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 1j40_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.130 176.094 0.060 0.000 1.182 1 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 H N 2.027 121.075 119.070 -0.037 0.000 3.775 2 H HA 0.411 4.967 4.556 -0.000 0.000 0.200 2 H C -0.187 175.121 175.328 -0.034 0.000 1.655 2 H CA -0.053 55.977 56.048 -0.031 0.000 1.359 2 H CB -0.785 28.962 29.762 -0.025 0.000 1.643 2 H HN 0.327 nan 8.280 nan 0.000 0.706 3 L N 1.916 123.068 121.223 -0.117 0.000 2.397 3 L HA 0.102 4.442 4.340 -0.000 0.000 0.271 3 L C 1.184 177.913 176.870 -0.235 0.000 1.148 3 L CA -0.004 54.742 54.840 -0.157 0.000 0.825 3 L CB 0.697 42.687 42.059 -0.116 0.000 1.117 3 L HN 0.495 nan 8.230 nan 0.000 0.456 4 T N 0.150 114.577 114.554 -0.212 0.000 2.860 4 T HA 0.178 4.528 4.350 -0.000 0.000 0.299 4 T C -1.711 172.917 174.700 -0.121 0.000 1.045 4 T CA -1.409 60.579 62.100 -0.187 0.000 1.071 4 T CB 0.828 69.613 68.868 -0.139 0.000 0.985 4 T HN 0.369 nan 8.240 nan 0.000 0.537 5 P HA -0.207 nan 4.420 nan 0.000 0.216 5 P C 1.712 178.980 177.300 -0.054 0.000 1.154 5 P CA 1.348 64.412 63.100 -0.060 0.000 0.865 5 P CB 0.021 31.694 31.700 -0.045 0.000 0.789 6 E N 0.138 120.305 120.200 -0.055 0.000 2.150 6 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 6 E C 1.778 178.347 176.600 -0.052 0.000 0.985 6 E CA 1.217 57.590 56.400 -0.045 0.000 0.814 6 E CB -0.972 28.704 29.700 -0.041 0.000 0.752 6 E HN 0.404 nan 8.360 nan 0.000 0.466 7 E N 1.216 121.374 120.200 -0.070 0.000 2.107 7 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 7 E C 2.079 178.625 176.600 -0.091 0.000 0.982 7 E CA 0.716 57.068 56.400 -0.082 0.000 0.809 7 E CB 0.032 29.673 29.700 -0.099 0.000 0.756 7 E HN 0.212 nan 8.360 nan 0.000 0.459 8 K N 0.393 120.742 120.400 -0.085 0.000 2.032 8 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 8 K C 2.353 178.923 176.600 -0.050 0.000 1.048 8 K CA 1.418 57.658 56.287 -0.078 0.000 0.927 8 K CB -0.057 32.406 32.500 -0.061 0.000 0.712 8 K HN -0.063 nan 8.250 nan 0.000 0.441 9 S N 0.659 116.339 115.700 -0.034 0.000 2.368 9 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 9 S C 2.073 176.675 174.600 0.003 0.000 1.030 9 S CA 1.281 59.474 58.200 -0.011 0.000 0.999 9 S CB -0.204 62.989 63.200 -0.011 0.000 0.844 9 S HN 0.447 nan 8.310 nan 0.000 0.459 10 A N 0.960 123.775 122.820 -0.009 0.000 1.930 10 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 10 A C 2.328 179.949 177.584 0.062 0.000 1.175 10 A CA 1.247 53.292 52.037 0.013 0.000 0.627 10 A CB -0.786 18.209 19.000 -0.008 0.000 0.815 10 A HN 0.335 nan 8.150 nan 0.000 0.443 11 V N -0.284 119.624 119.914 -0.010 0.000 2.295 11 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 11 V C 2.767 178.941 176.094 0.133 0.000 1.049 11 V CA 2.513 64.778 62.300 -0.059 0.000 1.024 11 V CB -1.222 30.366 31.823 -0.391 0.000 0.648 11 V HN 0.596 nan 8.190 nan 0.000 0.447 12 T N 0.389 114.987 114.554 0.073 0.000 2.720 12 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 12 T C 2.046 176.857 174.700 0.185 0.000 1.037 12 T CA 1.709 63.889 62.100 0.135 0.000 1.144 12 T CB -0.462 68.446 68.868 0.066 0.000 0.864 12 T HN 0.574 nan 8.240 nan 0.000 0.444 13 A N 1.343 124.240 122.820 0.128 0.000 1.877 13 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 13 A C 2.326 179.985 177.584 0.124 0.000 1.186 13 A CA 1.102 53.203 52.037 0.106 0.000 0.620 13 A CB -0.913 18.123 19.000 0.060 0.000 0.822 13 A HN 0.435 nan 8.150 nan 0.000 0.443 14 L N -1.416 119.893 121.223 0.143 0.000 2.046 14 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 14 L C 2.507 179.502 176.870 0.208 0.000 1.077 14 L CA 1.821 56.695 54.840 0.056 0.000 0.747 14 L CB -0.511 41.599 42.059 0.084 0.000 0.896 14 L HN 0.787 nan 8.230 nan 0.000 0.432 15 W N 0.667 122.072 121.300 0.175 0.000 2.374 15 W HA -0.147 4.513 4.660 -0.000 0.000 0.288 15 W C 1.905 178.508 176.519 0.141 0.000 1.218 15 W CA 1.221 58.681 57.345 0.193 0.000 1.245 15 W CB -0.201 29.388 29.460 0.214 0.000 1.126 15 W HN 0.270 nan 8.180 nan 0.000 0.545 16 G N 0.477 109.415 108.800 0.230 0.000 2.535 16 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 16 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 16 G C 1.389 176.324 174.900 0.058 0.000 1.122 16 G CA 0.531 45.699 45.100 0.115 0.000 0.769 16 G HN 0.257 nan 8.290 nan 0.000 0.549 17 K N -0.341 120.115 120.400 0.094 0.000 2.358 17 K HA 0.243 4.563 4.320 -0.000 0.000 0.197 17 K C -0.008 176.653 176.600 0.101 0.000 1.025 17 K CA -0.297 56.081 56.287 0.151 0.000 1.104 17 K CB 1.306 34.001 32.500 0.324 0.000 0.855 17 K HN 0.092 nan 8.250 nan 0.000 0.531 18 V N 2.955 122.812 119.914 -0.095 0.000 2.530 18 V HA 0.013 4.133 4.120 -0.000 0.000 0.282 18 V C 0.180 176.034 176.094 -0.400 0.000 1.048 18 V CA -0.693 61.403 62.300 -0.340 0.000 0.997 18 V CB 0.910 32.257 31.823 -0.794 0.000 0.987 18 V HN 0.263 nan 8.190 nan 0.000 0.477 19 N N 4.398 122.841 118.700 -0.429 0.000 2.415 19 N HA 0.067 4.807 4.740 -0.000 0.000 0.246 19 N C 0.872 176.186 175.510 -0.328 0.000 1.078 19 N CA -0.088 52.757 53.050 -0.341 0.000 0.942 19 N CB 1.784 40.065 38.487 -0.344 0.000 