 0.000 0.786 95 G HN 0.471 nan 8.290 nan 0.000 0.533 96 E N 1.250 121.456 120.200 0.011 0.000 2.077 96 E HA -0.142 4.174 4.350 -0.056 0.000 0.193 96 E C 2.110 178.716 176.600 0.009 0.000 0.989 96 E CA 1.572 57.979 56.400 0.011 0.000 0.800 96 E CB -0.640 29.067 29.700 0.013 0.000 0.746 96 E HN 0.442 nan 8.360 nan 0.000 0.452 97 N N -1.006 117.699 118.700 0.008 0.000 2.289 97 N HA -0.116 4.591 4.740 -0.056 0.000 0.184 97 N C 1.427 176.934 175.510 -0.004 0.000 1.016 97 N CA 1.014 54.066 53.050 0.004 0.000 0.872 97 N CB -0.129 38.362 38.487 0.007 0.000 0.973 97 N HN 0.279 nan 8.380 nan 0.000 0.433 98 L N 0.424 121.642 121.223 -0.008 0.000 2.209 98 L HA 0.136 4.442 4.340 -0.056 0.000 0.207 98 L C 1.547 178.419 176.870 0.004 0.000 1.094 98 L CA 1.577 56.409 54.840 -0.014 0.000 0.790 98 L CB -0.349 41.693 42.059 -0.028 0.000 0.932 98 L HN -0.035 nan 8.230 nan 0.000 0.447 99 K N -1.051 119.355 120.400 0.010 0.000 2.103 99 K HA -0.051 4.236 4.320 -0.056 0.000 0.204 99 K C 1.818 178.429 176.600 0.018 0.000 1.052 99 K CA 1.548 57.846 56.287 0.017 0.000 0.945 99 K CB -0.164 32.346 32.500 0.016 0.000 0.722 99 K HN 0.309 nan 8.250 nan 0.000 0.443 100 T N 1.793 116.355 114.554 0.013 0.000 2.881 100 T HA -0.111 4.205 4.350 -0.056 0.000 0.270 100 T C 1.604 176.315 174.700 0.019 0.000 1.068 100 T CA 0.822 62.931 62.100 0.016 0.000 1.131 100 T CB -0.070 68.804 68.868 0.011 0.000 0.871 100 T HN 0.089 nan 8.240 nan 0.000 0.479 101 L N 1.293 122.522 121.223 0.010 0.000 2.023 101 L HA 0.165 4.471 4.340 -0.056 0.000 0.205 101 L C 2.467 179.351 176.870 0.023 0.000 1.073 101 L CA 1.703 56.545 54.840 0.003 0.000 0.745 101 L CB -0.599 41.452 42.059 -0.014 0.000 0.900 101 L HN 0.004 nan 8.230 nan 0.000 0.435 102 R N -0.474 120.043 120.500 0.028 0.000 2.080 102 R HA -0.180 4.126 4.340 -0.056 0.000 0.236 102 R C 2.326 178.658 176.300 0.054 0.000 1.137 102 R CA 2.174 58.300 56.100 0.043 0.000 0.943 102 R CB -0.520 29.804 30.300 0.039 0.000 0.846 102 R HN 0.455 nan 8.270 nan 0.000 0.431 103 L N 0.262 121.511 121.223 0.044 0.000 1.963 103 L HA -0.266 4.040 4.340 -0.056 0.000 0.220 103 L C 2.731 179.637 176.870 0.059 0.000 1.076 103 L CA 1.767 56.632 54.840 0.042 0.000 0.772 103 L CB -0.567 41.511 42.059 0.031 0.000 0.892 103 L HN 0.222 nan 8.230 nan 0.000 0.435 104 R N 0.124 120.676 120.500 0.087 0.000 2.249 104 R HA -0.119 4.187 4.340 -0.056 0.000 0.230 104 R C 1.978 178.446 176.300 0.280 0.000 1.121 104 R CA 1.233 57.434 56.100 0.168 0.000 0.997 104 R CB -0.504 29.927 30.300 0.217 0.000 0.867 104 R HN 0.363 nan 8.270 nan 0.000 0.465 105 L N -0.344 120.999 121.223 0.200 0.000 2.084 