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 3doz_1_E DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.966 176.000 -0.057 0.000 1.003 9 Q CA 0.000 55.696 55.803 -0.179 0.000 1.022 9 Q CB 0.000 28.317 28.738 -0.702 0.000 1.108 10 S N -0.261 115.333 115.700 -0.175 0.000 2.604 10 S HA 0.165 4.636 4.470 0.001 0.000 0.235 10 S C -0.681 173.874 174.600 -0.076 0.000 1.043 10 S CA 0.177 58.366 58.200 -0.019 0.000 0.997 10 S CB 0.567 63.760 63.200 -0.012 0.000 0.956 10 S HN 0.413 nan 8.310 nan 0.000 0.535 11 Q N 0.197 119.787 119.800 -0.350 0.000 2.304 11 Q HA 0.558 4.899 4.340 0.001 0.000 0.270 11 Q C -2.061 173.571 176.000 -0.614 0.000 1.035 11 Q CA -0.597 55.013 55.803 -0.322 0.000 0.781 11 Q CB 1.122 29.721 28.738 -0.232 0.000 1.261 11 Q HN 0.302 nan 8.270 nan 0.000 0.444 12 F N 2.382 122.183 119.950 -0.248 0.000 2.551 12 F HA 0.569 5.097 4.527 0.002 0.000 0.316 12 F C -0.691 175.015 175.800 -0.156 0.000 1.089 12 F CA -0.609 57.346 58.000 -0.076 0.000 0.915 12 F CB 1.263 40.212 39.000 -0.086 0.000 1.186 12 F HN 0.438 nan 8.300 nan 0.000 0.456 13 F N 1.830 122.075 119.950 0.491 0.000 2.457 13 F HA 0.373 4.901 4.527 0.001 0.000 0.330 13 F C 1.403 177.216 175.800 0.021 0.000 1.069 13 F CA -0.758 57.316 58.000 0.123 0.000 1.009 13 F CB 0.478 39.492 39.000 0.023 0.000 1.276 13 F HN 0.384 nan 8.300 nan 0.000 0.492 14 I N 1.288 121.933 120.570 0.125 0.000 2.229 14 I HA -0.311 3.860 4.170 0.001 0.000 0.250 14 I C 1.803 177.943 176.117 0.038 0.000 1.096 14 I CA 1.837 63.162 61.300 0.042 0.000 1.358 14 I CB -0.524 37.489 38.000 0.023 0.000 1.047 14 I HN 0.640 nan 8.210 nan 0.000 0.422 15 E N -1.135 119.048 120.200 -0.030 0.000 2.208 15 E HA -0.176 4.174 4.350 0.001 0.000 0.193 15 E C 1.937 178.571 176.600 0.055 0.000 0.988 15 E CA 1.526 57.892 56.400 -0.056 0.000 0.828 15 E CB -0.526 29.078 29.700 -0.161 0.000 0.763 15 E HN 0.692 nan 8.360 nan 0.000 0.478 16 H N -0.256 119.003 119.070 0.314 0.000 2.448 16 H HA 0.148 4.705 4.556 0.001 0.000 0.292 16 H C 1.797 177.401 175.328 0.461 0.000 1.035 16 H CA 0.785 57.154 56.048 0.535 0.000 1.349 16 H CB 0.114 30.246 29.762 0.618 0.000 1.425 16 H HN 0.063 nan 8.280 nan 0.000 0.539 17 I N 0.645 121.413 120.570 0.330 0.000 2.252 17 I HA -0.226 3.945 4.170 0.001 0.000 0.245 17 I C 1.715 177.916 176.117 0.140 0.000 1.102 17 I CA 1.062 62.472 61.300 0.184 0.000 1.385 17 I CB -0.158 37.834 38.000 -0.013 0.000 1.064 17 I HN 0.244 nan 8.210 nan 0.000 0.414 18 L N 0.199 121.483 121.223 0.102 0.000 2.353 18 L HA -0.195 4.146 4.340 0.001 0.000 0.220 18 L C 2.267 179.144 176.870 0.011 0.000 1.133 18 L CA 1.137 56.005 54.840 0.046 0.000 0.798 18 L CB -0.402 41.679 42.059 0.038 0.000 0.922 18 L HN 0.374 nan 8.230 nan 0.000 0.445 19 Q N -1.024 118.802 119.800 0.042 0.000 2.408 19 Q HA 0.042 4.383 4.340 0.001 0.000 0.205 19 Q C 1.594 177.432 176.000 -0.270 0.000 0.919 19 Q CA 0.437 56.193 55.803 -0.078 0.000 0.932 19 Q CB 0.708 29.439 28.738 -0.011 0.000 1.058 19 Q HN 0.449 nan 8.270 nan 0.000 0.517 20 I N -0.177 120.263 120.570 -0.216 0.000 3.194 20 I HA 0.082 4.253 4.170 0.001 0.000 0.271 20 I C 0.956 176.810 176.117 -0.437 0.000 1.150 20 I CA 0.463 61.476 61.300 -0.479 0.000 1.440 20 I CB -0.274 37.510 38.000 -0.359 0.000 1.276 20 I HN 0.078 nan 8.210 nan 0.000 0.457 21 L N 3.468 124.609 121.223 -0.136 0.000 2.371 21 L HA 0.157 4.498 4.340 0.001 0.000 0.272 21 L C -0.991 175.841 176.870 -0.063 0.000 1.124 21 L CA -1.082 53.727 54.840 -0.051 0.000 0.816 21 L CB 0.778 42.891 42.059 0.091 0.000 1.129 21 L HN -0.018 nan 8.230 nan 0.000 0.448 22 P HA -0.077 nan 4.420 nan 0.000 0.221 22 P C 0.155 177.371 177.300 -0.139 0.000 1.155 22 P CA 0.641 63.636 63.100 -0.177 0.000 0.812 22 P CB 0.077 31.606 31.700 -0.285 0.000 0.801 23 H N 0.611 119.621 119.070 -0.099 0.000 3.073 23 H HA 0.155 4.712 4.556 0.001 0.000 0.340 23 H C 1.073 176.374 175.328 -0.043 0.000 1.054 23 H CA 0.910 56.916 56.048 -0.069 0.000 1.372 23 H CB 0.139 29.862 29.762 -0.065 0.000 1.314 23 H HN -0.008 nan 8.280 nan 0.000 0.603 24 R N 0.726 121.276 120.500 0.084 0.000 2.831 24 R HA 0.179 4.520 4.340 0.001 0.000 0.266 24 R C -1.050 175.308 176.300 0.097 0.000 1.051 24 R CA -1.277 54.870 56.100 0.079 0.000 0.943 24 R CB 0.804 31.134 30.300 0.050 0.000 1.228 24 R HN 0.632 nan 8.270 nan 0.000 0.467 25 Y N 3.987 124.291 120.300 0.007 0.000 2.712 25 Y HA 0.076 4.626 4.550 -0.001 0.000 0.333 25 Y C -1.103 174.795 175.900 -0.005 0.000 1.225 25 Y CA -0.647 57.454 58.100 0.002 0.000 1.499 25 Y CB 0.571 39.030 38.460 -0.003 0.000 1.288 25 Y HN 0.300 nan 8.280 nan 0.000 0.575 26 P HA 0.140 nan 4.420 nan 0.000 0.241 26 P C -0.426 176.650 177.300 -0.372 0.000 1.783 26 P CA 0.180 62.721 63.100 -0.930 0.000 1.052 26 P CB 0.314 31.386 31.700 -1.046 0.000 1.594 27 M N -0.169 119.336 119.600 -0.158 0.000 2.502 27 M HA 0.210 4.691 4.480 0.001 0.000 0.351 27 M C -0.082 176.234 176.300 0.027 0.000 1.118 27 M CA -0.656 54.620 55.300 -0.041 0.000 0.952 27 M CB 0.401 33.017 32.600 0.026 0.000 1.424 27 M HN -0.006 nan 8.290 nan 0.000 0.529 28 L N 2.062 123.288 121.223 0.006 0.000 2.270 28 L HA 0.384 4.725 4.340 0.001 0.000 0.286 28 L C -0.166 176.690 176.870 -0.023 0.000 1.059 28 L CA 0.335 55.178 54.840 0.005 0.000 0.839 28 L CB 0.124 42.210 42.059 0.045 0.000 1.221 28 L HN 0.230 nan 8.230 nan 0.000 0.431 29 L N 5.975 127.165 121.223 -0.055 0.000 3.034 29 L HA 0.398 4.739 4.340 0.001 0.000 0.245 29 L C -0.656 176.253 176.870 0.065 0.000 1.295 29 L CA -0.272 54.584 54.840 0.026 0.000 1.068 29 L CB 0.204 42.316 42.059 0.088 0.000 1.426 29 L HN 0.301 nan 8.230 nan 0.000 0.531 30 V N -0.859 119.051 119.914 -0.007 0.000 2.488 30 V HA 0.221 4.342 4.120 0.001 0.000 0.293 30 V C -0.059 175.970 176.094 -0.109 0.000 1.027 30 V CA -0.466 61.829 62.300 -0.010 0.000 0.862 30 V CB 2.082 33.846 31.823 -0.098 0.000 1.008 30 V HN 0.141 nan 8.190 nan 0.000 0.428 31 D N 2.809 123.097 120.400 -0.188 0.000 2.240 31 D HA 0.116 4.757 4.640 0.001 0.000 0.206 31 D C 0.885 176.969 176.300 -0.360 0.000 0.963 31 D CA 0.747 54.601 54.000 -0.244 0.000 0.863 31 D CB 0.874 41.527 40.800 -0.246 0.000 0.973 31 D HN 0.451 nan 8.370 nan 0.000 0.501 32 R N -0.005 120.145 120.500 -0.584 0.000 2.663 32 R HA 0.333 4.674 4.340 0.001 0.000 0.267 32 R C -1.794 174.216 176.300 -0.483 0.000 1.038 32 R CA -0.563 55.189 56.100 -0.580 0.000 0.886 32 R CB 1.701 31.540 30.300 -0.769 0.000 1.249 32 R HN -0.226 nan 8.270 nan 0.000 0.463 33 I N 3.447 123.802 120.570 -0.359 0.000 2.339 33 I HA 0.199 4.369 4.170 0.001 0.000 0.290 33 I C 1.264 177.287 176.117 -0.157 0.000 0.994 33 I CA -0.366 60.796 61.300 -0.230 0.000 1.191 33 I CB 1.490 39.363 38.000 -0.212 0.000 1.343 33 I HN 0.881 nan 8.210 nan 0.000 0.458 34 T N 1.526 116.033 114.554 -0.079 0.000 3.014 34 T HA 0.314 4.665 4.350 0.001 0.000 0.250 34 T C 0.481 175.162 174.700 -0.032 0.000 1.060 34 T CA 0.087 62.153 62.100 -0.057 0.000 1.040 34 T CB 0.488 69.358 68.868 0.003 0.000 0.971 34 T HN 0.600 nan 8.240 nan 0.000 0.497 35 E N -0.030 120.168 120.200 -0.004 0.000 2.372 35 E HA 0.679 5.030 4.350 0.001 0.000 0.279 35 E C -2.225 174.422 176.600 0.078 0.000 0.946 35 E CA -0.959 55.457 56.400 0.027 0.000 0.769 35 E CB 2.631 32.336 29.700 0.008 0.000 1.230 35 E HN 0.075 nan 8.360 nan 0.000 0.442 36 L N 1.512 122.804 121.223 0.114 0.000 2.611 36 L HA 0.293 4.634 4.340 0.001 0.000 0.260 36 L C -1.959 174.986 176.870 0.124 0.000 0.924 36 L CA 0.013 54.946 54.840 0.156 0.000 0.901 36 L CB 1.969 44.210 42.059 0.304 0.000 1.369 36 L HN 0.532 nan 8.230 nan 0.000 0.415 37 Q N 4.286 124.144 119.800 0.096 0.000 2.337 37 Q HA 0.659 5.000 4.340 0.001 0.000 0.260 37 Q C -0.352 175.688 176.000 0.068 0.000 0.982 37 Q CA -0.732 55.118 55.803 0.078 0.000 0.734 37 Q CB 2.080 30.858 28.738 0.067 0.000 1.272 37 Q HN 0.912 nan 8.270 nan 0.000 0.461 38 A N 2.639 125.495 122.820 0.060 0.000 2.608 38 A HA -0.139 4.182 4.320 0.001 0.000 0.239 38 A C 0.535 178.155 177.584 0.060 0.000 1.018 38 A CA 1.000 53.061 52.037 0.040 0.000 0.766 38 A CB -0.428 18.592 19.000 0.034 0.000 0.928 38 A HN 1.018 nan 8.150 nan 0.000 0.512 39 N N -0.028 118.718 118.700 0.077 0.000 2.690 39 N HA -0.236 4.504 4.740 0.001 0.000 0.249 39 N C 0.769 176.365 175.510 0.143 0.000 1.125 39 N CA 1.890 55.021 53.050 0.135 0.000 0.794 39 N CB -0.469 38.076 38.487 0.097 0.000 1.152 39 N HN 0.774 nan 8.380 nan 0.000 0.571 40 Q N -0.655 119.213 119.800 0.114 0.000 2.435 40 Q HA 0.278 4.619 4.340 0.001 0.000 0.180 40 Q C 0.447 176.507 176.000 0.101 0.000 0.699 40 Q CA 0.909 56.775 55.803 0.105 0.000 0.805 40 Q CB 0.478 29.265 28.738 0.081 0.000 1.157 40 Q HN 0.586 nan 8.270 nan 0.000 0.570 41 K N -0.530 119.920 120.400 0.083 0.000 2.522 41 K HA 0.732 5.053 4.320 0.001 0.000 0.275 41 K C -1.280 175.360 176.600 0.066 0.000 1.006 41 K CA -0.745 55.590 56.287 0.079 0.000 0.890 41 K CB 2.265 34.814 32.500 0.082 0.000 1.475 41 K HN 0.151 nan 8.250 nan 0.000 0.441 42 I N 1.116 121.718 120.570 0.055 0.000 2.752 42 I HA 0.416 4.586 4.170 0.001 0.000 0.295 42 I C -1.896 174.215 176.117 -0.011 0.000 1.219 42 I CA -1.009 60.314 61.300 0.039 0.000 1.030 42 I CB 2.363 40.393 38.000 0.050 0.000 1.259 42 I HN 0.512 nan 8.210 nan 0.000 0.423 43 V N 6.736 126.617 119.914 -0.054 0.000 2.444 43 V HA 0.926 5.047 4.120 0.001 0.000 0.294 43 V C -0.050 175.989 176.094 -0.091 0.000 1.022 43 V CA -0.218 61.975 62.300 -0.179 0.000 0.850 43 V CB 0.956 32.624 31.823 -0.258 0.000 0.992 43 V HN 0.862 nan 8.190 nan 0.000 0.426 44 A N 4.528 127.327 122.820 -0.036 0.000 2.564 44 A HA 1.067 5.388 4.320 0.001 0.000 0.288 44 A C -1.511 176.130 177.584 0.095 0.000 1.164 44 A CA -0.657 51.391 52.037 0.017 0.000 0.712 44 A CB 2.255 21.255 19.000 -0.001 0.000 1.303 44 A HN 1.440 nan 8.150 nan 0.000 0.418 45 Y N -1.184 119.059 120.300 -0.095 0.000 2.638 45 Y HA 0.809 5.360 4.550 0.002 0.000 0.335 45 Y C -0.959 174.843 175.900 -0.163 0.000 1.155 45 Y CA -1.006 56.944 58.100 -0.249 0.000 1.046 45 Y CB 1.537 39.864 38.460 -0.221 0.000 1.303 45 Y HN 0.733 nan 8.280 nan 0.000 0.460 46 K N 2.547 122.893 120.400 -0.090 0.000 2.507 46 K HA 0.408 4.729 4.320 0.001 0.000 0.251 46 K C -1.593 175.001 176.600 -0.011 0.000 0.943 46 K CA -0.738 55.510 56.287 -0.065 0.000 0.794 46 K CB 1.240 33.726 32.500 -0.022 0.000 1.188 46 K HN 0.868 nan 8.250 nan 0.000 0.428 47 N N 3.472 122.203 118.700 0.052 