1.140 19 N HN 0.541 nan 8.380 nan 0.000 0.501 20 V N 1.359 121.119 119.914 -0.258 0.000 2.548 20 V HA -0.101 4.018 4.120 -0.000 0.000 0.249 20 V C 1.247 177.261 176.094 -0.133 0.000 1.055 20 V CA 1.445 63.627 62.300 -0.197 0.000 1.065 20 V CB -0.490 31.267 31.823 -0.109 0.000 0.681 20 V HN 0.392 nan 8.190 nan 0.000 0.462 21 D N 0.763 121.090 120.400 -0.122 0.000 2.097 21 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 21 D C 2.248 178.481 176.300 -0.111 0.000 0.989 21 D CA 2.037 55.980 54.000 -0.094 0.000 0.827 21 D CB -0.131 40.618 40.800 -0.085 0.000 0.966 21 D HN 0.641 nan 8.370 nan 0.000 0.456 22 E N -0.003 120.101 120.200 -0.159 0.000 2.028 22 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 22 E C 2.266 178.761 176.600 -0.175 0.000 0.984 22 E CA 0.566 56.864 56.400 -0.171 0.000 0.800 22 E CB 0.057 29.618 29.700 -0.232 0.000 0.758 22 E HN 0.067 nan 8.360 nan 0.000 0.448 23 V N 0.964 120.740 119.914 -0.230 0.000 2.358 23 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 23 V C 2.295 178.315 176.094 -0.123 0.000 1.047 23 V CA 1.966 64.141 62.300 -0.209 0.000 1.035 23 V CB -0.851 30.798 31.823 -0.290 0.000 0.658 23 V HN 0.410 nan 8.190 nan 0.000 0.452 24 G N 0.058 108.800 108.800 -0.096 0.000 2.404 24 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 24 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 24 G C 1.640 176.526 174.900 -0.024 0.000 1.174 24 G CA 0.897 45.975 45.100 -0.036 0.000 0.780 24 G HN 0.569 nan 8.290 nan 0.000 0.537 25 G N 0.383 109.160 108.800 -0.038 0.000 2.418 25 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 25 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 25 G C 1.659 176.542 174.900 -0.029 0.000 1.158 25 G CA 1.024 46.108 45.100 -0.026 0.000 0.771 25 G HN 0.361 nan 8.290 nan 0.000 0.545 26 E N 0.795 120.968 120.200 -0.045 0.000 2.077 26 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 26 E C 2.946 179.530 176.600 -0.027 0.000 0.989 26 E CA 1.037 57.416 56.400 -0.035 0.000 0.800 26 E CB -0.397 29.278 29.700 -0.041 0.000 0.746 26 E HN 0.361 nan 8.360 nan 0.000 0.452 27 A N 1.171 123.972 122.820 -0.031 0.000 1.855 27 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 27 A C 2.247 179.835 177.584 0.007 0.000 1.191 27 A CA 1.176 53.203 52.037 -0.016 0.000 0.613 27 A CB -0.640 18.340 19.000 -0.034 0.000 0.829 27 A HN 0.231 nan 8.150 nan 0.000 0.442 28 L N 0.131 121.359 121.223 0.009 0.000 2.056 28 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 28 L C 2.413 179.262 176.870 -0.036 0.000 1.078 28 L CA 2.190 57.029 54.840 -0.002 0.000 0.749 28 L CB -1.042 41.023 42.059 0.010 0.000 0.901 28 L HN 0.320 nan 8.230 nan 0.000 0.433 29 G N -0.798 107.987 108.800 -0.026 0.000 2.446 29 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 29 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 29 G C 1.774 176.653 174.900 -0.036 0.000 1.168 29 G CA 0.836 45.917 45.100 -0.030 0.000 0.771 29 G HN 0.380 nan 8.290 nan 0.000 0.551 30 R N -0.610 119.872 120.500 -0.030 0.000 2.115 30 R HA 0.067 4.407 4.340 -0.000 0.000 0.230 30 R C 2.465 178.746 176.300 -0.032 0.000 1.111 30 R CA 0.767 56.840 56.100 -0.045 0.000 0.976 30 R CB -0.427 29.849 30.300 -0.041 0.000 0.870 30 R HN 0.364 nan 8.270 nan 0.000 0.445 31 L N 1.048 122.289 121.223 0.029 0.000 2.012 31 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 31 L C 1.816 178.701 176.870 0.025 0.000 1.073 31 L CA 1.786 56.691 54.840 0.108 0.000 0.748 31 L CB -0.251 41.869 42.059 0.101 0.000 0.891 31 L HN 0.145 nan 8.230 nan 0.000 0.431 32 L N -1.980 119.226 121.223 -0.028 0.000 2.291 32 L HA -0.113 4.227 4.340 -0.000 0.000 0.214 32 L C 2.205 179.029 176.870 -0.078 0.000 1.120 32 L CA 0.347 55.160 54.840 -0.045 0.000 0.799 32 L CB -0.396 41.637 42.059 -0.043 0.000 0.925 32 L HN 0.136 nan 8.230 nan 0.000 0.446 33 V N -1.229 118.627 119.914 -0.096 0.000 2.426 33 V HA -0.122 3.998 4.120 -0.000 0.000 0.242 33 V C 2.247 178.223 176.094 -0.197 0.000 1.036 33 V CA 0.971 63.204 62.300 -0.112 0.000 1.044 33 V CB 0.376 32.145 31.823 -0.091 0.000 0.688 33 V HN 0.134 nan 8.190 nan 0.000 0.462 34 V N -1.267 118.457 119.914 -0.317 0.000 2.453 34 V HA -0.102 4.018 4.120 -0.000 0.000 0.247 34 V C 0.769 176.346 176.094 -0.861 0.000 1.048 34 V CA 1.302 63.248 62.300 -0.591 0.000 1.049 34 V CB -0.546 30.817 31.823 -0.766 0.000 0.672 34 V HN 0.622 nan 8.190 nan 0.000 0.457 35 Y N 0.370 120.427 120.300 -0.405 0.000 2.747 35 Y HA 0.386 4.936 4.550 -0.000 0.000 0.362 35 Y C -1.689 173.633 175.900 -0.963 0.000 1.026 35 Y CA -2.889 54.582 58.100 -1.049 0.000 1.135 35 Y CB 0.320 38.138 38.460 -1.071 0.000 1.175 35 Y HN 0.151 nan 8.280 nan 0.000 0.643 36 P HA -0.172 nan 4.420 nan 0.000 0.222 36 P C 1.132 178.446 177.300 0.023 0.000 1.147 36 P CA 1.354 64.399 63.100 -0.091 0.000 0.790 36 P CB -0.039 31.682 31.700 0.036 0.000 0.780 37 W N 1.258 122.625 121.300 0.112 0.000 2.421 37 W HA -0.103 4.557 4.660 -0.000 0.000 0.270 37 W C 1.617 178.193 176.519 0.095 0.000 1.233 37 W CA 1.581 58.970 57.345 0.075 0.000 1.226 37 W CB -2.472 27.025 29.460 0.062 0.000 1.121 37 W HN -0.061 nan 8.180 nan 0.000 0.579 38 T N -1.516 112.954 