105 L HA -0.025 4.281 4.340 -0.056 0.000 0.202 105 L C 1.938 178.939 176.870 0.217 0.000 1.074 105 L CA 1.337 56.330 54.840 0.254 0.000 0.757 105 L CB -0.289 41.860 42.059 0.150 0.000 0.918 105 L HN 0.174 nan 8.230 nan 0.000 0.444 106 R N 0.158 120.730 120.500 0.119 0.000 2.328 106 R HA 0.000 4.307 4.340 -0.056 0.000 0.206 106 R C 1.031 177.351 176.300 0.033 0.000 0.990 106 R CA 0.491 56.640 56.100 0.080 0.000 1.085 106 R CB -0.253 30.079 30.300 0.054 0.000 0.998 106 R HN 0.198 nan 8.270 nan 0.000 0.484 107 R N -0.349 120.147 120.500 -0.007 0.000 2.662 107 R HA 0.316 4.622 4.340 -0.056 0.000 0.396 107 R C -1.036 175.148 176.300 -0.193 0.000 1.096 107 R CA -0.239 55.816 56.100 -0.075 0.000 1.081 107 R CB 0.863 31.116 30.300 -0.078 0.000 1.382 107 R HN 0.231 nan 8.270 nan 0.000 0.580 108 c N -2.191 116.315 118.600 -0.157 0.000 3.167 108 c HA 0.059 4.596 4.570 -0.056 0.000 0.348 108 c C -0.593 173.580 174.090 0.139 0.000 1.394 108 c CA -1.014 55.166 56.329 -0.248 0.000 1.204 108 c CB 0.846 42.653 42.510 -1.171 0.000 1.467 108 c HN 0.771 nan 8.230 nan 0.000 0.446 109 H N 1.992 121.143 119.070 0.135 0.000 1.519 109 H HA -0.154 4.378 4.556 -0.040 0.000 0.334 109 H C 1.302 176.732 175.328 0.170 0.000 0.779 109 H CA 1.662 57.884 56.048 0.289 0.000 1.116 109 H CB -0.486 29.604 29.762 0.547 0.000 1.484 109 H HN 0.615 nan 8.280 nan 0.000 0.260 110 R N -0.620 119.830 120.500 -0.083 0.000 2.916 110 R HA -0.289 4.018 4.340 -0.056 0.000 0.232 110 R C -0.406 175.754 176.300 -0.234 0.000 0.833 110 R CA 1.491 57.488 56.100 -0.173 0.000 0.566 110 R CB -2.369 27.760 30.300 -0.285 0.000 1.058 110 R HN 0.456 nan 8.270 nan 0.000 0.498 111 F N -0.162 119.821 119.950 0.056 0.000 2.622 111 F HA 0.312 4.823 4.527 -0.028 0.000 0.288 111 F C 1.515 177.338 175.800 0.037 0.000 1.120 111 F CA 0.297 58.348 58.000 0.086 0.000 1.423 111 F CB 0.612 39.736 39.000 0.208 0.000 1.127 111 F HN 0.126 nan 8.300 nan 0.000 0.588 112 L N -0.166 121.172 121.223 0.192 0.000 2.745 112 L HA 0.227 4.534 4.340 -0.056 0.000 0.296 112 L C -2.053 174.850 176.870 0.054 0.000 1.362 112 L CA -0.918 53.981 54.840 0.099 0.000 0.724 112 L CB 0.910 43.033 42.059 0.106 0.000 1.069 112 L HN -0.159 nan 8.230 nan 0.000 0.535 113 P HA -0.160 nan 4.420 nan 0.000 0.218 113 P C 1.336 178.645 177.300 0.015 0.000 1.148 113 P CA 1.073 64.183 63.100 0.016 0.000 0.822 113 P CB -0.091 31.609 31.700 -0.001 0.000 0.784 114 c N -1.171 117.437 118.600 0.012 0.000 2.379 114 c HA 0.246 4.783 4.570 -0.056 0.000 0.376 114 c C 0.989 175.086 174.090 0.012 0.000 1.323 114 c CA -0.178 56.157 56.329 0.010 0.000 1.575 114 c CB -2.327 