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 2pwm_1_D DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IEPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.327 177.300 0.046 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.672 31.700 -0.046 0.000 0.726 2 I N 0.502 121.087 120.570 0.025 0.000 2.465 2 I HA 0.622 4.793 4.170 0.002 0.000 0.291 2 I C -0.307 175.805 176.117 -0.008 0.000 1.014 2 I CA -1.046 60.273 61.300 0.032 0.000 1.093 2 I CB 2.200 40.227 38.000 0.045 0.000 1.267 2 I HN 0.156 nan 8.210 nan 0.000 0.431 3 V N 5.755 125.661 119.914 -0.014 0.000 3.130 3 V HA 0.371 4.492 4.120 0.002 0.000 0.310 3 V C -0.992 175.094 176.094 -0.013 0.000 1.158 3 V CA -0.418 61.869 62.300 -0.023 0.000 1.029 3 V CB 2.597 34.395 31.823 -0.042 0.000 1.057 3 V HN 0.813 nan 8.190 nan 0.000 0.436 4 Q N 3.163 122.954 119.800 -0.014 0.000 2.296 4 Q HA 0.325 4.666 4.340 0.002 0.000 0.257 4 Q C -0.280 175.712 176.000 -0.013 0.000 0.942 4 Q CA -0.577 55.220 55.803 -0.011 0.000 0.939 4 Q CB 1.004 29.735 28.738 -0.011 0.000 1.198 4 Q HN 0.910 nan 8.270 nan 0.000 0.429 5 N N 2.832 121.526 118.700 -0.010 0.000 2.327 5 N HA 0.005 4.746 4.740 0.002 0.000 0.257 5 N C 0.682 176.187 175.510 -0.010 0.000 1.281 5 N CA -0.173 52.871 53.050 -0.010 0.000 0.942 5 N CB 0.384 38.867 38.487 -0.008 0.000 1.199 5 N HN 0.671 nan 8.380 nan 0.000 0.532 6 L N -1.478 119.740 121.223 -0.009 0.000 2.450 6 L HA -0.107 4.234 4.340 0.002 0.000 0.224 6 L C 1.308 178.174 176.870 -0.008 0.000 1.149 6 L CA 1.099 55.934 54.840 -0.008 0.000 0.816 6 L CB -0.410 41.644 42.059 -0.008 0.000 0.932 6 L HN 0.535 nan 8.230 nan 0.000 0.449 7 Q N -0.441 119.355 119.800 -0.007 0.000 2.360 7 Q HA 0.166 4.507 4.340 0.002 0.000 0.202 7 Q C 1.470 177.466 176.000 -0.007 0.000 0.915 7 Q CA 0.706 56.505 55.803 -0.007 0.000 0.943 7 Q CB 0.632 29.366 28.738 -0.007 0.000 1.064 7 Q HN 0.412 nan 8.270 nan 0.000 0.511 8 G N -0.563 108.233 108.800 -0.007 0.000 2.157 8 G HA2 -0.220 3.741 3.960 0.002 0.000 0.239 8 G HA3 -0.220 3.741 3.960 0.002 0.000 0.239 8 G C -0.077 174.819 174.900 -0.007 0.000 0.982 8 G CA -0.228 44.867 45.100 -0.008 0.000 0.650 8 G HN 0.170 nan 8.290 nan 0.000 0.527 9 Q N -0.030 119.766 119.800 -0.007 0.000 2.214 9 Q HA 0.614 4.955 4.340 0.002 0.000 0.251 9 Q C 0.555 176.552 176.000 -0.005 0.000 0.936 9 Q CA -0.482 55.317 55.803 -0.006 0.000 0.894 9 Q CB 1.014 29.748 28.738 -0.007 0.000 1.252 9 Q HN 0.277 nan 8.270 nan 0.000 0.448 10 M N 2.497 122.095 119.600 -0.002 0.000 2.120 10 M HA 0.301 4.782 4.480 0.002 0.000 0.354 10 M C -0.064 176.241 176.300 0.009 0.000 1.287 10 M CA -0.460 54.842 55.300 0.003 0.000 1.103 10 M CB 0.103 32.707 32.600 0.006 0.000 1.623 10 M HN 0.451 nan 8.290 nan 0.000 0.471 11 V N 0.789 120.713 119.914 0.016 0.000 3.078 11 V HA 0.604 4.725 4.120 0.002 0.000 0.311 11 V C -0.806 175.327 176.094 0.065 0.000 1.138 11 V CA -1.024 61.295 62.300 0.033 0.000 1.007 11 V CB 1.997 33.830 31.823 0.016 0.000 1.045 11 V HN 0.866 nan 8.190 nan 0.000 0.432 12 H N 1.538 120.596 119.070 -0.021 0.000 2.562 12 H HA 0.601 5.158 4.556 0.002 0.000 0.352 12 H C -0.342 174.977 175.328 -0.016 0.000 1.125 12 H CA 0.428 56.465 56.048 -0.018 0.000 1.379 12 H CB 1.320 31.072 29.762 -0.018 0.000 1.464 12 H HN 0.908 nan 8.280 nan 0.000 0.563 13 Q N 3.054 122.486 119.800 -0.613 0.000 2.321 13 Q HA 0.567 4.908 4.340 0.002 0.000 0.270 13 Q C -1.072 174.444 176.000 -0.807 0.000 1.032 13 Q CA -1.234 54.267 55.803 -0.504 0.000 0.784 13 Q CB 1.568 30.154 28.738 -0.254 0.000 1.264 13 Q HN 0.918 nan 8.270 nan 0.000 0.448 14 A N 4.000 126.540 122.820 -0.467 0.000 2.498 14 A HA 0.076 4.397 4.320 0.002 0.000 0.239 14 A C 0.327 177.826 177.584 -0.142 0.000 1.068 14 A CA -0.354 51.549 52.037 -0.223 0.000 0.766 14 A CB 0.120 19.103 19.000 -0.029 0.000 1.003 14 A HN 0.810 nan 8.150 nan 0.000 0.497 15 I N 2.784 123.328 120.570 -0.043 0.000 2.906 15 I HA -0.019 4.152 4.170 0.002 0.000 0.302 15 I C 0.954 177.056 176.117 -0.025 0.000 1.220 15 I CA 0.921 62.202 61.300 -0.031 0.000 1.441 15 I CB -0.190 37.805 38.000 -0.008 0.000 1.336 15 I HN 0.836 nan 8.210 nan 0.000 0.565 16 S N 8.338 124.019 115.700 -0.032 0.000 2.585 16 S HA 0.315 4.786 4.470 0.002 0.000 0.273 16 S C -1.650 172.953 174.600 0.004 0.000 1.339 16 S CA -0.879 57.309 58.200 -0.020 0.000 1.028 16 S CB 0.903 64.087 63.200 -0.026 0.000 0.906 16 S HN 0.576 nan 8.310 nan 0.000 0.528 17 P HA -0.135 nan 4.420 nan 0.000 0.216 17 P C 1.470 178.785 177.300 0.025 0.000 1.154 17 P CA 1.427 64.539 63.100 0.020 0.000 0.865 17 P CB 0.046 31.753 31.700 0.012 0.000 0.789 18 R N -1.401 119.107 120.500 0.015 0.000 2.092 18 R HA -0.050 4.291 4.340 0.002 0.000 0.231 18 R C 2.258 178.576 176.300 0.030 0.000 1.119 18 R CA 1.725 57.835 56.100 0.017 0.000 0.970 18 R CB -1.055 29.248 30.300 0.005 0.000 0.864 18 R HN 0.197 nan 8.270 nan 0.000 0.440 19 T N 1.372 115.940 114.554 0.024 0.000 2.737 19 T HA -0.069 