114.554 -0.140 0.000 3.051 38 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 38 T C 1.506 176.383 174.700 0.296 0.000 1.127 38 T CA 1.443 63.644 62.100 0.167 0.000 1.107 38 T CB -0.579 68.365 68.868 0.127 0.000 0.898 38 T HN 0.470 nan 8.240 nan 0.000 0.517 39 Q N 1.110 121.008 119.800 0.164 0.000 2.368 39 Q HA -0.133 4.207 4.340 -0.000 0.000 0.210 39 Q C 2.486 178.544 176.000 0.096 0.000 0.982 39 Q CA 1.238 57.152 55.803 0.184 0.000 0.884 39 Q CB -0.343 28.455 28.738 0.100 0.000 0.933 39 Q HN 0.797 nan 8.270 nan 0.000 0.460 40 R N -0.294 120.176 120.500 -0.050 0.000 2.127 40 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 40 R C 1.084 177.160 176.300 -0.373 0.000 1.134 40 R CA 1.572 57.516 56.100 -0.261 0.000 0.975 40 R CB -0.447 29.599 30.300 -0.424 0.000 0.865 40 R HN 0.155 nan 8.270 nan 0.000 0.447 41 F N -0.402 119.438 119.950 -0.184 0.000 2.789 41 F HA 0.218 4.745 4.527 0.000 0.000 0.300 41 F C 0.492 175.759 175.800 -0.888 0.000 1.132 41 F CA 0.189 57.869 58.000 -0.532 0.000 1.404 41 F CB 0.319 38.885 39.000 -0.725 0.000 1.114 41 F HN -0.090 nan 8.300 nan 0.000 0.584 42 F N -0.993 118.876 119.950 -0.134 0.000 2.814 42 F HA 0.223 4.750 4.527 -0.000 0.000 0.326 42 F C 1.575 177.228 175.800 -0.244 0.000 1.159 42 F CA -0.732 56.995 58.000 -0.454 0.000 1.234 42 F CB -0.452 38.167 39.000 -0.635 0.000 1.016 42 F HN -0.102 nan 8.300 nan 0.000 0.510 43 E N 0.820 121.015 120.200 -0.007 0.000 2.130 43 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 43 E C 2.230 178.896 176.600 0.110 0.000 0.998 43 E CA 1.781 58.209 56.400 0.047 0.000 0.806 43 E CB 0.171 29.876 29.700 0.009 0.000 0.738 43 E HN 0.377 nan 8.360 nan 0.000 0.459 44 S N -0.493 115.284 115.700 0.129 0.000 2.507 44 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 44 S C 1.408 176.239 174.600 0.385 0.000 0.988 44 S CA 0.286 58.616 58.200 0.216 0.000 0.944 44 S CB -0.286 63.036 63.200 0.203 0.000 0.762 44 S HN 0.190 nan 8.310 nan 0.000 0.526 45 F N 2.684 122.694 119.950 0.099 0.000 2.748 45 F HA 0.360 4.887 4.527 -0.000 0.000 0.299 45 F C 2.048 177.883 175.800 0.057 0.000 1.154 45 F CA -0.429 57.622 58.000 0.084 0.000 1.446 45 F CB -0.864 38.200 39.000 0.105 0.000 1.112 45 F HN 0.501 nan 8.300 nan 0.000 0.584 46 G N -0.014 108.925 108.800 0.231 0.000 2.603 46 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.245 46 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.245 46 G C -0.500 174.468 174.900 0.114 0.000 1.195 46 G CA -0.130 45.049 45.100 0.133 0.000 0.953 46 G HN 0.202 nan 8.290 nan 0.000 0.566 47 D N 1.731 122.182 120.400 0.085 0.000 2.338 47 D HA 0.490 5.130 4.640 -0.000 0.000 0.255 47 D C 1.008 177.350 176.300 0.070 0.000 1.237 47 D CA 0.053 54.091 54.000 0.064 0.000 0.883 47 D CB 0.139 40.964 40.800 0.043 0.000 1.087 47 D HN 0.442 nan 8.370 nan 0.000 0.485 48 L N 3.037 124.300 121.223 0.066 0.000 3.289 48 L HA 0.096 4.436 4.340 -0.000 0.000 0.291 48 L C 1.663 178.557 176.870 0.040 0.000 1.279 48 L CA -0.191 54.685 54.840 0.059 0.000 1.025 48 L CB 0.326 42.431 42.059 0.076 0.000 1.413 48 L HN 0.307 nan 8.230 nan 0.000 0.593 49 S N -1.683 114.038 115.700 0.034 0.000 2.470 49 S HA 0.035 4.505 4.470 -0.000 0.000 0.225 49 S C 0.956 175.567 174.600 0.019 0.000 1.006 49 S CA 0.576 58.792 58.200 0.027 0.000 0.934 49 S CB -0.180 63.035 63.200 0.025 0.000 0.778 49 S HN 0.468 nan 8.310 nan 0.000 0.517 50 T N -3.104 111.458 114.554 0.014 0.000 2.864 50 T HA 0.586 4.936 4.350 -0.000 0.000 0.299 50 T C -2.791 171.909 174.700 0.000 0.000 1.166 50 T CA -1.691 60.412 62.100 0.006 0.000 1.007 50 T CB 1.421 70.291 68.868 0.005 0.000 1.219 50 T HN -0.241 nan 8.240 nan 0.000 0.506 51 P HA -0.064 nan 4.420 nan 0.000 0.215 51 P C 0.942 178.236 177.300 -0.011 0.000 1.157 51 P CA 1.140 64.231 63.100 -0.016 0.000 0.874 51 P CB -0.024 31.661 31.700 -0.024 0.000 0.790 52 D N -0.862 119.534 120.400 -0.007 0.000 2.123 52 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 52 D C 2.009 178.308 176.300 -0.001 0.000 0.992 52 D CA 1.617 55.614 54.000 -0.005 0.000 0.833 52 D CB -0.831 39.967 40.800 -0.004 0.000 0.954 52 D HN 0.061 nan 8.370 nan 0.000 0.455 53 A N 0.401 123.223 122.820 0.004 0.000 1.902 53 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 53 A C 2.522 180.116 177.584 0.016 0.000 1.181 53 A CA 1.199 53.243 52.037 0.011 0.000 0.623 53 A CB -0.681 18.329 19.000 0.017 0.000 0.818 53 A HN 0.149 nan 8.150 nan 0.000 0.443 54 V N 0.059 119.981 119.914 0.013 0.000 2.307 54 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 54 V C 2.662 178.761 176.094 0.008 0.000 1.045 54 V CA 2.017 64.327 62.300 0.016 0.000 1.024 54 V CB -0.663 31.162 31.823 0.003 0.000 0.651 54 V HN 0.506 nan 8.190 nan 0.000 0.449 55 M N 0.528 120.126 119.600 -0.003 0.000 2.229 55 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 55 M C 2.132 178.426 176.300 -0.009 0.000 1.063 55 M CA 1.878 57.172 55.300 -0.009 0.000 1.114 55 M CB -1.675 30.918 32.600 -0.013 0.000 1.387 55 M HN 0.433 nan 8.290 nan 0.000 0.420 56 G N 0.010 108.806 108.800 -0.006 0.000 2.939 56 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.210 56 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.210 