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 1m9p_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPKEKSA 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 0.000 176.216 176.094 0.203 0.000 1.182 1 V CA 0.000 62.355 62.300 0.091 0.000 1.235 1 V CB 0.000 31.852 31.823 0.049 0.000 1.184 2 H N 5.829 124.894 119.070 -0.008 0.000 2.705 2 H HA 0.629 5.184 4.556 -0.001 0.000 0.291 2 H C -0.678 174.636 175.328 -0.024 0.000 1.085 2 H CA -0.519 55.519 56.048 -0.017 0.000 1.357 2 H CB 1.105 30.859 29.762 -0.013 0.000 1.419 2 H HN 0.352 nan 8.280 nan 0.000 0.462 3 L N 2.408 123.671 121.223 0.068 0.000 2.329 3 L HA 0.233 4.573 4.340 -0.001 0.000 0.279 3 L C 0.781 177.647 176.870 -0.007 0.000 1.014 3 L CA -0.802 54.044 54.840 0.010 0.000 0.814 3 L CB 2.022 44.059 42.059 -0.037 0.000 1.257 3 L HN 0.502 nan 8.230 nan 0.000 0.424 4 T N 3.508 118.056 114.554 -0.010 0.000 2.867 4 T HA 0.097 4.447 4.350 -0.001 0.000 0.297 4 T C -1.069 173.610 174.700 -0.034 0.000 0.989 4 T CA -1.138 60.952 62.100 -0.018 0.000 1.159 4 T CB 0.667 69.528 68.868 -0.012 0.000 0.928 4 T HN 0.495 nan 8.240 nan 0.000 0.538 5 P HA -0.216 nan 4.420 nan 0.000 0.219 5 P C 0.682 177.957 177.300 -0.042 0.000 1.147 5 P CA 1.423 64.497 63.100 -0.043 0.000 0.821 5 P CB 0.153 31.831 31.700 -0.037 0.000 0.771 6 K N 0.224 120.601 120.400 -0.038 0.000 2.155 6 K HA -0.056 4.264 4.320 -0.001 0.000 0.203 6 K C 2.165 178.735 176.600 -0.051 0.000 1.052 6 K CA 1.101 57.365 56.287 -0.038 0.000 0.948 6 K CB -0.539 31.942 32.500 -0.031 0.000 0.728 6 K HN 0.263 nan 8.250 nan 0.000 0.448 7 E N 0.898 121.061 120.200 -0.061 0.000 2.051 7 E HA -0.119 4.230 4.350 -0.001 0.000 0.189 7 E C 1.873 178.406 176.600 -0.112 0.000 0.979 7 E CA 0.732 57.080 56.400 -0.087 0.000 0.803 7 E CB -0.007 29.643 29.700 -0.084 0.000 0.761 7 E HN 0.058 nan 8.360 nan 0.000 0.451 8 K N 1.188 121.531 120.400 -0.096 0.000 2.113 8 K HA -0.114 4.206 4.320 -0.001 0.000 0.208 8 K C 2.065 178.608 176.600 -0.094 0.000 1.047 8 K CA 1.547 57.771 56.287 -0.104 0.000 0.928 8 K CB -0.266 32.186 32.500 -0.081 0.000 0.716 8 K HN -0.087 nan 8.250 nan 0.000 0.446 9 S N -0.201 115.456 115.700 -0.070 0.000 2.383 9 S HA -0.055 4.414 4.470 -0.001 0.000 0.227 9 S C 1.940 176.509 174.600 -0.050 0.000 1.026 9 S CA 1.039 59.209 58.200 -0.051 0.000 0.981 9 S CB -0.293 62.883 63.200 -0.039 0.000 0.818 9 S HN 0.522 nan 8.310 nan 0.000 0.472 10 A N 1.179 123.958 122.820 -0.067 0.000 2.016 10 A HA 0.056 4.376 4.320 -0.001 0.000 0.217 10 A C 2.204 179.741 177.584 -0.078 0.000 1.162 10 A CA 1.161 53.161 52.037 -0.062 0.000 0.662 10 A CB -0.607 18.355 19.000 -0.065 0.000 0.812 10 A HN 0.513 nan 8.150 nan 0.000 0.450 11 V N -2.202 117.604 119.914 -0.179 0.000 3.461 11 V HA -0.029 4.091 4.120 -0.001 0.000 0.267 11 V C 1.747 177.782 176.094 -0.098 0.000 1.186 11 V CA 1.936 64.029 62.300 -0.346 0.000 1.154 11 V CB -1.267 30.105 31.823 -0.752 0.000 0.802 11 V HN 0.557 nan 8.190 nan 0.000 0.474 12 T N -2.065 112.474 114.554 -0.025 0.000 3.039 12 T HA 0.374 4.724 4.350 -0.001 0.000 0.250 12 T C 1.972 176.744 174.700 0.119 0.000 1.052 12 T CA 0.885 63.022 62.100 0.061 0.000 1.125 12 T CB 0.046 68.918 68.868 0.007 0.000 0.908 12 T HN 0.607 nan 8.240 nan 0.000 0.473 13 A N 1.510 124.366 122.820 0.060 0.000 1.968 13 A HA 0.266 4.586 4.320 -0.001 0.000 0.217 13 A C 2.296 179.896 177.584 0.028 0.000 1.169 13 A CA 0.660 52.724 52.037 0.044 0.000 0.638 13 A CB -0.631 18.375 19.000 0.010 0.000 0.812 13 A HN 0.399 nan 8.150 nan 0.000 0.446 14 L N -1.878 119.361 121.223 0.028 0.000 2.095 14 L HA -0.081 4.258 4.340 -0.001 0.000 0.204 14 L C 2.341 179.242 176.870 0.052 0.000 1.080 14 L CA 1.160 55.915 54.840 -0.141 0.000 0.759 14 L CB -0.926 41.152 42.059 0.031 0.000 0.914 14 L HN 0.753 nan 8.230 nan 0.000 0.439 15 W N 0.848 122.212 121.300 0.106 0.000 2.519 15 W HA -0.077 4.582 4.660 -0.001 0.000 0.266 15 W C 1.866 178.466 176.519 0.136 0.000 1.253 15 W CA 1.088 58.537 57.345 0.173 0.000 1.274 15 W CB 0.066 29.644 29.460 0.197 0.000 1.114 15 W HN 0.171 nan 8.180 nan 0.000 0.596 16 G N 0.767 109.719 108.800 0.252 0.000 2.394 16 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.215 16 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.215 16 G C 1.435 176.411 174.900 0.126 0.000 1.165 16 G CA 0.532 45.732 45.100 0.167 0.000 0.784 16 G HN 0.210 nan 8.290 nan 0.000 0.535 17 K N 0.140 120.634 120.400 0.156 0.000 2.525 17 K HA 0.183 4.503 4.320 -0.001 0.000 0.192 17 K C 0.241 177.018 176.600 0.296 0.000 1.029 17 K CA -0.330 56.105 56.287 0.247 0.000 1.029 17 K CB 0.460 33.194 32.500 0.390 0.000 0.814 17 K HN 0.122 nan 8.250 nan 0.000 0.503 18 V N 3.112 123.132 119.914 0.175 0.000 2.529 18 V HA -0.069 4.050 4.120 -0.001 0.000 0.292 18 V C 0.543 176.578 176.094 -0.097 0.000 1.028 18 V CA -0.267 62.015 62.300 -0.031 0.000 1.074 18 V CB 0.638 32.183 31.823 -0.463 0.000 0.958 18 V HN 0.342 nan 8.190 nan 0.000 0.481 19 N N 4.766 123.408 118.700 -0.097 0.000 2.466 19 N HA 0.037 4.776 4.740 -0.001 0.000 0.263 19 N C 0.526 175.970 175.510 -0.110 0.000 1.178 19 N CA -0.401 