4.282 4.350 0.002 0.000 0.265 19 T C 1.822 176.576 174.700 0.090 0.000 1.038 19 T CA 0.931 63.049 62.100 0.031 0.000 1.144 19 T CB -0.097 68.766 68.868 -0.009 0.000 0.866 19 T HN 0.112 nan 8.240 nan 0.000 0.434 20 L N 1.091 122.370 121.223 0.094 0.000 2.046 20 L HA -0.132 4.209 4.340 0.002 0.000 0.208 20 L C 2.630 179.601 176.870 0.167 0.000 1.077 20 L CA 1.284 56.222 54.840 0.164 0.000 0.747 20 L CB -0.572 41.560 42.059 0.122 0.000 0.896 20 L HN 0.297 nan 8.230 nan 0.000 0.432 21 N N 0.257 119.015 118.700 0.096 0.000 2.061 21 N HA -0.217 4.524 4.740 0.002 0.000 0.193 21 N C 1.737 177.285 175.510 0.064 0.000 1.030 21 N CA 1.878 54.966 53.050 0.063 0.000 0.856 21 N CB -0.076 38.434 38.487 0.038 0.000 1.023 21 N HN 0.307 nan 8.380 nan 0.000 0.424 22 A N 0.016 122.887 122.820 0.085 0.000 1.898 22 A HA -0.137 4.184 4.320 0.002 0.000 0.216 22 A C 2.180 179.851 177.584 0.146 0.000 1.181 22 A CA 1.195 53.283 52.037 0.085 0.000 0.620 22 A CB -1.395 17.653 19.000 0.080 0.000 0.819 22 A HN 0.713 nan 8.150 nan 0.000 0.442 23 W N 0.809 122.103 121.300 -0.011 0.000 2.335 23 W HA -0.221 4.440 4.660 0.002 0.000 0.311 23 W C 1.708 178.218 176.519 -0.016 0.000 1.213 23 W CA 2.057 59.402 57.345 -0.000 0.000 1.274 23 W CB -0.161 29.315 29.460 0.027 0.000 1.148 23 W HN 0.197 nan 8.180 nan 0.000 0.498 24 V N 1.575 121.408 119.914 -0.135 0.000 2.332 24 V HA -0.331 3.790 4.120 0.002 0.000 0.248 24 V C 2.340 178.284 176.094 -0.249 0.000 1.055 24 V CA 2.372 64.515 62.300 -0.262 0.000 1.038 24 V CB -0.894 30.882 31.823 -0.079 0.000 0.651 24 V HN 0.158 nan 8.190 nan 0.000 0.450 25 K N -0.511 119.805 120.400 -0.140 0.000 2.097 25 K HA -0.104 4.217 4.320 0.002 0.000 0.205 25 K C 2.068 178.568 176.600 -0.168 0.000 1.050 25 K CA 1.190 57.405 56.287 -0.120 0.000 0.938 25 K CB -0.324 32.143 32.500 -0.055 0.000 0.718 25 K HN 0.319 nan 8.250 nan 0.000 0.442 26 V N 0.924 120.724 119.914 -0.190 0.000 2.295 26 V HA -0.226 3.895 4.120 0.002 0.000 0.246 26 V C 2.208 178.060 176.094 -0.403 0.000 1.049 26 V CA 1.544 63.714 62.300 -0.217 0.000 1.024 26 V CB -0.250 31.513 31.823 -0.100 0.000 0.648 26 V HN 0.085 nan 8.190 nan 0.000 0.447 27 V N -0.434 119.090 119.914 -0.649 0.000 2.427 27 V HA -0.183 3.938 4.120 0.002 0.000 0.248 27 V C 2.562 178.371 176.094 -0.474 0.000 1.051 27 V CA 1.639 63.465 62.300 -0.790 0.000 1.048 27 V CB -0.618 30.595 31.823 -1.017 0.000 0.666 27 V HN 0.545 nan 8.190 nan 0.000 0.456 28 E N -0.030 119.982 120.200 -0.314 0.000 2.110 28 E HA -0.244 4.107 4.350 0.002 0.000 0.193 28 E C 2.207 178.717 176.600 -0.150 0.000 0.988 28 E CA 1.524 57.819 56.400 -0.176 0.000 0.804 28 E CB 0.002 29.626 29.700 -0.126 0.000 0.745 28 E HN 0.767 nan 8.360 nan 0.000 0.458 29 E N 0.177 120.275 120.200 -0.171 0.000 2.102 29 E HA -0.073 4.278 4.350 0.002 0.000 0.190 29 E C 1.379 177.890 176.600 -0.148 0.000 0.971 29 E CA 0.525 56.848 56.400 -0.128 0.000 0.821 29 E CB 0.338 29.976 29.700 -0.104 0.000 0.777 29 E HN -0.084 nan 8.360 nan 0.000 0.460 30 K N 0.191 120.454 120.400 -0.228 0.000 2.353 30 K HA 0.243 4.564 4.320 0.002 0.000 0.195 30 K C 0.921 177.293 176.600 -0.380 0.000 1.031 30 K CA 0.545 56.691 56.287 -0.235 0.000 1.079 30 K CB 0.900 33.274 32.500 -0.211 0.000 0.857 30 K HN 0.221 nan 8.250 nan 0.000 0.535 31 A N 1.644 124.145 122.820 -0.532 0.000 5.481 31 A HA -0.290 4.031 4.320 0.002 0.000 0.318 31 A C 0.303 177.071 177.584 -1.360 0.000 1.837 31 A CA 1.603 53.093 52.037 -0.912 0.000 0.717 31 A CB -1.615 17.067 19.000 -0.531 0.000 1.349 31 A HN 0.276 nan 8.150 nan 0.000 0.388 32 F N 1.457 120.680 119.950 -1.212 0.000 2.923 32 F HA 0.399 4.927 4.527 0.001 0.000 0.314 32 F C 1.418 176.974 175.800 -0.405 0.000 1.196 32 F CA 0.494 58.017 58.000 -0.796 0.000 1.320 32 F CB 0.228 38.805 39.000 -0.704 0.000 0.953 32 F HN 0.704 nan 8.300 nan 0.000 0.505 33 S N -0.538 115.042 115.700 -0.199 0.000 2.580 33 S HA 0.126 4.597 4.470 0.002 0.000 0.266 33 S C -1.586 173.034 174.600 0.034 0.000 1.354 33 S CA -0.888 57.324 58.200 0.021 0.000 1.008 33 S CB 0.833 64.038 63.200 0.009 0.000 0.898 33 S HN 0.014 nan 8.310 nan 0.000 0.555 34 P HA -0.144 nan 4.420 nan 0.000 0.217 34 P C 1.046 178.377 177.300 0.052 0.000 1.151 34 P CA 1.513 64.652 63.100 0.065 0.000 0.849 34 P CB -0.080 31.655 31.700 0.059 0.000 0.787 35 E N -0.894 119.323 120.200 0.029 0.000 2.333 35 E HA -0.109 4.242 4.350 0.002 0.000 0.198 35 E C 1.905 178.526 176.600 0.036 0.000 1.007 35 E CA 0.428 56.843 56.400 0.025 0.000 0.845 35 E CB -0.609 29.093 29.700 0.003 0.000 0.766 35 E HN 0.096 nan 8.360 nan 0.000 0.507 36 V N 1.228 121.155 119.914 0.021 0.000 2.515 36 V HA -0.231 3.890 4.120 0.002 0.000 0.250 36 V C 1.912 178.127 176.094 0.201 0.000 1.058 36 V CA 1.323 63.662 62.300 0.065 0.000 1.064 36 V CB -0.193 31.598 31.823 -0.054 0.000 0.675 36 V HN 0.249 nan 8.190 nan 0.000 0.461 37 I N 0.728 121.399 120.570 0.169 0.000 2.127 37 I HA -0.145 4.026 4.170 0.002 0.000 