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 3e55_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.055 176.094 -0.065 0.000 1.182 1 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 L N 3.794 124.932 121.223 -0.141 0.000 2.439 2 L HA 0.528 4.813 4.340 -0.091 0.000 0.269 2 L C 1.114 177.877 176.870 -0.178 0.000 1.179 2 L CA 0.883 55.494 54.840 -0.381 0.000 0.828 2 L CB 1.379 42.716 42.059 -1.203 0.000 1.106 2 L HN 0.950 nan 8.230 nan 0.000 0.467 3 S N 1.230 116.837 115.700 -0.156 0.000 2.624 3 S HA 0.173 4.588 4.470 -0.091 0.000 0.263 3 S C 0.937 175.583 174.600 0.077 0.000 1.287 3 S CA -0.608 57.583 58.200 -0.015 0.000 0.990 3 S CB 0.752 63.937 63.200 -0.024 0.000 0.950 3 S HN 0.598 nan 8.310 nan 0.000 0.561 4 E N 1.540 121.837 120.200 0.163 0.000 2.085 4 E HA -0.099 4.196 4.350 -0.091 0.000 0.194 4 E C 2.170 178.865 176.600 0.159 0.000 0.994 4 E CA 1.564 58.098 56.400 0.224 0.000 0.801 4 E CB -1.128 28.658 29.700 0.143 0.000 0.743 4 E HN 0.902 nan 8.360 nan 0.000 0.453 5 G N 1.212 110.056 108.800 0.074 0.000 2.418 5 G HA2 -0.285 3.620 3.960 -0.091 0.000 0.217 5 G HA3 -0.285 3.620 3.960 -0.091 0.000 0.217 5 G C 1.470 176.384 174.900 0.023 0.000 1.158 5 G CA 0.843 45.969 45.100 0.043 0.000 0.771 5 G HN 0.296 nan 8.290 nan 0.000 0.545 6 E N -0.311 119.862 120.200 -0.046 0.000 2.051 6 E HA -0.154 4.141 4.350 -0.091 0.000 0.192 6 E C 2.220 178.764 176.600 -0.093 0.000 0.991 6 E CA 0.985 57.302 56.400 -0.138 0.000 0.799 6 E CB -0.241 29.286 29.700 -0.287 0.000 0.748 6 E HN 0.725 nan 8.360 nan 0.000 0.449 7 W N 1.370 122.686 121.300 0.027 0.000 2.363 7 W HA -0.187 4.415 4.660 -0.097 0.000 0.296 7 W C 2.584 179.137 176.519 0.057 0.000 1.212 7 W CA 0.782 58.148 57.345 0.035 0.000 1.260 7 W CB -0.067 29.408 29.460 0.025 0.000 1.131 7 W HN 0.173 nan 8.180 nan 0.000 0.530 8 Q N 0.544 120.510 119.800 0.276 0.000 2.124 8 Q HA -0.209 4.076 4.340 -0.091 0.000 0.202 8 Q C 2.105 178.224 176.000 0.199 0.000 0.977 8 Q CA 1.554 57.479 55.803 0.203 0.000 0.850 8 Q CB -0.387 28.427 28.738 0.127 0.000 0.901 8 Q HN 0.368 nan 8.270 nan 0.000 0.429 9 L N -0.522 120.790 121.223 0.148 0.000 2.046 9 L HA -0.203 4.082 4.340 -0.091 0.000 0.208 9 L C 2.366 179.381 176.870 0.242 0.000 1.077 9 L CA 0.818 55.752 54.840 0.157 0.000 0.747 9 L CB -0.467 41.636 42.059 0.073 0.000 0.896 9 L HN 0.140 nan 8.230 nan 0.000 0.432 10 V N 0.157 120.208 119.914 0.228 0.000 2.287 10 V HA -0.298 3.767 4.120 -0.091 0.000 0.248 10 V C 2.264 178.554 176.094 0.327 0.000 1.053 10 V CA 1.804 64.273 62.300 0.282 0.000 1.027 10 V CB -0.366 31.614 31.823 0.263 0.000 0.646 10 V HN 0.369 nan 8.190 nan 0.000 0.447 11 L N -1.019 120.392 121.223 0.313 0.000 2.395 11 L HA -0.062 4.223 4.340 -0.091 0.000 0.218 11 L C 2.418 179.433 176.870 0.242 0.000 1.130 11 L CA 0.947 55.955 54.840 0.279 0.000 0.826 11 L CB -0.630 41.559 42.059 0.217 0.000 0.941 11 L HN 0.446 nan 8.230 nan 0.000 0.451 12 H N -0.441 118.722 119.070 0.155 0.000 2.363 12 H HA -0.136 4.365 4.556 -0.092 0.000 0.301 12 H C 2.134 177.501 175.328 0.065 0.000 1.074 12 H CA 1.771 57.878 56.048 0.099 0.000 1.354 12 H CB 0.126 29.943 29.762 0.091 0.000 1.397 12 H HN 0.022 nan 8.280 nan 0.000 0.516 13 V N 0.260 120.249 119.914 0.125 0.000 2.453 13 V HA -0.169 3.896 4.120 -0.091 0.000 0.247 13 V C 2.101 178.107 176.094 -0.146 0.000 1.048 13 V CA 1.669 63.958 62.300 -0.018 0.000 1.049 13 V CB -0.538 31.395 31.823 0.183 0.000 0.672 13 V HN 0.691 nan 8.190 nan 0.000 0.457 14 W N 0.470 121.699 121.300 -0.118 0.000 2.374 14 W HA -0.185 4.423 4.660 -0.087 0.000 0.288 14 W C 2.279 178.673 176.519 -0.209 0.000 1.218 14 W CA 1.677 58.929 57.345 -0.155 0.000 1.245 14 W CB -0.254 29.166 29.460 -0.065 0.000 1.126 14 W HN 0.417 nan 8.180 nan 0.000 0.545 15 A N 0.649 123.399 122.820 -0.117 0.000 2.019 15 A HA -0.204 4.061 4.320 -0.091 0.000 0.219 15 A C 1.924 179.305 177.584 -0.339 0.000 1.164 15 A CA 1.437 53.360 52.037 -0.190 0.000 0.644 15 A CB -0.540 18.374 19.000 -0.143 0.000 0.805 15 A HN 0.076 nan 8.150 nan 0.000 0.449 16 K N -0.231 119.883 120.400 -0.476 0.000 2.148 16 K HA 0.000 4.266 4.320 -0.091 0.000 0.204 16 K C 1.861 178.093 176.600 -0.614 0.000 1.050 16 K CA 1.077 57.025 56.287 -0.566 0.000 0.942 16 K CB -0.789 31.181 32.500 -0.883 0.000 0.724 16 K HN 0.371 nan 8.250 nan 0.000 0.446 17 V N 1.805 121.200 119.914 -0.865 0.000 2.427 17 V HA -0.167 3.898 4.120 -0.091 0.000 0.248 17 V C 1.814 177.422 176.094 -0.809 0.000 1.051 17 V CA 1.534 63.125 62.300 -1.182 0.000 1.048 17 V CB -0.413 30.353 31.823 -1.761 0.000 0.666 17 V HN 0.356 nan 8.190 nan 0.000 0.456 18 E N 0.192 120.031 120.200 -0.602 0.000 2.516 18 E HA -0.007 4.288 4.350 -0.091 0.000 0.199 18 E C 2.046 178.528 176.600 -0.196 0.000 1.069 18 E CA 0.700 56.895 56.400 -0.342 0.000 0.876 18 E CB -0.106 29.457 29.700 -0.228 0.000 0.843 18 E HN 0.607 nan 8.360 nan 0.000 0.530 19 A N 1.285 123.994 122.820 -0.185 0.000 2.167 19 A HA -0.087 4.178 4.320 -0.091 0.000 0.214 19 A C 0.948 178.508 177.584 -0.040 0.000 1.151 19 A CA 0.768 52.752 52.037 -0.089 0.000 0.735 19 A CB 0.377 19.338 19.000 -0.066 0.000 0.802 19 A HN 0.073 nan 8.150 nan 0.000 0.467 20 D N -1.283 119.099 120.400 -0.030 0.000 3.285 20 D HA 0.220 4.805 4.640 -0.091 0.000 0.273 20 D C 0.694 177.045 176.300 0.085 0.000 1.295 