52.608 53.050 -0.069 0.000 0.983 19 N CB 1.064 39.533 38.487 -0.029 0.000 1.331 19 N HN 0.519 nan 8.380 nan 0.000 0.500 20 V N 2.926 122.786 119.914 -0.089 0.000 3.488 20 V HA -0.077 4.043 4.120 -0.001 0.000 0.286 20 V C 0.187 176.265 176.094 -0.028 0.000 1.206 20 V CA 1.172 63.431 62.300 -0.069 0.000 1.238 20 V CB -0.757 31.055 31.823 -0.018 0.000 1.004 20 V HN 0.629 nan 8.190 nan 0.000 0.445 21 D N -1.887 118.491 120.400 -0.036 0.000 2.453 21 D HA 0.078 4.718 4.640 -0.001 0.000 0.256 21 D C 1.845 178.132 176.300 -0.021 0.000 1.152 21 D CA -0.068 53.922 54.000 -0.017 0.000 0.818 21 D CB 0.646 41.440 40.800 -0.010 0.000 1.259 21 D HN 0.205 nan 8.370 nan 0.000 0.531 22 E N 0.017 120.196 120.200 -0.036 0.000 2.406 22 E HA 0.013 4.362 4.350 -0.001 0.000 0.204 22 E C 2.252 178.812 176.600 -0.067 0.000 0.820 22 E CA 0.500 56.886 56.400 -0.023 0.000 1.136 22 E CB 0.658 30.372 29.700 0.024 0.000 1.129 22 E HN 0.145 nan 8.360 nan 0.000 0.530 23 V N -0.100 119.709 119.914 -0.175 0.000 2.380 23 V HA -0.133 3.986 4.120 -0.001 0.000 0.251 23 V C 2.130 178.093 176.094 -0.219 0.000 1.063 23 V CA 2.374 64.463 62.300 -0.352 0.000 1.055 23 V CB -1.532 29.949 31.823 -0.571 0.000 0.657 23 V HN 0.194 nan 8.190 nan 0.000 0.455 24 G N 0.441 109.164 108.800 -0.129 0.000 2.408 24 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.217 24 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.217 24 G C 1.527 176.405 174.900 -0.036 0.000 1.150 24 G CA 0.753 45.826 45.100 -0.045 0.000 0.776 24 G HN 0.819 nan 8.290 nan 0.000 0.542 25 G N 0.085 108.862 108.800 -0.037 0.000 2.511 25 G HA2 0.025 3.984 3.960 -0.001 0.000 0.217 25 G HA3 0.025 3.984 3.960 -0.001 0.000 0.217 25 G C 1.552 176.423 174.900 -0.048 0.000 1.133 25 G CA 0.701 45.783 45.100 -0.030 0.000 0.792 25 G HN 0.511 nan 8.290 nan 0.000 0.539 26 E N 0.316 120.478 120.200 -0.063 0.000 2.122 26 E HA 0.127 4.476 4.350 -0.001 0.000 0.190 26 E C 2.865 179.411 176.600 -0.090 0.000 0.977 26 E CA 0.453 56.814 56.400 -0.064 0.000 0.820 26 E CB 0.022 29.702 29.700 -0.034 0.000 0.770 26 E HN 0.370 nan 8.360 nan 0.000 0.462 27 A N 1.585 124.342 122.820 -0.105 0.000 1.835 27 A HA -0.174 4.146 4.320 -0.001 0.000 0.215 27 A C 2.185 179.726 177.584 -0.072 0.000 1.199 27 A CA 1.097 53.075 52.037 -0.098 0.000 0.615 27 A CB -0.773 18.162 19.000 -0.108 0.000 0.838 27 A HN 0.219 nan 8.150 nan 0.000 0.444 28 L N -0.013 121.165 121.223 -0.074 0.000 2.083 28 L HA -0.038 4.302 4.340 -0.001 0.000 0.209 28 L C 2.421 179.214 176.870 -0.129 0.000 1.083 28 L CA 2.120 56.891 54.840 -0.114 0.000 0.752 28 L CB -0.720 41.236 42.059 -0.172 0.000 0.899 28 L HN 0.365 nan 8.230 nan 0.000 0.433 29 G N -0.988 107.751 108.800 -0.101 0.000 2.421 29 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.216 29 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.216 29 G C 1.745 176.590 174.900 -0.092 0.000 1.171 29 G CA 0.683 45.731 45.100 -0.088 0.000 0.775 29 G HN 0.355 nan 8.290 nan 0.000 0.543 30 R N -0.630 119.813 120.500 -0.096 0.000 2.148 30 R HA 0.083 4.422 4.340 -0.001 0.000 0.227 30 R C 2.431 178.659 176.300 -0.120 0.000 1.103 30 R CA 0.691 56.721 56.100 -0.118 0.000 0.983 30 R CB -0.352 29.873 30.300 -0.124 0.000 0.874 30 R HN 0.374 nan 8.270 nan 0.000 0.451 31 L N 1.092 122.277 121.223 -0.064 0.000 1.994 31 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 31 L C 1.812 178.653 176.870 -0.049 0.000 1.071 31 L CA 1.757 56.606 54.840 0.016 0.000 0.745 31 L CB -0.336 41.736 42.059 0.022 0.000 0.892 31 L HN 0.112 nan 8.230 nan 0.000 0.431 32 L N -1.473 119.703 121.223 -0.078 0.000 2.353 32 L HA -0.133 4.207 4.340 -0.001 0.000 0.220 32 L C 2.213 179.024 176.870 -0.100 0.000 1.133 32 L CA 0.612 55.410 54.840 -0.071 0.000 0.798 32 L CB -0.764 41.263 42.059 -0.054 0.000 0.922 32 L HN 0.217 nan 8.230 nan 0.000 0.445 33 V N -1.092 118.743 119.914 -0.133 0.000 2.492 33 V HA -0.091 4.029 4.120 -0.001 0.000 0.241 33 V C 2.318 178.274 176.094 -0.229 0.000 1.041 33 V CA 0.787 63.000 62.300 -0.145 0.000 1.057 33 V CB 0.368 32.114 31.823 -0.128 0.000 0.711 33 V HN 0.134 nan 8.190 nan 0.000 0.468 34 V N -1.253 118.443 119.914 -0.363 0.000 2.548 34 V HA -0.081 4.039 4.120 -0.001 0.000 0.249 34 V C 0.632 176.215 176.094 -0.851 0.000 1.055 34 V CA 1.247 63.167 62.300 -0.633 0.000 1.065 34 V CB -0.629 30.672 31.823 -0.871 0.000 0.681 34 V HN 0.614 nan 8.190 nan 0.000 0.462 35 Y N -1.084 118.960 120.300 -0.427 0.000 2.748 35 Y HA 0.412 4.962 4.550 -0.001 0.000 0.359 35 Y C -1.911 173.454 175.900 -0.892 0.000 1.030 35 Y CA -3.043 54.468 58.100 -0.981 0.000 1.169 35 Y CB 0.514 38.275 38.460 -1.165 0.000 1.127 35 Y HN 0.121 nan 8.280 nan 0.000 0.644 36 P HA -0.219 nan 4.420 nan 0.000 0.218 36 P C 1.150 178.498 177.300 0.081 0.000 1.146 36 P CA 1.936 65.006 63.100 -0.050 0.000 0.820 36 P CB -0.067 31.690 31.700 0.096 0.000 0.778 37 W N -0.496 120.898 121.300 0.157 0.000 2.848 37 W HA 0.001 4.661 4.660 -0.000 0.000 0.241 37 W C 1.179 177.849 176.519 0.252 0.000 1.289 37 W CA 1.169 58.608 57.345 0.157 0.000 1.396 37 W CB -2.163 27.378 29.460 0.134 0.000 1.138 