40.184 42.510 0.003 0.000 1.661 114 c HN 0.234 nan 8.230 nan 0.000 0.594 115 E N -0.828 119.382 120.200 0.016 0.000 2.671 115 E HA 0.076 4.393 4.350 -0.056 0.000 0.204 115 E C -0.645 175.964 176.600 0.015 0.000 0.940 115 E CA -0.141 56.269 56.400 0.017 0.000 1.328 115 E CB 0.135 29.849 29.700 0.022 0.000 1.214 115 E HN 0.692 nan 8.360 nan 0.000 0.624 116 N N 2.114 120.823 118.700 0.014 0.000 2.455 116 N HA 0.136 4.842 4.740 -0.056 0.000 0.280 116 N C -0.294 175.220 175.510 0.007 0.000 1.055 116 N CA -0.346 52.711 53.050 0.010 0.000 0.961 116 N CB 1.001 39.494 38.487 0.011 0.000 1.121 116 N HN -0.176 nan 8.380 nan 0.000 0.476 117 K N 0.781 121.184 120.400 0.004 0.000 2.230 117 K HA 0.089 4.376 4.320 -0.056 0.000 0.253 117 K C 0.054 176.655 176.600 0.001 0.000 1.008 117 K CA 0.020 56.308 56.287 0.001 0.000 0.910 117 K CB 1.007 33.506 32.500 -0.002 0.000 0.994 117 K HN 0.383 nan 8.250 nan 0.000 0.495 118 S N 0.608 116.308 115.700 0.000 0.000 2.462 118 S HA 0.160 4.597 4.470 -0.056 0.000 0.294 118 S C 0.880 175.480 174.600 -0.001 0.000 1.144 118 S CA -0.564 57.637 58.200 0.001 0.000 1.088 118 S CB 0.898 64.099 63.200 0.003 0.000 1.009 118 S HN 0.456 nan 8.310 nan 0.000 0.484 119 K N 3.145 123.543 120.400 -0.002 0.000 1.978 119 K HA -0.135 4.151 4.320 -0.056 0.000 0.214 119 K C 2.360 178.959 176.600 -0.001 0.000 1.049 119 K CA 1.663 57.948 56.287 -0.003 0.000 0.939 119 K CB -0.605 31.892 32.500 -0.006 0.000 0.721 119 K HN 0.748 nan 8.250 nan 0.000 0.441 120 A N 1.173 123.992 122.820 -0.002 0.000 1.884 120 A HA -0.199 4.088 4.320 -0.056 0.000 0.219 120 A C 2.372 179.960 177.584 0.008 0.000 1.197 120 A CA 2.222 54.260 52.037 0.001 0.000 0.637 120 A CB -1.095 17.902 19.000 -0.006 0.000 0.827 120 A HN 0.141 nan 8.150 nan 0.000 0.450 121 V N -0.072 119.845 119.914 0.005 0.000 2.828 121 V HA -0.223 3.864 4.120 -0.056 0.000 0.260 121 V C 2.416 178.512 176.094 0.004 0.000 1.101 121 V CA 2.382 64.684 62.300 0.004 0.000 1.123 121 V CB -0.836 30.987 31.823 -0.000 0.000 0.704 121 V HN 0.702 nan 8.190 nan 0.000 0.493 122 E N 0.309 120.510 120.200 0.002 0.000 2.057 122 E HA -0.114 4.202 4.350 -0.056 0.000 0.190 122 E C 2.260 178.863 176.600 0.004 0.000 0.969 122 E CA 1.054 57.452 56.400 -0.002 0.000 0.812 122 E CB -0.224 29.473 29.700 -0.005 0.000 0.777 122 E HN 0.621 nan 8.360 nan 0.000 0.455 123 Q N -0.293 119.512 119.800 0.008 0.000 2.061 123 Q HA -0.131 4.176 4.340 -0.056 0.000 0.204 123 Q C 2.218 178.236 176.000 0.029 0.000 0.984 123 Q CA 1.780 57.591 55.803 0.014 0.000 0.846 123 Q CB -0.154 28.591 28.738 0.013 0.000 0.902 123 Q HN 0.162 nan 8.270 nan 0.000 0.421 