20 D CA -0.178 53.853 54.000 0.052 0.000 0.762 20 D CB 0.028 40.894 40.800 0.110 0.000 1.379 20 D HN -0.120 nan 8.370 nan 0.000 0.612 21 V N 1.090 120.976 119.914 -0.046 0.000 2.287 21 V HA -0.205 3.860 4.120 -0.091 0.000 0.248 21 V C 2.622 178.720 176.094 0.006 0.000 1.053 21 V CA 2.346 64.595 62.300 -0.086 0.000 1.027 21 V CB -0.650 31.128 31.823 -0.075 0.000 0.646 21 V HN 0.527 nan 8.190 nan 0.000 0.447 22 A N 0.344 123.171 122.820 0.011 0.000 1.930 22 A HA -0.054 4.212 4.320 -0.091 0.000 0.217 22 A C 2.395 179.980 177.584 0.002 0.000 1.175 22 A CA 1.840 53.881 52.037 0.007 0.000 0.627 22 A CB -1.099 17.904 19.000 0.004 0.000 0.815 22 A HN 0.536 nan 8.150 nan 0.000 0.443 23 G N -1.280 107.525 108.800 0.008 0.000 2.402 23 G HA2 -0.184 3.721 3.960 -0.091 0.000 0.216 23 G HA3 -0.184 3.721 3.960 -0.091 0.000 0.216 23 G C 1.366 176.218 174.900 -0.081 0.000 1.162 23 G CA 1.203 46.272 45.100 -0.053 0.000 0.777 23 G HN 0.677 nan 8.290 nan 0.000 0.539 24 H N 0.160 119.164 119.070 -0.110 0.000 2.353 24 H HA 0.026 4.527 4.556 -0.092 0.000 0.300 24 H C 2.829 178.093 175.328 -0.107 0.000 1.090 24 H CA 1.426 57.400 56.048 -0.123 0.000 1.327 24 H CB -0.279 29.382 29.762 -0.169 0.000 1.383 24 H HN 0.353 nan 8.280 nan 0.000 0.508 25 G N -0.005 108.818 108.800 0.039 0.000 2.422 25 G HA2 -0.261 3.644 3.960 -0.091 0.000 0.218 25 G HA3 -0.261 3.644 3.960 -0.091 0.000 0.218 25 G C 1.458 176.308 174.900 -0.084 0.000 1.146 25 G CA 0.629 45.717 45.100 -0.020 0.000 0.769 25 G HN 0.402 nan 8.290 nan 0.000 0.547 26 Q N 0.132 119.880 119.800 -0.086 0.000 2.050 26 Q HA -0.106 4.180 4.340 -0.091 0.000 0.202 26 Q C 2.263 178.177 176.000 -0.145 0.000 0.980 26 Q CA 1.498 57.225 55.803 -0.126 0.000 0.840 26 Q CB -0.098 28.581 28.738 -0.099 0.000 0.898 26 Q HN 0.326 nan 8.270 nan 0.000 0.424 27 D N 0.450 120.777 120.400 -0.122 0.000 2.117 27 D HA -0.127 4.458 4.640 -0.091 0.000 0.197 27 D C 1.819 178.048 176.300 -0.119 0.000 0.987 27 D CA 0.995 54.923 54.000 -0.119 0.000 0.829 27 D CB -0.131 40.594 40.800 -0.125 0.000 0.961 27 D HN 0.239 nan 8.370 nan 0.000 0.460 28 I N 0.338 120.847 120.570 -0.102 0.000 2.202 28 I HA -0.201 3.914 4.170 -0.091 0.000 0.242 28 I C 2.349 178.339 176.117 -0.211 0.000 1.091 28 I CA 0.633 61.877 61.300 -0.093 0.000 1.368 28 I CB -0.072 37.910 38.000 -0.030 0.000 1.058 28 I HN -0.034 nan 8.210 nan 0.000 0.410 29 L N 0.273 121.302 121.223 -0.323 0.000 2.093 29 L HA -0.207 4.078 4.340 -0.091 0.000 0.208 29 L C 2.499 178.849 176.870 -0.866 0.000 1.085 29 L CA 1.388 55.805 54.840 -0.704 0.000 0.755 29 L CB -0.445 41.161 42.059 -0.755 0.000 0.904 29 L HN 0.222 nan 8.230 nan 0.000 0.435 30 I N -0.370 119.934 120.570 -0.445 0.000 2.179 30 I HA -0.320 3.796 4.170 -0.091 0.000 0.242 30 I C 2.847 178.857 176.117 -0.179 0.000 1.088 30 I CA 1.249 62.403 61.300 -0.244 0.000 1.357 30 I CB -0.335 37.581 38.000 -0.139 0.000 1.051 30 I HN 0.245 nan 8.210 nan 0.000 0.409 31 R N 1.009 121.402 120.500 -0.177 0.000 2.091 31 R HA -0.232 4.053 4.340 -0.091 0.000 0.238 31 R C 2.375 178.608 176.300 -0.112 0.000 1.136 31 R CA 1.623 57.638 56.100 -0.142 0.000 0.959 31 R CB -0.336 29.884 30.300 -0.132 0.000 0.856 31 R HN 0.224 nan 8.270 nan 0.000 0.437 32 L N 0.175 121.315 121.223 -0.137 0.000 2.012 32 L HA -0.154 4.131 4.340 -0.091 0.000 0.210 32 L C 1.852 178.776 176.870 0.090 0.000 1.073 32 L CA 1.825 56.650 54.840 -0.024 0.000 0.748 32 L CB -0.598 41.385 42.059 -0.126 0.000 0.891 32 L HN 0.128 nan 8.230 nan 0.000 0.431 33 F N 0.180 120.119 119.950 -0.018 0.000 2.186 33 F HA -0.095 4.376 4.527 -0.094 0.000 0.299 33 F C 2.407 178.162 175.800 -0.074 0.000 1.090 33 F CA 1.086 59.065 58.000 -0.035 0.000 1.307 33 F CB -1.024 37.931 39.000 -0.076 0.000 1.019 33 F HN 0.133 nan 8.300 nan 0.000 0.489 34 K N -0.343 120.106 120.400 0.081 0.000 2.062 34 K HA -0.062 4.203 4.320 -0.091 0.000 0.205 34 K C 2.164 178.687 176.600 -0.129 0.000 1.051 34 K CA 1.497 57.766 56.287 -0.030 0.000 0.941 34 K CB -0.317 32.147 32.500 -0.059 0.000 0.719 34 K HN 0.052 nan 8.250 nan 0.000 0.440 35 S N -0.211 115.367 115.700 -0.203 0.000 2.436 35 S HA -0.024 4.391 4.470 -0.091 0.000 0.228 35 S C 0.307 174.407 174.600 -0.834 0.000 1.014 35 S CA 0.630 58.536 58.200 -0.489 0.000 0.950 35 S CB 0.026 62.920 63.200 -0.511 0.000 0.784 35 S HN 0.306 nan 8.310 nan 0.000 0.504 36 H N -0.409 118.538 119.070 -0.207 0.000 2.538 36 H HA 0.234 4.740 4.556 -0.082 0.000 0.239 36 H C -2.513 172.743 175.328 -0.121 0.000 1.401 36 H CA -1.501 54.365 56.048 -0.303 0.000 1.499 36 H CB 1.011 30.413 29.762 -0.599 0.000 1.624 36 H HN 0.113 nan 8.280 nan 0.000 0.524 37 P HA -0.175 nan 4.420 nan 0.000 0.222 37 P C 1.746 179.066 177.300 0.034 0.000 1.147 37 P CA 0.985 64.096 63.100 0.018 0.000 0.790 37 P CB 0.415 32.106 31.700 -0.014 0.000 0.780 38 E N 0.075 120.291 120.200 0.026 0.000 2.267 38 E HA -0.188 4.108 4.350 -0.091 0.000 0.197 38 E C 1.396 178.031 176.600 0.058 0.000 0.998 38 E CA 2.040 58.475 56.400 0.059 0.000 0.830 38 E CB -1.616 28.140 29.700 0.093 0.000 0.751 38 E HN 0.330 nan 8.360 nan 0.000 0.491 39 T N -0.338 114.222 114.554 0.011 0.000 2.857 39 T HA -0.103 4.192 4.350 -0.091 0.000 0.266 39 T C 2.005 176.940 174.700 0.392 0.000 1.048 39 T CA 0.955 63.169 62.100 0.189 0.000 1.139 39 T CB -0.400 68.646 68.868 0.297 