0.241 37 I C -0.015 176.225 176.117 0.205 0.000 1.075 37 I CA 1.775 63.200 61.300 0.208 0.000 1.334 37 I CB -1.772 36.315 38.000 0.146 0.000 1.040 37 I HN 0.365 nan 8.210 nan 0.000 0.405 38 P HA -0.173 nan 4.420 nan 0.000 0.216 38 P C 1.811 179.163 177.300 0.086 0.000 1.150 38 P CA 1.596 64.750 63.100 0.089 0.000 0.837 38 P CB -0.131 31.605 31.700 0.060 0.000 0.786 39 M N -1.899 117.777 119.600 0.126 0.000 2.077 39 M HA -0.104 4.377 4.480 0.002 0.000 0.261 39 M C 2.186 178.583 176.300 0.162 0.000 1.070 39 M CA 1.538 56.922 55.300 0.141 0.000 1.125 39 M CB -1.899 30.805 32.600 0.175 0.000 1.339 39 M HN -0.087 nan 8.290 nan 0.000 0.409 40 F N 1.252 121.288 119.950 0.142 0.000 2.063 40 F HA -0.312 4.215 4.527 0.000 0.000 0.298 40 F C 2.892 178.617 175.800 -0.125 0.000 1.109 40 F CA 2.344 60.308 58.000 -0.060 0.000 1.212 40 F CB -0.833 38.157 39.000 -0.018 0.000 0.973 40 F HN 0.216 nan 8.300 nan 0.000 0.480 41 S N -0.044 115.578 115.700 -0.131 0.000 2.365 41 S HA -0.249 4.222 4.470 0.002 0.000 0.225 41 S C 2.247 176.690 174.600 -0.263 0.000 1.039 41 S CA 1.688 59.759 58.200 -0.216 0.000 1.033 41 S CB -0.967 62.230 63.200 -0.006 0.000 0.887 41 S HN 0.600 nan 8.310 nan 0.000 0.447 42 A N 1.171 123.894 122.820 -0.162 0.000 1.872 42 A HA 0.157 4.478 4.320 0.002 0.000 0.214 42 A C 2.246 179.722 177.584 -0.181 0.000 1.187 42 A CA 1.322 53.280 52.037 -0.132 0.000 0.614 42 A CB -0.804 18.161 19.000 -0.059 0.000 0.826 42 A HN 0.571 nan 8.150 nan 0.000 0.442 43 L N 0.626 121.725 121.223 -0.207 0.000 2.191 43 L HA -0.129 4.212 4.340 0.002 0.000 0.212 43 L C 2.475 179.137 176.870 -0.346 0.000 1.103 43 L CA 1.457 56.168 54.840 -0.215 0.000 0.769 43 L CB -0.311 41.677 42.059 -0.119 0.000 0.908 43 L HN 0.572 nan 8.230 nan 0.000 0.438 44 S N -1.616 113.745 115.700 -0.565 0.000 2.575 44 S HA -0.015 4.456 4.470 0.002 0.000 0.215 44 S C 0.646 175.025 174.600 -0.369 0.000 0.966 44 S CA -0.480 57.371 58.200 -0.581 0.000 0.911 44 S CB -0.341 62.241 63.200 -1.030 0.000 0.780 44 S HN 0.387 nan 8.310 nan 0.000 0.514 45 E N 1.330 121.362 120.200 -0.280 0.000 2.465 45 E HA 0.315 4.666 4.350 0.002 0.000 0.260 45 E C 1.228 177.746 176.600 -0.137 0.000 0.980 45 E CA 0.836 57.127 56.400 -0.183 0.000 0.927 45 E CB -0.391 29.228 29.700 -0.135 0.000 0.934 45 E HN 0.498 nan 8.360 nan 0.000 0.459 46 G N 2.577 111.312 108.800 -0.107 0.000 2.168 46 G HA2 -0.344 3.617 3.960 0.002 0.000 0.263 46 G HA3 -0.344 3.617 3.960 0.002 0.000 0.263 46 G C 0.305 175.171 174.900 -0.056 0.000 0.977 46 G CA 0.155 45.214 45.100 -0.069 0.000 0.659 46 G HN 0.897 nan 8.290 nan 0.000 0.533 47 A N 0.684 123.449 122.820 -0.091 0.000 2.477 47 A HA 0.647 4.968 4.320 0.002 0.000 0.246 47 A C 1.115 178.687 177.584 -0.020 0.000 1.078 47 A CA 1.110 53.109 52.037 -0.062 0.000 0.770 47 A CB 0.151 19.071 19.000 -0.133 0.000 1.011 47 A HN 1.734 nan 8.150 nan 0.000 0.494 48 T N 0.774 115.346 114.554 0.029 0.000 2.828 48 T HA 0.353 4.704 4.350 0.002 0.000 0.290 48 T C -1.918 172.801 174.700 0.033 0.000 1.019 48 T CA -1.187 60.920 62.100 0.012 0.000 1.031 48 T CB 0.496 69.336 68.868 -0.047 0.000 1.001 48 T HN 0.330 nan 8.240 nan 0.000 0.531 49 P HA -0.182 nan 4.420 nan 0.000 0.216 49 P C 1.835 179.214 177.300 0.131 0.000 1.153 49 P CA 1.274 64.473 63.100 0.166 0.000 0.858 49 P CB -0.003 31.696 31.700 -0.002 0.000 0.789 50 Q N -0.026 119.787 119.800 0.022 0.000 2.077 50 Q HA -0.241 4.100 4.340 0.002 0.000 0.206 50 Q C 1.491 177.521 176.000 0.050 0.000 0.989 50 Q CA 2.062 57.868 55.803 0.006 0.000 0.853 50 Q CB -0.586 28.092 28.738 -0.100 0.000 0.907 50 Q HN 0.207 nan 8.270 nan 0.000 0.418 51 D N 0.499 120.931 120.400 0.053 0.000 2.117 51 D HA -0.137 4.504 4.640 0.002 0.000 0.198 51 D C 2.147 178.459 176.300 0.020 0.000 0.982 51 D CA 1.009 55.046 54.000 0.061 0.000 0.828 51 D CB -0.197 40.640 40.800 0.063 0.000 0.967 51 D HN 0.339 nan 8.370 nan 0.000 0.464 52 L N 0.823 122.056 121.223 0.018 0.000 2.042 52 L HA -0.207 4.134 4.340 0.002 0.000 0.210 52 L C 2.015 178.906 176.870 0.035 0.000 1.076 52 L CA 1.237 56.064 54.840 -0.022 0.000 0.749 52 L CB -0.555 41.446 42.059 -0.098 0.000 0.893 52 L HN 0.018 nan 8.230 nan 0.000 0.432 53 N N -1.223 117.555 118.700 0.131 0.000 2.223 53 N HA -0.160 4.581 4.740 0.002 0.000 0.185 53 N C 1.630 177.207 175.510 0.112 0.000 1.016 53 N CA 1.532 54.669 53.050 0.145 0.000 0.863 53 N CB -0.051 38.538 38.487 0.170 0.000 0.983 53 N HN 0.281 nan 8.380 nan 0.000 0.429 54 T N 0.976 115.586 114.554 0.094 0.000 2.746 54 T HA -0.092 4.259 4.350 0.002 0.000 0.267 54 T C 1.914 176.694 174.700 0.134 0.000 1.039 54 T CA 1.022 63.183 62.100 0.102 0.000 1.142 54 T CB -0.126 68.792 68.868 0.085 0.000 0.866 54 T HN 0.219 nan 8.240 nan 0.000 0.444 55 M N 0.600 120.246 119.600 0.077 0.000 2.080 55 M HA -0.019 4.462 4.480 0.002 0.000 0.260 55 M C 2.245 178.747 176.300 0.337 0.000 1.068 55 M CA 1.610 56.959 55.300 0.081 0.000 1.109 55 M CB -0.679 31.728 