124 V N 1.112 121.046 119.914 0.033 0.000 2.594 124 V HA -0.265 3.821 4.120 -0.056 0.000 0.253 124 V C 1.955 178.100 176.094 0.085 0.000 1.069 124 V CA 1.703 64.035 62.300 0.053 0.000 1.082 124 V CB -0.345 31.503 31.823 0.042 0.000 0.680 124 V HN 0.302 nan 8.190 nan 0.000 0.469 125 K N -0.419 120.012 120.400 0.053 0.000 2.116 125 K HA -0.064 4.223 4.320 -0.056 0.000 0.203 125 K C 2.060 178.667 176.600 0.012 0.000 1.052 125 K CA 0.959 57.269 56.287 0.038 0.000 0.952 125 K CB -0.196 32.294 32.500 -0.017 0.000 0.729 125 K HN 0.423 nan 8.250 nan 0.000 0.446 126 N N 1.241 119.947 118.700 0.010 0.000 2.058 126 N HA -0.136 4.570 4.740 -0.056 0.000 0.191 126 N C 1.849 177.383 175.510 0.040 0.000 1.037 126 N CA 1.362 54.414 53.050 0.002 0.000 0.848 126 N CB -0.227 38.261 38.487 0.002 0.000 1.021 126 N HN 0.131 nan 8.380 nan 0.000 0.422 127 A N 1.488 124.347 122.820 0.066 0.000 1.917 127 A HA -0.191 4.096 4.320 -0.056 0.000 0.219 127 A C 2.051 179.732 177.584 0.162 0.000 1.182 127 A CA 1.149 53.238 52.037 0.086 0.000 0.633 127 A CB -0.904 18.139 19.000 0.072 0.000 0.819 127 A HN 0.324 nan 8.150 nan 0.000 0.448 128 F N 1.936 121.877 119.950 -0.016 0.000 2.000 128 F HA -0.183 4.310 4.527 -0.057 0.000 0.295 128 F C 1.968 177.754 175.800 -0.024 0.000 1.159 128 F CA 1.943 59.930 58.000 -0.022 0.000 1.171 128 F CB -1.275 37.706 39.000 -0.031 0.000 0.971 128 F HN 0.275 nan 8.300 nan 0.000 0.479 129 N N 1.047 119.713 118.700 -0.055 0.000 2.242 129 N HA -0.239 4.468 4.740 -0.056 0.000 0.191 129 N C 1.589 177.096 175.510 -0.005 0.000 1.005 129 N CA 1.653 54.570 53.050 -0.222 0.000 0.877 129 N CB -0.503 37.834 38.487 -0.250 0.000 0.983 129 N HN 0.489 nan 8.380 nan 0.000 0.439 130 K N 0.225 120.660 120.400 0.059 0.000 2.525 130 K HA 0.130 4.417 4.320 -0.056 0.000 0.192 130 K C 1.569 178.217 176.600 0.079 0.000 1.029 130 K CA 0.127 56.445 56.287 0.053 0.000 1.029 130 K CB 0.328 32.853 32.500 0.042 0.000 0.814 130 K HN 0.177 nan 8.250 nan 0.000 0.503 131 L N -0.515 120.794 121.223 0.143 0.000 2.488 131 L HA 0.039 4.346 4.340 -0.056 0.000 0.186 131 L C 0.849 177.791 176.870 0.120 0.000 1.124 131 L CA 0.262 55.176 54.840 0.123 0.000 0.838 131 L CB -0.008 42.125 42.059 0.123 0.000 1.107 131 L HN 0.150 nan 8.230 nan 0.000 0.494 132 Q N -0.985 118.944 119.800 0.215 0.000 1.227 132 Q HA -0.351 3.955 4.340 -0.056 0.000 0.260 132 Q C 1.306 177.356 176.000 0.085 0.000 0.990 132 Q CA 1.251 57.155 55.803 0.168 0.000 0.927 132 Q CB -1.160 27.618 28.738 0.067 0.000 2.816 132 Q HN 0.347 nan 8.270 nan 0.000 0.412 133 E N 1.091 121.289 120.200 -0.003 0.000 2.070 133 E HA -0.253 4.064 4.350 -0.056 0.000 0.197 133 E C 1.538 178.026 176.600 -0.187 0.000 1.004 133 E CA 1.995 58.321 56.400 -0.123 0.000 0.805 133 E CB 0.038 29.715 29.700 -0.037 0.000 0.744 133 E HN 0.203 nan 8.360 nan 0.000 0.451 134 K N -0.359 120.029 120.400 -0.020 0.000 2.147 134 K HA -0.069 4.218 4.320 -0.056 0.000 0.205 134 K C 1.855 178.421 176.600 -0.057 0.000 1.049 134 K CA 1.156 57.465 56.287 0.037 0.000 0.936 134 K CB -0.516 32.017 32.500 0.056 0.000 0.722 134 K HN 0.285 nan 8.250 nan 0.000 0.446 135 G N 0.439 109.162 108.800 -0.128 0.000 2.421 135 G HA2 -0.156 3.771 3.960 -0.056 0.000 0.217 135 G HA3 -0.156 3.771 3.960 -0.056 0.000 0.217 135 G C 1.446 175.893 174.900 -0.756 0.000 1.143 135 G CA 0.453 45.308 45.100 -0.408 0.000 0.784 135 G HN 0.209 nan 8.290 nan 0.000 0.541 136 I N -0.502 119.729 120.570 -0.565 0.000 2.454 136 I HA -0.141 3.996 4.170 -0.056 0.000 0.254 136 I C 2.170 178.087 176.117 -0.334 0.000 1.156 136 I CA 0.831 61.837 61.300 -0.490 0.000 1.433 136 I CB -0.198 37.570 38.000 -0.386 0.000 1.082 136 I HN 0.108 nan 8.210 nan 0.000 0.432 137 Y N 0.597 120.803 120.300 -0.157 0.000 2.301 137 Y HA -0.032 4.485 4.550 -0.056 0.000 0.295 137 Y C 2.531 178.365 175.900 -0.109 0.000 1.119 137 Y CA 0.570 58.608 58.100 -0.102 0.000 1.162 137 Y CB -0.572 37.850 38.460 -0.064 0.000 1.046 137 Y HN 0.023 nan 8.280 nan 0.000 0.538 138 K N 0.401 120.809 120.400 0.015 0.000 2.217 138 K HA -0.044 4.242 4.320 -0.056 0.000 0.202 138 K C 2.087 178.642 176.600 -0.076 0.000 1.051 138 K CA 0.951 57.220 56.287 -0.029 0.000 0.952 138 K CB -0.105 32.368 32.500 -0.046 0.000 0.736 138 K HN 0.205 nan 8.250 nan 0.000 0.453 139 A N 0.775 123.490 122.820 -0.175 0.000 1.929 139 A HA -0.066 4.220 4.320 -0.056 0.000 0.216 139 A C 2.016 179.583 177.584 -0.029 0.000 1.176 139 A CA 0.933 52.869 52.037 -0.168 0.000 0.628 139 A CB -0.222 18.576 19.000 -0.335 0.000 0.816 139 A HN 0.239 nan 8.150 nan 0.000 0.444 140 M N 0.603 120.205 119.600 0.003 0.000 2.236 140 M HA -0.056 4.391 4.480 -0.056 0.000 0.266 140 M C 2.207 178.579 176.300 0.120 0.000 1.070 140 M CA 1.776 57.133 55.300 0.095 0.000 1.137 140 M CB -1.329 31.308 32.600 0.062 0.000 1.378 140 M HN 0.581 nan 8.290 nan 0.000 0.426 141 S N -0.534 115.209 115.700 0.072 0.000 2.603 141 S HA 0.000 4.437 4.470 -0.056 0.000 0.229 141 S C 1.167 175.802 174.600 0.059 0.000 0.972 141 S CA 0.508 58.743 58.200 0.059 0.000 0.935 141 S CB -0.389 62.828 63.200 0.029 0.000 0.769 141 S HN 0.540 nan 8.310 nan 0.000 0.536 142 E N -0.515 119.724 120.200 0.065 0.000 2.538 142 E HA 0.260 4.577 4.350 -0.056 0.000 0.207 142 E C 0.485 177.117 176.600 0.053 