0.000 0.874 39 T HN 0.143 nan 8.240 nan 0.000 0.455 40 L N 1.747 123.068 121.223 0.163 0.000 2.131 40 L HA 0.110 4.396 4.340 -0.091 0.000 0.210 40 L C 2.454 179.357 176.870 0.055 0.000 1.092 40 L CA 1.926 56.639 54.840 -0.211 0.000 0.759 40 L CB -0.918 40.849 42.059 -0.487 0.000 0.903 40 L HN 0.294 nan 8.230 nan 0.000 0.435 41 E N -0.523 119.732 120.200 0.091 0.000 2.338 41 E HA -0.181 4.114 4.350 -0.091 0.000 0.197 41 E C 1.771 178.445 176.600 0.122 0.000 1.007 41 E CA 0.882 57.338 56.400 0.094 0.000 0.849 41 E CB -0.048 29.707 29.700 0.093 0.000 0.774 41 E HN 0.300 nan 8.360 nan 0.000 0.506 42 K N -0.300 120.202 120.400 0.169 0.000 2.432 42 K HA -0.013 4.252 4.320 -0.091 0.000 0.196 42 K C -0.349 176.175 176.600 -0.126 0.000 1.038 42 K CA 0.328 56.633 56.287 0.031 0.000 0.986 42 K CB 0.026 32.538 32.500 0.020 0.000 0.782 42 K HN 0.150 nan 8.250 nan 0.000 0.485 43 F N 1.388 121.358 119.950 0.032 0.000 2.308 43 F HA 0.149 4.622 4.527 -0.090 0.000 0.370 43 F C 1.010 176.744 175.800 -0.110 0.000 1.100 43 F CA -0.783 57.188 58.000 -0.048 0.000 1.108 43 F CB 1.230 40.267 39.000 0.061 0.000 1.293 43 F HN -0.169 nan 8.300 nan 0.000 0.478 44 D N 1.264 121.673 120.400 0.014 0.000 2.182 44 D HA -0.184 4.401 4.640 -0.091 0.000 0.201 44 D C 2.263 178.534 176.300 -0.049 0.000 0.986 44 D CA 1.179 55.173 54.000 -0.011 0.000 0.847 44 D CB -0.042 40.739 40.800 -0.032 0.000 0.942 44 D HN 0.477 nan 8.370 nan 0.000 0.467 45 R N -0.831 119.547 120.500 -0.203 0.000 2.152 45 R HA -0.113 4.172 4.340 -0.091 0.000 0.232 45 R C 0.929 176.984 176.300 -0.410 0.000 1.117 45 R CA 1.081 56.907 56.100 -0.456 0.000 0.981 45 R CB 0.018 29.764 30.300 -0.924 0.000 0.870 45 R HN 0.146 nan 8.270 nan 0.000 0.451 46 F N -0.633 119.341 119.950 0.039 0.000 2.767 46 F HA 0.188 4.658 4.527 -0.094 0.000 0.323 46 F C 1.310 176.934 175.800 -0.292 0.000 1.091 46 F CA -0.317 57.567 58.000 -0.193 0.000 1.192 46 F CB 0.259 39.051 39.000 -0.347 0.000 1.056 46 F HN -0.056 nan 8.300 nan 0.000 0.571 47 K N 0.994 121.410 120.400 0.027 0.000 2.515 47 K HA -0.144 4.122 4.320 -0.091 0.000 0.196 47 K C 1.562 178.155 176.600 -0.012 0.000 1.038 47 K CA 1.550 57.823 56.287 -0.024 0.000 0.967 47 K CB -0.811 31.699 32.500 0.016 0.000 0.780 47 K HN 0.437 nan 8.250 nan 0.000 0.483 48 H N 0.908 119.986 119.070 0.013 0.000 2.546 48 H HA 0.074 4.575 4.556 -0.091 0.000 0.277 48 H C 0.217 175.552 175.328 0.011 0.000 1.004 48 H CA -0.022 56.033 56.048 0.012 0.000 1.231 48 H CB -0.355 29.418 29.762 0.018 0.000 1.382 48 H HN 0.137 nan 8.280 nan 0.000 0.580 49 L N 2.307 123.267 121.223 -0.438 0.000 2.315 49 L HA 0.112 4.397 4.340 -0.091 0.000 0.283 49 L C 0.726 177.515 176.870 -0.135 0.000 1.089 49 L CA -0.202 54.461 54.840 -0.295 0.000 0.833 49 L CB 0.933 42.790 42.059 -0.337 0.000 1.170 49 L HN 0.026 nan 8.230 nan 0.000 0.442 50 K N 1.078 121.440 120.400 -0.063 0.000 2.402 50 K HA 0.191 4.456 4.320 -0.091 0.000 0.203 50 K C 0.446 177.029 176.600 -0.030 0.000 1.077 50 K CA 0.184 56.449 56.287 -0.037 0.000 1.051 50 K CB 0.982 33.476 32.500 -0.010 0.000 0.907 50 K HN 0.719 nan 8.250 nan 0.000 0.554 51 T N -3.018 111.518 114.554 -0.030 0.000 2.896 51 T HA 0.291 4.587 4.350 -0.091 0.000 0.297 51 T C 0.913 175.598 174.700 -0.025 0.000 1.108 51 T CA -0.745 61.342 62.100 -0.023 0.000 1.004 51 T CB 2.678 71.538 68.868 -0.015 0.000 1.159 51 T HN 0.012 nan 8.240 nan 0.000 0.499 52 E N 0.810 120.996 120.200 -0.023 0.000 2.110 52 E HA -0.096 4.199 4.350 -0.091 0.000 0.193 52 E C 2.210 178.794 176.600 -0.027 0.000 0.988 52 E CA 1.338 57.722 56.400 -0.026 0.000 0.804 52 E CB -0.488 29.194 29.700 -0.031 0.000 0.745 52 E HN 0.784 nan 8.360 nan 0.000 0.458 53 A N 1.004 123.810 122.820 -0.022 0.000 1.933 53 A HA -0.234 4.032 4.320 -0.091 0.000 0.218 53 A C 1.911 179.486 177.584 -0.014 0.000 1.175 53 A CA 1.698 53.724 52.037 -0.018 0.000 0.628 53 A CB -0.483 18.510 19.000 -0.012 0.000 0.814 53 A HN 0.344 nan 8.150 nan 0.000 0.444 54 E N -0.687 119.506 120.200 -0.012 0.000 2.106 54 E HA -0.159 4.136 4.350 -0.091 0.000 0.192 54 E C 2.083 178.670 176.600 -0.023 0.000 0.984 54 E CA 1.359 57.756 56.400 -0.004 0.000 0.806 54 E CB -0.265 29.433 29.700 -0.003 0.000 0.750 54 E HN 0.677 nan 8.360 nan 0.000 0.458 55 M N 0.570 120.145 119.600 -0.042 0.000 2.086 55 M HA -0.193 4.232 4.480 -0.091 0.000 0.261 55 M C 2.132 178.397 176.300 -0.059 0.000 1.067 55 M CA 1.542 56.806 55.300 -0.060 0.000 1.116 55 M CB -0.188 32.392 32.600 -0.034 0.000 1.348 55 M HN -0.077 nan 8.290 nan 0.000 0.407 56 K N 0.116 120.489 120.400 -0.046 0.000 2.211 56 K HA -0.029 4.237 4.320 -0.091 0.000 0.203 56 K C 1.832 178.414 176.600 -0.029 0.000 1.050 56 K CA 1.189 57.448 56.287 -0.045 0.000 0.945 56 K CB -0.117 32.358 32.500 -0.041 0.000 0.732 56 K HN 0.298 nan 8.250 nan 0.000 0.451 57 A N 0.783 123.595 122.820 -0.013 0.000 2.208 57 A HA 0.008 4.273 4.320 -0.091 0.000 0.209 57 A C 0.992 178.589 177.584 0.023 0.000 1.161 57 A CA 0.121 52.161 52.037 0.006 0.000 0.782 57 A CB 0.132 19.141 19.000 0.014 0.000 0.816 57 A HN 0.117 nan 8.150 nan 0.000 0.477 58 S N 0.072 115.784 115.700 0.019 0.000 2.422 58 S HA 0.223 4.638 4.470 -0.091 0.000 0.283 58 S C 0.936 175.567 174.600 0.052 0.000 1.163 58 S CA -0.201 58.034 58.200 0.057 0.000 1.054 58 S CB 0.729 63.963 63.200 0.056 0.000 