32.600 -0.321 0.000 1.342 55 M HN 0.174 nan 8.290 nan 0.000 0.405 56 L N -0.198 121.146 121.223 0.201 0.000 2.191 56 L HA -0.201 4.140 4.340 0.002 0.000 0.212 56 L C 1.006 178.011 176.870 0.224 0.000 1.103 56 L CA 1.170 56.138 54.840 0.214 0.000 0.769 56 L CB -0.700 41.417 42.059 0.096 0.000 0.908 56 L HN 0.395 nan 8.230 nan 0.000 0.438 57 N N -1.543 117.275 118.700 0.196 0.000 2.268 57 N HA -0.030 4.711 4.740 0.002 0.000 0.204 57 N C 1.052 176.662 175.510 0.166 0.000 1.124 57 N CA 0.419 53.566 53.050 0.161 0.000 0.838 57 N CB 0.427 38.988 38.487 0.123 0.000 0.994 57 N HN 0.235 nan 8.380 nan 0.000 0.489 58 T N -3.411 111.279 114.554 0.228 0.000 3.069 58 T HA 0.194 4.545 4.350 0.002 0.000 0.252 58 T C 0.469 175.253 174.700 0.140 0.000 1.053 58 T CA -0.226 61.988 62.100 0.190 0.000 0.964 58 T CB -0.008 69.008 68.868 0.245 0.000 1.005 58 T HN -0.230 nan 8.240 nan 0.000 0.532 59 V N 2.684 122.705 119.914 0.178 0.000 2.439 59 V HA 0.513 4.634 4.120 0.002 0.000 0.271 59 V C 1.156 177.330 176.094 0.134 0.000 1.040 59 V CA -0.615 61.767 62.300 0.136 0.000 1.002 59 V CB 0.292 32.281 31.823 0.276 0.000 1.000 59 V HN 0.583 nan 8.190 nan 0.000 0.477 60 G N 3.871 112.723 108.800 0.086 0.000 2.351 60 G HA2 0.527 4.488 3.960 0.002 0.000 0.287 60 G HA3 0.527 4.488 3.960 0.002 0.000 0.287 60 G C 0.630 175.591 174.900 0.101 0.000 1.159 60 G CA 0.611 45.752 45.100 0.068 0.000 0.929 60 G HN 1.410 nan 8.290 nan 0.000 0.435 61 G N 2.626 111.457 108.800 0.051 0.000 2.525 61 G HA2 -0.200 3.761 3.960 0.002 0.000 0.248 61 G HA3 -0.200 3.761 3.960 0.002 0.000 0.248 61 G C 0.388 175.334 174.900 0.077 0.000 1.238 61 G CA 0.064 45.143 45.100 -0.035 0.000 0.926 61 G HN 1.738 nan 8.290 nan 0.000 0.574 62 H N 0.242 119.396 119.070 0.141 0.000 2.626 62 H HA -0.156 4.401 4.556 0.002 0.000 0.317 62 H C 1.981 177.377 175.328 0.114 0.000 1.140 62 H CA 1.332 57.501 56.048 0.202 0.000 1.134 62 H CB -1.117 28.857 29.762 0.354 0.000 1.486 62 H HN 0.614 nan 8.280 nan 0.000 0.417 63 Q N -0.062 119.808 119.800 0.118 0.000 2.079 63 Q HA -0.030 4.311 4.340 0.002 0.000 0.200 63 Q C 2.545 178.583 176.000 0.063 0.000 0.974 63 Q CA 1.338 57.187 55.803 0.077 0.000 0.840 63 Q CB -0.120 28.643 28.738 0.042 0.000 0.898 63 Q HN 0.652 nan 8.270 nan 0.000 0.430 64 A N 1.513 124.373 122.820 0.066 0.000 1.883 64 A HA -0.148 4.173 4.320 0.002 0.000 0.217 64 A C 2.395 179.999 177.584 0.033 0.000 1.186 64 A CA 2.210 54.271 52.037 0.041 0.000 0.624 64 A CB -0.815 18.202 19.000 0.030 0.000 0.822 64 A HN 0.385 nan 8.150 nan 0.000 0.444 65 A N -1.016 121.845 122.820 0.067 0.000 1.877 65 A HA -0.134 4.187 4.320 0.002 0.000 0.216 65 A C 2.165 179.685 177.584 -0.106 0.000 1.186 65 A CA 2.109 54.134 52.037 -0.020 0.000 0.620 65 A CB -0.508 18.476 19.000 -0.026 0.000 0.822 65 A HN 0.426 nan 8.150 nan 0.000 0.443 66 M N -0.911 118.655 119.600 -0.058 0.000 2.149 66 M HA -0.170 4.311 4.480 0.002 0.000 0.261 66 M C 2.208 178.494 176.300 -0.024 0.000 1.064 66 M CA 1.915 57.185 55.300 -0.050 0.000 1.102 66 M CB -1.346 31.267 32.600 0.022 0.000 1.369 66 M HN 0.590 nan 8.290 nan 0.000 0.408 67 Q N 0.190 119.987 119.800 -0.005 0.000 2.084 67 Q HA -0.095 4.246 4.340 0.002 0.000 0.202 67 Q C 2.076 178.068 176.000 -0.013 0.000 0.978 67 Q CA 1.730 57.532 55.803 -0.001 0.000 0.844 67 Q CB -0.367 28.375 28.738 0.006 0.000 0.898 67 Q HN 0.506 nan 8.270 nan 0.000 0.426 68 M N -1.012 118.573 119.600 -0.026 0.000 2.159 68 M HA -0.157 4.324 4.480 0.002 0.000 0.263 68 M C 1.535 177.811 176.300 -0.041 0.000 1.063 68 M CA 1.138 56.418 55.300 -0.032 0.000 1.110 68 M CB -0.114 32.464 32.600 -0.037 0.000 1.374 68 M HN 0.398 nan 8.290 nan 0.000 0.411 69 L N 0.639 121.823 121.223 -0.065 0.000 2.046 69 L HA -0.200 4.141 4.340 0.002 0.000 0.208 69 L C 2.259 179.125 176.870 -0.006 0.000 1.077 69 L CA 1.945 56.749 54.840 -0.060 0.000 0.747 69 L CB -0.927 41.063 42.059 -0.114 0.000 0.896 69 L HN 0.302 nan 8.230 nan 0.000 0.432 70 K N -0.449 119.955 120.400 0.006 0.000 2.063 70 K HA -0.233 4.088 4.320 0.002 0.000 0.208 70 K C 1.913 178.524 176.600 0.019 0.000 1.048 70 K CA 1.901 58.207 56.287 0.033 0.000 0.928 70 K CB -0.084 32.435 32.500 0.031 0.000 0.713 70 K HN 0.448 nan 8.250 nan 0.000 0.442 71 E N -0.483 119.717 120.200 0.000 0.000 2.085 71 E HA -0.155 4.196 4.350 0.002 0.000 0.194 71 E C 1.940 178.526 176.600 -0.024 0.000 0.994 71 E CA 1.829 58.221 56.400 -0.012 0.000 0.801 71 E CB -0.026 29.665 29.700 -0.016 0.000 0.743 71 E HN 0.347 nan 8.360 nan 0.000 0.453 72 T N 1.066 115.609 114.554 -0.019 0.000 2.737 72 T HA -0.115 4.236 4.350 0.002 0.000 0.265 72 T C 1.963 176.641 174.700 -0.038 0.000 1.038 72 T CA 0.922 63.005 62.100 -0.029 0.000 1.144 72 T CB -0.200 68.662 68.868 -0.010 0.000 0.866 72 T HN 0.091 nan 8.240 nan 0.000 0.434 73 I N 1.664 122.255 120.570 0.036 0.000 2.163 73 I HA -0.225 3.946 4.170 0.002 0.000 0.243 73 I C 2.438 178.520 176.117 -0.058 0.000 1.085 73 I CA 1.023 