0.000 1.002 142 E CA -0.382 56.033 56.400 0.024 0.000 0.952 142 E CB -0.041 29.643 29.700 -0.026 0.000 1.031 142 E HN 0.533 nan 8.360 nan 0.000 0.476 143 F N 3.353 123.318 119.950 0.025 0.000 2.192 143 F HA -0.255 4.240 4.527 -0.054 0.000 0.301 143 F C 2.074 177.925 175.800 0.085 0.000 1.079 143 F CA 2.005 60.071 58.000 0.111 0.000 1.303 143 F CB 0.190 39.248 39.000 0.095 0.000 1.024 143 F HN 0.120 nan 8.300 nan 0.000 0.494 144 D N 0.129 120.608 120.400 0.132 0.000 2.144 144 D HA -0.227 4.380 4.640 -0.056 0.000 0.200 144 D C 2.246 178.482 176.300 -0.107 0.000 0.978 144 D CA 1.678 55.696 54.000 0.031 0.000 0.833 144 D CB -0.974 39.849 40.800 0.038 0.000 0.961 144 D HN 0.410 nan 8.370 nan 0.000 0.470 145 I N -0.123 120.356 120.570 -0.151 0.000 2.226 145 I HA -0.203 3.934 4.170 -0.056 0.000 0.245 145 I C 2.442 178.266 176.117 -0.488 0.000 1.100 145 I CA 0.672 61.771 61.300 -0.335 0.000 1.374 145 I CB -0.427 37.355 38.000 -0.364 0.000 1.057 145 I HN -0.120 nan 8.210 nan 0.000 0.413 146 F N 2.504 122.136 119.950 -0.529 0.000 2.011 146 F HA -0.260 4.232 4.527 -0.058 0.000 0.296 146 F C 2.389 177.951 175.800 -0.397 0.000 1.144 146 F CA 1.549 59.246 58.000 -0.505 0.000 1.185 146 F CB -0.864 37.749 39.000 -0.645 0.000 0.961 146 F HN -0.089 nan 8.300 nan 0.000 0.485 147 I N 0.597 120.791 120.570 -0.627 0.000 2.229 147 I HA -0.444 3.693 4.170 -0.056 0.000 0.250 147 I C 2.034 177.976 176.117 -0.293 0.000 1.096 147 I CA 1.724 62.706 61.300 -0.530 0.000 1.358 147 I CB -0.843 36.999 38.000 -0.264 0.000 1.047 147 I HN 0.253 nan 8.210 nan 0.000 0.422 148 N N 0.213 118.781 118.700 -0.219 0.000 2.120 148 N HA -0.193 4.514 4.740 -0.056 0.000 0.188 148 N C 1.770 177.302 175.510 0.037 0.000 1.024 148 N CA 1.397 54.387 53.050 -0.101 0.000 0.852 148 N CB -0.461 37.957 38.487 -0.116 0.000 1.003 148 N HN 0.346 nan 8.380 nan 0.000 0.424 149 Y N 1.137 121.409 120.300 -0.047 0.000 2.263 149 Y HA 0.084 4.603 4.550 -0.053 0.000 0.292 149 Y C 2.259 178.154 175.900 -0.008 0.000 1.130 149 Y CA -0.069 58.035 58.100 0.006 0.000 1.179 149 Y CB -0.782 37.722 38.460 0.073 0.000 0.998 149 Y HN 0.019 nan 8.280 nan 0.000 0.532 150 I N -0.086 120.498 120.570 0.024 0.000 2.142 150 I HA -0.295 3.842 4.170 -0.056 0.000 0.240 150 I C 2.456 178.595 176.117 0.035 0.000 1.078 150 I CA 1.750 63.016 61.300 -0.056 0.000 1.343 150 I CB -0.461 37.339 38.000 -0.335 0.000 1.046 150 I HN 0.180 nan 8.210 nan 0.000 0.405 151 E N 1.147 121.336 120.200 -0.019 0.000 2.267 151 E HA -0.250 4.067 4.350 -0.056 0.000 0.197 151 E C 2.126 178.755 176.600 0.048 0.000 0.998 151 E CA 1.206 57.610 56.400 0.008 0.000 0.830 