37 W HN -0.066 nan 8.180 nan 0.000 0.677 38 T N -2.582 112.019 114.554 0.078 0.000 3.067 38 T HA -0.028 4.322 4.350 -0.001 0.000 0.261 38 T C 1.542 176.502 174.700 0.433 0.000 1.110 38 T CA 0.935 63.195 62.100 0.267 0.000 1.113 38 T CB -0.337 68.559 68.868 0.047 0.000 0.917 38 T HN 0.388 nan 8.240 nan 0.000 0.499 39 Q N 0.566 120.535 119.800 0.282 0.000 2.224 39 Q HA 0.078 4.418 4.340 -0.001 0.000 0.203 39 Q C 2.477 178.622 176.000 0.241 0.000 0.970 39 Q CA 0.711 56.680 55.803 0.277 0.000 0.865 39 Q CB -0.179 28.657 28.738 0.162 0.000 0.922 39 Q HN 0.461 nan 8.270 nan 0.000 0.445 40 R N -0.195 120.409 120.500 0.173 0.000 2.152 40 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 40 R C 0.998 177.184 176.300 -0.189 0.000 1.117 40 R CA 1.020 57.108 56.100 -0.020 0.000 0.981 40 R CB 0.060 30.302 30.300 -0.097 0.000 0.870 40 R HN 0.230 nan 8.270 nan 0.000 0.451 41 F N -1.456 118.416 119.950 -0.130 0.000 2.797 41 F HA 0.103 4.630 4.527 -0.001 0.000 0.302 41 F C 0.131 175.428 175.800 -0.837 0.000 1.130 41 F CA 0.274 58.006 58.000 -0.446 0.000 1.387 41 F CB 0.522 39.174 39.000 -0.580 0.000 1.107 41 F HN -0.121 nan 8.300 nan 0.000 0.577 42 F N -0.378 119.575 119.950 0.005 0.000 2.597 42 F HA 0.268 4.795 4.527 -0.000 0.000 0.336 42 F C 1.104 176.883 175.800 -0.034 0.000 1.432 42 F CA -0.843 57.024 58.000 -0.221 0.000 1.120 42 F CB -0.236 38.519 39.000 -0.409 0.000 1.253 42 F HN -0.076 nan 8.300 nan 0.000 0.546 43 E N -0.020 120.238 120.200 0.097 0.000 2.158 43 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 43 E C 1.707 178.420 176.600 0.190 0.000 0.982 43 E CA 1.218 57.691 56.400 0.122 0.000 0.823 43 E CB 0.126 29.856 29.700 0.051 0.000 0.766 43 E HN 0.369 nan 8.360 nan 0.000 0.468 44 S N -0.059 115.787 115.700 0.244 0.000 2.754 44 S HA 0.063 4.533 4.470 -0.001 0.000 0.223 44 S C 0.660 175.603 174.600 0.572 0.000 0.951 44 S CA -0.099 58.295 58.200 0.324 0.000 0.954 44 S CB -0.100 63.268 63.200 0.280 0.000 0.780 44 S HN 0.063 nan 8.310 nan 0.000 0.509 45 F N 2.017 122.062 119.950 0.158 0.000 2.653 45 F HA 0.462 4.988 4.527 -0.000 0.000 0.304 45 F C 1.733 177.586 175.800 0.089 0.000 1.092 45 F CA -0.682 57.403 58.000 0.142 0.000 1.279 45 F CB 0.002 39.120 39.000 0.195 0.000 1.044 45 F HN 0.440 nan 8.300 nan 0.000 0.564 46 G N 0.366 109.299 108.800 0.222 0.000 2.509 46 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.259 46 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.259 46 G C -0.399 174.571 174.900 0.115 0.000 1.169 46 G CA -0.123 45.052 45.100 0.126 0.000 0.953 46 G HN 0.188 nan 8.290 nan 0.000 0.563 47 D N 1.215 121.662 120.400 0.078 0.000 2.371 47 D HA 0.462 5.102 4.640 -0.001 0.000 0.256 47 D C 1.180 177.523 176.300 0.072 0.000 1.193 47 D CA 0.254 54.291 54.000 0.062 0.000 0.881 47 D CB 0.429 41.251 40.800 0.038 0.000 1.143 47 D HN 0.439 nan 8.370 nan 0.000 0.473 48 L N 2.628 123.894 121.223 0.071 0.000 3.386 48 L HA 0.007 4.347 4.340 -0.001 0.000 0.307 48 L C 2.056 178.952 176.870 0.044 0.000 1.235 48 L CA -0.074 54.806 54.840 0.066 0.000 1.056 48 L CB 0.184 42.302 42.059 0.099 0.000 1.453 48 L HN 0.340 nan 8.230 nan 0.000 0.615 49 S N -0.408 115.315 115.700 0.038 0.000 2.359 49 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 49 S C 1.155 175.764 174.600 0.015 0.000 1.035 49 S CA 1.434 59.651 58.200 0.028 0.000 1.018 49 S CB -0.782 62.434 63.200 0.026 0.000 0.876 49 S HN 0.479 nan 8.310 nan 0.000 0.448 50 T N -1.571 112.988 114.554 0.009 0.000 2.918 50 T HA 0.545 4.895 4.350 -0.001 0.000 0.286 50 T C -2.179 172.516 174.700 -0.009 0.000 1.026 50 T CA -2.093 60.006 62.100 -0.002 0.000 1.031 50 T CB 1.864 70.731 68.868 -0.003 0.000 1.046 50 T HN -0.038 nan 8.240 nan 0.000 0.479 51 P HA -0.066 nan 4.420 nan 0.000 0.220 51 P C 0.408 177.690 177.300 -0.029 0.000 1.148 51 P CA 1.133 64.213 63.100 -0.033 0.000 0.803 51 P CB 0.034 31.706 31.700 -0.046 0.000 0.782 52 D N 0.463 120.850 120.400 -0.022 0.000 2.144 52 D HA -0.071 4.569 4.640 -0.001 0.000 0.200 52 D C 2.208 178.500 176.300 -0.013 0.000 0.978 52 D CA 1.408 55.397 54.000 -0.019 0.000 0.833 52 D CB -0.661 40.130 40.800 -0.016 0.000 0.961 52 D HN 0.106 nan 8.370 nan 0.000 0.470 53 A N 0.307 123.123 122.820 -0.007 0.000 1.968 53 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 53 A C 2.231 179.818 177.584 0.005 0.000 1.169 53 A CA 0.725 52.763 52.037 0.001 0.000 0.638 53 A CB -0.442 18.564 19.000 0.009 0.000 0.812 53 A HN 0.143 nan 8.150 nan 0.000 0.446 54 V N -0.275 119.639 119.914 -0.000 0.000 2.379 54 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 54 V C 2.585 178.672 176.094 -0.012 0.000 1.044 54 V CA 1.728 64.028 62.300 -0.000 0.000 1.036 54 V CB -0.679 31.134 31.823 -0.016 0.000 0.664 54 V HN 0.447 nan 8.190 nan 0.000 0.453 55 M N 1.056 120.643 119.600 -0.021 0.000 2.077 55 M HA 0.037 4.517 4.480 -0.001 0.000 0.261 55 M C 2.314 178.602 176.300 -0.019 0.000 1.070 55 M CA 1.970 57.255 55.300 -0.024 0.000 1.125 55 M CB -1.944 30.640 32.600 -0.028 0.000 1.339 55 M HN 0.388 nan 8.290 nan 0.000 0.409 56 G N -0.041 108.749 108.800 -0.016 0.000 2.679 