0.967 58 S HN 0.444 nan 8.310 nan 0.000 0.499 59 E N 3.942 124.186 120.200 0.074 0.000 2.150 59 E HA -0.107 4.188 4.350 -0.091 0.000 0.193 59 E C 1.281 177.949 176.600 0.112 0.000 0.985 59 E CA 1.572 58.014 56.400 0.071 0.000 0.814 59 E CB -0.134 29.604 29.700 0.064 0.000 0.752 59 E HN 0.821 nan 8.360 nan 0.000 0.466 60 D N -0.909 119.595 120.400 0.173 0.000 2.144 60 D HA -0.150 4.436 4.640 -0.091 0.000 0.199 60 D C 1.775 178.281 176.300 0.345 0.000 0.984 60 D CA 0.789 54.950 54.000 0.269 0.000 0.834 60 D CB -0.123 40.872 40.800 0.325 0.000 0.955 60 D HN 0.235 nan 8.370 nan 0.000 0.465 61 L N 0.940 122.259 121.223 0.161 0.000 2.046 61 L HA -0.098 4.187 4.340 -0.091 0.000 0.208 61 L C 2.081 178.903 176.870 -0.081 0.000 1.077 61 L CA 1.816 56.489 54.840 -0.279 0.000 0.747 61 L CB -0.623 41.136 42.059 -0.500 0.000 0.896 61 L HN -0.064 nan 8.230 nan 0.000 0.432 62 K N -0.605 119.786 120.400 -0.015 0.000 2.057 62 K HA -0.214 4.052 4.320 -0.091 0.000 0.207 62 K C 2.164 178.795 176.600 0.052 0.000 1.049 62 K CA 1.556 57.843 56.287 -0.000 0.000 0.931 62 K CB -0.043 32.460 32.500 0.005 0.000 0.714 62 K HN 0.293 nan 8.250 nan 0.000 0.440 63 K N -0.669 119.796 120.400 0.108 0.000 2.032 63 K HA -0.217 4.048 4.320 -0.091 0.000 0.209 63 K C 2.228 178.939 176.600 0.186 0.000 1.048 63 K CA 1.841 58.212 56.287 0.140 0.000 0.927 63 K CB -0.305 32.295 32.500 0.166 0.000 0.712 63 K HN 0.267 nan 8.250 nan 0.000 0.441 64 H N -0.065 119.098 119.070 0.155 0.000 2.423 64 H HA -0.034 4.466 4.556 -0.093 0.000 0.297 64 H C 1.946 177.342 175.328 0.113 0.000 1.075 64 H CA 1.607 57.771 56.048 0.193 0.000 1.342 64 H CB -0.414 29.571 29.762 0.371 0.000 1.395 64 H HN 0.304 nan 8.280 nan 0.000 0.530 65 G N -0.432 108.385 108.800 0.029 0.000 2.440 65 G HA2 -0.235 3.671 3.960 -0.091 0.000 0.218 65 G HA3 -0.235 3.671 3.960 -0.091 0.000 0.218 65 G C 1.832 176.715 174.900 -0.029 0.000 1.154 65 G CA 1.164 46.239 45.100 -0.040 0.000 0.767 65 G HN 0.368 nan 8.290 nan 0.000 0.552 66 V N 0.843 120.755 119.914 -0.002 0.000 2.343 66 V HA -0.177 3.888 4.120 -0.091 0.000 0.247 66 V C 3.146 179.239 176.094 -0.001 0.000 1.051 66 V CA 2.318 64.624 62.300 0.009 0.000 1.036 66 V CB -0.920 30.919 31.823 0.026 0.000 0.654 66 V HN 0.384 nan 8.190 nan 0.000 0.451 67 T N 0.098 114.632 114.554 -0.032 0.000 2.684 67 T HA -0.196 4.099 4.350 -0.091 0.000 0.267 67 T C 1.934 176.594 174.700 -0.068 0.000 1.036 67 T CA 1.824 63.893 62.100 -0.052 0.000 1.148 67 T CB -0.272 68.534 68.868 -0.104 0.000 0.863 67 T HN 0.282 nan 8.240 nan 0.000 0.436 68 V N 1.367 121.200 119.914 -0.135 0.000 2.295 68 V HA -0.094 3.971 4.120 -0.091 0.000 0.246 68 V C 2.473 178.579 176.094 0.020 0.000 1.049 68 V CA 1.512 63.782 62.300 -0.049 0.000 1.024 68 V CB -0.603 31.197 31.823 -0.039 0.000 0.648 68 V HN 0.448 nan 8.190 nan 0.000 0.447 69 L N -0.514 120.743 121.223 0.057 0.000 2.217 69 L HA -0.111 4.174 4.340 -0.091 0.000 0.211 69 L C 2.560 179.551 176.870 0.202 0.000 1.107 69 L CA 1.445 56.392 54.840 0.179 0.000 0.783 69 L CB -0.920 41.237 42.059 0.163 0.000 0.919 69 L HN 0.373 nan 8.230 nan 0.000 0.442 70 T N 0.159 114.776 114.554 0.106 0.000 2.746 70 T HA -0.140 4.155 4.350 -0.091 0.000 0.267 70 T C 2.061 176.796 174.700 0.058 0.000 1.039 70 T CA 1.359 63.516 62.100 0.093 0.000 1.142 70 T CB -0.122 68.782 68.868 0.061 0.000 0.866 70 T HN 0.439 nan 8.240 nan 0.000 0.444 71 A N 1.180 124.022 122.820 0.035 0.000 1.898 71 A HA 0.019 4.284 4.320 -0.091 0.000 0.216 71 A C 2.229 179.784 177.584 -0.047 0.000 1.181 71 A CA 1.179 53.224 52.037 0.014 0.000 0.620 71 A CB -0.764 18.258 19.000 0.037 0.000 0.819 71 A HN 0.399 nan 8.150 nan 0.000 0.442 72 L N 0.124 121.289 121.223 -0.097 0.000 2.056 72 L HA 0.021 4.306 4.340 -0.091 0.000 0.207 72 L C 2.377 178.988 176.870 -0.431 0.000 1.078 72 L CA 2.219 56.883 54.840 -0.292 0.000 0.749 72 L CB -1.043 40.812 42.059 -0.341 0.000 0.901 72 L HN 0.296 nan 8.230 nan 0.000 0.433 73 G N -1.044 107.574 108.800 -0.304 0.000 2.422 73 G HA2 -0.259 3.647 3.960 -0.091 0.000 0.218 73 G HA3 -0.259 3.647 3.960 -0.091 0.000 0.218 73 G C 1.605 176.357 174.900 -0.247 0.000 1.146 73 G CA 0.781 45.623 45.100 -0.429 0.000 0.769 73 G HN 0.621 nan 8.290 nan 0.000 0.547 74 A N 0.603 123.360 122.820 -0.105 0.000 1.933 74 A HA 0.061 4.326 4.320 -0.091 0.000 0.218 74 A C 2.393 179.928 177.584 -0.082 0.000 1.175 74 A CA 1.244 53.244 52.037 -0.062 0.000 0.628 74 A CB -0.316 18.674 19.000 -0.015 0.000 0.814 74 A HN 0.384 nan 8.150 nan 0.000 0.444 75 I N -0.410 120.100 120.570 -0.100 0.000 2.202 75 I HA -0.245 3.870 4.170 -0.091 0.000 0.242 75 I C 2.358 178.431 176.117 -0.073 0.000 1.091 75 I CA 1.113 62.387 61.300 -0.043 0.000 1.368 75 I CB -0.295 37.680 38.000 -0.042 0.000 1.058 75 I HN 0.284 nan 8.210 nan 0.000 0.410 76 L N 0.360 121.452 121.223 -0.218 0.000 2.083 76 L HA -0.219 4.066 4.340 -0.091 0.000 0.209 76 L C 2.331 179.059 176.870 -0.237 0.000 1.083 76 L CA 1.469 56.193 54.840 -0.193 0.000 0.752 76 L CB -0.568 41.250 42.059 -0.401 0.000 0.899 76 L HN 0.172 nan 8.230 nan 0.000 0.433 77 K N -0.226 120.045 120.400 -0.215 0.000 2.442 77 K HA -0.095 4.171 4.320 -0.091 0.000 0.198 77 K C 1.683 178.157 176.600 -0.209 0.000 1.042 77 K CA 0.540 56.723 56.287 -0.173 0.000 0.958 77 K CB 0.106 32.548 32.500 -0.096 0.000 