151 E CB 0.087 29.775 29.700 -0.019 0.000 0.751 151 E HN 0.531 nan 8.360 nan 0.000 0.491 152 A N 0.234 123.105 122.820 0.085 0.000 1.874 152 A HA -0.158 4.128 4.320 -0.056 0.000 0.214 152 A C 1.958 179.581 177.584 0.066 0.000 1.189 152 A CA 1.079 53.162 52.037 0.076 0.000 0.615 152 A CB -0.860 18.205 19.000 0.108 0.000 0.830 152 A HN 0.512 nan 8.150 nan 0.000 0.443 153 Y N 0.467 120.767 120.300 0.001 0.000 2.151 153 Y HA -0.276 4.243 4.550 -0.052 0.000 0.284 153 Y C 2.293 178.183 175.900 -0.015 0.000 1.166 153 Y CA 2.286 60.381 58.100 -0.009 0.000 1.163 153 Y CB -0.360 38.099 38.460 -0.002 0.000 0.974 153 Y HN 0.292 nan 8.280 nan 0.000 0.511 154 M N -0.997 118.707 119.600 0.172 0.000 2.067 154 M HA -0.238 4.209 4.480 -0.056 0.000 0.260 154 M C 1.988 178.268 176.300 -0.034 0.000 1.069 154 M CA 2.301 57.652 55.300 0.085 0.000 1.117 154 M CB -0.655 31.997 32.600 0.087 0.000 1.334 154 M HN 0.104 nan 8.290 nan 0.000 0.407 155 T N 0.481 115.018 114.554 -0.028 0.000 2.946 155 T HA -0.111 4.206 4.350 -0.056 0.000 0.271 155 T C 1.480 176.130 174.700 -0.083 0.000 1.104 155 T CA 0.864 62.938 62.100 -0.044 0.000 1.114 155 T CB -0.188 68.665 68.868 -0.025 0.000 0.867 155 T HN 0.361 nan 8.240 nan 0.000 0.513 156 M N 0.417 119.930 119.600 -0.145 0.000 2.682 156 M HA 0.046 4.493 4.480 -0.056 0.000 0.235 156 M C 1.156 177.343 176.300 -0.189 0.000 1.114 156 M CA 0.901 56.090 55.300 -0.184 0.000 1.053 156 M CB -0.051 32.382 32.600 -0.279 0.000 1.599 156 M HN 0.225 nan 8.290 nan 0.000 0.520 157 K N -0.452 119.857 120.400 -0.150 0.000 2.493 157 K HA 0.192 4.479 4.320 -0.056 0.000 0.201 157 K C 1.445 178.000 176.600 -0.074 0.000 1.355 157 K CA 0.337 56.552 56.287 -0.119 0.000 0.953 157 K CB 0.149 32.582 32.500 -0.112 0.000 1.316 157 K HN 0.386 nan 8.250 nan 0.000 0.522 158 I N -0.912 119.624 120.570 -0.056 0.000 3.578 158 I HA 0.200 4.337 4.170 -0.056 0.000 0.295 158 I C -0.140 175.954 176.117 -0.038 0.000 1.280 158 I CA -0.063 61.214 61.300 -0.038 0.000 1.347 158 I CB 0.169 38.155 38.000 -0.023 0.000 1.051 158 I HN -0.109 nan 8.210 nan 0.000 0.460 159 R N 1.727 122.198 120.500 -0.048 0.000 2.594 159 R HA 0.335 4.642 4.340 -0.056 0.000 0.265 159 R C -0.605 175.663 176.300 -0.053 0.000 1.070 159 R CA -0.884 55.191 56.100 -0.043 0.000 0.909 159 R CB 0.710 30.990 30.300 -0.034 0.000 1.243 159 R HN 0.095 nan 8.270 nan 0.000 0.455 160 N N 0.000 118.672 118.700 -0.046 0.000 1.763 160 N HA 0.000 4.707 4.740 -0.056 0.000 0.220 160 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 160 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 160 N HN 0.000 nan 8.380 nan 0.000 0.667