0.000 2.530 47 N HA 0.217 4.958 4.740 0.001 0.000 0.273 47 N C -0.447 175.034 175.510 -0.049 0.000 1.173 47 N CA -0.101 52.974 53.050 0.041 0.000 0.967 47 N CB 0.603 39.147 38.487 0.095 0.000 1.109 47 N HN 0.456 nan 8.380 nan 0.000 0.453 48 I N 0.976 121.509 120.570 -0.062 0.000 2.339 48 I HA 0.282 4.453 4.170 0.001 0.000 0.290 48 I C 0.776 176.951 176.117 0.097 0.000 0.994 48 I CA -0.299 60.977 61.300 -0.039 0.000 1.191 48 I CB 0.738 38.680 38.000 -0.096 0.000 1.343 48 I HN 0.285 nan 8.210 nan 0.000 0.458 49 T N 4.455 119.141 114.554 0.220 0.000 2.903 49 T HA 0.353 4.704 4.350 0.001 0.000 0.299 49 T C 0.567 175.472 174.700 0.341 0.000 1.093 49 T CA -0.403 61.827 62.100 0.215 0.000 1.002 49 T CB 1.037 70.007 68.868 0.169 0.000 1.127 49 T HN 0.358 nan 8.240 nan 0.000 0.488 50 F N 3.445 123.421 119.950 0.044 0.000 2.269 50 F HA 0.107 4.636 4.527 0.004 0.000 0.301 50 F C 1.785 177.738 175.800 0.255 0.000 1.082 50 F CA 1.379 59.376 58.000 -0.005 0.000 1.360 50 F CB -0.089 38.861 39.000 -0.082 0.000 1.041 50 F HN 0.687 nan 8.300 nan 0.000 0.512 51 N N 1.103 119.945 118.700 0.237 0.000 2.581 51 N HA -0.063 4.678 4.740 0.001 0.000 0.230 51 N C -0.799 174.787 175.510 0.126 0.000 1.310 51 N CA 0.050 53.191 53.050 0.151 0.000 0.886 51 N CB -0.296 38.287 38.487 0.160 0.000 1.205 51 N HN 0.463 nan 8.380 nan 0.000 0.488 52 E N -0.283 120.002 120.200 0.141 0.000 2.187 52 E HA 0.019 4.370 4.350 0.001 0.000 0.268 52 E C -0.199 176.355 176.600 -0.077 0.000 0.896 52 E CA -0.628 55.800 56.400 0.047 0.000 0.766 52 E CB 1.743 31.435 29.700 -0.014 0.000 1.142 52 E HN 0.098 nan 8.360 nan 0.000 0.408 53 D N 1.916 122.276 120.400 -0.066 0.000 2.158 53 D HA -0.170 4.471 4.640 0.001 0.000 0.197 53 D C 1.736 177.933 176.300 -0.172 0.000 0.995 53 D CA 1.476 55.428 54.000 -0.081 0.000 0.846 53 D CB 0.239 41.029 40.800 -0.016 0.000 0.941 53 D HN 0.349 nan 8.370 nan 0.000 0.456 54 V N -1.478 118.245 119.914 -0.318 0.000 2.469 54 V HA -0.220 3.901 4.120 0.001 0.000 0.251 54 V C 2.254 178.148 176.094 -0.333 0.000 1.064 54 V CA 1.417 63.478 62.300 -0.398 0.000 1.066 54 V CB -1.433 30.019 31.823 -0.618 0.000 0.667 54 V HN 0.131 nan 8.190 nan 0.000 0.461 55 F N 0.956 120.816 119.950 -0.150 0.000 2.365 55 F HA -0.056 4.473 4.527 0.004 0.000 0.300 55 F C 2.570 178.296 175.800 -0.123 0.000 1.090 55 F CA 1.198 59.108 58.000 -0.151 0.000 1.408 55 F CB -0.557 38.263 39.000 -0.299 0.000 1.060 55 F HN 0.176 nan 8.300 nan 0.000 0.534 56 N N 0.348 119.056 118.700 0.012 0.000 2.137 56 N HA -0.139 4.602 4.740 0.001 0.000 0.190 56 N C 1.852 177.397 175.510 0.058 0.000 1.017 56 N CA 1.599 54.665 53.050 0.027 0.000 0.859 56 N CB -0.472 38.014 38.487 -0.001 0.000 1.002 56 N HN 0.346 nan 8.380 nan 0.000 0.428 57 G N -2.232 106.586 108.800 0.030 0.000 3.596 57 G HA2 -0.004 3.957 3.960 0.001 0.000 0.274 57 G HA3 -0.004 3.957 3.960 0.001 0.000 0.274 57 G C -0.179 174.724 174.900 0.005 0.000 1.007 57 G CA -0.110 45.015 45.100 0.042 0.000 0.825 57 G HN 0.283 nan 8.290 nan 0.000 0.508 58 H N -0.165 118.795 119.070 -0.184 0.000 2.562 58 H HA 0.452 5.008 4.556 -0.001 0.000 0.230 58 H C -1.552 173.549 175.328 -0.378 0.000 1.415 58 H CA -0.555 55.109 56.048 -0.640 0.000 1.454 58 H CB -0.098 29.263 29.762 -0.668 0.000 1.716 58 H HN 0.035 nan 8.280 nan 0.000 0.538 59 F N 1.236 121.272 119.950 0.144 0.000 2.654 59 F HA 0.458 4.985 4.527 0.000 0.000 0.334 59 F C -1.985 173.868 175.800 0.090 0.000 1.078 59 F CA -2.631 55.382 58.000 0.022 0.000 0.986 59 F CB 0.887 39.834 39.000 -0.088 0.000 1.362 59 F HN 0.221 nan 8.300 nan 0.000 0.498 60 P HA 0.103 nan 4.420 nan 0.000 0.262 60 P C -0.179 177.226 177.300 0.175 0.000 1.199 60 P CA 0.780 63.995 63.100 0.191 0.000 0.763 60 P CB 0.192 31.975 31.700 0.138 0.000 0.790 61 N N 1.097 119.904 118.700 0.178 0.000 2.863 61 N HA -0.214 4.526 4.740 0.001 0.000 0.245 61 N C -0.015 175.569 175.510 0.124 0.000 1.001 61 N CA 1.315 54.442 53.050 0.129 0.000 0.901 61 N CB -0.884 37.651 38.487 0.079 0.000 1.124 61 N HN 0.506 nan 8.380 nan 0.000 0.582 62 K N 0.295 120.805 120.400 0.183 0.000 2.950 62 K HA 0.267 4.588 4.320 0.001 0.000 0.199 62 K C -2.958 173.791 176.600 0.248 0.000 1.144 62 K CA -1.265 55.131 56.287 0.181 0.000 0.983 62 K CB 1.289 33.890 32.500 0.168 0.000 1.187 62 K HN -0.207 nan 8.250 nan 0.000 0.595 63 P HA 0.039 nan 4.420 nan 0.000 0.261 63 P C -0.903 176.522 177.300 0.208 0.000 1.203 63 P CA 0.434 63.614 63.100 0.133 0.000 0.767 63 P CB 0.324 31.912 31.700 -0.187 0.000 0.785 64 I N 4.258 125.098 120.570 0.449 0.000 2.497 64 I HA 0.234 4.405 4.170 0.001 0.000 0.284 64 I C -0.132 176.284 176.117 0.498 0.000 1.060 64 I CA -1.027 60.542 61.300 0.449 0.000 1.071 64 I CB 1.235 39.476 38.000 0.402 0.000 1.216 64 I HN 0.170 nan 8.210 nan 0.000 0.442 65 F N 9.020 129.178 119.950 0.348 0.000 2.578 65 F HA 0.233 4.762 4.527 0.004 0.000 0.381 65 F C -1.890 173.789 175.800 -0.202 0.000 1.069 65 F CA -1.561 56.474 58.000 0.058 0.000 1.231 65 F CB 0.364 39.434 39.000 0.117 0.000 1.086 65 F HN 0.239 nan 8.300 nan 0.000 0.564 66 P HA 0.046 nan 4.420 nan 0.000 0.265 66 P C 0.550 177.522 177.300 -0.547 0.000 1.187 66 P CA 0.516 63.037 63.100 -0.965 0.000 0.766 