56 G C 0.668 175.564 174.900 -0.008 0.000 1.160 56 G CA -0.260 44.834 45.100 -0.009 0.000 0.770 56 G HN 0.406 nan 8.290 nan 0.000 0.543 57 N N 1.361 120.061 118.700 0.001 0.000 2.434 57 N HA 0.078 4.818 4.740 -0.000 0.000 0.268 57 N C -1.490 174.004 175.510 -0.027 0.000 1.256 57 N CA -1.268 51.783 53.050 0.002 0.000 0.914 57 N CB 1.880 40.388 38.487 0.036 0.000 1.088 57 N HN -0.082 nan 8.380 nan 0.000 0.478 58 P HA -0.095 nan 4.420 nan 0.000 0.218 58 P C 0.726 177.954 177.300 -0.120 0.000 1.148 58 P CA 1.451 64.512 63.100 -0.065 0.000 0.822 58 P CB 0.361 32.026 31.700 -0.058 0.000 0.784 59 K N -0.828 119.450 120.400 -0.203 0.000 2.167 59 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 59 K C 1.926 178.258 176.600 -0.448 0.000 1.052 59 K CA 0.809 56.812 56.287 -0.474 0.000 0.956 59 K CB -0.581 31.436 32.500 -0.804 0.000 0.735 59 K HN -0.007 nan 8.250 nan 0.000 0.451 60 V N 2.152 121.991 119.914 -0.126 0.000 2.295 60 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 60 V C 2.033 178.156 176.094 0.048 0.000 1.049 60 V CA 1.747 64.102 62.300 0.092 0.000 1.024 60 V CB -0.367 31.512 31.823 0.093 0.000 0.648 60 V HN 0.284 nan 8.190 nan 0.000 0.447 61 K N 0.355 120.751 120.400 -0.007 0.000 2.026 61 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 61 K C 2.335 178.933 176.600 -0.003 0.000 1.048 61 K CA 1.527 57.808 56.287 -0.010 0.000 0.929 61 K CB -0.469 32.014 32.500 -0.027 0.000 0.713 61 K HN 0.460 nan 8.250 nan 0.000 0.439 62 A N 0.970 123.776 122.820 -0.023 0.000 1.902 62 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 62 A C 1.961 179.576 177.584 0.052 0.000 1.181 62 A CA 1.792 53.825 52.037 -0.007 0.000 0.623 62 A CB -0.741 18.236 19.000 -0.038 0.000 0.818 62 A HN 0.346 nan 8.150 nan 0.000 0.443 63 H N -0.493 118.576 119.070 -0.002 0.000 2.389 63 H HA 0.020 4.576 4.556 -0.000 0.000 0.299 63 H C 2.196 177.609 175.328 0.141 0.000 1.081 63 H CA 1.579 57.705 56.048 0.131 0.000 1.345 63 H CB -0.452 29.514 29.762 0.341 0.000 1.393 63 H HN 0.370 nan 8.280 nan 0.000 0.520 64 G N 0.272 109.134 108.800 0.104 0.000 2.422 64 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 64 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 64 G C 1.692 176.607 174.900 0.026 0.000 1.146 64 G CA 0.835 45.967 45.100 0.053 0.000 0.769 64 G HN 0.425 nan 8.290 nan 0.000 0.547 65 K N 0.416 120.824 120.400 0.013 0.000 2.057 65 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 65 K C 2.421 179.041 176.600 0.034 0.000 1.050 65 K CA 1.336 57.633 56.287 0.017 0.000 0.935 65 K CB -0.195 32.307 32.500 0.002 0.000 0.715 65 K HN 0.232 nan 8.250 nan 0.000 0.439 66 K N 0.267 120.661 120.400 -0.011 0.000 2.063 66 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 66 K C 1.935 178.544 176.600 0.016 0.000 1.048 66 K CA 1.459 57.735 56.287 -0.020 0.000 0.928 66 K CB 0.001 32.441 32.500 -0.099 0.000 0.713 66 K HN -0.005 nan 8.250 nan 0.000 0.442 67 V N 1.742 121.644 119.914 -0.021 0.000 2.287 67 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 67 V C 2.251 178.544 176.094 0.332 0.000 1.053 67 V CA 1.645 64.028 62.300 0.138 0.000 1.027 67 V CB -0.372 31.543 31.823 0.153 0.000 0.646 67 V HN 0.358 nan 8.190 nan 0.000 0.447 68 L N 0.194 121.588 121.223 0.285 0.000 2.131 68 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 68 L C 2.634 179.755 176.870 0.418 0.000 1.092 68 L CA 1.615 56.697 54.840 0.402 0.000 0.759 68 L CB -1.246 40.978 42.059 0.274 0.000 0.903 68 L HN 0.508 nan 8.230 nan 0.000 0.435 69 G N -0.100 108.856 108.800 0.261 0.000 2.446 69 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.217 69 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.217 69 G C 1.764 176.786 174.900 0.203 0.000 1.168 69 G CA 0.918 46.144 45.100 0.210 0.000 0.771 69 G HN 0.483 nan 8.290 nan 0.000 0.551 70 A N 0.158 123.100 122.820 0.204 0.000 1.898 70 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 70 A C 2.187 179.916 177.584 0.243 0.000 1.181 70 A CA 1.285 53.426 52.037 0.174 0.000 0.620 70 A CB -0.540 18.590 19.000 0.217 0.000 0.819 70 A HN 0.291 nan 8.150 nan 0.000 0.442 71 F N 0.901 120.980 119.950 0.215 0.000 2.126 71 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 71 F C 2.860 178.648 175.800 -0.020 0.000 1.096 71 F CA 1.919 59.996 58.000 0.128 0.000 1.255 71 F CB -0.297 38.730 39.000 0.045 0.000 0.997 71 F HN 0.160 nan 8.300 nan 0.000 0.479 72 S N -0.272 115.581 115.700 0.255 0.000 2.383 72 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 72 S C 1.613 176.242 174.600 0.048 0.000 1.030 72 S CA 1.517 59.807 58.200 0.149 0.000 1.002 72 S CB -0.406 63.028 63.200 0.389 0.000 0.829 72 S HN 0.372 nan 8.310 nan 0.000 0.467 73 D N 1.168 121.588 120.400 0.032 0.000 2.117 73 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 73 D C 2.178 178.412 176.300 -0.111 0.000 0.987 73 D CA 1.227 55.187 54.000 -0.067 0.000 0.829 73 D CB -0.876 39.828 40.800 -0.160 0.000 0.961 73 D HN 0.461 nan 8.370 nan 0.000 0.460 74 G N 0.969 109.713 108.800 -0.094 0.000 2.446 74 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 74 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 74 G C 