56 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.212 56 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.212 56 G C 0.606 175.496 174.900 -0.017 0.000 1.137 56 G CA -0.013 45.077 45.100 -0.016 0.000 0.787 56 G HN 0.534 nan 8.290 nan 0.000 0.534 57 N N 1.151 119.842 118.700 -0.014 0.000 2.452 57 N HA 0.144 4.884 4.740 -0.001 0.000 0.266 57 N C -0.619 174.865 175.510 -0.044 0.000 1.209 57 N CA -1.258 51.780 53.050 -0.021 0.000 0.929 57 N CB 1.485 39.973 38.487 0.002 0.000 1.063 57 N HN -0.108 nan 8.380 nan 0.000 0.472 58 P HA -0.172 nan 4.420 nan 0.000 0.220 58 P C 0.114 177.340 177.300 -0.124 0.000 1.148 58 P CA 1.414 64.468 63.100 -0.077 0.000 0.803 58 P CB 0.250 31.907 31.700 -0.071 0.000 0.782 59 K N -0.356 119.908 120.400 -0.226 0.000 2.167 59 K HA 0.005 4.325 4.320 -0.001 0.000 0.203 59 K C 2.175 178.614 176.600 -0.269 0.000 1.052 59 K CA 0.736 56.735 56.287 -0.479 0.000 0.956 59 K CB -0.601 31.299 32.500 -1.000 0.000 0.735 59 K HN 0.007 nan 8.250 nan 0.000 0.451 60 V N 2.311 122.188 119.914 -0.061 0.000 2.295 60 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 60 V C 2.077 178.202 176.094 0.052 0.000 1.049 60 V CA 1.766 64.113 62.300 0.078 0.000 1.024 60 V CB -0.348 31.492 31.823 0.028 0.000 0.648 60 V HN 0.288 nan 8.190 nan 0.000 0.447 61 K N 0.153 120.558 120.400 0.008 0.000 2.097 61 K HA -0.083 4.237 4.320 -0.001 0.000 0.205 61 K C 2.272 178.895 176.600 0.037 0.000 1.050 61 K CA 1.405 57.699 56.287 0.011 0.000 0.938 61 K CB -0.381 32.113 32.500 -0.009 0.000 0.718 61 K HN 0.472 nan 8.250 nan 0.000 0.442 62 A N 1.166 124.001 122.820 0.025 0.000 1.873 62 A HA -0.197 4.122 4.320 -0.001 0.000 0.215 62 A C 2.059 179.729 177.584 0.143 0.000 1.186 62 A CA 1.524 53.586 52.037 0.041 0.000 0.616 62 A CB -0.656 18.325 19.000 -0.032 0.000 0.823 62 A HN 0.279 nan 8.150 nan 0.000 0.442 63 H N 0.073 119.198 119.070 0.091 0.000 2.357 63 H HA -0.029 4.527 4.556 -0.001 0.000 0.301 63 H C 2.270 177.693 175.328 0.158 0.000 1.082 63 H CA 1.378 57.545 56.048 0.200 0.000 1.342 63 H CB -0.831 29.174 29.762 0.405 0.000 1.389 63 H HN 0.347 nan 8.280 nan 0.000 0.511 64 G N 0.673 109.603 108.800 0.217 0.000 2.485 64 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.221 64 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.221 64 G C 1.848 176.832 174.900 0.140 0.000 1.115 64 G CA 0.716 45.881 45.100 0.109 0.000 0.751 64 G HN 0.376 nan 8.290 nan 0.000 0.567 65 K N 0.245 120.733 120.400 0.147 0.000 2.103 65 K HA 0.015 4.335 4.320 -0.001 0.000 0.204 65 K C 2.420 179.129 176.600 0.182 0.000 1.052 65 K CA 0.764 57.132 56.287 0.134 0.000 0.945 65 K CB -0.099 32.459 32.500 0.097 0.000 0.722 65 K HN 0.202 nan 8.250 nan 0.000 0.443 66 K N 0.257 120.791 120.400 0.224 0.000 2.155 66 K HA -0.050 4.269 4.320 -0.001 0.000 0.203 66 K C 1.969 178.722 176.600 0.255 0.000 1.052 66 K CA 0.861 57.288 56.287 0.232 0.000 0.948 66 K CB 0.135 32.785 32.500 0.250 0.000 0.728 66 K HN -0.021 nan 8.250 nan 0.000 0.448 67 V N 1.605 121.686 119.914 0.278 0.000 2.358 67 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 67 V C 2.191 178.524 176.094 0.399 0.000 1.047 67 V CA 1.287 63.738 62.300 0.252 0.000 1.035 67 V CB -0.363 31.573 31.823 0.189 0.000 0.658 67 V HN 0.216 nan 8.190 nan 0.000 0.452 68 L N 1.179 122.647 121.223 0.408 0.000 2.201 68 L HA 0.047 4.387 4.340 -0.001 0.000 0.212 68 L C 2.302 179.478 176.870 0.511 0.000 1.105 68 L CA 1.942 57.096 54.840 0.523 0.000 0.775 68 L CB -0.877 41.347 42.059 0.274 0.000 0.913 68 L HN 0.288 nan 8.230 nan 0.000 0.440 69 G N -1.079 107.921 108.800 0.334 0.000 2.422 69 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 69 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 69 G C 1.604 176.642 174.900 0.230 0.000 1.146 69 G CA 0.639 45.896 45.100 0.261 0.000 0.769 69 G HN 0.556 nan 8.290 nan 0.000 0.547 70 A N 0.279 123.220 122.820 0.201 0.000 1.930 70 A HA 0.184 4.504 4.320 -0.001 0.000 0.217 70 A C 2.117 179.813 177.584 0.187 0.000 1.175 70 A CA 1.134 53.257 52.037 0.142 0.000 0.627 70 A CB -0.464 18.609 19.000 0.122 0.000 0.815 70 A HN 0.283 nan 8.150 nan 0.000 0.443 71 F N 0.708 120.834 119.950 0.292 0.000 2.186 71 F HA -0.098 4.428 4.527 -0.001 0.000 0.299 71 F C 2.732 178.546 175.800 0.023 0.000 1.090 71 F CA 1.522 59.645 58.000 0.205 0.000 1.307 71 F CB -0.349 38.794 39.000 0.239 0.000 1.019 71 F HN 0.129 nan 8.300 nan 0.000 0.489 72 S N -0.555 115.328 115.700 0.305 0.000 2.383 72 S HA -0.205 4.264 4.470 -0.001 0.000 0.227 72 S C 1.676 176.321 174.600 0.074 0.000 1.026 72 S CA 1.409 59.697 58.200 0.147 0.000 0.981 72 S CB -0.396 63.047 63.200 0.405 0.000 0.818 72 S HN 0.412 nan 8.310 nan 0.000 0.472 73 D N 1.303 121.745 120.400 0.069 0.000 2.117 73 D HA -0.043 4.597 4.640 -0.001 0.000 0.198 73 D C 2.008 178.234 176.300 -0.123 0.000 0.982 73 D CA 1.355 55.318 54.000 -0.063 0.000 0.828 73 D CB -0.606 40.077 40.800 -0.194 0.000 0.967 73 D HN 0.358 nan 8.370 nan 0.000 0.464 74 G N -0.340 108.423 108.800 -0.062 0.000 2.511 74 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.217 74 