66 P CB 0.714 31.775 31.700 -1.064 0.000 0.820 67 G N 2.092 110.595 108.800 -0.495 0.000 2.408 67 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 67 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 67 G C 1.326 176.112 174.900 -0.189 0.000 1.150 67 G CA 0.914 45.644 45.100 -0.617 0.000 0.776 67 G HN 0.488 nan 8.290 nan 0.000 0.542 68 V N -0.558 119.230 119.914 -0.211 0.000 2.407 68 V HA -0.038 4.082 4.120 0.001 0.000 0.248 68 V C 2.653 178.713 176.094 -0.057 0.000 1.055 68 V CA 1.379 63.638 62.300 -0.068 0.000 1.049 68 V CB -0.614 31.134 31.823 -0.125 0.000 0.662 68 V HN 0.314 nan 8.190 nan 0.000 0.455 69 L N -0.505 120.599 121.223 -0.199 0.000 2.201 69 L HA -0.031 4.310 4.340 0.001 0.000 0.212 69 L C 2.629 179.581 176.870 0.136 0.000 1.105 69 L CA 1.496 56.237 54.840 -0.165 0.000 0.775 69 L CB -0.474 41.229 42.059 -0.592 0.000 0.913 69 L HN 0.308 nan 8.230 nan 0.000 0.440 70 I N -0.933 119.787 120.570 0.250 0.000 2.252 70 I HA -0.228 3.942 4.170 0.001 0.000 0.245 70 I C 2.478 178.789 176.117 0.323 0.000 1.102 70 I CA 0.878 62.448 61.300 0.450 0.000 1.385 70 I CB -0.262 38.038 38.000 0.499 0.000 1.064 70 I HN 0.006 nan 8.210 nan 0.000 0.414 71 V N 0.957 121.035 119.914 0.273 0.000 2.295 71 V HA -0.301 3.820 4.120 0.001 0.000 0.246 71 V C 2.557 178.768 176.094 0.196 0.000 1.049 71 V CA 2.252 64.684 62.300 0.220 0.000 1.024 71 V CB -0.644 31.297 31.823 0.197 0.000 0.648 71 V HN 0.430 nan 8.190 nan 0.000 0.447 72 E N 0.969 121.273 120.200 0.174 0.000 2.070 72 E HA -0.183 4.168 4.350 0.001 0.000 0.197 72 E C 2.205 178.774 176.600 -0.051 0.000 1.004 72 E CA 1.895 58.392 56.400 0.162 0.000 0.805 72 E CB -0.932 28.830 29.700 0.102 0.000 0.744 72 E HN 0.479 nan 8.360 nan 0.000 0.451 73 G N 0.110 108.839 108.800 -0.118 0.000 2.440 73 G HA2 -0.282 3.679 3.960 0.001 0.000 0.218 73 G HA3 -0.282 3.679 3.960 0.001 0.000 0.218 73 G C 1.616 175.873 174.900 -1.071 0.000 1.154 73 G CA 1.240 46.016 45.100 -0.540 0.000 0.767 73 G HN 0.280 nan 8.290 nan 0.000 0.552 74 M N 0.735 119.924 119.600 -0.685 0.000 2.132 74 M HA 0.055 4.536 4.480 0.001 0.000 0.263 74 M C 3.067 179.209 176.300 -0.264 0.000 1.065 74 M CA 1.325 56.371 55.300 -0.423 0.000 1.122 74 M CB -0.239 32.336 32.600 -0.043 0.000 1.365 74 M HN 0.289 nan 8.290 nan 0.000 0.411 75 A N 0.055 122.773 122.820 -0.169 0.000 1.908 75 A HA -0.223 4.098 4.320 0.001 0.000 0.218 75 A C 2.017 179.435 177.584 -0.277 0.000 1.181 75 A CA 1.684 53.593 52.037 -0.214 0.000 0.627 75 A CB -0.733 18.103 19.000 -0.273 0.000 0.818 75 A HN 0.558 nan 8.150 nan 0.000 0.445 76 Q N -0.518 119.085 119.800 -0.327 0.000 2.167 76 Q HA -0.086 4.254 4.340 0.001 0.000 0.202 76 Q C 2.404 178.255 176.000 -0.249 0.000 0.970 76 Q CA 1.452 57.035 55.803 -0.368 0.000 0.855 76 Q CB -0.093 28.336 28.738 -0.515 0.000 0.911 76 Q HN 0.672 nan 8.270 nan 0.000 0.438 77 S N 0.033 115.567 115.700 -0.278 0.000 2.355 77 S HA -0.115 4.355 4.470 0.001 0.000 0.222 77 S C 1.893 176.445 174.600 -0.080 0.000 1.031 77 S CA 1.108 59.210 58.200 -0.163 0.000 0.993 77 S CB -0.514 62.583 63.200 -0.172 0.000 0.859 77 S HN 0.635 nan 8.310 nan 0.000 0.453 78 G N 1.314 110.043 108.800 -0.119 0.000 2.418 78 G HA2 -0.087 3.874 3.960 0.001 0.000 0.217 78 G HA3 -0.087 3.874 3.960 0.001 0.000 0.217 78 G C 1.476 176.264 174.900 -0.187 0.000 1.158 78 G CA 0.984 46.016 45.100 -0.114 0.000 0.771 78 G HN 0.559 nan 8.290 nan 0.000 0.545 79 G N 0.405 109.102 108.800 -0.172 0.000 2.469 79 G HA2 -0.268 3.693 3.960 0.001 0.000 0.219 79 G HA3 -0.268 3.693 3.960 0.001 0.000 0.219 79 G C 1.637 176.449 174.900 -0.148 0.000 1.150 79 G CA 0.976 45.972 45.100 -0.173 0.000 0.763 79 G HN 0.362 nan 8.290 nan 0.000 0.561 80 F N 0.690 120.519 119.950 -0.203 0.000 2.134 80 F HA -0.031 4.496 4.527 0.000 0.000 0.299 80 F C 2.352 178.033 175.800 -0.198 0.000 1.097 80 F CA 1.452 59.348 58.000 -0.174 0.000 1.264 80 F CB -0.215 38.673 39.000 -0.187 0.000 1.001 80 F HN 0.135 nan 8.300 nan 0.000 0.479 81 L N 0.677 121.850 121.223 -0.083 0.000 1.994 81 L HA -0.080 4.261 4.340 0.001 0.000 0.208 81 L C 2.475 179.008 176.870 -0.561 0.000 1.071 81 L CA 2.188 56.903 54.840 -0.209 0.000 0.745 81 L CB -1.455 40.517 42.059 -0.146 0.000 0.892 81 L HN 0.134 nan 8.230 nan 0.000 0.431 82 A N -0.901 121.393 122.820 -0.877 0.000 1.883 82 A HA -0.292 4.029 4.320 0.001 0.000 0.217 82 A C 2.318 179.355 177.584 -0.912 0.000 1.186 82 A CA 2.099 53.114 52.037 -1.703 0.000 0.624 82 A CB -1.324 16.571 19.000 -1.843 0.000 0.822 82 A HN 0.564 nan 8.150 nan 0.000 0.444 83 F N 1.782 121.379 119.950 -0.587 0.000 2.102 83 F HA -0.200 4.329 4.527 0.002 0.000 0.298 83 F C 2.781 178.435 175.800 -0.244 0.000 1.105 83 F CA 2.545 60.377 58.000 -0.280 0.000 1.239 83 F CB -0.496 38.352 39.000 -0.254 0.000 0.991 83 F HN 0.347 nan 8.300 nan 0.000 0.474 84 T N -3.062 111.315 114.554 -0.295 0.000 2.951 84 T HA -0.101 4.250 4.350 0.001 0.000 0.268 84 T C 2.078 176.644 174.700 -0.224 0.000 1.073 84 T CA 1.273 63.223 62.100 -0.250 0.000 1.134 84 T CB -0.652 68.018 68.868 -0.329 0.000 0.884 84 T HN 0.209 nan 8.240 nan 0.000 0.479 85 S N 1.140 116.673 115.700 -0.279 0.000 2.406 85 S HA 0.120 4.591 4.470 0.001 0.000 