62.382 61.300 0.099 0.000 1.347 73 I CB -0.404 37.758 38.000 0.269 0.000 1.044 73 I HN 0.159 nan 8.210 nan 0.000 0.408 74 N N 0.409 119.086 118.700 -0.037 0.000 2.149 74 N HA -0.226 4.515 4.740 0.002 0.000 0.188 74 N C 1.841 177.276 175.510 -0.126 0.000 1.019 74 N CA 1.269 54.282 53.050 -0.062 0.000 0.857 74 N CB -0.284 38.185 38.487 -0.030 0.000 0.997 74 N HN 0.341 nan 8.380 nan 0.000 0.426 75 E N 1.122 121.239 120.200 -0.138 0.000 2.112 75 E HA -0.070 4.281 4.350 0.002 0.000 0.190 75 E C 1.432 177.876 176.600 -0.260 0.000 0.979 75 E CA 0.995 57.303 56.400 -0.153 0.000 0.814 75 E CB -0.039 29.597 29.700 -0.107 0.000 0.762 75 E HN 0.179 nan 8.360 nan 0.000 0.460 76 E N 0.118 120.054 120.200 -0.440 0.000 2.106 76 E HA -0.069 4.282 4.350 0.002 0.000 0.192 76 E C 1.919 177.898 176.600 -1.035 0.000 0.984 76 E CA 1.062 56.970 56.400 -0.821 0.000 0.806 76 E CB -0.374 28.508 29.700 -1.364 0.000 0.750 76 E HN 0.350 nan 8.360 nan 0.000 0.458 77 A N 1.388 123.658 122.820 -0.917 0.000 1.930 77 A HA -0.025 4.296 4.320 0.002 0.000 0.217 77 A C 2.395 179.887 177.584 -0.153 0.000 1.175 77 A CA 1.798 53.516 52.037 -0.531 0.000 0.627 77 A CB -0.458 18.427 19.000 -0.193 0.000 0.815 77 A HN 0.251 nan 8.150 nan 0.000 0.443 78 A N -0.484 122.248 122.820 -0.146 0.000 1.930 78 A HA -0.116 4.205 4.320 0.002 0.000 0.217 78 A C 1.944 179.511 177.584 -0.028 0.000 1.175 78 A CA 1.597 53.601 52.037 -0.056 0.000 0.627 78 A CB -0.347 18.616 19.000 -0.061 0.000 0.815 78 A HN 0.434 nan 8.150 nan 0.000 0.443 79 E N -1.022 119.138 120.200 -0.066 0.000 2.152 79 E HA -0.153 4.198 4.350 0.002 0.000 0.192 79 E C 1.806 178.444 176.600 0.063 0.000 0.983 79 E CA 0.509 56.893 56.400 -0.026 0.000 0.818 79 E CB -0.383 29.282 29.700 -0.057 0.000 0.758 79 E HN 0.873 nan 8.360 nan 0.000 0.467 80 W N 2.376 123.641 121.300 -0.058 0.000 2.335 80 W HA -0.208 4.454 4.660 0.003 0.000 0.311 80 W C 1.067 177.687 176.519 0.168 0.000 1.213 80 W CA 1.642 59.063 57.345 0.126 0.000 1.274 80 W CB -0.105 29.443 29.460 0.146 0.000 1.148 80 W HN 0.028 nan 8.180 nan 0.000 0.498 81 D N -0.279 120.272 120.400 0.252 0.000 2.117 81 D HA -0.198 4.443 4.640 0.002 0.000 0.197 81 D C 2.199 178.522 176.300 0.038 0.000 0.987 81 D CA 1.580 55.669 54.000 0.148 0.000 0.829 81 D CB -0.551 40.318 40.800 0.115 0.000 0.961 81 D HN 0.193 nan 8.370 nan 0.000 0.460 82 R N 0.200 120.706 120.500 0.010 0.000 2.091 82 R HA -0.043 4.298 4.340 0.002 0.000 0.238 82 R C 1.929 178.172 176.300 -0.095 0.000 1.136 82 R CA 0.912 56.989 56.100 -0.037 0.000 0.959 82 R CB -0.130 30.147 30.300 -0.038 0.000 0.856 82 R HN 0.189 nan 8.270 nan 0.000 0.437 83 L N -0.535 120.601 121.223 -0.145 0.000 2.592 83 L HA 0.104 4.445 4.340 0.002 0.000 0.227 83 L C -0.079 176.402 176.870 -0.648 0.000 1.127 83 L CA 0.054 54.696 54.840 -0.330 0.000 0.884 83 L CB 0.276 42.122 42.059 -0.355 0.000 1.065 83 L HN 0.181 nan 8.230 nan 0.000 0.457 84 H N -1.059 117.795 119.070 -0.360 0.000 2.348 84 H HA 0.282 4.840 4.556 0.003 0.000 0.232 84 H C -2.375 172.833 175.328 -0.200 0.000 1.419 84 H CA -1.943 53.894 56.048 -0.352 0.000 1.416 84 H CB 0.069 29.494 29.762 -0.561 0.000 1.510 84 H HN -0.081 nan 8.280 nan 0.000 0.507 85 P HA -0.002 nan 4.420 nan 0.000 0.265 85 P C -0.409 176.831 177.300 -0.100 0.000 1.193 85 P CA -0.132 62.915 63.100 -0.088 0.000 0.765 85 P CB 0.952 32.587 31.700 -0.109 0.000 0.823 86 V N 0.065 119.931 119.914 -0.079 0.000 3.040 86 V HA 0.508 4.629 4.120 0.002 0.000 0.312 86 V C -0.185 175.856 176.094 -0.089 0.000 1.115 86 V CA -0.972 61.268 62.300 -0.101 0.000 0.998 86 V CB 1.400 33.220 31.823 -0.005 0.000 1.042 86 V HN 0.503 nan 8.190 nan 0.000 0.433 87 H N 1.195 120.279 119.070 0.023 0.000 2.660 87 H HA 0.583 5.140 4.556 0.003 0.000 0.374 87 H C 0.966 176.311 175.328 0.027 0.000 1.291 87 H CA -0.013 56.048 56.048 0.022 0.000 1.437 87 H CB 0.937 30.712 29.762 0.021 0.000 1.509 87 H HN 1.073 nan 8.280 nan 0.000 0.614 88 A N 2.133 125.055 122.820 0.169 0.000 3.030 88 A HA 0.429 4.750 4.320 0.002 0.000 0.273 88 A C 0.822 178.456 177.584 0.084 0.000 1.841 88 A CA 0.577 52.672 52.037 0.095 0.000 1.479 88 A CB -1.474 17.564 19.000 0.063 0.000 1.048 88 A HN 0.985 nan 8.150 nan 0.000 0.612 89 G N 1.621 110.478 108.800 0.095 0.000 2.662 89 G HA2 -0.010 3.951 3.960 0.002 0.000 0.686 89 G HA3 -0.010 3.951 3.960 0.002 0.000 0.686 89 G C -2.704 172.254 174.900 0.097 0.000 1.271 89 G CA -0.567 44.583 45.100 0.083 0.000 0.816 89 G HN 0.592 nan 8.290 nan 0.000 0.608 90 P HA 0.296 nan 4.420 nan 0.000 0.269 90 P C 1.122 178.461 177.300 0.065 0.000 1.209 90 P CA -0.455 62.697 63.100 0.086 0.000 0.776 90 P CB 0.661 32.404 31.700 0.072 0.000 0.876 91 I N 0.201 120.812 120.570 0.068 0.000 2.315 91 I HA -0.086 4.085 4.170 0.002 0.000 0.248 91 I C 1.199 177.331 176.117 0.026 0.000 1.117 91 I CA 1.398 62.716 61.300 0.029 0.000 1.404 91 I CB -1.150 36.864 38.000 0.024 0.000 1.071 91 I HN 0.370 nan 8.210 nan 