0.766 77 K HN 0.117 nan 8.250 nan 0.000 0.474 78 K N 0.844 121.121 120.400 -0.205 0.000 2.459 78 K HA 0.012 4.277 4.320 -0.091 0.000 0.193 78 K C -0.072 176.300 176.600 -0.381 0.000 1.030 78 K CA 0.335 56.510 56.287 -0.187 0.000 1.026 78 K CB 0.157 32.624 32.500 -0.055 0.000 0.809 78 K HN 0.068 nan 8.250 nan 0.000 0.504 79 K N 0.057 119.966 120.400 -0.819 0.000 3.257 79 K HA -0.254 4.011 4.320 -0.091 0.000 0.270 79 K C 0.700 176.666 176.600 -1.056 0.000 0.984 79 K CA 0.255 55.444 56.287 -1.830 0.000 0.739 79 K CB -1.909 29.662 32.500 -1.548 0.000 1.351 79 K HN 0.502 nan 8.250 nan 0.000 0.463 80 G N -0.408 108.005 108.800 -0.645 0.000 2.268 80 G HA2 -0.345 3.560 3.960 -0.091 0.000 0.240 80 G HA3 -0.345 3.560 3.960 -0.091 0.000 0.240 80 G C -0.005 174.352 174.900 -0.904 0.000 1.010 80 G CA 0.460 45.182 45.100 -0.631 0.000 0.618 80 G HN 0.617 nan 8.290 nan 0.000 0.516 81 H N 1.275 120.098 119.070 -0.411 0.000 2.768 81 H HA 0.434 4.938 4.556 -0.087 0.000 0.228 81 H C 1.320 176.568 175.328 -0.133 0.000 1.812 81 H CA 0.513 56.416 56.048 -0.242 0.000 1.273 81 H CB -0.563 29.099 29.762 -0.167 0.000 1.631 81 H HN 0.796 nan 8.280 nan 0.000 0.526 82 H N -0.939 118.138 119.070 0.011 0.000 2.512 82 H HA 0.123 4.623 4.556 -0.093 0.000 0.276 82 H C 1.225 176.564 175.328 0.017 0.000 1.126 82 H CA -0.073 55.981 56.048 0.008 0.000 1.060 82 H CB 0.604 30.370 29.762 0.005 0.000 1.646 82 H HN 0.357 nan 8.280 nan 0.000 0.571 83 E N 2.596 122.928 120.200 0.221 0.000 2.058 83 E HA -0.165 4.130 4.350 -0.091 0.000 0.194 83 E C 2.334 178.988 176.600 0.090 0.000 0.997 83 E CA 1.945 58.434 56.400 0.149 0.000 0.801 83 E CB -0.265 29.491 29.700 0.094 0.000 0.746 83 E HN 0.504 nan 8.360 nan 0.000 0.450 84 A N 0.125 122.991 122.820 0.076 0.000 1.972 84 A HA -0.168 4.097 4.320 -0.091 0.000 0.219 84 A C 1.984 179.595 177.584 0.045 0.000 1.169 84 A CA 1.812 53.879 52.037 0.050 0.000 0.635 84 A CB -0.539 18.485 19.000 0.040 0.000 0.810 84 A HN 0.284 nan 8.150 nan 0.000 0.446 85 E N -0.734 119.499 120.200 0.056 0.000 2.122 85 E HA 0.013 4.308 4.350 -0.091 0.000 0.190 85 E C 1.695 178.306 176.600 0.018 0.000 0.977 85 E CA 0.413 56.837 56.400 0.040 0.000 0.820 85 E CB -0.208 29.520 29.700 0.046 0.000 0.770 85 E HN 0.400 nan 8.360 nan 0.000 0.462 86 L N 0.915 122.135 121.223 -0.006 0.000 2.179 86 L HA -0.011 4.275 4.340 -0.091 0.000 0.208 86 L C 1.946 178.797 176.870 -0.031 0.000 1.096 86 L CA 1.423 56.223 54.840 -0.067 0.000 0.779 86 L CB -0.524 41.449 42.059 -0.143 0.000 0.922 86 L HN 0.024 nan 8.230 nan 0.000 0.443 87 K N -0.062 120.338 120.400 0.001 0.000 2.015 87 K HA -0.202 4.063 4.320 -0.091 0.000 0.216 87 K C -0.463 176.144 176.600 0.011 0.000 1.052 87 K CA 2.275 58.567 56.287 0.008 0.000 0.937 87 K CB -1.051 31.459 32.500 0.017 0.000 0.719 87 K HN 0.274 nan 8.250 nan 0.000 0.446 88 P HA -0.146 nan 4.420 nan 0.000 0.219 88 P C 1.533 178.872 177.300 0.065 0.000 1.150 88 P CA 0.977 64.097 63.100 0.034 0.000 0.814 88 P CB -0.005 31.721 31.700 0.043 0.000 0.787 89 L N 0.318 121.583 121.223 0.070 0.000 2.027 89 L HA -0.035 4.250 4.340 -0.091 0.000 0.206 89 L C 2.540 179.487 176.870 0.129 0.000 1.074 89 L CA 2.060 56.968 54.840 0.114 0.000 0.745 89 L CB -1.511 40.557 42.059 0.016 0.000 0.898 89 L HN -0.103 nan 8.230 nan 0.000 0.433 90 A N -0.997 121.852 122.820 0.047 0.000 1.883 90 A HA -0.291 3.974 4.320 -0.091 0.000 0.217 90 A C 2.190 179.798 177.584 0.040 0.000 1.186 90 A CA 2.062 54.169 52.037 0.116 0.000 0.624 90 A CB -0.671 18.372 19.000 0.071 0.000 0.822 90 A HN 0.670 nan 8.150 nan 0.000 0.444 91 Q N -0.068 119.718 119.800 -0.023 0.000 2.084 91 Q HA -0.149 4.136 4.340 -0.091 0.000 0.202 91 Q C 2.520 178.412 176.000 -0.180 0.000 0.978 91 Q CA 2.039 57.770 55.803 -0.121 0.000 0.844 91 Q CB -0.292 28.401 28.738 -0.075 0.000 0.898 91 Q HN 0.866 nan 8.270 nan 0.000 0.426 92 S N -0.239 115.416 115.700 -0.074 0.000 2.387 92 S HA -0.160 4.255 4.470 -0.091 0.000 0.226 92 S C 1.543 175.941 174.600 -0.336 0.000 1.026 92 S CA 1.142 59.203 58.200 -0.232 0.000 0.972 92 S CB -0.360 62.770 63.200 -0.118 0.000 0.814 92 S HN 0.392 nan 8.310 nan 0.000 0.477 93 H N 1.764 120.779 119.070 -0.092 0.000 2.428 93 H HA 0.415 4.916 4.556 -0.092 0.000 0.296 93 H C 2.441 177.624 175.328 -0.241 0.000 1.062 93 H CA 1.084 57.149 56.048 0.028 0.000 1.350 93 H CB -0.547 29.344 29.762 0.216 0.000 1.403 93 H HN 0.574 nan 8.280 nan 0.000 0.533 94 A N -0.067 122.430 122.820 -0.538 0.000 1.854 94 A HA -0.140 4.125 4.320 -0.091 0.000 0.214 94 A C 2.423 179.316 177.584 -1.151 0.000 1.192 94 A CA 2.108 53.382 52.037 -1.270 0.000 0.611 94 A CB -0.795 17.115 19.000 -1.818 0.000 0.832 94 A HN 0.546 nan 8.150 nan 0.000 0.442 95 T N -3.631 110.401 114.554 -0.870 0.000 3.040 95 T HA 0.154 4.449 4.350 -0.091 0.000 0.252 95 T C 1.714 176.208 174.700 -0.343 0.000 1.064 95 T CA 1.239 62.958 62.100 -0.636 0.000 1.110 95 T CB 0.120 68.747 68.868 -0.402 0.000 0.921 95 T HN 0.423 nan 8.240 nan 0.000 0.480 96 K N -0.420 119.732 120.400 -0.414 0.000 2.225 96 K HA 0.100 4.365 4.320 -0.091 0.000 0.204 96 K C 2.174 178.579 176.600 -0.325 0.000 1.047 96 K CA 0.152 56.206 56.287 -0.389 0.000 0.970 96 K CB 0.173 32.328 32.500 -0.574 0.000 0.939 96 K HN 0.282 nan 8.250 nan 0.000 0.472 97 H N 1.578 120.504 119.070 -0.241 0.000 2.512 97 H HA 