0.228 85 S C 1.740 176.210 174.600 -0.216 0.000 1.020 85 S CA 0.408 58.503 58.200 -0.175 0.000 0.965 85 S CB -0.380 62.751 63.200 -0.116 0.000 0.798 85 S HN 0.203 nan 8.310 nan 0.000 0.488 86 L N 0.249 121.233 121.223 -0.397 0.000 1.961 86 L HA 0.061 4.401 4.340 0.001 0.000 0.209 86 L C 1.685 178.124 176.870 -0.718 0.000 1.075 86 L CA 1.591 56.020 54.840 -0.686 0.000 0.749 86 L CB -0.753 40.575 42.059 -1.219 0.000 0.890 86 L HN 0.477 nan 8.230 nan 0.000 0.433 87 W N -0.704 120.311 121.300 -0.475 0.000 3.127 87 W HA 0.490 5.151 4.660 0.001 0.000 0.344 87 W C 1.028 177.411 176.519 -0.227 0.000 1.151 87 W CA 0.570 57.698 57.345 -0.361 0.000 1.765 87 W CB -0.779 28.389 29.460 -0.486 0.000 1.085 87 W HN 0.327 nan 8.180 nan 0.000 0.596 88 G N 1.832 110.613 108.800 -0.031 0.000 2.642 88 G HA2 -0.336 3.625 3.960 0.001 0.000 0.231 88 G HA3 -0.336 3.625 3.960 0.001 0.000 0.231 88 G C -0.861 174.135 174.900 0.161 0.000 1.338 88 G CA -0.441 44.703 45.100 0.073 0.000 0.883 88 G HN 0.088 nan 8.290 nan 0.000 0.570 89 F N 2.614 122.623 119.950 0.098 0.000 2.605 89 F HA 0.467 4.995 4.527 0.002 0.000 0.352 89 F C 0.448 176.343 175.800 0.159 0.000 1.236 89 F CA -0.330 57.750 58.000 0.134 0.000 1.267 89 F CB 0.231 39.343 39.000 0.187 0.000 1.632 89 F HN 0.321 nan 8.300 nan 0.000 0.639 90 D N 5.868 126.271 120.400 0.004 0.000 2.479 90 D HA 0.246 4.886 4.640 0.001 0.000 0.247 90 D C -1.919 174.297 176.300 -0.139 0.000 1.119 90 D CA -2.161 51.827 54.000 -0.020 0.000 0.922 90 D CB 1.499 42.333 40.800 0.057 0.000 1.014 90 D HN 0.190 nan 8.370 nan 0.000 0.510 91 P HA -0.162 nan 4.420 nan 0.000 0.216 91 P C 1.149 178.326 177.300 -0.204 0.000 1.153 91 P CA 0.974 63.882 63.100 -0.320 0.000 0.858 91 P CB 0.567 32.121 31.700 -0.242 0.000 0.789 92 E N -0.660 119.461 120.200 -0.132 0.000 2.110 92 E HA -0.150 4.201 4.350 0.001 0.000 0.193 92 E C 1.845 178.358 176.600 -0.146 0.000 0.988 92 E CA 1.082 57.414 56.400 -0.113 0.000 0.804 92 E CB -0.829 28.827 29.700 -0.073 0.000 0.745 92 E HN 0.194 nan 8.360 nan 0.000 0.458 93 I N -0.298 120.176 120.570 -0.160 0.000 2.333 93 I HA -0.161 4.010 4.170 0.001 0.000 0.246 93 I C 2.281 178.260 176.117 -0.231 0.000 1.106 93 I CA 0.832 61.978 61.300 -0.257 0.000 1.411 93 I CB -0.384 37.346 38.000 -0.450 0.000 1.082 93 I HN 0.122 nan 8.210 nan 0.000 0.420 94 A N 0.844 123.555 122.820 -0.180 0.000 2.024 94 A HA -0.258 4.063 4.320 0.001 0.000 0.220 94 A C 2.342 179.692 177.584 -0.390 0.000 1.164 94 A CA 1.675 53.375 52.037 -0.562 0.000 0.643 94 A CB -0.561 17.779 19.000 -1.100 0.000 0.806 94 A HN 0.334 nan 8.150 nan 0.000 0.451 95 K N -0.338 119.897 120.400 -0.274 0.000 2.089 95 K HA -0.193 4.128 4.320 0.001 0.000 0.210 95 K C 1.362 177.857 176.600 -0.174 0.000 1.048 95 K CA 1.935 58.102 56.287 -0.200 0.000 0.926 95 K CB -0.247 32.163 32.500 -0.150 0.000 0.714 95 K HN 0.642 nan 8.250 nan 0.000 0.448 96 T N -0.998 113.454 114.554 -0.170 0.000 3.223 96 T HA 0.225 4.575 4.350 0.001 0.000 0.259 96 T C -0.100 174.520 174.700 -0.133 0.000 1.015 96 T CA -0.608 61.411 62.100 -0.135 0.000 0.908 96 T CB 0.232 69.034 68.868 -0.110 0.000 1.054 96 T HN -0.081 nan 8.240 nan 0.000 0.567 97 K N 1.925 122.226 120.400 -0.164 0.000 2.166 97 K HA 0.743 5.063 4.320 0.001 0.000 0.245 97 K C 0.042 176.540 176.600 -0.170 0.000 0.967 97 K CA -0.898 55.312 56.287 -0.129 0.000 0.863 97 K CB 2.327 34.775 32.500 -0.086 0.000 1.107 97 K HN 0.480 nan 8.250 nan 0.000 0.436 98 I N -2.932 117.533 120.570 -0.175 0.000 3.174 98 I HA 0.603 4.773 4.170 0.001 0.000 0.313 98 I C -0.889 175.044 176.117 -0.307 0.000 1.155 98 I CA -1.362 59.756 61.300 -0.302 0.000 0.977 98 I CB 2.224 39.978 38.000 -0.409 0.000 1.248 98 I HN 0.061 nan 8.210 nan 0.000 0.453 99 V N 2.498 122.180 119.914 -0.387 0.000 2.525 99 V HA 0.435 4.555 4.120 0.001 0.000 0.299 99 V C -1.225 174.692 176.094 -0.296 0.000 1.034 99 V CA -0.374 61.778 62.300 -0.247 0.000 0.863 99 V CB 1.401 33.169 31.823 -0.091 0.000 0.999 99 V HN 0.543 nan 8.190 nan 0.000 0.423 100 Y N 3.209 123.516 120.300 0.012 0.000 2.387 100 Y HA 0.564 5.113 4.550 -0.002 0.000 0.330 100 Y C -0.025 175.906 175.900 0.052 0.000 1.133 100 Y CA -0.938 57.194 58.100 0.053 0.000 1.152 100 Y CB 1.301 39.801 38.460 0.067 0.000 1.215 100 Y HN 0.540 nan 8.280 nan 0.000 0.466 101 F N 2.784 122.865 119.950 0.218 0.000 2.412 101 F HA 0.184 4.711 4.527 0.001 0.000 0.348 101 F C 1.015 176.896 175.800 0.134 0.000 1.102 101 F CA 0.166 58.252 58.000 0.144 0.000 1.196 101 F CB 0.860 39.924 39.000 0.106 0.000 1.144 101 F HN 0.574 nan 8.300 nan 0.000 0.541 102 M N 1.243 121.055 119.600 0.354 0.000 2.858 102 M HA 0.122 4.603 4.480 0.001 0.000 0.255 102 M C -0.102 176.323 176.300 0.207 0.000 1.336 102 M CA 0.515 55.950 55.300 0.225 0.000 1.220 102 M CB 0.622 33.317 32.600 0.159 0.000 1.252 102 M HN 0.621 nan 8.290 nan 0.000 0.538 103 T N -0.810 113.898 114.554 0.257 0.000 2.932 103 T HA 0.664 5.015 4.350 0.001 0.000 0.318 103 T C -0.933 173.898 174.700 0.219 0.000 1.265 103 T CA -0.811 61.397 62.100 0.179 0.000 1.036 103 T CB 2.042 70.980 68.868 0.117 0.000 1.209 103 T HN 0.074 nan 8.240 nan 0.000 0.484 104 I N 1.691 122.326 120.570 0.109 0.000 2.509 104 