0.000 0.419 92 E N 2.092 122.315 120.200 0.038 0.000 2.194 92 E HA 0.137 4.488 4.350 0.002 0.000 0.284 92 E C -1.372 175.246 176.600 0.030 0.000 1.035 92 E CA -1.841 54.578 56.400 0.032 0.000 0.836 92 E CB 1.141 30.863 29.700 0.038 0.000 1.070 92 E HN 0.072 nan 8.360 nan 0.000 0.401 93 P HA -0.207 nan 4.420 nan 0.000 0.218 93 P C 1.082 178.394 177.300 0.020 0.000 1.165 93 P CA 1.487 64.599 63.100 0.019 0.000 0.922 93 P CB 0.152 31.860 31.700 0.013 0.000 0.794 94 G N -0.926 107.885 108.800 0.019 0.000 3.124 94 G HA2 -0.073 3.888 3.960 0.002 0.000 0.212 94 G HA3 -0.073 3.888 3.960 0.002 0.000 0.212 94 G C 0.651 175.564 174.900 0.023 0.000 1.181 94 G CA -0.169 44.941 45.100 0.016 0.000 0.803 94 G HN 0.325 nan 8.290 nan 0.000 0.529 95 Q N 0.221 120.041 119.800 0.034 0.000 2.327 95 Q HA 0.308 4.649 4.340 0.002 0.000 0.254 95 Q C 0.223 176.250 176.000 0.044 0.000 0.952 95 Q CA -0.567 55.265 55.803 0.048 0.000 0.884 95 Q CB 0.689 29.463 28.738 0.059 0.000 1.224 95 Q HN 0.248 nan 8.270 nan 0.000 0.422 96 M N 4.801 124.427 119.600 0.045 0.000 2.303 96 M HA 0.008 4.489 4.480 0.002 0.000 0.350 96 M C 0.193 176.552 176.300 0.098 0.000 1.518 96 M CA 0.304 55.623 55.300 0.032 0.000 1.070 96 M CB 0.218 32.814 32.600 -0.006 0.000 1.910 96 M HN 0.531 nan 8.290 nan 0.000 0.458 97 R N 4.264 124.849 120.500 0.142 0.000 2.679 97 R HA 0.198 4.539 4.340 0.002 0.000 0.269 97 R C -0.808 175.684 176.300 0.321 0.000 1.076 97 R CA -0.553 55.666 56.100 0.199 0.000 1.160 97 R CB 0.494 30.907 30.300 0.187 0.000 1.054 97 R HN 0.522 nan 8.270 nan 0.000 0.507 98 E N 2.487 122.794 120.200 0.179 0.000 2.313 98 E HA 0.221 4.572 4.350 0.002 0.000 0.276 98 E C -2.022 174.560 176.600 -0.030 0.000 1.031 98 E CA -1.930 54.510 56.400 0.066 0.000 0.857 98 E CB 1.162 30.884 29.700 0.037 0.000 1.040 98 E HN 0.520 nan 8.360 nan 0.000 0.408 99 P HA 0.151 nan 4.420 nan 0.000 0.275 99 P C -0.101 177.058 177.300 -0.235 0.000 1.228 99 P CA -0.206 62.490 63.100 -0.672 0.000 0.786 99 P CB 0.988 31.762 31.700 -1.544 0.000 0.927 100 R N 1.091 121.515 120.500 -0.128 0.000 2.608 100 R HA 0.353 4.694 4.340 0.002 0.000 0.255 100 R C 1.964 178.238 176.300 -0.044 0.000 1.086 100 R CA -0.395 55.722 56.100 0.028 0.000 1.125 100 R CB -0.230 30.105 30.300 0.058 0.000 1.193 100 R HN 0.594 nan 8.270 nan 0.000 0.553 101 G N 0.378 109.247 108.800 0.114 0.000 2.513 101 G HA2 -0.338 3.623 3.960 0.002 0.000 0.219 101 G HA3 -0.338 3.623 3.960 0.002 0.000 0.219 101 G C 1.358 176.280 174.900 0.038 0.000 1.160 101 G CA 1.573 46.753 45.100 0.135 0.000 0.767 101 G HN 0.625 nan 8.290 nan 0.000 0.571 102 S N 0.443 116.143 115.700 -0.001 0.000 2.423 102 S HA -0.073 4.398 4.470 0.002 0.000 0.231 102 S C 1.718 176.270 174.600 -0.081 0.000 1.014 102 S CA 1.571 59.752 58.200 -0.031 0.000 0.965 102 S CB -0.150 63.048 63.200 -0.004 0.000 0.785 102 S HN 0.382 nan 8.310 nan 0.000 0.495 103 D N 1.797 122.138 120.400 -0.099 0.000 2.123 103 D HA 0.086 4.727 4.640 0.002 0.000 0.200 103 D C 1.926 178.081 176.300 -0.243 0.000 0.976 103 D CA 0.964 54.907 54.000 -0.095 0.000 0.831 103 D CB -0.262 40.476 40.800 -0.103 0.000 0.974 103 D HN 0.445 nan 8.370 nan 0.000 0.469 104 I N 1.415 121.724 120.570 -0.435 0.000 2.315 104 I HA -0.191 3.980 4.170 0.002 0.000 0.248 104 I C 2.346 177.980 176.117 -0.804 0.000 1.117 104 I CA 0.880 61.789 61.300 -0.652 0.000 1.404 104 I CB -0.116 37.300 38.000 -0.974 0.000 1.071 104 I HN -0.105 nan 8.210 nan 0.000 0.419 105 A N 0.213 122.590 122.820 -0.739 0.000 2.206 105 A HA 0.240 4.561 4.320 0.002 0.000 0.211 105 A C 1.857 179.060 177.584 -0.636 0.000 1.158 105 A CA 0.853 52.195 52.037 -1.159 0.000 0.761 105 A CB -0.691 18.034 19.000 -0.458 0.000 0.801 105 A HN 0.591 nan 8.150 nan 0.000 0.473 106 G N -1.289 107.311 108.800 -0.334 0.000 2.136 106 G HA2 -0.297 3.664 3.960 0.002 0.000 0.242 106 G HA3 -0.297 3.664 3.960 0.002 0.000 0.242 106 G C 0.917 175.780 174.900 -0.062 0.000 0.989 106 G CA 1.370 46.392 45.100 -0.131 0.000 0.682 106 G HN 1.290 nan 8.290 nan 0.000 0.522 107 T N -3.644 110.872 114.554 -0.064 0.000 3.044 107 T HA 0.196 4.547 4.350 0.002 0.000 0.255 107 T C 2.043 176.741 174.700 -0.004 0.000 1.073 107 T CA 2.064 64.151 62.100 -0.022 0.000 1.125 107 T CB -0.009 68.850 68.868 -0.015 0.000 0.908 107 T HN 1.010 nan 8.240 nan 0.000 0.480 108 T N 0.126 114.681 114.554 0.002 0.000 3.084 108 T HA 0.371 4.722 4.350 0.002 0.000 0.270 108 T C 0.548 175.278 174.700 0.050 0.000 1.008 108 T CA -0.104 62.010 62.100 0.025 0.000 0.900 108 T CB -0.017 68.871 68.868 0.032 0.000 1.084 108 T HN 0.495 nan 8.240 nan 0.000 0.538 109 S N 1.748 117.482 115.700 0.057 0.000 2.537 109 S HA 0.644 5.115 4.470 0.002 0.000 0.301 109 S C 0.162 174.767 174.600 0.008 0.000 1.092 109 S CA -0.657 57.599 58.200 0.092 0.000 1.048 109 S CB 1.409 64.770 63.200 0.270 0.000 1.053 109 S HN 0.466 nan 8.310 nan 0.000 0.501 110 T N 0.368 114.893 114.554 -0.049 0.000 2.828 110 T HA 0.297 