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.217 74 G C 1.646 176.593 174.900 0.078 0.000 1.133 74 G CA 0.103 45.227 45.100 0.040 0.000 0.792 74 G HN 0.330 nan 8.290 nan 0.000 0.539 75 L N 0.241 121.464 121.223 0.000 0.000 2.270 75 L HA 0.188 4.527 4.340 -0.001 0.000 0.210 75 L C 3.095 179.932 176.870 -0.055 0.000 1.104 75 L CA 0.766 55.543 54.840 -0.106 0.000 0.804 75 L CB 0.035 41.880 42.059 -0.356 0.000 0.937 75 L HN 0.280 nan 8.230 nan 0.000 0.450 76 A N -1.056 121.786 122.820 0.036 0.000 1.903 76 A HA -0.091 4.229 4.320 -0.001 0.000 0.213 76 A C 0.772 178.324 177.584 -0.053 0.000 1.185 76 A CA 0.761 52.803 52.037 0.008 0.000 0.628 76 A CB -0.429 18.597 19.000 0.043 0.000 0.830 76 A HN 0.465 nan 8.150 nan 0.000 0.446 77 H N -0.547 118.474 119.070 -0.082 0.000 2.499 77 H HA 0.371 4.927 4.556 -0.001 0.000 0.262 77 H C 0.390 175.687 175.328 -0.051 0.000 1.363 77 H CA -0.719 55.283 56.048 -0.077 0.000 1.072 77 H CB -0.002 29.694 29.762 -0.110 0.000 1.602 77 H HN 0.213 nan 8.280 nan 0.000 0.526 78 L N 0.391 121.649 121.223 0.058 0.000 2.622 78 L HA -0.026 4.314 4.340 -0.001 0.000 0.233 78 L C 1.311 178.223 176.870 0.070 0.000 1.156 78 L CA 1.158 56.029 54.840 0.053 0.000 0.866 78 L CB -0.259 41.807 42.059 0.012 0.000 0.980 78 L HN 0.425 nan 8.230 nan 0.000 0.448 79 D N -1.202 119.232 120.400 0.057 0.000 2.301 79 D HA -0.044 4.596 4.640 -0.001 0.000 0.206 79 D C 0.808 177.154 176.300 0.077 0.000 0.979 79 D CA 0.345 54.386 54.000 0.069 0.000 0.874 79 D CB 0.311 41.119 40.800 0.014 0.000 0.968 79 D HN 0.190 nan 8.370 nan 0.000 0.510 80 N N 0.349 119.085 118.700 0.059 0.000 2.707 80 N HA 0.078 4.818 4.740 -0.001 0.000 0.249 80 N C 0.067 175.583 175.510 0.011 0.000 1.299 80 N CA -0.061 53.007 53.050 0.030 0.000 0.769 80 N CB 0.694 39.187 38.487 0.010 0.000 1.236 80 N HN 0.065 nan 8.380 nan 0.000 0.524 81 L N 2.174 123.427 121.223 0.050 0.000 2.179 81 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 81 L C 2.114 179.060 176.870 0.127 0.000 1.096 81 L CA 1.060 55.973 54.840 0.121 0.000 0.779 81 L CB 0.016 42.201 42.059 0.211 0.000 0.922 81 L HN 0.301 nan 8.230 nan 0.000 0.443 82 K N 0.070 120.476 120.400 0.009 0.000 2.209 82 K HA -0.053 4.267 4.320 -0.001 0.000 0.204 82 K C 2.088 178.588 176.600 -0.167 0.000 1.048 82 K CA 1.230 57.434 56.287 -0.138 0.000 0.940 82 K CB -0.532 31.767 32.500 -0.334 0.000 0.729 82 K HN 0.332 nan 8.250 nan 0.000 0.451 83 G N 1.269 109.990 108.800 -0.132 0.000 2.417 83 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.212 83 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.212 83 G C 1.614 176.402 174.900 -0.187 0.000 1.187 83 G CA 1.016 46.032 45.100 -0.140 0.000 0.804 83 G HN 0.356 nan 8.290 nan 0.000 0.534 84 T N -0.352 114.023 114.554 -0.298 0.000 2.929 84 T HA -0.052 4.297 4.350 -0.001 0.000 0.271 84 T C 1.681 176.030 174.700 -0.585 0.000 1.085 84 T CA 0.802 62.589 62.100 -0.523 0.000 1.125 84 T CB -0.298 68.083 68.868 -0.811 0.000 0.874 84 T HN 0.145 nan 8.240 nan 0.000 0.494 85 F N 0.810 120.662 119.950 -0.162 0.000 2.678 85 F HA 0.662 5.189 4.527 -0.001 0.000 0.305 85 F C 2.297 178.021 175.800 -0.128 0.000 1.090 85 F CA -1.044 56.864 58.000 -0.154 0.000 1.272 85 F CB -0.485 38.408 39.000 -0.179 0.000 1.060 85 F HN 0.164 nan 8.300 nan 0.000 0.576 86 A N -0.406 122.411 122.820 -0.004 0.000 1.986 86 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 86 A C 2.373 179.955 177.584 -0.003 0.000 1.171 86 A CA 2.499 54.520 52.037 -0.027 0.000 0.640 86 A CB -0.995 17.963 19.000 -0.070 0.000 0.811 86 A HN 0.328 nan 8.150 nan 0.000 0.451 87 T N -1.542 113.006 114.554 -0.010 0.000 3.009 87 T HA 0.052 4.401 4.350 -0.001 0.000 0.258 87 T C 1.762 176.469 174.700 0.012 0.000 1.063 87 T CA 0.838 62.933 62.100 -0.009 0.000 1.139 87 T CB -0.276 68.574 68.868 -0.030 0.000 0.890 87 T HN 0.161 nan 8.240 nan 0.000 0.471 88 L N 2.265 123.524 121.223 0.061 0.000 2.046 88 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 88 L C 2.966 179.914 176.870 0.129 0.000 1.077 88 L CA 2.253 57.163 54.840 0.116 0.000 0.747 88 L CB -1.662 40.530 42.059 0.221 0.000 0.896 88 L HN 0.513 nan 8.230 nan 0.000 0.432 89 S N -1.143 114.597 115.700 0.067 0.000 2.419 89 S HA -0.170 4.299 4.470 -0.001 0.000 0.233 89 S C 1.682 176.290 174.600 0.013 0.000 1.016 89 S CA 0.888 59.109 58.200 0.035 0.000 0.974 89 S CB -0.314 62.909 63.200 0.039 0.000 0.786 89 S HN 0.486 nan 8.310 nan 0.000 0.492 90 E N 0.951 121.151 120.200 -0.000 0.000 2.072 90 E HA -0.000 4.349 4.350 -0.001 0.000 0.190 90 E C 2.127 178.698 176.600 -0.049 0.000 0.982 90 E CA 0.871 57.255 56.400 -0.027 0.000 0.803 90 E CB -0.249 29.441 29.700 -0.017 0.000 0.755 90 E HN 0.351 nan 8.360 nan 0.000 0.453 91 L N 0.809 121.989 121.223 -0.072 0.000 2.017 91 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 91 L C 1.864 178.635 176.870 -0.165 0.000 1.073 91 L CA 2.099 56.849 54.840 -0.150 0.000 0.745 91 L CB -0.549 41.368 42.059 -0.237 0.000 0.894 91 L HN 0.232 nan 8.230 nan 0.000 0.432 92 H N -1.626 117.450 119.070 0.009 0.000 2.403 92 H HA -0.070 4.486 4.556 -0.001 0.000 0.298 92 H C 2.290 