I HA 0.576 4.747 4.170 0.001 0.000 0.293 104 I C -0.782 175.366 176.117 0.052 0.000 1.020 104 I CA -0.692 60.659 61.300 0.086 0.000 1.088 104 I CB 2.004 39.979 38.000 -0.042 0.000 1.267 104 I HN 0.704 nan 8.210 nan 0.000 0.430 105 D N 5.033 125.467 120.400 0.055 0.000 2.661 105 D HA 0.243 4.883 4.640 0.001 0.000 0.228 105 D C -0.855 175.453 176.300 0.015 0.000 1.210 105 D CA -0.607 53.413 54.000 0.033 0.000 0.826 105 D CB 2.528 43.352 40.800 0.040 0.000 1.542 105 D HN 0.427 nan 8.370 nan 0.000 0.447 106 K N 0.090 120.490 120.400 0.000 0.000 3.257 106 K HA -0.178 4.143 4.320 0.001 0.000 0.270 106 K C -0.122 176.445 176.600 -0.055 0.000 0.984 106 K CA 0.225 56.502 56.287 -0.017 0.000 0.739 106 K CB -1.377 31.121 32.500 -0.003 0.000 1.351 106 K HN 0.269 nan 8.250 nan 0.000 0.463 107 V N -0.497 119.360 119.914 -0.095 0.000 2.383 107 V HA 0.509 4.630 4.120 0.001 0.000 0.275 107 V C -0.188 175.724 176.094 -0.304 0.000 1.036 107 V CA -0.558 61.600 62.300 -0.237 0.000 0.889 107 V CB 1.316 32.962 31.823 -0.295 0.000 0.985 107 V HN 0.215 nan 8.190 nan 0.000 0.459 108 K N 5.888 126.087 120.400 -0.335 0.000 2.207 108 K HA 0.684 5.005 4.320 0.001 0.000 0.255 108 K C -1.202 175.138 176.600 -0.433 0.000 0.941 108 K CA -0.129 56.000 56.287 -0.264 0.000 0.825 108 K CB 1.940 34.384 32.500 -0.094 0.000 1.119 108 K HN 0.677 nan 8.250 nan 0.000 0.430 109 F N 1.965 121.951 119.950 0.060 0.000 2.427 109 F HA 0.408 4.936 4.527 0.002 0.000 0.346 109 F C 1.261 177.099 175.800 0.063 0.000 1.120 109 F CA -0.540 57.502 58.000 0.071 0.000 1.033 109 F CB 1.596 40.644 39.000 0.081 0.000 1.126 109 F HN 0.413 nan 8.300 nan 0.000 0.462 110 R N 2.362 122.977 120.500 0.193 0.000 2.250 110 R HA 0.432 4.773 4.340 0.001 0.000 0.194 110 R C -0.278 176.098 176.300 0.127 0.000 0.927 110 R CA 0.355 56.532 56.100 0.128 0.000 1.052 110 R CB 0.778 31.122 30.300 0.075 0.000 1.055 110 R HN 0.466 nan 8.270 nan 0.000 0.537 111 I N 2.622 123.282 120.570 0.149 0.000 2.607 111 I HA 0.297 4.467 4.170 0.001 0.000 0.290 111 I C -2.495 173.713 176.117 0.153 0.000 1.129 111 I CA -2.661 58.715 61.300 0.125 0.000 1.042 111 I CB 2.835 40.891 38.000 0.093 0.000 1.242 111 I HN -0.173 nan 8.210 nan 0.000 0.421 112 P HA 0.155 nan 4.420 nan 0.000 0.271 112 P C -0.770 176.624 177.300 0.156 0.000 1.216 112 P CA -0.159 63.035 63.100 0.156 0.000 0.776 112 P CB 1.364 33.152 31.700 0.146 0.000 0.881 113 V N 3.324 123.356 119.914 0.197 0.000 2.394 113 V HA 0.462 4.583 4.120 0.001 0.000 0.282 113 V C 0.930 177.162 176.094 0.230 0.000 1.031 113 V CA -0.041 62.374 62.300 0.192 0.000 0.881 113 V CB 1.175 33.134 31.823 0.226 0.000 0.982 113 V HN 0.873 nan 8.190 nan 0.000 0.451 114 T N 3.303 117.945 114.554 0.146 0.000 2.887 114 T HA 0.649 5.000 4.350 0.001 0.000 0.292 114 T C -3.097 171.627 174.700 0.039 0.000 1.087 114 T CA -2.627 59.537 62.100 0.106 0.000 1.009 114 T CB 2.169 71.065 68.868 0.047 0.000 1.203 114 T HN 0.323 nan 8.240 nan 0.000 0.518 115 P HA 0.304 nan 4.420 nan 0.000 0.264 115 P C 1.083 178.377 177.300 -0.011 0.000 1.183 115 P CA 1.698 64.766 63.100 -0.054 0.000 0.763 115 P CB 0.178 31.798 31.700 -0.133 0.000 0.807 116 G N 1.676 110.483 108.800 0.010 0.000 2.232 116 G HA2 -0.173 3.788 3.960 0.001 0.000 0.226 116 G HA3 -0.173 3.788 3.960 0.001 0.000 0.226 116 G C -0.019 174.874 174.900 -0.012 0.000 0.996 116 G CA -0.328 44.772 45.100 -0.000 0.000 0.626 116 G HN 0.498 nan 8.290 nan 0.000 0.509 117 D N 0.136 120.527 120.400 -0.015 0.000 2.339 117 D HA 0.504 5.145 4.640 0.001 0.000 0.245 117 D C 0.706 176.968 176.300 -0.064 0.000 1.115 117 D CA -0.127 53.852 54.000 -0.035 0.000 0.917 117 D CB 0.876 41.661 40.800 -0.025 0.000 1.192 117 D HN 0.369 nan 8.370 nan 0.000 0.428 118 R N 2.337 122.784 120.500 -0.088 0.000 2.332 118 R HA 0.247 4.587 4.340 0.001 0.000 0.306 118 R C -0.917 175.298 176.300 -0.142 0.000 1.117 118 R CA -0.792 55.234 56.100 -0.124 0.000 1.108 118 R CB -0.047 30.127 30.300 -0.209 0.000 1.126 118 R HN 0.203 nan 8.270 nan 0.000 0.548 119 L N 3.750 124.870 121.223 -0.173 0.000 2.515 119 L HA 0.147 4.488 4.340 0.001 0.000 0.281 119 L C -0.192 176.437 176.870 -0.401 0.000 1.131 119 L CA 0.682 55.367 54.840 -0.259 0.000 0.905 119 L CB 0.493 42.354 42.059 -0.331 0.000 1.246 119 L HN 0.556 nan 8.230 nan 0.000 0.463 120 E N 4.229 124.294 120.200 -0.226 0.000 2.194 120 E HA 0.157 4.507 4.350 0.001 0.000 0.284 120 E C -1.300 175.259 176.600 -0.069 0.000 1.035 120 E CA -0.459 55.856 56.400 -0.141 0.000 0.836 120 E CB 0.497 30.224 29.700 0.044 0.000 1.070 120 E HN 0.555 nan 8.360 nan 0.000 0.401 121 Y N 3.113 123.468 120.300 0.091 0.000 2.326 121 Y HA 0.226 4.777 4.550 0.001 0.000 0.337 121 Y C 0.229 176.121 175.900 -0.014 0.000 1.023 121 Y CA -0.720 57.428 58.100 0.079 0.000 1.143 121 Y CB 0.991 39.465 38.460 0.024 0.000 1.183 121 Y HN 0.421 nan 8.280 nan 0.000 0.485 122 H N 5.588 124.771 119.070 0.189 0.000 2.762 122 H HA 0.437 4.994 4.556 0.001 0.000 0.310 122 H C -1.087 174.304 175.328 0.106 0.000 1.004 122 H CA -0.524 55.595 56.048 0.118 0.000 1.267 122 H CB 1.344 31.154 29.762 0.081 0.000 1.437 122 H HN 0.574 nan 8.280 nan 0.000 0.498 123 L N 2.846 124.159 121.223 0.150 0.000 