4.648 4.350 0.002 0.000 0.290 110 T C 1.143 175.779 174.700 -0.107 0.000 1.019 110 T CA -0.738 61.316 62.100 -0.077 0.000 1.031 110 T CB 0.421 69.234 68.868 -0.092 0.000 1.001 110 T HN 0.518 nan 8.240 nan 0.000 0.531 111 L N 1.214 122.368 121.223 -0.115 0.000 2.043 111 L HA -0.162 4.179 4.340 0.002 0.000 0.212 111 L C 2.921 179.695 176.870 -0.160 0.000 1.075 111 L CA 2.173 56.914 54.840 -0.165 0.000 0.752 111 L CB -1.182 40.761 42.059 -0.194 0.000 0.891 111 L HN 0.941 nan 8.230 nan 0.000 0.432 112 Q N -0.628 119.087 119.800 -0.142 0.000 2.124 112 Q HA -0.247 4.094 4.340 0.002 0.000 0.202 112 Q C 1.806 177.653 176.000 -0.255 0.000 0.977 112 Q CA 2.041 57.753 55.803 -0.152 0.000 0.850 112 Q CB -0.660 28.009 28.738 -0.116 0.000 0.901 112 Q HN 0.688 nan 8.270 nan 0.000 0.429 113 E N 0.969 120.960 120.200 -0.349 0.000 2.072 113 E HA -0.180 4.171 4.350 0.002 0.000 0.191 113 E C 2.271 178.410 176.600 -0.768 0.000 0.985 113 E CA 1.267 57.236 56.400 -0.718 0.000 0.801 113 E CB -0.024 29.200 29.700 -0.793 0.000 0.750 113 E HN 0.520 nan 8.360 nan 0.000 0.452 114 Q N 0.392 120.027 119.800 -0.274 0.000 2.045 114 Q HA -0.203 4.138 4.340 0.002 0.000 0.206 114 Q C 2.306 178.313 176.000 0.011 0.000 0.991 114 Q CA 1.313 57.145 55.803 0.049 0.000 0.851 114 Q CB -0.150 28.601 28.738 0.022 0.000 0.911 114 Q HN 0.275 nan 8.270 nan 0.000 0.418 115 I N 0.569 121.098 120.570 -0.068 0.000 2.208 115 I HA -0.200 3.971 4.170 0.002 0.000 0.245 115 I C 2.367 178.464 176.117 -0.033 0.000 1.097 115 I CA 1.747 63.030 61.300 -0.028 0.000 1.363 115 I CB -1.852 36.128 38.000 -0.033 0.000 1.051 115 I HN 0.321 nan 8.210 nan 0.000 0.413 116 G N 0.339 109.053 108.800 -0.142 0.000 2.446 116 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 116 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 116 G C 1.461 176.333 174.900 -0.046 0.000 1.168 116 G CA 0.401 45.405 45.100 -0.159 0.000 0.771 116 G HN 0.271 nan 8.290 nan 0.000 0.551 117 W N 0.578 121.870 121.300 -0.013 0.000 2.354 117 W HA 0.072 4.735 4.660 0.005 0.000 0.315 117 W C 2.827 179.357 176.519 0.018 0.000 1.206 117 W CA 0.816 58.146 57.345 -0.025 0.000 1.290 117 W CB -1.019 28.397 29.460 -0.073 0.000 1.152 117 W HN 0.221 nan 8.180 nan 0.000 0.489 118 M N -0.136 119.606 119.600 0.237 0.000 2.213 118 M HA -0.142 4.339 4.480 0.002 0.000 0.263 118 M C 1.626 177.993 176.300 0.112 0.000 1.062 118 M CA 2.310 57.692 55.300 0.137 0.000 1.105 118 M CB -0.668 31.982 32.600 0.085 0.000 1.385 118 M HN -0.072 nan 8.290 nan 0.000 0.417 119 T N -3.945 110.674 114.554 0.108 0.000 3.105 119 T HA 0.093 4.444 4.350 0.002 0.000 0.253 119 T C 0.482 175.241 174.700 0.099 0.000 1.047 119 T CA -0.388 61.759 62.100 0.078 0.000 0.944 119 T CB -0.440 68.453 68.868 0.042 0.000 1.016 119 T HN 0.331 nan 8.240 nan 0.000 0.544 120 H N 2.332 121.436 119.070 0.057 0.000 2.929 120 H HA 0.161 4.718 4.556 0.001 0.000 0.358 120 H C -0.422 174.936 175.328 0.050 0.000 1.111 120 H CA 0.476 56.561 56.048 0.062 0.000 1.409 120 H CB 0.548 30.377 29.762 0.111 0.000 1.373 120 H HN 0.196 nan 8.280 nan 0.000 0.610 121 N N 4.623 123.045 118.700 -0.464 0.000 2.511 121 N HA 0.254 4.995 4.740 0.002 0.000 0.249 121 N C -2.609 172.742 175.510 -0.266 0.000 0.971 121 N CA -1.540 51.357 53.050 -0.254 0.000 0.938 121 N CB 0.996 39.371 38.487 -0.187 0.000 1.131 121 N HN 0.384 nan 8.380 nan 0.000 0.505 122 P HA 0.457 nan 4.420 nan 0.000 0.278 122 P C -2.774 174.635 177.300 0.182 0.000 1.258 122 P CA -1.443 61.701 63.100 0.073 0.000 0.811 122 P CB -0.132 31.622 31.700 0.089 0.000 1.063 123 P HA 0.150 nan 4.420 nan 0.000 0.269 123 P C -0.482 176.915 177.300 0.161 0.000 1.209 123 P CA 0.394 63.590 63.100 0.160 0.000 0.776 123 P CB 0.181 31.936 31.700 0.091 0.000 0.876 124 I N 4.497 125.162 120.570 0.159 0.000 2.412 124 I HA 0.229 4.400 4.170 0.002 0.000 0.279 124 I C -1.969 174.157 176.117 0.015 0.000 1.063 124 I CA -2.064 59.272 61.300 0.059 0.000 1.193 124 I CB 1.377 39.371 38.000 -0.011 0.000 1.370 124 I HN 0.120 nan 8.210 nan 0.000 0.479 125 P HA 0.041 nan 4.420 nan 0.000 0.231 125 P C 1.150 178.365 177.300 -0.142 0.000 1.811 125 P CA -0.162 62.914 63.100 -0.040 0.000 1.051 125 P CB 0.443 32.128 31.700 -0.026 0.000 1.951 126 V N 0.994 120.815 119.914 -0.155 0.000 2.490 126 V HA -0.078 4.043 4.120 0.002 0.000 0.250 126 V C 2.291 178.237 176.094 -0.248 0.000 1.061 126 V CA 2.084 64.201 62.300 -0.305 0.000 1.064 126 V CB -2.006 29.649 31.823 -0.279 0.000 0.670 126 V HN 0.301 nan 8.190 nan 0.000 0.461 127 G N 0.127 108.855 108.800 -0.119 0.000 2.421 127 G HA2 -0.201 3.760 3.960 0.002 0.000 0.216 127 G HA3 -0.201 3.760 3.960 0.002 0.000 0.216 127 G C 1.506 176.328 174.900 -0.130 0.000 1.171 127 G CA 0.918 45.967 45.100 -0.085 0.000 0.775 127 G HN 0.534 nan 8.290 nan 0.000 0.543 128 E N 0.502 120.622 120.200 -0.134 0.000 2.077 128 E HA -0.075 4.276 4.350 0.002 0.000 0.193 128 E C 2.619 179.102 176.600 -0.195 0.000 0.989 