1.768 176.667 174.900 -0.002 0.000 1.168 74 G CA 0.351 45.464 45.100 0.021 0.000 0.771 74 G HN 0.267 nan 8.290 nan 0.000 0.551 75 L N 0.656 121.835 121.223 -0.073 0.000 2.191 75 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 75 L C 3.105 179.936 176.870 -0.065 0.000 1.103 75 L CA 0.782 55.538 54.840 -0.140 0.000 0.769 75 L CB -0.138 41.715 42.059 -0.343 0.000 0.908 75 L HN 0.320 nan 8.230 nan 0.000 0.438 76 A N -2.340 120.463 122.820 -0.029 0.000 2.218 76 A HA -0.075 4.245 4.320 -0.000 0.000 0.209 76 A C 1.042 178.634 177.584 0.014 0.000 1.168 76 A CA 0.481 52.512 52.037 -0.011 0.000 0.804 76 A CB -0.419 18.575 19.000 -0.011 0.000 0.834 76 A HN 0.527 nan 8.150 nan 0.000 0.482 77 H N -0.584 118.443 119.070 -0.072 0.000 2.712 77 H HA 0.270 4.826 4.556 -0.000 0.000 0.226 77 H C 0.255 175.549 175.328 -0.057 0.000 1.422 77 H CA -0.632 55.374 56.048 -0.069 0.000 1.270 77 H CB 0.274 29.979 29.762 -0.095 0.000 1.891 77 H HN 0.148 nan 8.280 nan 0.000 0.518 78 L N 0.644 121.922 121.223 0.091 0.000 2.265 78 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 78 L C 1.253 178.131 176.870 0.013 0.000 1.117 78 L CA 1.471 56.323 54.840 0.021 0.000 0.782 78 L CB -0.344 41.708 42.059 -0.013 0.000 0.914 78 L HN 0.584 nan 8.230 nan 0.000 0.441 79 D N -1.312 119.120 120.400 0.053 0.000 2.355 79 D HA -0.028 4.611 4.640 -0.000 0.000 0.218 79 D C 0.642 176.903 176.300 -0.065 0.000 1.004 79 D CA 0.434 54.447 54.000 0.022 0.000 0.880 79 D CB 0.116 40.955 40.800 0.066 0.000 0.911 79 D HN 0.169 nan 8.370 nan 0.000 0.528 80 N N 0.445 119.020 118.700 -0.207 0.000 2.687 80 N HA 0.131 4.870 4.740 -0.000 0.000 0.275 80 N C 0.770 176.086 175.510 -0.324 0.000 1.789 80 N CA -0.081 52.768 53.050 -0.336 0.000 0.806 80 N CB 0.135 38.321 38.487 -0.503 0.000 1.256 80 N HN -0.087 nan 8.380 nan 0.000 0.500 81 L N 0.326 121.463 121.223 -0.144 0.000 2.093 81 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 81 L C 2.004 178.894 176.870 0.033 0.000 1.085 81 L CA 1.017 55.857 54.840 -0.001 0.000 0.755 81 L CB -0.048 42.043 42.059 0.053 0.000 0.904 81 L HN 0.307 nan 8.230 nan 0.000 0.435 82 K N 0.062 120.414 120.400 -0.079 0.000 2.057 82 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 82 K C 2.146 178.716 176.600 -0.050 0.000 1.049 82 K CA 1.383 57.614 56.287 -0.094 0.000 0.931 82 K CB -0.472 31.860 32.500 -0.279 0.000 0.714 82 K HN 0.387 nan 8.250 nan 0.000 0.440 83 G N 0.469 109.198 108.800 -0.118 0.000 2.421 83 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 83 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 83 G C 1.487 176.299 174.900 -0.148 0.000 1.171 83 G CA 1.250 46.278 45.100 -0.120 0.000 0.775 83 G HN 0.211 nan 8.290 nan 0.000 0.543 84 T N 0.881 115.285 114.554 -0.251 0.000 2.720 84 T HA -0.089 4.260 4.350 -0.000 0.000 0.268 84 T C 1.610 176.021 174.700 -0.483 0.000 1.037 84 T CA 1.022 62.884 62.100 -0.397 0.000 1.144 84 T CB -0.278 68.258 68.868 -0.553 0.000 0.864 84 T HN 0.246 nan 8.240 nan 0.000 0.444 85 F N 0.507 120.389 119.950 -0.115 0.000 2.660 85 F HA 0.526 5.053 4.527 -0.000 0.000 0.302 85 F C 1.960 177.731 175.800 -0.050 0.000 1.103 85 F CA -0.650 57.285 58.000 -0.108 0.000 1.340 85 F CB -0.455 38.438 39.000 -0.179 0.000 1.048 85 F HN 0.078 nan 8.300 nan 0.000 0.551 86 A N 0.027 122.896 122.820 0.082 0.000 1.883 86 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 86 A C 2.328 179.959 177.584 0.078 0.000 1.186 86 A CA 2.524 54.614 52.037 0.089 0.000 0.624 86 A CB -1.117 17.915 19.000 0.054 0.000 0.822 86 A HN 0.302 nan 8.150 nan 0.000 0.444 87 T N 0.390 114.972 114.554 0.046 0.000 2.708 87 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 87 T C 1.796 176.545 174.700 0.081 0.000 1.037 87 T CA 1.537 63.664 62.100 0.044 0.000 1.146 87 T CB -0.375 68.504 68.868 0.019 0.000 0.865 87 T HN 0.349 nan 8.240 nan 0.000 0.435 88 L N 0.736 122.033 121.223 0.122 0.000 2.141 88 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 88 L C 2.839 179.866 176.870 0.263 0.000 1.094 88 L CA 0.778 55.746 54.840 0.214 0.000 0.763 88 L CB -0.459 41.746 42.059 0.244 0.000 0.908 88 L HN 0.274 nan 8.230 nan 0.000 0.437 89 S N -0.075 115.731 115.700 0.178 0.000 2.355 89 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 89 S C 1.843 176.507 174.600 0.106 0.000 1.031 89 S CA 1.403 59.723 58.200 0.199 0.000 0.993 89 S CB -0.079 63.249 63.200 0.214 0.000 0.859 89 S HN 0.428 nan 8.310 nan 0.000 0.453 90 E N 0.275 120.512 120.200 0.061 0.000 2.118 90 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 90 E C 2.067 178.645 176.600 -0.038 0.000 0.992 90 E CA 1.380 57.776 56.400 -0.007 0.000 0.804 90 E CB -0.290 29.416 29.700 0.010 0.000 0.741 90 E HN 0.426 nan 8.360 nan 0.000 0.458 91 L N 0.411 121.644 121.223 0.016 0.000 1.994 91 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 91 L C 2.016 178.828 176.870 -0.096 0.000 1.071 91 L CA 1.992 56.809 54.840 -0.038 0.000 0.745 91 L CB -0.356 41.693 42.059 -0.016 0.000 0.892 91 L HN 0.080 nan 8.230 nan 0.000 0.431 92 H N -2.076 116.983 119.070 -0.019 0.000 2.421 92 H HA -0.173 4.383 4.556 -0.000 0.000 0.298 92 H C 2.327 177.601 175.328 -0.089 0.000 1.087 92 H CA 1.704 