2.381 123 L HA 0.424 4.765 4.340 0.001 0.000 0.268 123 L C -0.127 176.805 176.870 0.104 0.000 0.997 123 L CA -0.608 54.301 54.840 0.116 0.000 0.818 123 L CB 2.654 44.758 42.059 0.075 0.000 1.310 123 L HN 0.494 nan 8.230 nan 0.000 0.416 124 E N 0.991 121.255 120.200 0.106 0.000 2.312 124 E HA 0.504 4.855 4.350 0.001 0.000 0.267 124 E C -1.390 175.284 176.600 0.123 0.000 0.894 124 E CA -0.918 55.546 56.400 0.106 0.000 0.773 124 E CB 3.060 32.818 29.700 0.097 0.000 1.241 124 E HN 0.178 nan 8.360 nan 0.000 0.432 125 V N 3.664 123.665 119.914 0.146 0.000 2.432 125 V HA 0.076 4.197 4.120 0.001 0.000 0.271 125 V C 0.972 177.149 176.094 0.140 0.000 1.046 125 V CA 0.075 62.491 62.300 0.194 0.000 0.945 125 V CB 0.657 32.641 31.823 0.268 0.000 0.992 125 V HN 0.701 nan 8.190 nan 0.000 0.471 126 L N 3.320 124.616 121.223 0.122 0.000 2.354 126 L HA 0.320 4.661 4.340 0.001 0.000 0.212 126 L C 0.897 177.796 176.870 0.048 0.000 1.091 126 L CA 0.716 55.602 54.840 0.077 0.000 0.828 126 L CB 0.124 42.224 42.059 0.067 0.000 0.973 126 L HN 0.698 nan 8.230 nan 0.000 0.461 127 K N -0.283 120.147 120.400 0.051 0.000 2.653 127 K HA 0.276 4.597 4.320 0.001 0.000 0.274 127 K C -1.821 174.731 176.600 -0.079 0.000 0.974 127 K CA -0.655 55.610 56.287 -0.036 0.000 0.868 127 K CB 1.392 33.859 32.500 -0.055 0.000 1.408 127 K HN 0.147 nan 8.250 nan 0.000 0.397 128 H N 0.756 119.603 119.070 -0.372 0.000 3.129 128 H HA 0.516 5.073 4.556 0.001 0.000 0.342 128 H C -1.848 173.123 175.328 -0.595 0.000 1.092 128 H CA -1.010 54.612 56.048 -0.710 0.000 1.310 128 H CB 1.431 30.240 29.762 -1.588 0.000 1.932 128 H HN 0.304 nan 8.280 nan 0.000 0.507 129 K N 3.412 123.507 120.400 -0.509 0.000 2.507 129 K HA 0.469 4.790 4.320 0.001 0.000 0.252 129 K C 0.923 177.385 176.600 -0.229 0.000 0.943 129 K CA -0.024 56.044 56.287 -0.365 0.000 0.808 129 K CB 1.872 34.230 32.500 -0.237 0.000 1.142 129 K HN 1.091 nan 8.250 nan 0.000 0.426 130 G N 3.414 112.111 108.800 -0.171 0.000 2.672 130 G HA2 -0.368 3.592 3.960 0.001 0.000 0.332 130 G HA3 -0.368 3.592 3.960 0.001 0.000 0.332 130 G C 0.771 175.677 174.900 0.009 0.000 1.213 130 G CA 0.721 45.779 45.100 -0.071 0.000 0.980 130 G HN 0.521 nan 8.290 nan 0.000 0.548 131 M N 0.702 120.349 119.600 0.079 0.000 2.502 131 M HA 0.388 4.869 4.480 0.001 0.000 0.243 131 M C 1.245 177.726 176.300 0.302 0.000 1.130 131 M CA 0.411 55.847 55.300 0.227 0.000 1.055 131 M CB -0.291 32.431 32.600 0.204 0.000 1.457 131 M HN 0.326 nan 8.290 nan 0.000 0.488 132 I N 0.100 120.743 120.570 0.122 0.000 2.325 132 I HA 0.123 4.294 4.170 0.001 0.000 0.291 132 I C -1.141 175.001 176.117 0.041 0.000 1.019 132 I CA -0.315 61.064 61.300 0.131 0.000 1.302 132 I CB 0.643 38.669 38.000 0.044 0.000 1.401 132 I HN 0.115 nan 8.210 nan 0.000 0.485 133 W N 5.313 126.641 121.300 0.046 0.000 2.600 133 W HA 0.402 5.063 4.660 0.001 0.000 0.325 133 W C -0.197 176.345 176.519 0.038 0.000 1.034 133 W CA -0.470 56.905 57.345 0.050 0.000 1.226 133 W CB 1.192 30.656 29.460 0.005 0.000 1.379 133 W HN 0.325 nan 8.180 nan 0.000 0.466 134 Q N 3.032 122.964 119.800 0.220 0.000 2.398 134 Q HA 0.460 4.801 4.340 0.001 0.000 0.251 134 Q C -0.734 175.369 176.000 0.171 0.000 0.999 134 Q CA -0.351 55.544 55.803 0.154 0.000 0.874 134 Q CB 1.748 30.538 28.738 0.085 0.000 1.215 134 Q HN 0.338 nan 8.270 nan 0.000 0.470 135 V N 1.163 121.169 119.914 0.154 0.000 2.881 135 V HA 0.894 5.014 4.120 0.001 0.000 0.316 135 V C 0.278 176.434 176.094 0.104 0.000 1.070 135 V CA -0.663 61.717 62.300 0.133 0.000 0.976 135 V CB 2.154 34.043 31.823 0.110 0.000 1.038 135 V HN 0.833 nan 8.190 nan 0.000 0.446 136 G N -0.204 108.653 108.800 0.096 0.000 2.720 136 G HA2 0.775 4.735 3.960 0.001 0.000 0.295 136 G HA3 0.775 4.735 3.960 0.001 0.000 0.295 136 G C -0.528 174.424 174.900 0.087 0.000 1.437 136 G CA 0.224 45.374 45.100 0.083 0.000 0.886 136 G HN 1.296 nan 8.290 nan 0.000 0.509 137 G N -0.857 107.993 108.800 0.083 0.000 2.452 137 G HA2 0.780 4.741 3.960 0.001 0.000 0.224 137 G HA3 0.780 4.741 3.960 0.001 0.000 0.224 137 G C -0.360 174.596 174.900 0.094 0.000 1.208 137 G CA 1.157 46.317 45.100 0.100 0.000 0.946 137 G HN 1.933 nan 8.290 nan 0.000 0.481 138 T N -2.467 112.168 114.554 0.136 0.000 2.841 138 T HA 0.879 5.230 4.350 0.001 0.000 0.296 138 T C -0.575 174.248 174.700 0.206 0.000 1.166 138 T CA 0.236 62.407 62.100 0.118 0.000 1.007 138 T CB 1.653 70.545 68.868 0.041 0.000 1.253 138 T HN 2.187 nan 8.240 nan 0.000 0.511 139 A N 0.821 123.746 122.820 0.175 0.000 2.331 139 A HA 0.784 5.105 4.320 0.001 0.000 0.320 139 A C -0.656 176.992 177.584 0.107 0.000 1.138 139 A CA -0.757 51.400 52.037 0.201 0.000 0.790 139 A CB 1.233 20.380 19.000 0.245 0.000 1.206 139 A HN 0.801 nan 8.150 nan 0.000 0.470 140 Q N 0.559 120.406 119.800 0.077 0.000 2.359 140 Q HA 0.621 4.962 4.340 0.001 0.000 0.274 140 Q C -1.522 174.478 176.000 -0.001 0.000 1.074 140 Q CA -0.768 55.050 55.803 0.025 0.000 0.810 140 Q CB 3.020 31.748 28.738 -0.017 0.000 1.342 140 Q HN 0.495 nan 8.270 nan 0.000 0.427 141 V N 2.056 121.966 119.914 -0.006 0.000 2.483 141 V HA 0.198 4.319 4.120 0.001 0.000 0.297 141 V C -0.400 175.679 176.094 -0.025 0.000 1.027 