128 E CA 0.577 56.900 56.400 -0.129 0.000 0.800 128 E CB -0.230 29.421 29.700 -0.082 0.000 0.746 128 E HN 0.544 nan 8.360 nan 0.000 0.452 129 I N 0.333 120.712 120.570 -0.320 0.000 2.179 129 I HA -0.290 3.881 4.170 0.002 0.000 0.242 129 I C 2.513 178.122 176.117 -0.846 0.000 1.088 129 I CA 1.097 62.058 61.300 -0.565 0.000 1.357 129 I CB -0.383 37.105 38.000 -0.853 0.000 1.051 129 I HN 0.040 nan 8.210 nan 0.000 0.409 130 Y N 2.041 121.793 120.300 -0.914 0.000 2.181 130 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 130 Y C 2.445 178.150 175.900 -0.325 0.000 1.146 130 Y CA 1.366 58.989 58.100 -0.794 0.000 1.164 130 Y CB -0.484 37.676 38.460 -0.501 0.000 0.982 130 Y HN 0.026 nan 8.280 nan 0.000 0.515 131 K N -0.286 120.008 120.400 -0.177 0.000 2.074 131 K HA -0.291 4.030 4.320 0.002 0.000 0.209 131 K C 2.320 178.935 176.600 0.025 0.000 1.048 131 K CA 1.849 58.107 56.287 -0.050 0.000 0.926 131 K CB -0.186 32.284 32.500 -0.050 0.000 0.713 131 K HN 0.167 nan 8.250 nan 0.000 0.444 132 R N 0.056 120.540 120.500 -0.025 0.000 2.073 132 R HA -0.159 4.182 4.340 0.002 0.000 0.234 132 R C 1.874 178.310 176.300 0.227 0.000 1.134 132 R CA 1.768 57.922 56.100 0.089 0.000 0.952 132 R CB -0.259 30.097 30.300 0.095 0.000 0.850 132 R HN 0.242 nan 8.270 nan 0.000 0.433 133 W N 0.529 121.857 121.300 0.047 0.000 2.358 133 W HA -0.049 4.610 4.660 -0.002 0.000 0.303 133 W C 1.987 178.494 176.519 -0.019 0.000 1.208 133 W CA 0.409 57.782 57.345 0.046 0.000 1.274 133 W CB -1.002 28.524 29.460 0.109 0.000 1.138 133 W HN 0.144 nan 8.180 nan 0.000 0.515 134 I N 0.041 120.679 120.570 0.114 0.000 2.163 134 I HA -0.331 3.841 4.170 0.002 0.000 0.243 134 I C 2.331 178.384 176.117 -0.107 0.000 1.085 134 I CA 1.549 62.787 61.300 -0.104 0.000 1.347 134 I CB -0.721 37.080 38.000 -0.331 0.000 1.044 134 I HN -0.190 nan 8.210 nan 0.000 0.408 135 I N -0.142 120.421 120.570 -0.013 0.000 2.208 135 I HA -0.307 3.864 4.170 0.002 0.000 0.245 135 I C 2.452 178.591 176.117 0.036 0.000 1.097 135 I CA 1.162 62.476 61.300 0.023 0.000 1.363 135 I CB -0.271 37.797 38.000 0.114 0.000 1.051 135 I HN 0.225 nan 8.210 nan 0.000 0.413 136 L N 0.879 122.146 121.223 0.075 0.000 2.012 136 L HA -0.163 4.178 4.340 0.002 0.000 0.210 136 L C 2.380 179.268 176.870 0.029 0.000 1.073 136 L CA 2.341 57.223 54.840 0.069 0.000 0.748 136 L CB -1.113 41.008 42.059 0.105 0.000 0.891 136 L HN 0.235 nan 8.230 nan 0.000 0.431 137 G N -0.697 108.108 108.800 0.009 0.000 2.421 137 G HA2 -0.239 3.722 3.960 0.002 0.000 0.216 137 G HA3 -0.239 3.722 3.960 0.002 0.000 0.216 137 G C 1.604 176.467 174.900 -0.061 0.000 1.171 137 G CA 1.020 46.101 45.100 -0.032 0.000 0.775 137 G HN 0.418 nan 8.290 nan 0.000 0.543 138 L N 0.499 121.671 121.223 -0.085 0.000 2.079 138 L HA -0.110 4.231 4.340 0.002 0.000 0.210 138 L C 2.653 179.528 176.870 0.008 0.000 1.081 138 L CA 0.854 55.655 54.840 -0.065 0.000 0.752 138 L CB -0.417 41.603 42.059 -0.065 0.000 0.896 138 L HN 0.202 nan 8.230 nan 0.000 0.433 139 N N 0.159 118.871 118.700 0.020 0.000 2.364 139 N HA -0.165 4.576 4.740 0.002 0.000 0.183 139 N C 1.706 177.237 175.510 0.035 0.000 1.022 139 N CA 1.154 54.227 53.050 0.039 0.000 0.883 139 N CB 0.077 38.590 38.487 0.043 0.000 0.965 139 N HN 0.448 nan 8.380 nan 0.000 0.438 140 K N 0.196 120.608 120.400 0.019 0.000 2.067 140 K HA 0.047 4.368 4.320 0.002 0.000 0.203 140 K C 1.787 178.403 176.600 0.028 0.000 1.048 140 K CA 0.452 56.749 56.287 0.016 0.000 0.954 140 K CB 0.075 32.575 32.500 0.001 0.000 0.737 140 K HN -0.053 nan 8.250 nan 0.000 0.444 141 I N 1.419 122.003 120.570 0.022 0.000 2.264 141 I HA -0.234 3.937 4.170 0.002 0.000 0.248 141 I C 2.240 178.472 176.117 0.192 0.000 1.111 141 I CA 1.179 62.517 61.300 0.063 0.000 1.382 141 I CB -0.974 36.996 38.000 -0.050 0.000 1.060 141 I HN 0.009 nan 8.210 nan 0.000 0.418 142 V N -0.941 119.072 119.914 0.164 0.000 2.688 142 V HA -0.224 3.897 4.120 0.002 0.000 0.256 142 V C 2.334 178.540 176.094 0.187 0.000 1.084 142 V CA 1.403 63.832 62.300 0.216 0.000 1.103 142 V CB -1.195 30.711 31.823 0.138 0.000 0.688 142 V HN 0.363 nan 8.190 nan 0.000 0.480 143 R N -0.297 120.268 120.500 0.108 0.000 2.285 143 R HA 0.146 4.487 4.340 0.002 0.000 0.213 143 R C 2.015 178.320 176.300 0.008 0.000 1.068 143 R CA 1.471 57.603 56.100 0.053 0.000 1.004 143 R CB -0.331 29.985 30.300 0.027 0.000 0.873 143 R HN 0.509 nan 8.270 nan 0.000 0.467 144 M N -0.903 118.682 119.600 -0.025 0.000 2.556 144 M HA 0.082 4.563 4.480 0.002 0.000 0.245 144 M C -0.345 175.669 176.300 -0.476 0.000 1.128 144 M CA 0.797 55.925 55.300 -0.286 0.000 1.069 144 M CB 0.466 32.788 32.600 -0.463 0.000 1.469 144 M HN -0.043 nan 8.290 nan 0.000 0.494 145 Y N 0.000 120.336 120.300 0.059 0.000 2.660 145 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 145 Y CA 0.000 58.136 58.100 0.061 0.000 1.940 145 Y CB 0.000 38.509 38.460 0.082 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758