0.122 4.621 4.556 -0.094 0.000 0.279 97 H C -0.084 175.130 175.328 -0.190 0.000 0.999 97 H CA 0.680 56.573 56.048 -0.258 0.000 1.283 97 H CB 0.346 29.856 29.762 -0.420 0.000 1.421 97 H HN 0.118 nan 8.280 nan 0.000 0.554 98 K N 0.398 120.735 120.400 -0.105 0.000 3.239 98 K HA -0.127 4.139 4.320 -0.091 0.000 0.270 98 K C -0.708 175.866 176.600 -0.043 0.000 1.049 98 K CA 0.247 56.489 56.287 -0.075 0.000 0.769 98 K CB -2.044 30.440 32.500 -0.027 0.000 1.305 98 K HN 0.235 nan 8.250 nan 0.000 0.469 99 I N 1.499 122.070 120.570 0.002 0.000 2.307 99 I HA 0.237 4.352 4.170 -0.091 0.000 0.289 99 I C -1.831 174.303 176.117 0.028 0.000 1.021 99 I CA -2.766 58.552 61.300 0.030 0.000 1.224 99 I CB 0.737 38.878 38.000 0.235 0.000 1.376 99 I HN -0.109 nan 8.210 nan 0.000 0.470 100 P HA 0.177 nan 4.420 nan 0.000 0.269 100 P C 1.388 178.596 177.300 -0.154 0.000 1.209 100 P CA -0.360 62.620 63.100 -0.200 0.000 0.776 100 P CB 1.073 32.489 31.700 -0.473 0.000 0.876 101 I N 1.502 121.982 120.570 -0.150 0.000 2.248 101 I HA -0.259 3.856 4.170 -0.091 0.000 0.248 101 I C 2.019 178.007 176.117 -0.215 0.000 1.107 101 I CA 1.898 63.036 61.300 -0.271 0.000 1.373 101 I CB -1.143 36.668 38.000 -0.315 0.000 1.055 101 I HN 0.470 nan 8.210 nan 0.000 0.418 102 K N 0.861 121.127 120.400 -0.223 0.000 2.152 102 K HA -0.182 4.083 4.320 -0.091 0.000 0.206 102 K C 2.129 178.402 176.600 -0.544 0.000 1.048 102 K CA 1.533 57.602 56.287 -0.362 0.000 0.933 102 K CB -0.520 31.800 32.500 -0.300 0.000 0.721 102 K HN 0.422 nan 8.250 nan 0.000 0.447 103 Y N -0.146 119.892 120.300 -0.437 0.000 2.421 103 Y HA -0.102 4.396 4.550 -0.088 0.000 0.292 103 Y C 1.721 177.569 175.900 -0.085 0.000 1.136 103 Y CA 0.153 58.103 58.100 -0.251 0.000 1.255 103 Y CB 0.056 38.570 38.460 0.090 0.000 0.991 103 Y HN -0.027 nan 8.280 nan 0.000 0.552 104 L N 0.055 121.316 121.223 0.063 0.000 2.156 104 L HA -0.183 4.103 4.340 -0.091 0.000 0.208 104 L C 2.419 179.326 176.870 0.062 0.000 1.095 104 L CA 1.155 56.054 54.840 0.099 0.000 0.770 104 L CB -0.410 41.667 42.059 0.030 0.000 0.914 104 L HN 0.296 nan 8.230 nan 0.000 0.439 105 E N 0.799 120.953 120.200 -0.076 0.000 2.072 105 E HA -0.208 4.087 4.350 -0.091 0.000 0.191 105 E C 2.243 178.887 176.600 0.074 0.000 0.985 105 E CA 1.253 57.627 56.400 -0.044 0.000 0.801 105 E CB -0.114 29.504 29.700 -0.137 0.000 0.750 105 E HN 0.476 nan 8.360 nan 0.000 0.452 106 F N 0.605 120.531 119.950 -0.040 0.000 2.102 106 F HA -0.163 4.328 4.527 -0.059 0.000 0.298 106 F C 2.574 178.371 175.800 -0.004 0.000 1.105 106 F CA 0.401 58.300 58.000 -0.168 0.000 1.239 106 F CB -0.119 38.585 39.000 -0.493 0.000 0.991 106 F HN 0.109 nan 8.300 nan 0.000 0.474 107 I N -0.528 120.186 120.570 0.239 0.000 2.546 107 I HA -0.248 3.867 4.170 -0.091 0.000 0.255 107 I C 2.223 178.426 176.117 0.143 0.000 1.163 107 I CA 0.902 62.309 61.300 0.180 0.000 1.457 107 I CB -0.115 37.995 38.000 0.183 0.000 1.092 107 I HN 0.029 nan 8.210 nan 0.000 0.434 108 S N 0.709 116.495 115.700 0.143 0.000 2.368 108 S HA -0.167 4.249 4.470 -0.091 0.000 0.225 108 S C 1.790 176.479 174.600 0.149 0.000 1.030 108 S CA 1.137 59.410 58.200 0.122 0.000 0.999 108 S CB -0.223 63.048 63.200 0.120 0.000 0.844 108 S HN 0.474 nan 8.310 nan 0.000 0.459 109 E N 1.523 121.827 120.200 0.173 0.000 2.110 109 E HA -0.049 4.246 4.350 -0.091 0.000 0.193 109 E C 2.313 179.026 176.600 0.189 0.000 0.988 109 E CA 1.083 57.596 56.400 0.189 0.000 0.804 109 E CB -0.465 29.365 29.700 0.216 0.000 0.745 109 E HN 0.505 nan 8.360 nan 0.000 0.458 110 A N 1.061 123.977 122.820 0.160 0.000 1.898 110 A HA -0.105 4.160 4.320 -0.091 0.000 0.216 110 A C 2.336 180.001 177.584 0.136 0.000 1.181 110 A CA 0.864 52.973 52.037 0.121 0.000 0.620 110 A CB -0.586 18.453 19.000 0.066 0.000 0.819 110 A HN 0.152 nan 8.150 nan 0.000 0.442 111 I N -0.253 120.393 120.570 0.127 0.000 2.163 111 I HA -0.297 3.818 4.170 -0.091 0.000 0.243 111 I C 2.311 178.508 176.117 0.134 0.000 1.085 111 I CA 1.540 62.916 61.300 0.128 0.000 1.347 111 I CB -0.341 37.739 38.000 0.133 0.000 1.044 111 I HN 0.304 nan 8.210 nan 0.000 0.408 112 I N -0.333 120.352 120.570 0.192 0.000 2.226 112 I HA -0.353 3.762 4.170 -0.091 0.000 0.245 112 I C 2.726 178.997 176.117 0.256 0.000 1.100 112 I CA 1.415 62.881 61.300 0.276 0.000 1.374 112 I CB -0.671 37.523 38.000 0.323 0.000 1.057 112 I HN 0.369 nan 8.210 nan 0.000 0.413 113 H N 0.824 119.981 119.070 0.145 0.000 2.321 113 H HA -0.128 4.373 4.556 -0.092 0.000 0.300 113 H C 2.309 177.687 175.328 0.083 0.000 1.087 113 H CA 2.002 58.129 56.048 0.132 0.000 1.319 113 H CB 0.067 29.877 29.762 0.081 0.000 1.379 113 H HN 0.121 nan 8.280 nan 0.000 0.501 114 V N 1.365 121.373 119.914 0.157 0.000 2.407 114 V HA -0.240 3.825 4.120 -0.091 0.000 0.248 114 V C 3.013 179.037 176.094 -0.116 0.000 1.055 114 V CA 1.381 63.694 62.300 0.022 0.000 1.049 114 V CB -0.559 31.277 31.823 0.021 0.000 0.662 114 V HN 0.311 nan 8.190 nan 0.000 0.455 115 L N -0.698 120.434 121.223 -0.151 0.000 2.093 115 L HA -0.184 4.101 4.340 -0.091 0.000 0.208 115 L C 2.566 179.217 176.870 -0.365 0.000 1.085 115 L CA 1.775 56.407 54.840 -0.348 0.000 0.755 115 L CB -0.680 40.854 42.059 -0.876 0.000 0.904 115 L HN 0.444 nan 8.230 nan 0.000 0.435 116 H N -0.432 118.499 119.070 -0.231 0.000 2.357 116 H HA -0.113 