177.667 175.328 0.080 0.000 1.059 92 H CA 1.698 57.796 56.048 0.082 0.000 1.363 92 H CB 0.059 29.912 29.762 0.151 0.000 1.410 92 H HN 0.393 nan 8.280 nan 0.000 0.528 93 C N 0.089 119.393 119.300 0.007 0.000 4.332 93 C HA -0.043 4.416 4.460 -0.001 0.000 0.287 93 C C 2.118 176.839 174.990 -0.448 0.000 1.377 93 C CA 0.253 58.916 59.018 -0.592 0.000 1.723 93 C CB -0.364 26.738 27.740 -1.063 0.000 2.124 93 C HN 0.583 nan 8.230 nan 0.000 0.554 94 D N 0.509 120.717 120.400 -0.321 0.000 2.389 94 D HA -0.128 4.512 4.640 -0.001 0.000 0.221 94 D C 1.668 178.051 176.300 0.139 0.000 0.974 94 D CA 1.254 55.254 54.000 0.001 0.000 0.923 94 D CB -0.034 40.764 40.800 -0.004 0.000 0.892 94 D HN 0.591 nan 8.370 nan 0.000 0.518 95 K N -0.641 119.783 120.400 0.039 0.000 2.509 95 K HA 0.041 4.361 4.320 -0.001 0.000 0.205 95 K C 1.533 177.983 176.600 -0.251 0.000 1.336 95 K CA -0.405 55.826 56.287 -0.094 0.000 0.912 95 K CB 0.177 32.637 32.500 -0.067 0.000 1.568 95 K HN -0.167 nan 8.250 nan 0.000 0.475 96 L N 1.515 122.692 121.223 -0.075 0.000 2.313 96 L HA 0.055 4.394 4.340 -0.001 0.000 0.214 96 L C -0.398 176.592 176.870 0.199 0.000 1.119 96 L CA 1.429 56.277 54.840 0.014 0.000 0.809 96 L CB -0.544 41.565 42.059 0.084 0.000 0.933 96 L HN 0.360 nan 8.230 nan 0.000 0.449 97 H N -2.019 117.191 119.070 0.234 0.000 2.748 97 H HA -0.100 4.456 4.556 -0.001 0.000 0.322 97 H C -0.366 175.226 175.328 0.440 0.000 1.208 97 H CA 0.172 56.436 56.048 0.360 0.000 1.151 97 H CB -2.380 27.547 29.762 0.276 0.000 1.505 97 H HN -0.036 nan 8.280 nan 0.000 0.429 98 V N 0.713 120.881 119.914 0.424 0.000 2.406 98 V HA 0.074 4.193 4.120 -0.001 0.000 0.272 98 V C 1.209 177.272 176.094 -0.051 0.000 1.043 98 V CA -0.696 61.624 62.300 0.034 0.000 0.915 98 V CB 1.729 33.403 31.823 -0.248 0.000 0.988 98 V HN 0.426 nan 8.190 nan 0.000 0.466 99 D N 6.440 126.798 120.400 -0.070 0.000 2.450 99 D HA 0.061 4.700 4.640 -0.001 0.000 0.247 99 D C -1.500 174.530 176.300 -0.451 0.000 1.162 99 D CA -1.217 52.685 54.000 -0.165 0.000 0.879 99 D CB 1.953 42.702 40.800 -0.085 0.000 1.163 99 D HN 0.261 nan 8.370 nan 0.000 0.472 100 P HA -0.195 nan 4.420 nan 0.000 0.218 100 P C 0.988 178.119 177.300 -0.281 0.000 1.147 100 P CA 0.908 63.804 63.100 -0.339 0.000 0.827 100 P CB 0.330 32.007 31.700 -0.039 0.000 0.778 101 E N -0.719 119.355 120.200 -0.210 0.000 2.110 101 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 101 E C 1.602 178.122 176.600 -0.134 0.000 0.988 101 E CA 0.856 57.186 56.400 -0.117 0.000 0.804 101 E CB -0.923 28.731 29.700 -0.077 0.000 0.745 101 E HN 0.325 nan 8.360 nan 0.000 0.458 102 N N 0.110 118.676 118.700 -0.223 0.000 2.519 102 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 102 N C 1.373 176.846 175.510 -0.062 0.000 1.062 102 N CA 0.591 53.533 53.050 -0.180 0.000 0.910 102 N CB -0.181 38.182 38.487 -0.205 0.000 0.958 102 N HN 0.159 nan 8.380 nan 0.000 0.445 103 F N 1.561 121.464 119.950 -0.079 0.000 2.270 103 F HA 0.117 4.644 4.527 -0.000 0.000 0.295 103 F C 2.284 178.060 175.800 -0.040 0.000 1.087 103 F CA 0.395 58.344 58.000 -0.085 0.000 1.365 103 F CB -0.373 38.570 39.000 -0.095 0.000 1.056 103 F HN -0.017 nan 8.300 nan 0.000 0.506 104 R N 0.274 120.865 120.500 0.151 0.000 2.115 104 R HA -0.000 4.339 4.340 -0.001 0.000 0.226 104 R C 2.099 178.426 176.300 0.044 0.000 1.100 104 R CA 0.912 57.065 56.100 0.088 0.000 0.980 104 R CB -0.859 29.475 30.300 0.058 0.000 0.875 104 R HN 0.321 nan 8.270 nan 0.000 0.445 105 L N 0.744 121.952 121.223 -0.025 0.000 2.027 105 L HA -0.143 4.197 4.340 -0.001 0.000 0.206 105 L C 2.462 179.337 176.870 0.008 0.000 1.074 105 L CA 0.692 55.468 54.840 -0.107 0.000 0.745 105 L CB -0.504 41.292 42.059 -0.439 0.000 0.898 105 L HN 0.119 nan 8.230 nan 0.000 0.433 106 L N 0.546 121.791 121.223 0.037 0.000 2.046 106 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 106 L C 2.322 179.230 176.870 0.063 0.000 1.077 106 L CA 2.092 56.976 54.840 0.074 0.000 0.747 106 L CB -1.202 40.926 42.059 0.115 0.000 0.896 106 L HN 0.135 nan 8.230 nan 0.000 0.432 107 G N -0.969 107.892 108.800 0.102 0.000 2.448 107 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.219 107 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.219 107 G C 1.400 176.308 174.900 0.014 0.000 1.127 107 G CA 1.014 46.153 45.100 0.065 0.000 0.766 107 G HN 0.607 nan 8.290 nan 0.000 0.552 108 N N -0.260 118.467 118.700 0.044 0.000 2.395 108 N HA 0.002 4.742 4.740 -0.001 0.000 0.175 108 N C 2.350 177.881 175.510 0.034 0.000 1.029 108 N CA 0.732 53.814 53.050 0.053 0.000 0.897 108 N CB 0.202 38.737 38.487 0.079 0.000 0.991 108 N HN 0.294 nan 8.380 nan 0.000 0.441 109 V N -0.353 119.582 119.914 0.034 0.000 2.548 109 V HA -0.049 4.071 4.120 -0.001 0.000 0.249 109 V C 2.048 178.093 176.094 -0.082 0.000 1.055 109 V CA 0.939 63.240 62.300 0.002 0.000 1.065 109 V CB -0.609 31.235 31.823 0.036 0.000 0.681 109 V HN 0.137 nan 8.190 nan 0.000 0.462 110 L N 0.459 121.613 121.223 -0.115 0.000 2.056 110 L HA -0.005 4.335 4.340 -0.001 0.000 0.207 110 L C 2.483 179.219 176.870 -0.224 0.000 1.078 110 L CA 