141 V CA -0.436 61.849 62.300 -0.024 0.000 0.855 141 V CB 1.581 33.398 31.823 -0.010 0.000 0.995 141 V HN 0.973 nan 8.190 nan 0.000 0.424 142 D N 4.436 124.812 120.400 -0.040 0.000 2.699 142 D HA -0.158 4.482 4.640 0.001 0.000 0.239 142 D C 1.264 177.547 176.300 -0.028 0.000 1.136 142 D CA 1.799 55.777 54.000 -0.036 0.000 0.668 142 D CB -1.009 39.774 40.800 -0.027 0.000 1.060 142 D HN 1.572 nan 8.370 nan 0.000 0.429 143 G N 0.022 108.805 108.800 -0.029 0.000 2.186 143 G HA2 -0.383 3.578 3.960 0.001 0.000 0.266 143 G HA3 -0.383 3.578 3.960 0.001 0.000 0.266 143 G C 0.355 175.231 174.900 -0.040 0.000 0.982 143 G CA 0.981 46.060 45.100 -0.035 0.000 0.670 143 G HN 0.634 nan 8.290 nan 0.000 0.533 144 K N -0.198 120.186 120.400 -0.027 0.000 2.221 144 K HA 0.552 4.873 4.320 0.001 0.000 0.258 144 K C 0.198 176.789 176.600 -0.014 0.000 0.944 144 K CA -1.003 55.272 56.287 -0.019 0.000 0.823 144 K CB 2.677 35.175 32.500 -0.004 0.000 1.113 144 K HN -0.026 nan 8.250 nan 0.000 0.431 145 V N 3.697 123.602 119.914 -0.016 0.000 2.409 145 V HA -0.051 4.070 4.120 0.001 0.000 0.270 145 V C 0.975 177.087 176.094 0.029 0.000 1.019 145 V CA 0.293 62.590 62.300 -0.004 0.000 1.066 145 V CB 0.854 32.669 31.823 -0.014 0.000 1.021 145 V HN 0.672 nan 8.190 nan 0.000 0.476 146 V N 4.696 124.643 119.914 0.054 0.000 3.471 146 V HA 0.541 4.662 4.120 0.001 0.000 0.258 146 V C 0.785 176.959 176.094 0.134 0.000 1.192 146 V CA 1.243 63.602 62.300 0.098 0.000 1.116 146 V CB 0.503 32.391 31.823 0.109 0.000 0.792 146 V HN 0.969 nan 8.190 nan 0.000 0.459 147 A N 0.309 123.183 122.820 0.090 0.000 2.594 147 A HA 0.680 5.001 4.320 0.001 0.000 0.296 147 A C -1.141 176.434 177.584 -0.015 0.000 1.056 147 A CA -0.639 51.416 52.037 0.030 0.000 0.693 147 A CB 1.126 20.205 19.000 0.132 0.000 1.278 147 A HN 0.340 nan 8.150 nan 0.000 0.408 148 E N 0.817 120.953 120.200 -0.108 0.000 2.293 148 E HA 0.835 5.186 4.350 0.001 0.000 0.270 148 E C -0.561 175.975 176.600 -0.106 0.000 0.879 148 E CA -0.784 55.577 56.400 -0.064 0.000 0.756 148 E CB 2.337 32.008 29.700 -0.047 0.000 1.208 148 E HN 1.891 nan 8.360 nan 0.000 0.428 149 A N 2.151 124.952 122.820 -0.032 0.000 2.597 149 A HA 0.498 4.819 4.320 0.001 0.000 0.292 149 A C -1.659 175.948 177.584 0.038 0.000 1.057 149 A CA -0.841 51.185 52.037 -0.020 0.000 0.674 149 A CB 1.708 20.693 19.000 -0.025 0.000 1.278 149 A HN 0.819 nan 8.150 nan 0.000 0.416 150 E N 0.396 120.626 120.200 0.051 0.000 2.293 150 E HA 0.760 5.111 4.350 0.001 0.000 0.270 150 E C -1.215 175.455 176.600 0.117 0.000 0.879 150 E CA -0.814 55.633 56.400 0.078 0.000 0.756 150 E CB 1.844 31.580 29.700 0.061 0.000 1.208 150 E HN 1.446 nan 8.360 nan 0.000 0.428 151 L N -0.504 120.805 121.223 0.143 0.000 2.469 151 L HA 0.660 5.000 4.340 0.001 0.000 0.256 151 L C -1.363 175.604 176.870 0.161 0.000 1.006 151 L CA -0.976 53.989 54.840 0.210 0.000 0.832 151 L CB 2.187 44.466 42.059 0.368 0.000 1.421 151 L HN 0.582 nan 8.230 nan 0.000 0.410 152 K N 1.410 121.919 120.400 0.182 0.000 2.358 152 K HA 0.910 5.231 4.320 0.001 0.000 0.260 152 K C -1.200 175.474 176.600 0.122 0.000 0.956 152 K CA -0.345 56.029 56.287 0.145 0.000 0.834 152 K CB 1.782 34.361 32.500 0.131 0.000 1.102 152 K HN 1.030 nan 8.250 nan 0.000 0.431 153 A N 3.999 126.867 122.820 0.080 0.000 2.387 153 A HA 0.756 5.077 4.320 0.001 0.000 0.303 153 A C -1.360 176.305 177.584 0.135 0.000 1.145 153 A CA -0.951 51.094 52.037 0.013 0.000 0.801 153 A CB 1.565 20.458 19.000 -0.178 0.000 1.342 153 A HN 0.801 nan 8.150 nan 0.000 0.440 154 M N 1.798 121.487 119.600 0.148 0.000 2.263 154 M HA 0.502 4.983 4.480 0.001 0.000 0.295 154 M C -1.801 174.620 176.300 0.201 0.000 1.028 154 M CA -0.660 54.768 55.300 0.213 0.000 0.921 154 M CB 0.997 33.735 32.600 0.230 0.000 1.601 154 M HN 0.530 nan 8.290 nan 0.000 0.440 155 I N 4.179 124.884 120.570 0.224 0.000 2.371 155 I HA 0.551 4.721 4.170 0.001 0.000 0.290 155 I C 0.053 176.311 176.117 0.236 0.000 1.028 155 I CA -0.092 61.336 61.300 0.213 0.000 1.345 155 I CB 0.656 38.836 38.000 0.300 0.000 1.407 155 I HN 0.832 nan 8.210 nan 0.000 0.501 156 A N 6.532 129.459 122.820 0.178 0.000 2.449 156 A HA 0.490 4.811 4.320 0.001 0.000 0.302 156 A C -0.299 177.351 177.584 0.111 0.000 1.048 156 A CA -0.701 51.453 52.037 0.194 0.000 0.708 156 A CB 1.601 20.799 19.000 0.330 0.000 1.274 156 A HN 0.605 nan 8.150 nan 0.000 0.410 157 E N 1.405 121.669 120.200 0.106 0.000 2.324 157 E HA 0.057 4.408 4.350 0.001 0.000 0.271 157 E C 0.014 176.634 176.600 0.034 0.000 1.028 157 E CA 0.015 56.439 56.400 0.041 0.000 0.890 157 E CB 0.553 30.276 29.700 0.038 0.000 1.004 157 E HN 0.564 nan 8.360 nan 0.000 0.431 158 R N 2.832 123.325 120.500 -0.012 0.000 2.570 158 R HA -0.012 4.329 4.340 0.001 0.000 0.277 158 R C 0.374 176.678 176.300 0.005 0.000 1.039 158 R CA 0.564 56.658 56.100 -0.010 0.000 1.065 158 R CB 0.422 30.692 30.300 -0.050 0.000 0.964 158 R HN 0.661 nan 8.270 nan 0.000 0.428 159 E N 0.000 120.215 120.200 0.024 0.000 2.725 159 E HA 0.000 4.351 4.350 0.001 0.000 0.291 159 E CA 0.000 56.412 56.400 0.020 0.000 0.976 159 E CB 0.000 29.717 29.700 0.028 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440