4.388 4.556 -0.091 0.000 0.301 116 H C 2.401 177.673 175.328 -0.093 0.000 1.082 116 H CA 1.789 57.890 56.048 0.088 0.000 1.342 116 H CB 0.131 30.003 29.762 0.183 0.000 1.389 116 H HN 0.110 nan 8.280 nan 0.000 0.511 117 S N -0.003 115.544 115.700 -0.255 0.000 2.356 117 S HA -0.106 4.309 4.470 -0.091 0.000 0.223 117 S C 2.044 176.439 174.600 -0.341 0.000 1.032 117 S CA 1.473 59.498 58.200 -0.292 0.000 1.005 117 S CB -0.076 62.999 63.200 -0.209 0.000 0.867 117 S HN 0.461 nan 8.310 nan 0.000 0.449 118 R N -0.156 120.069 120.500 -0.458 0.000 2.210 118 R HA 0.117 4.402 4.340 -0.091 0.000 0.203 118 R C 0.088 175.886 176.300 -0.837 0.000 1.010 118 R CA 0.673 56.349 56.100 -0.706 0.000 1.008 118 R CB 0.175 29.867 30.300 -1.014 0.000 0.923 118 R HN 0.426 nan 8.270 nan 0.000 0.469 119 H N -0.640 118.356 119.070 -0.123 0.000 2.716 119 H HA 0.175 4.676 4.556 -0.092 0.000 0.230 119 H C -2.037 173.292 175.328 0.003 0.000 1.401 119 H CA -1.748 54.266 56.048 -0.057 0.000 1.168 119 H CB 0.893 30.624 29.762 -0.052 0.000 1.935 119 H HN 0.066 nan 8.280 nan 0.000 0.538 120 P HA -0.109 nan 4.420 nan 0.000 0.217 120 P C 1.795 179.149 177.300 0.090 0.000 1.150 120 P CA 1.274 64.351 63.100 -0.038 0.000 0.832 120 P CB -0.005 31.592 31.700 -0.171 0.000 0.787 121 G N -0.071 108.780 108.800 0.086 0.000 2.471 121 G HA2 -0.157 3.748 3.960 -0.091 0.000 0.219 121 G HA3 -0.157 3.748 3.960 -0.091 0.000 0.219 121 G C 1.044 176.033 174.900 0.149 0.000 1.125 121 G CA 0.566 45.725 45.100 0.098 0.000 0.775 121 G HN 0.244 nan 8.290 nan 0.000 0.548 122 D N -1.071 119.458 120.400 0.216 0.000 2.440 122 D HA 0.153 4.738 4.640 -0.091 0.000 0.216 122 D C -0.531 176.007 176.300 0.396 0.000 1.150 122 D CA -0.276 53.897 54.000 0.289 0.000 0.832 122 D CB 0.575 41.541 40.800 0.276 0.000 0.992 122 D HN 0.245 nan 8.370 nan 0.000 0.502 123 F N 1.145 121.177 119.950 0.136 0.000 2.556 123 F HA 0.328 4.798 4.527 -0.095 0.000 0.384 123 F C 0.780 176.682 175.800 0.170 0.000 1.493 123 F CA -0.736 57.358 58.000 0.158 0.000 1.119 123 F CB 0.515 39.630 39.000 0.191 0.000 1.280 123 F HN -0.213 nan 8.300 nan 0.000 0.525 124 G N 0.400 109.243 108.800 0.072 0.000 2.570 124 G HA2 0.348 4.254 3.960 -0.091 0.000 0.276 124 G HA3 0.348 4.254 3.960 -0.091 0.000 0.276 124 G C 1.112 175.923 174.900 -0.148 0.000 1.346 124 G CA 0.058 45.158 45.100 -0.000 0.000 1.034 124 G HN 0.446 nan 8.290 nan 0.000 0.512 125 A N -0.287 122.466 122.820 -0.112 0.000 1.933 125 A HA -0.072 4.194 4.320 -0.091 0.000 0.218 125 A C 2.070 179.551 177.584 -0.172 0.000 1.175 125 A CA 2.297 54.242 52.037 -0.155 0.000 0.628 125 A CB -0.599 18.345 19.000 -0.094 0.000 0.814 125 A HN 0.696 nan 8.150 nan 0.000 0.444 126 D N 0.761 121.088 120.400 -0.122 0.000 2.104 126 D HA -0.098 4.488 4.640 -0.091 0.000 0.194 126 D C 1.829 178.047 176.300 -0.137 0.000 0.994 126 D CA 1.739 55.675 54.000 -0.106 0.000 0.830 126 D CB -0.913 39.848 40.800 -0.065 0.000 0.959 126 D HN 0.387 nan 8.370 nan 0.000 0.452 127 A N 0.331 123.054 122.820 -0.161 0.000 1.969 127 A HA -0.181 4.085 4.320 -0.091 0.000 0.218 127 A C 2.300 179.628 177.584 -0.427 0.000 1.169 127 A CA 1.502 53.440 52.037 -0.165 0.000 0.635 127 A CB -0.691 18.303 19.000 -0.009 0.000 0.810 127 A HN 0.281 nan 8.150 nan 0.000 0.445 128 Q N -0.707 118.633 119.800 -0.767 0.000 2.084 128 Q HA -0.107 4.179 4.340 -0.091 0.000 0.202 128 Q C 2.185 178.013 176.000 -0.287 0.000 0.978 128 Q CA 1.271 56.591 55.803 -0.806 0.000 0.844 128 Q CB -0.411 27.940 28.738 -0.646 0.000 0.898 128 Q HN 0.682 nan 8.270 nan 0.000 0.426 129 G N 0.475 109.146 108.800 -0.215 0.000 2.408 129 G HA2 -0.200 3.705 3.960 -0.091 0.000 0.217 129 G HA3 -0.200 3.705 3.960 -0.091 0.000 0.217 129 G C 1.462 176.294 174.900 -0.112 0.000 1.150 129 G CA 0.774 45.796 45.100 -0.129 0.000 0.776 129 G HN 0.411 nan 8.290 nan 0.000 0.542 130 A N 0.336 123.083 122.820 -0.121 0.000 1.898 130 A HA 0.036 4.301 4.320 -0.091 0.000 0.216 130 A C 2.299 179.824 177.584 -0.098 0.000 1.181 130 A CA 2.163 54.121 52.037 -0.131 0.000 0.620 130 A CB -0.343 18.593 19.000 -0.106 0.000 0.819 130 A HN 0.379 nan 8.150 nan 0.000 0.442 131 M N 0.711 120.321 119.600 0.016 0.000 2.175 131 M HA -0.103 4.322 4.480 -0.091 0.000 0.264 131 M C 1.739 178.083 176.300 0.073 0.000 1.063 131 M CA 1.824 57.197 55.300 0.122 0.000 1.119 131 M CB -0.871 31.971 32.600 0.403 0.000 1.377 131 M HN 0.605 nan 8.290 nan 0.000 0.415 132 N N -0.063 118.662 118.700 0.042 0.000 2.069 132 N HA -0.217 4.469 4.740 -0.091 0.000 0.191 132 N C 1.588 177.093 175.510 -0.008 0.000 1.031 132 N CA 1.510 54.577 53.050 0.029 0.000 0.852 132 N CB -0.013 38.477 38.487 0.005 0.000 1.018 132 N HN 0.460 nan 8.380 nan 0.000 0.423 133 K N 0.418 120.780 120.400 -0.064 0.000 2.057 133 K HA -0.075 4.191 4.320 -0.091 0.000 0.207 133 K C 2.174 178.710 176.600 -0.107 0.000 1.049 133 K CA 1.240 57.465 56.287 -0.103 0.000 0.931 133 K CB -0.154 32.241 32.500 -0.175 0.000 0.714 133 K HN 0.223 nan 8.250 nan 0.000 0.440 134 A N 1.381 124.115 122.820 -0.145 0.000 1.902 134 A HA -0.123 4.142 4.320 -0.091 0.000 0.217 134 A C 2.101 179.728 177.584 0.071 0.000 1.181 134 A CA 1.251 53.237 52.037 -0.085 0.000 0.623 134 A CB -0.571 18.385 19.000 -0.073 0.000 0.818 134 A HN 0.156 nan 8.150 nan 0.000 0.443 135 L N -0.876 120.379 121.223 0.053 0.000 2.156 