57.783 56.048 0.051 0.000 1.330 92 H CB -0.524 29.427 29.762 0.315 0.000 1.388 92 H HN 0.556 nan 8.280 nan 0.000 0.526 93 C N 0.327 119.426 119.300 -0.336 0.000 2.587 93 C HA -0.089 4.371 4.460 -0.000 0.000 0.282 93 C C 2.265 177.031 174.990 -0.374 0.000 1.277 93 C CA 1.054 59.653 59.018 -0.700 0.000 1.702 93 C CB -0.450 26.529 27.740 -1.268 0.000 2.113 93 C HN 0.541 nan 8.230 nan 0.000 0.490 94 D N 0.364 120.594 120.400 -0.282 0.000 2.149 94 D HA -0.043 4.596 4.640 -0.000 0.000 0.201 94 D C 2.231 178.318 176.300 -0.355 0.000 0.972 94 D CA 1.100 54.982 54.000 -0.197 0.000 0.835 94 D CB -0.290 40.480 40.800 -0.051 0.000 0.966 94 D HN 0.511 nan 8.370 nan 0.000 0.476 95 K N -0.033 120.153 120.400 -0.357 0.000 2.244 95 K HA 0.216 4.536 4.320 -0.000 0.000 0.200 95 K C 2.164 178.479 176.600 -0.476 0.000 1.052 95 K CA 0.182 56.265 56.287 -0.339 0.000 0.980 95 K CB 0.146 32.546 32.500 -0.168 0.000 0.838 95 K HN 0.186 nan 8.250 nan 0.000 0.481 96 L N 0.215 121.187 121.223 -0.419 0.000 2.513 96 L HA 0.139 4.478 4.340 -0.000 0.000 0.222 96 L C -0.248 176.571 176.870 -0.086 0.000 1.096 96 L CA 0.013 54.709 54.840 -0.240 0.000 0.857 96 L CB -0.390 41.526 42.059 -0.239 0.000 1.026 96 L HN 0.296 nan 8.230 nan 0.000 0.469 97 H N -0.731 118.369 119.070 0.049 0.000 2.770 97 H HA -0.106 4.450 4.556 -0.000 0.000 0.309 97 H C -0.310 175.137 175.328 0.197 0.000 1.206 97 H CA 0.148 56.263 56.048 0.111 0.000 1.147 97 H CB -2.111 27.714 29.762 0.106 0.000 1.422 97 H HN 0.070 nan 8.280 nan 0.000 0.420 98 V N 1.575 121.582 119.914 0.155 0.000 2.364 98 V HA 0.037 4.157 4.120 -0.000 0.000 0.272 98 V C 0.971 177.041 176.094 -0.041 0.000 1.036 98 V CA -0.577 61.636 62.300 -0.145 0.000 0.880 98 V CB 1.763 33.422 31.823 -0.274 0.000 0.991 98 V HN 0.283 nan 8.190 nan 0.000 0.460 99 D N 7.879 128.248 120.400 -0.052 0.000 2.472 99 D HA 0.064 4.704 4.640 -0.000 0.000 0.248 99 D C -1.510 174.439 176.300 -0.585 0.000 1.174 99 D CA -1.592 52.305 54.000 -0.172 0.000 0.883 99 D CB 1.757 42.545 40.800 -0.020 0.000 1.149 99 D HN 0.240 nan 8.370 nan 0.000 0.488 100 P HA -0.120 nan 4.420 nan 0.000 0.225 100 P C 0.951 177.757 177.300 -0.823 0.000 1.148 100 P CA 0.640 62.911 63.100 -1.381 0.000 0.779 100 P CB 0.287 31.411 31.700 -0.960 0.000 0.780 101 E N 0.659 120.591 120.200 -0.446 0.000 2.171 101 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 101 E C 1.435 177.906 176.600 -0.215 0.000 0.997 101 E CA 1.560 57.815 56.400 -0.241 0.000 0.810 101 E CB -1.086 28.538 29.700 -0.127 0.000 0.738 101 E HN 0.296 nan 8.360 nan 0.000 0.467 102 N N -0.979 117.544 118.700 -0.295 0.000 2.289 102 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 102 N C 1.026 176.512 175.510 -0.040 0.000 1.016 102 N CA 1.062 54.012 53.050 -0.166 0.000 0.872 102 N CB -0.172 38.224 38.487 -0.151 0.000 0.973 102 N HN 0.158 nan 8.380 nan 0.000 0.433 103 F N 0.957 120.853 119.950 -0.091 0.000 2.234 103 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 103 F C 2.139 177.910 175.800 -0.047 0.000 1.087 103 F CA 0.692 58.640 58.000 -0.087 0.000 1.340 103 F CB -0.601 38.304 39.000 -0.159 0.000 1.031 103 F HN -0.081 nan 8.300 nan 0.000 0.500 104 R N 0.145 120.703 120.500 0.098 0.000 2.092 104 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 104 R C 2.266 178.578 176.300 0.021 0.000 1.119 104 R CA 0.833 56.964 56.100 0.051 0.000 0.970 104 R CB -0.667 29.637 30.300 0.006 0.000 0.864 104 R HN 0.260 nan 8.270 nan 0.000 0.440 105 L N -0.018 121.172 121.223 -0.055 0.000 2.017 105 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 105 L C 2.206 179.069 176.870 -0.011 0.000 1.073 105 L CA 0.886 55.621 54.840 -0.174 0.000 0.745 105 L CB -0.493 41.294 42.059 -0.453 0.000 0.894 105 L HN 0.200 nan 8.230 nan 0.000 0.432 106 L N 0.283 121.549 121.223 0.070 0.000 2.046 106 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 106 L C 2.361 179.312 176.870 0.136 0.000 1.077 106 L CA 2.039 56.959 54.840 0.134 0.000 0.747 106 L CB -1.084 41.095 42.059 0.201 0.000 0.896 106 L HN 0.140 nan 8.230 nan 0.000 0.432 107 G N -0.629 108.269 108.800 0.163 0.000 2.446 107 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 107 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 107 G C 1.433 176.406 174.900 0.121 0.000 1.168 107 G CA 0.950 46.151 45.100 0.169 0.000 0.771 107 G HN 0.461 nan 8.290 nan 0.000 0.551 108 N N 0.040 118.806 118.700 0.110 0.000 2.354 108 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 108 N C 2.293 177.868 175.510 0.108 0.000 1.021 108 N CA 0.592 53.710 53.050 0.114 0.000 0.887 108 N CB -0.139 38.416 38.487 0.112 0.000 0.974 108 N HN 0.196 nan 8.380 nan 0.000 0.437 109 V N 1.361 121.344 119.914 0.116 0.000 2.343 109 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 109 V C 2.342 178.453 176.094 0.028 0.000 1.051 109 V CA 0.963 63.320 62.300 0.095 0.000 1.036 109 V CB -0.493 31.407 31.823 0.128 0.000 0.654 109 V HN 0.195 nan 8.190 nan 0.000 0.451 110 L N 0.084 121.312 121.223 0.009 0.000 2.042 110 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 110 L C 2.357 179.190 176.870 -0.062 0.000 1.076 110 L CA 1.921 56.727 54.840 -0.056 0.000 0.749 110 L