2.058 56.771 54.840 -0.210 0.000 0.749 110 L CB -0.597 41.260 42.059 -0.336 0.000 0.901 110 L HN 0.159 nan 8.230 nan 0.000 0.433 111 V N -1.118 118.711 119.914 -0.141 0.000 2.407 111 V HA -0.339 3.780 4.120 -0.001 0.000 0.248 111 V C 2.600 178.568 176.094 -0.210 0.000 1.055 111 V CA 1.880 64.115 62.300 -0.108 0.000 1.049 111 V CB -0.747 31.130 31.823 0.090 0.000 0.662 111 V HN 0.647 nan 8.190 nan 0.000 0.455 112 C N -0.910 118.316 119.300 -0.124 0.000 2.435 112 C HA -0.060 4.400 4.460 -0.001 0.000 0.279 112 C C 2.709 177.601 174.990 -0.163 0.000 1.321 112 C CA 0.607 59.556 59.018 -0.113 0.000 1.752 112 C CB -0.724 26.974 27.740 -0.070 0.000 1.959 112 C HN 0.445 nan 8.230 nan 0.000 0.500 113 V N 0.952 120.745 119.914 -0.202 0.000 2.379 113 V HA -0.141 3.979 4.120 -0.001 0.000 0.245 113 V C 2.251 178.178 176.094 -0.279 0.000 1.044 113 V CA 1.629 63.816 62.300 -0.188 0.000 1.036 113 V CB -0.491 31.183 31.823 -0.249 0.000 0.664 113 V HN 0.542 nan 8.190 nan 0.000 0.453 114 L N 0.213 121.162 121.223 -0.457 0.000 2.191 114 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 114 L C 2.633 179.141 176.870 -0.603 0.000 1.103 114 L CA 1.396 55.930 54.840 -0.511 0.000 0.769 114 L CB -0.786 40.828 42.059 -0.742 0.000 0.908 114 L HN 0.348 nan 8.230 nan 0.000 0.438 115 A N -1.103 121.243 122.820 -0.790 0.000 1.897 115 A HA -0.213 4.106 4.320 -0.001 0.000 0.215 115 A C 2.256 179.800 177.584 -0.066 0.000 1.181 115 A CA 1.139 52.916 52.037 -0.434 0.000 0.620 115 A CB -0.813 18.058 19.000 -0.215 0.000 0.821 115 A HN 0.451 nan 8.150 nan 0.000 0.443 116 H N -1.429 117.550 119.070 -0.151 0.000 2.353 116 H HA -0.158 4.397 4.556 -0.001 0.000 0.300 116 H C 2.012 177.275 175.328 -0.109 0.000 1.090 116 H CA 1.785 57.784 56.048 -0.082 0.000 1.327 116 H CB -0.103 29.634 29.762 -0.042 0.000 1.383 116 H HN 0.684 nan 8.280 nan 0.000 0.508 117 H N -1.238 117.627 119.070 -0.342 0.000 2.357 117 H HA -0.104 4.451 4.556 -0.001 0.000 0.301 117 H C 1.702 176.616 175.328 -0.691 0.000 1.082 117 H CA 1.318 57.001 56.048 -0.608 0.000 1.342 117 H CB 0.127 29.407 29.762 -0.804 0.000 1.389 117 H HN 0.344 nan 8.280 nan 0.000 0.511 118 F N -0.236 119.708 119.950 -0.011 0.000 2.582 118 F HA 0.168 4.694 4.527 -0.001 0.000 0.290 118 F C 1.938 177.766 175.800 0.046 0.000 1.115 118 F CA 0.638 58.657 58.000 0.033 0.000 1.445 118 F CB 0.077 39.141 39.000 0.106 0.000 1.126 118 F HN 0.272 nan 8.300 nan 0.000 0.574 119 G N 0.875 109.778 108.800 0.172 0.000 2.536 119 G HA2 -0.432 3.527 3.960 -0.001 0.000 0.280 119 G HA3 -0.432 3.527 3.960 -0.001 0.000 0.280 119 G C 1.265 176.282 174.900 0.195 0.000 1.152 119 G CA 0.483 45.663 45.100 0.133 0.000 0.970 119 G HN 0.250 nan 8.290 nan 0.000 0.549 120 K N 1.174 121.659 120.400 0.143 0.000 2.209 120 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 120 K C 2.422 179.112 176.600 0.151 0.000 1.048 120 K CA 1.930 58.294 56.287 0.128 0.000 0.940 120 K CB -0.274 32.277 32.500 0.086 0.000 0.729 120 K HN 0.669 nan 8.250 nan 0.000 0.451 121 E N -0.412 119.904 120.200 0.194 0.000 2.110 121 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 121 E C 0.345 177.071 176.600 0.210 0.000 0.988 121 E CA 0.561 57.070 56.400 0.182 0.000 0.804 121 E CB -0.073 29.758 29.700 0.218 0.000 0.745 121 E HN 0.165 nan 8.360 nan 0.000 0.458 122 F N 3.140 123.166 119.950 0.127 0.000 2.661 122 F HA 0.016 4.542 4.527 -0.001 0.000 0.356 122 F C 0.574 176.431 175.800 0.095 0.000 1.244 122 F CA -0.286 57.785 58.000 0.118 0.000 1.290 122 F CB -0.460 38.638 39.000 0.163 0.000 1.677 122 F HN -0.208 nan 8.300 nan 0.000 0.649 123 T N 1.703 116.237 114.554 -0.033 0.000 2.802 123 T HA 0.176 4.526 4.350 -0.001 0.000 0.305 123 T C -1.530 173.081 174.700 -0.149 0.000 1.053 123 T CA -1.376 60.693 62.100 -0.051 0.000 1.058 123 T CB 1.025 69.875 68.868 -0.031 0.000 0.988 123 T HN 0.163 nan 8.240 nan 0.000 0.539 124 P HA -0.002 nan 4.420 nan 0.000 0.216 124 P C -1.497 175.739 177.300 -0.108 0.000 1.153 124 P CA 1.192 64.245 63.100 -0.078 0.000 0.858 124 P CB -1.082 30.602 31.700 -0.027 0.000 0.789 125 P HA -0.041 nan 4.420 nan 0.000 0.225 125 P C 1.302 178.529 177.300 -0.122 0.000 1.156 125 P CA 0.870 63.919 63.100 -0.085 0.000 0.787 125 P CB -0.239 31.426 31.700 -0.059 0.000 0.802 126 V N -0.404 119.399 119.914 -0.185 0.000 2.719 126 V HA -0.164 3.956 4.120 -0.001 0.000 0.252 126 V C 2.558 178.477 176.094 -0.291 0.000 1.065 126 V CA 1.426 63.599 62.300 -0.212 0.000 1.086 126 V CB -0.980 30.724 31.823 -0.197 0.000 0.700 126 V HN 0.179 nan 8.190 nan 0.000 0.467 127 Q N 0.506 120.012 119.800 -0.490 0.000 2.020 127 Q HA -0.139 4.201 4.340 -0.001 0.000 0.198 127 Q C 2.347 178.325 176.000 -0.037 0.000 0.974 127 Q CA 1.632 57.201 55.803 -0.391 0.000 0.829 127 Q CB -0.250 28.308 28.738 -0.301 0.000 0.894 127 Q HN 0.560 nan 8.270 nan 0.000 0.433 128 A N 0.963 123.748 122.820 -0.058 0.000 1.958 128 A HA -0.241 4.078 4.320 -0.001 0.000 0.221 128 A C 2.199 179.785 177.584 0.003 0.000 1.178 128 A CA 2.093 54.123 52.037 -0.012 0.000 0.642 128 A CB -0.883 18.101 19.000 -0.028 0.000 0.816 128 A HN 0.576 nan 