135 L HA -0.131 4.154 4.340 -0.091 0.000 0.208 135 L C 2.541 179.508 176.870 0.161 0.000 1.095 135 L CA 1.120 56.019 54.840 0.098 0.000 0.770 135 L CB -0.576 41.518 42.059 0.058 0.000 0.914 135 L HN 0.446 nan 8.230 nan 0.000 0.439 136 E N 0.252 120.504 120.200 0.088 0.000 2.077 136 E HA -0.258 4.037 4.350 -0.091 0.000 0.193 136 E C 2.154 178.800 176.600 0.077 0.000 0.989 136 E CA 1.196 57.634 56.400 0.064 0.000 0.800 136 E CB -0.145 29.567 29.700 0.021 0.000 0.746 136 E HN 0.269 nan 8.360 nan 0.000 0.452 137 L N 0.714 121.999 121.223 0.105 0.000 2.046 137 L HA -0.171 4.114 4.340 -0.091 0.000 0.208 137 L C 2.163 179.152 176.870 0.199 0.000 1.077 137 L CA 1.527 56.458 54.840 0.152 0.000 0.747 137 L CB -0.612 41.566 42.059 0.198 0.000 0.896 137 L HN 0.091 nan 8.230 nan 0.000 0.432 138 F N 0.340 120.320 119.950 0.050 0.000 2.065 138 F HA -0.277 4.209 4.527 -0.068 0.000 0.298 138 F C 2.546 178.285 175.800 -0.102 0.000 1.112 138 F CA 1.903 59.858 58.000 -0.075 0.000 1.212 138 F CB -0.228 38.722 39.000 -0.082 0.000 0.975 138 F HN -0.005 nan 8.300 nan 0.000 0.476 139 R N 0.402 120.867 120.500 -0.058 0.000 2.081 139 R HA -0.177 4.108 4.340 -0.091 0.000 0.235 139 R C 2.388 178.557 176.300 -0.218 0.000 1.131 139 R CA 1.609 57.572 56.100 -0.227 0.000 0.960 139 R CB -0.535 29.724 30.300 -0.068 0.000 0.856 139 R HN 0.352 nan 8.270 nan 0.000 0.436 140 K N 0.958 121.296 120.400 -0.103 0.000 2.032 140 K HA -0.184 4.081 4.320 -0.091 0.000 0.209 140 K C 1.128 177.674 176.600 -0.091 0.000 1.048 140 K CA 2.025 58.266 56.287 -0.075 0.000 0.927 140 K CB 0.033 32.524 32.500 -0.015 0.000 0.712 140 K HN 0.012 nan 8.250 nan 0.000 0.441 141 D N 0.570 120.919 120.400 -0.085 0.000 2.194 141 D HA -0.050 4.535 4.640 -0.091 0.000 0.204 141 D C 1.951 178.154 176.300 -0.162 0.000 0.964 141 D CA 0.801 54.762 54.000 -0.065 0.000 0.846 141 D CB -0.009 40.826 40.800 0.058 0.000 0.962 141 D HN 0.293 nan 8.370 nan 0.000 0.490 142 I N 1.087 121.459 120.570 -0.330 0.000 2.252 142 I HA -0.227 3.888 4.170 -0.091 0.000 0.245 142 I C 2.395 178.324 176.117 -0.314 0.000 1.102 142 I CA 0.891 61.962 61.300 -0.382 0.000 1.385 142 I CB -0.164 37.435 38.000 -0.667 0.000 1.064 142 I HN -0.077 nan 8.210 nan 0.000 0.414 143 A N 0.745 123.365 122.820 -0.333 0.000 1.933 143 A HA -0.166 4.099 4.320 -0.091 0.000 0.218 143 A C 2.522 180.074 177.584 -0.054 0.000 1.175 143 A CA 1.816 53.705 52.037 -0.246 0.000 0.628 143 A CB -0.719 18.163 19.000 -0.197 0.000 0.814 143 A HN 0.442 nan 8.150 nan 0.000 0.444 144 A N -0.198 122.594 122.820 -0.046 0.000 1.930 144 A HA -0.134 4.131 4.320 -0.091 0.000 0.217 144 A C 2.106 179.717 177.584 0.046 0.000 1.175 144 A CA 1.714 53.754 52.037 0.005 0.000 0.627 144 A CB -0.361 18.638 19.000 -0.002 0.000 0.815 144 A HN 0.549 nan 8.150 nan 0.000 0.443 145 K N -1.505 118.927 120.400 0.053 0.000 2.057 145 K HA -0.099 4.166 4.320 -0.091 0.000 0.206 145 K C 1.839 178.547 176.600 0.180 0.000 1.050 145 K CA 1.505 57.847 56.287 0.092 0.000 0.935 145 K CB -0.360 32.181 32.500 0.068 0.000 0.715 145 K HN 0.668 nan 8.250 nan 0.000 0.439 146 Y N 1.467 121.752 120.300 -0.024 0.000 2.128 146 Y HA -0.298 4.231 4.550 -0.036 0.000 0.284 146 Y C 2.644 178.598 175.900 0.090 0.000 1.154 146 Y CA 1.189 59.307 58.100 0.031 0.000 1.149 146 Y CB 0.027 38.493 38.460 0.011 0.000 0.976 146 Y HN 0.047 nan 8.280 nan 0.000 0.505 147 K N 0.789 121.313 120.400 0.207 0.000 2.026 147 K HA -0.280 3.985 4.320 -0.091 0.000 0.208 147 K C 2.069 178.722 176.600 0.088 0.000 1.048 147 K CA 1.800 58.158 56.287 0.118 0.000 0.929 147 K CB -0.239 32.302 32.500 0.069 0.000 0.713 147 K HN 0.347 nan 8.250 nan 0.000 0.439 148 E N 0.647 120.896 120.200 0.082 0.000 2.065 148 E HA -0.234 4.061 4.350 -0.091 0.000 0.201 148 E C 1.746 178.387 176.600 0.068 0.000 1.016 148 E CA 1.631 58.067 56.400 0.059 0.000 0.818 148 E CB -0.132 29.599 29.700 0.051 0.000 0.749 148 E HN 0.388 nan 8.360 nan 0.000 0.453 149 L N -0.620 120.672 121.223 0.115 0.000 2.599 149 L HA 0.135 4.420 4.340 -0.091 0.000 0.230 149 L C 1.368 178.333 176.870 0.159 0.000 1.141 149 L CA 0.447 55.389 54.840 0.170 0.000 0.877 149 L CB 0.156 42.344 42.059 0.215 0.000 1.009 149 L HN 0.525 nan 8.230 nan 0.000 0.447 150 G N -0.847 107.994 108.800 0.068 0.000 2.132 150 G HA2 -0.320 3.585 3.960 -0.091 0.000 0.228 150 G HA3 -0.320 3.585 3.960 -0.091 0.000 0.228 150 G C 0.126 174.845 174.900 -0.301 0.000 1.000 150 G CA -0.110 44.914 45.100 -0.127 0.000 0.693 150 G HN 0.433 nan 8.290 nan 0.000 0.515 151 Y N -0.735 119.536 120.300 -0.049 0.000 2.641 151 Y HA 0.323 4.809 4.550 -0.107 0.000 0.248 151 Y C 2.128 178.080 175.900 0.087 0.000 1.170 151 Y CA 0.502 58.569 58.100 -0.054 0.000 1.201 151 Y CB 0.577 38.877 38.460 -0.266 0.000 1.232 151 Y HN 0.388 nan 8.280 nan 0.000 0.537 152 Q N 0.997 120.925 119.800 0.213 0.000 2.230 152 Q HA 0.186 4.472 4.340 -0.091 0.000 0.202 152 Q C 1.035 177.094 176.000 0.098 0.000 0.963 152 Q CA 1.117 57.028 55.803 0.181 0.000 0.866 152 Q CB 0.104 28.907 28.738 0.109 0.000 0.931 152 Q HN 0.579 nan 8.270 nan 0.000 0.452 153 G N 0.000 108.832 108.800 0.054 0.000 5.446 153 G HA2 0.000 3.905 3.960 -0.091 0.000 0.244 153 G HA3 0.000 3.905 3.960 -0.091 0.000 0.244 153 G CA 0.000 45.113 45.100 0.022 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925