CB -0.570 41.401 42.059 -0.146 0.000 0.893 110 L HN 0.129 nan 8.230 nan 0.000 0.432 111 V N -1.152 118.766 119.914 0.006 0.000 2.343 111 V HA -0.359 3.761 4.120 -0.000 0.000 0.247 111 V C 2.649 178.680 176.094 -0.106 0.000 1.051 111 V CA 1.889 64.196 62.300 0.012 0.000 1.036 111 V CB -0.828 31.109 31.823 0.191 0.000 0.654 111 V HN 0.660 nan 8.190 nan 0.000 0.451 112 C N -0.713 118.571 119.300 -0.027 0.000 2.413 112 C HA -0.116 4.344 4.460 -0.000 0.000 0.276 112 C C 2.746 177.688 174.990 -0.079 0.000 1.248 112 C CA 0.924 59.919 59.018 -0.039 0.000 1.742 112 C CB -0.856 26.879 27.740 -0.008 0.000 2.017 112 C HN 0.449 nan 8.230 nan 0.000 0.481 113 V N 0.733 120.598 119.914 -0.082 0.000 2.427 113 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 113 V C 2.286 178.300 176.094 -0.133 0.000 1.051 113 V CA 1.631 63.896 62.300 -0.059 0.000 1.048 113 V CB -0.528 31.256 31.823 -0.064 0.000 0.666 113 V HN 0.554 nan 8.190 nan 0.000 0.456 114 L N 0.128 121.184 121.223 -0.279 0.000 2.046 114 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 114 L C 2.732 179.290 176.870 -0.519 0.000 1.077 114 L CA 1.563 56.170 54.840 -0.388 0.000 0.747 114 L CB -0.797 40.853 42.059 -0.680 0.000 0.896 114 L HN 0.351 nan 8.230 nan 0.000 0.432 115 A N -0.686 121.690 122.820 -0.740 0.000 1.933 115 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 115 A C 2.164 179.739 177.584 -0.014 0.000 1.175 115 A CA 1.923 53.763 52.037 -0.329 0.000 0.628 115 A CB -0.758 18.201 19.000 -0.068 0.000 0.814 115 A HN 0.486 nan 8.150 nan 0.000 0.444 116 H N -1.152 117.840 119.070 -0.131 0.000 2.357 116 H HA -0.144 4.412 4.556 -0.000 0.000 0.301 116 H C 1.926 177.194 175.328 -0.100 0.000 1.082 116 H CA 2.154 58.151 56.048 -0.084 0.000 1.342 116 H CB -0.469 29.244 29.762 -0.080 0.000 1.389 116 H HN 0.719 nan 8.280 nan 0.000 0.511 117 H N -0.947 117.955 119.070 -0.280 0.000 2.307 117 H HA -0.049 4.507 4.556 -0.000 0.000 0.303 117 H C 1.501 176.589 175.328 -0.399 0.000 1.073 117 H CA 2.048 57.813 56.048 -0.472 0.000 1.338 117 H CB -0.498 28.869 29.762 -0.657 0.000 1.389 117 H HN 0.297 nan 8.280 nan 0.000 0.503 118 F N 0.344 120.166 119.950 -0.212 0.000 2.615 118 F HA 0.175 4.702 4.527 -0.000 0.000 0.297 118 F C 2.107 177.858 175.800 -0.083 0.000 1.124 118 F CA 0.816 58.719 58.000 -0.162 0.000 1.451 118 F CB -0.383 38.641 39.000 0.040 0.000 1.103 118 F HN 0.524 nan 8.300 nan 0.000 0.569 119 G N 0.684 109.544 108.800 0.099 0.000 2.611 119 G HA2 -0.472 3.488 3.960 -0.000 0.000 0.301 119 G HA3 -0.472 3.488 3.960 -0.000 0.000 0.301 119 G C 1.319 176.313 174.900 0.157 0.000 1.233 119 G CA 0.617 45.774 45.100 0.095 0.000 0.993 119 G HN 0.286 nan 8.290 nan 0.000 0.553 120 K N 0.882 121.344 120.400 0.103 0.000 2.211 120 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 120 K C 2.394 179.057 176.600 0.104 0.000 1.047 120 K CA 2.041 58.384 56.287 0.092 0.000 0.935 120 K CB -0.210 32.323 32.500 0.055 0.000 0.728 120 K HN 0.611 nan 8.250 nan 0.000 0.452 121 E N -0.398 119.884 120.200 0.136 0.000 2.268 121 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 121 E C -0.059 176.615 176.600 0.124 0.000 0.995 121 E CA 0.333 56.804 56.400 0.118 0.000 0.836 121 E CB 0.019 29.816 29.700 0.161 0.000 0.763 121 E HN 0.159 nan 8.360 nan 0.000 0.491 122 F N 2.834 122.806 119.950 0.037 0.000 2.661 122 F HA 0.096 4.623 4.527 -0.000 0.000 0.356 122 F C 0.140 175.953 175.800 0.022 0.000 1.244 122 F CA -0.298 57.708 58.000 0.010 0.000 1.290 122 F CB -0.517 38.528 39.000 0.074 0.000 1.677 122 F HN -0.163 nan 8.300 nan 0.000 0.649 123 T N 1.865 116.324 114.554 -0.158 0.000 2.802 123 T HA 0.174 4.524 4.350 -0.000 0.000 0.305 123 T C -1.577 172.991 174.700 -0.220 0.000 1.053 123 T CA -1.347 60.677 62.100 -0.127 0.000 1.058 123 T CB 1.011 69.827 68.868 -0.088 0.000 0.988 123 T HN 0.179 nan 8.240 nan 0.000 0.539 124 P HA -0.017 nan 4.420 nan 0.000 0.215 124 P C -1.468 175.753 177.300 -0.131 0.000 1.157 124 P CA 1.220 64.254 63.100 -0.111 0.000 0.874 124 P CB -1.141 30.530 31.700 -0.047 0.000 0.790 125 P HA -0.095 nan 4.420 nan 0.000 0.217 125 P C 1.601 178.826 177.300 -0.126 0.000 1.150 125 P CA 1.000 64.043 63.100 -0.095 0.000 0.832 125 P CB -0.417 31.241 31.700 -0.069 0.000 0.787 126 V N -0.022 119.776 119.914 -0.193 0.000 2.358 126 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 126 V C 2.725 178.641 176.094 -0.297 0.000 1.047 126 V CA 1.867 64.044 62.300 -0.205 0.000 1.035 126 V CB -1.202 30.465 31.823 -0.260 0.000 0.658 126 V HN 0.188 nan 8.190 nan 0.000 0.452 127 Q N 0.109 119.528 119.800 -0.634 0.000 2.061 127 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 127 Q C 2.255 178.219 176.000 -0.060 0.000 0.984 127 Q CA 2.224 57.739 55.803 -0.480 0.000 0.846 127 Q CB -0.306 28.212 28.738 -0.366 0.000 0.902 127 Q HN 0.618 nan 8.270 nan 0.000 0.421 128 A N 0.758 123.535 122.820 -0.071 0.000 1.908 128 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 128 A C 2.282 179.865 177.584 -0.002 0.000 1.181 128 A CA 1.824 53.852 52.037 -0.015 0.000 0.627 128 A CB -0.980 18.002 19.000 -0.030 0.000 0.818 128 A HN 0.590 nan 8.150 nan 0.000 0.445 129 A N -1.598 121.207 