8.150 nan 0.000 0.453 129 A N -2.083 120.721 122.820 -0.026 0.000 1.874 129 A HA 0.077 4.397 4.320 -0.001 0.000 0.214 129 A C 2.045 179.617 177.584 -0.021 0.000 1.189 129 A CA 1.264 53.266 52.037 -0.059 0.000 0.615 129 A CB -0.699 18.215 19.000 -0.144 0.000 0.830 129 A HN 0.509 nan 8.150 nan 0.000 0.443 130 Y N 0.595 120.901 120.300 0.010 0.000 2.333 130 Y HA -0.180 4.369 4.550 -0.001 0.000 0.290 130 Y C 2.745 178.693 175.900 0.080 0.000 1.144 130 Y CA 1.564 59.710 58.100 0.077 0.000 1.228 130 Y CB -0.020 38.559 38.460 0.199 0.000 0.985 130 Y HN 0.321 nan 8.280 nan 0.000 0.542 131 Q N 0.300 120.232 119.800 0.220 0.000 2.079 131 Q HA -0.160 4.179 4.340 -0.001 0.000 0.200 131 Q C 2.053 178.119 176.000 0.110 0.000 0.974 131 Q CA 1.318 57.212 55.803 0.152 0.000 0.840 131 Q CB -0.269 28.535 28.738 0.110 0.000 0.898 131 Q HN 0.473 nan 8.270 nan 0.000 0.430 132 K N -0.033 120.414 120.400 0.079 0.000 2.097 132 K HA -0.092 4.228 4.320 -0.001 0.000 0.206 132 K C 2.187 178.825 176.600 0.063 0.000 1.049 132 K CA 1.155 57.473 56.287 0.053 0.000 0.933 132 K CB -0.031 32.485 32.500 0.027 0.000 0.717 132 K HN -0.020 nan 8.250 nan 0.000 0.442 133 V N 1.137 121.099 119.914 0.079 0.000 2.229 133 V HA -0.216 3.904 4.120 -0.001 0.000 0.243 133 V C 2.336 178.515 176.094 0.143 0.000 1.042 133 V CA 1.888 64.245 62.300 0.095 0.000 1.000 133 V CB -0.544 31.328 31.823 0.081 0.000 0.637 133 V HN 0.253 nan 8.190 nan 0.000 0.446 134 V N -0.568 119.453 119.914 0.178 0.000 2.594 134 V HA -0.117 4.002 4.120 -0.001 0.000 0.253 134 V C 2.354 178.527 176.094 0.132 0.000 1.069 134 V CA 1.891 64.305 62.300 0.191 0.000 1.082 134 V CB -1.269 30.642 31.823 0.146 0.000 0.680 134 V HN 0.388 nan 8.190 nan 0.000 0.469 135 A N 1.355 124.235 122.820 0.100 0.000 1.897 135 A HA 0.156 4.476 4.320 -0.001 0.000 0.215 135 A C 2.399 180.012 177.584 0.049 0.000 1.181 135 A CA 1.621 53.701 52.037 0.071 0.000 0.620 135 A CB -1.433 17.604 19.000 0.062 0.000 0.821 135 A HN 0.675 nan 8.150 nan 0.000 0.443 136 G N -0.420 108.410 108.800 0.051 0.000 2.422 136 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.218 136 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.218 136 G C 1.464 176.357 174.900 -0.011 0.000 1.146 136 G CA 1.297 46.420 45.100 0.038 0.000 0.769 136 G HN 0.320 nan 8.290 nan 0.000 0.547 137 V N 1.398 121.278 119.914 -0.056 0.000 2.427 137 V HA -0.086 4.034 4.120 -0.001 0.000 0.248 137 V C 3.250 179.094 176.094 -0.416 0.000 1.051 137 V CA 1.874 63.957 62.300 -0.362 0.000 1.048 137 V CB -0.757 30.850 31.823 -0.359 0.000 0.666 137 V HN 0.477 nan 8.190 nan 0.000 0.456 138 A N 0.656 123.376 122.820 -0.166 0.000 1.855 138 A HA -0.188 4.132 4.320 -0.001 0.000 0.215 138 A C 2.007 179.569 177.584 -0.038 0.000 1.191 138 A CA 1.900 53.884 52.037 -0.088 0.000 0.613 138 A CB -0.687 18.353 19.000 0.067 0.000 0.829 138 A HN 0.551 nan 8.150 nan 0.000 0.442 139 N N 0.247 118.947 118.700 -0.000 0.000 2.443 139 N HA -0.010 4.730 4.740 -0.001 0.000 0.184 139 N C 1.389 176.931 175.510 0.053 0.000 1.037 139 N CA 1.225 54.294 53.050 0.032 0.000 0.896 139 N CB -0.300 38.204 38.487 0.027 0.000 0.959 139 N HN 0.515 nan 8.380 nan 0.000 0.442 140 A N -0.545 122.267 122.820 -0.013 0.000 2.115 140 A HA 0.165 4.484 4.320 -0.001 0.000 0.211 140 A C 1.769 179.303 177.584 -0.083 0.000 1.169 140 A CA 0.086 52.135 52.037 0.021 0.000 0.787 140 A CB 0.101 19.119 19.000 0.030 0.000 0.858 140 A HN 0.112 nan 8.150 nan 0.000 0.474 141 L N -0.996 120.047 121.223 -0.301 0.000 2.446 141 L HA 0.203 4.543 4.340 -0.001 0.000 0.219 141 L C 2.026 178.741 176.870 -0.258 0.000 1.116 141 L CA 1.567 56.086 54.840 -0.534 0.000 0.844 141 L CB -0.397 40.950 42.059 -1.186 0.000 0.970 141 L HN 0.407 nan 8.230 nan 0.000 0.457 142 A N -2.808 120.049 122.820 0.061 0.000 2.430 142 A HA -0.022 4.298 4.320 -0.001 0.000 0.243 142 A C 1.650 179.380 177.584 0.244 0.000 1.254 142 A CA -0.116 52.119 52.037 0.330 0.000 0.914 142 A CB -0.541 18.696 19.000 0.395 0.000 0.998 142 A HN 0.411 nan 8.150 nan 0.000 0.515 143 H N 0.606 119.719 119.070 0.072 0.000 2.422 143 H HA -0.001 4.555 4.556 -0.001 0.000 0.298 143 H C 0.430 175.817 175.328 0.099 0.000 1.098 143 H CA 1.516 57.588 56.048 0.041 0.000 1.315 143 H CB 0.347 30.109 29.762 -0.001 0.000 1.382 143 H HN 0.070 nan 8.280 nan 0.000 0.523 144 K N -0.198 120.334 120.400 0.220 0.000 3.016 144 K HA 0.105 4.425 4.320 -0.001 0.000 0.226 144 K C -0.764 175.933 176.600 0.162 0.000 1.245 144 K CA 0.070 56.452 56.287 0.158 0.000 1.174 144 K CB 0.246 32.797 32.500 0.086 0.000 1.572 144 K HN 0.554 nan 8.250 nan 0.000 0.462 145 Y N -1.720 118.662 120.300 0.137 0.000 2.537 145 Y HA -0.047 4.502 4.550 -0.001 0.000 0.302 145 Y C 0.788 176.744 175.900 0.093 0.000 0.959 145 Y CA -0.450 57.715 58.100 0.108 0.000 0.971 145 Y CB 0.685 39.224 38.460 0.132 0.000 1.416 145 Y HN 0.404 nan 8.280 nan 0.000 0.585 146 H N 0.000 119.163 119.070 0.156 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.066 56.048 0.029 0.000 1.023 146 H CB 0.000 29.735 29.762 -0.046 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496