122.820 -0.025 0.000 1.902 129 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 129 A C 2.076 179.606 177.584 -0.090 0.000 1.181 129 A CA 1.513 53.508 52.037 -0.069 0.000 0.623 129 A CB -0.807 18.130 19.000 -0.106 0.000 0.818 129 A HN 0.576 nan 8.150 nan 0.000 0.443 130 Y N 0.336 120.653 120.300 0.028 0.000 2.333 130 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 130 Y C 2.804 178.767 175.900 0.105 0.000 1.144 130 Y CA 1.650 59.815 58.100 0.108 0.000 1.228 130 Y CB 0.008 38.621 38.460 0.255 0.000 0.985 130 Y HN 0.341 nan 8.280 nan 0.000 0.542 131 Q N 0.392 120.311 119.800 0.197 0.000 2.119 131 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 131 Q C 1.984 178.033 176.000 0.081 0.000 0.972 131 Q CA 1.229 57.117 55.803 0.141 0.000 0.847 131 Q CB -0.252 28.551 28.738 0.108 0.000 0.903 131 Q HN 0.521 nan 8.270 nan 0.000 0.433 132 K N 0.155 120.576 120.400 0.036 0.000 2.057 132 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 132 K C 2.243 178.841 176.600 -0.004 0.000 1.049 132 K CA 1.289 57.580 56.287 0.006 0.000 0.931 132 K CB -0.154 32.332 32.500 -0.023 0.000 0.714 132 K HN -0.018 nan 8.250 nan 0.000 0.440 133 V N 1.558 121.455 119.914 -0.028 0.000 2.255 133 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 133 V C 2.438 178.567 176.094 0.059 0.000 1.051 133 V CA 2.082 64.364 62.300 -0.030 0.000 1.018 133 V CB -0.619 31.129 31.823 -0.125 0.000 0.641 133 V HN 0.269 nan 8.190 nan 0.000 0.445 134 V N -0.925 119.075 119.914 0.143 0.000 2.515 134 V HA -0.060 4.060 4.120 -0.000 0.000 0.250 134 V C 2.437 178.582 176.094 0.084 0.000 1.058 134 V CA 1.725 64.144 62.300 0.197 0.000 1.064 134 V CB -1.235 30.734 31.823 0.244 0.000 0.675 134 V HN 0.381 nan 8.190 nan 0.000 0.461 135 A N 1.494 124.348 122.820 0.057 0.000 1.898 135 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 135 A C 2.396 179.967 177.584 -0.022 0.000 1.181 135 A CA 1.908 53.959 52.037 0.023 0.000 0.620 135 A CB -1.489 17.528 19.000 0.028 0.000 0.819 135 A HN 0.688 nan 8.150 nan 0.000 0.442 136 G N -0.609 108.171 108.800 -0.033 0.000 2.418 136 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 136 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 136 G C 1.496 176.303 174.900 -0.155 0.000 1.158 136 G CA 1.227 46.286 45.100 -0.068 0.000 0.771 136 G HN 0.311 nan 8.290 nan 0.000 0.545 137 V N 1.484 121.257 119.914 -0.234 0.000 2.358 137 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 137 V C 3.314 179.067 176.094 -0.567 0.000 1.047 137 V CA 1.976 63.927 62.300 -0.581 0.000 1.035 137 V CB -0.802 30.551 31.823 -0.783 0.000 0.658 137 V HN 0.470 nan 8.190 nan 0.000 0.452 138 A N 0.286 122.936 122.820 -0.283 0.000 1.877 138 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 138 A C 2.227 179.776 177.584 -0.059 0.000 1.186 138 A CA 2.089 54.048 52.037 -0.130 0.000 0.620 138 A CB -0.842 18.187 19.000 0.049 0.000 0.822 138 A HN 0.611 nan 8.150 nan 0.000 0.443 139 N N 0.370 119.033 118.700 -0.062 0.000 2.120 139 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 139 N C 1.913 177.414 175.510 -0.015 0.000 1.024 139 N CA 1.527 54.567 53.050 -0.016 0.000 0.852 139 N CB -0.215 38.259 38.487 -0.021 0.000 1.003 139 N HN 0.372 nan 8.380 nan 0.000 0.424 140 A N 1.397 124.152 122.820 -0.108 0.000 1.898 140 A HA -0.019 4.300 4.320 -0.000 0.000 0.216 140 A C 2.377 179.939 177.584 -0.037 0.000 1.181 140 A CA 0.672 52.668 52.037 -0.068 0.000 0.620 140 A CB -0.646 18.319 19.000 -0.059 0.000 0.819 140 A HN 0.328 nan 8.150 nan 0.000 0.442 141 L N -0.875 120.187 121.223 -0.268 0.000 2.275 141 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 141 L C 2.752 179.714 176.870 0.152 0.000 1.119 141 L CA 0.794 55.457 54.840 -0.295 0.000 0.790 141 L CB -0.233 41.192 42.059 -1.056 0.000 0.919 141 L HN 0.439 nan 8.230 nan 0.000 0.443 142 A N -1.968 120.972 122.820 0.200 0.000 2.169 142 A HA -0.152 4.168 4.320 -0.000 0.000 0.212 142 A C 2.111 179.869 177.584 0.291 0.000 1.153 142 A CA 0.429 52.574 52.037 0.180 0.000 0.756 142 A CB -0.675 18.339 19.000 0.023 0.000 0.813 142 A HN 0.435 nan 8.150 nan 0.000 0.471 143 H N 0.042 119.220 119.070 0.180 0.000 2.428 143 H HA 0.027 4.583 4.556 -0.000 0.000 0.296 143 H C 0.573 176.012 175.328 0.184 0.000 1.062 143 H CA 1.137 57.269 56.048 0.139 0.000 1.350 143 H CB 0.305 30.114 29.762 0.079 0.000 1.403 143 H HN 0.183 nan 8.280 nan 0.000 0.533 144 K N 0.652 121.187 120.400 0.224 0.000 2.410 144 K HA 0.031 4.351 4.320 -0.000 0.000 0.200 144 K C -0.455 176.265 176.600 0.199 0.000 1.023 144 K CA -0.255 56.111 56.287 0.131 0.000 1.149 144 K CB -0.457 32.115 32.500 0.119 0.000 0.859 144 K HN 0.199 nan 8.250 nan 0.000 0.514 145 Y N 1.720 122.082 120.300 0.103 0.000 2.457 145 Y HA 0.024 4.573 4.550 -0.000 0.000 0.341 145 Y C 1.219 177.194 175.900 0.126 0.000 1.240 145 Y CA 0.415 58.574 58.100 0.099 0.000 1.437 145 Y CB 0.414 38.900 38.460 0.042 0.000 1.328 145 Y HN 0.343 nan 8.280 nan 0.000 0.588 146 H N 0.000 119.129 119.070 0.099 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.078 56.048 0.049 0.000 1.023 146 H CB 0.000 29.764 29.762 0.004 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496