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 2oxq_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMALKRIQK ELQDLQRDPP AQCSAGPVGD DLFHWQATIM GPSDSPYQGG DATA SEQUENCE VFFLTIHFPT DYPFKPPKVA FTTKIYHPNI NSNGSICLDI LRSQWSPALT DATA SEQUENCE VSKVLLSICS LLCDPNPDDP LVPDIAHIYK SDKEKYNRLA REWTQKYAM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.978 174.900 0.129 0.000 0.946 -1 G CA 0.000 45.152 45.100 0.087 0.000 0.502 0 S N 1.054 116.821 115.700 0.113 0.000 2.671 0 S HA 0.164 4.634 4.470 -0.000 0.000 0.220 0 S C 2.075 176.755 174.600 0.135 0.000 0.951 0 S CA 0.828 59.111 58.200 0.140 0.000 0.932 0 S CB -0.515 62.745 63.200 0.100 0.000 0.777 0 S HN 0.427 nan 8.310 nan 0.000 0.508 1 M N 0.868 120.543 119.600 0.125 0.000 2.229 1 M HA -0.042 4.437 4.480 -0.000 0.000 0.264 1 M C 1.929 178.294 176.300 0.108 0.000 1.063 1 M CA 1.577 56.944 55.300 0.111 0.000 1.114 1 M CB -0.760 31.918 32.600 0.130 0.000 1.387 1 M HN 0.447 nan 8.290 nan 0.000 0.420 2 A N 1.475 124.382 122.820 0.145 0.000 1.859 2 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 2 A C 2.074 179.642 177.584 -0.027 0.000 1.198 2 A CA 2.054 54.153 52.037 0.103 0.000 0.629 2 A CB -1.332 17.776 19.000 0.179 0.000 0.830 2 A HN 0.613 nan 8.150 nan 0.000 0.446 3 L N -0.152 121.119 121.223 0.079 0.000 2.043 3 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 3 L C 2.281 179.160 176.870 0.016 0.000 1.075 3 L CA 2.806 57.687 54.840 0.069 0.000 0.752 3 L CB -0.650 41.586 42.059 0.295 0.000 0.891 3 L HN 0.497 nan 8.230 nan 0.000 0.432 4 K N -0.841 119.587 120.400 0.047 0.000 2.026 4 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 4 K C 2.350 178.959 176.600 0.014 0.000 1.048 4 K CA 1.509 57.818 56.287 0.037 0.000 0.929 4 K CB -0.163 32.366 32.500 0.047 0.000 0.713 4 K HN 0.254 nan 8.250 nan 0.000 0.439 5 R N 1.339 121.842 120.500 0.006 0.000 2.073 5 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 5 R C 1.927 178.217 176.300 -0.018 0.000 1.134 5 R CA 1.791 57.896 56.100 0.008 0.000 0.952 5 R CB -0.761 29.547 30.300 0.014 0.000 0.850 5 R HN 0.303 nan 8.270 nan 0.000 0.433 6 I N 0.804 121.277 120.570 -0.161 0.000 2.248 6 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 6 I C 2.405 178.472 176.117 -0.083 0.000 1.107 6 I CA 1.748 62.794 61.300 -0.425 0.000 1.373 6 I CB -0.461 36.967 38.000 -0.953 0.000 1.055 6 I HN 0.386 nan 8.210 nan 0.000 0.418 7 Q N 0.716 120.504 119.800 -0.021 0.000 2.079 7 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 7 Q C 2.227 178.271 176.000 0.074 0.000 0.974 7 Q CA 1.418 57.258 55.803 0.061 0.000 0.840 7 Q CB -0.116 28.650 28.738 0.046 0.000 0.898 7 Q HN 0.381 nan 8.270 nan 0.000 0.430 8 K N 1.039 121.473 120.400 0.057 0.000 2.057 8 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 8 K C 1.862 178.518 176.600 0.092 0.000 1.049 8 K CA 1.150 57.473 56.287 0.059 0.000 0.931 8 K CB -0.007 32.520 32.500 0.045 0.000 0.714 8 K HN 0.204 nan 8.250 nan 0.000 0.440 9 E N 0.189 120.471 120.200 0.137 0.000 2.085 9 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 9 E C 1.906 178.661 176.600 0.258 0.000 0.994 9 E CA 1.136 57.668 56.400 0.221 0.000 0.801 9 E CB -0.148 29.730 29.700 0.295 0.000 0.743 9 E HN 0.104 nan 8.360 nan 0.000 0.453 10 L N 1.443 122.834 121.223 0.280 0.000 2.017 10 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 10 L C 2.136 178.987 176.870 -0.031 0.000 1.073 10 L CA 1.774 56.626 54.840 0.020 0.000 0.745 10 L CB -0.360 41.680 42.059 -0.032 0.000 0.894 10 L HN 0.052 nan 8.230 nan 0.000 0.432 11 Q N -0.777 119.034 119.800 0.018 0.000 2.135 11 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 11 Q C 1.821 177.826 176.000 0.009 0.000 0.981 11 Q CA 1.768 57.573 55.803 0.003 0.000 0.856 11 Q CB -0.170 28.579 28.738 0.018 0.000 0.902 11 Q HN 0.534 nan 8.270 nan 0.000 0.425 12 D N 0.275 120.697 120.400 0.036 0.000 2.091 12 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 12 D C 1.791 178.111 176.300 0.033 0.000 0.980 12 D CA 0.478 54.502 54.000 0.040 0.000 0.831 12 D CB -0.260 40.577 40.800 0.061 0.000 0.987 12 D HN 0.067 nan 8.370 nan 0.000 0.460 13 L N 1.329 122.581 121.223 0.048 0.000 1.978 13 L HA -0.236 4.104 4.340 -0.000 0.000 0.218 13 L C 1.857 178.718 176.870 -0.014 0.000 1.075 13 L CA 1.905 56.765 54.840 0.034 0.000 0.767 13 L CB -0.948 41.137 42.059 0.043 0.000 0.890 13 L HN 0.179 nan 8.230 nan 0.000 0.434 14 Q N -1.126 118.639 119.800 -0.058 0.000 2.437 14 Q HA -0.219 4.121 4.340 -0.000 0.000 0.210 14 Q C 2.013 177.995 176.000 -0.030 0.000 0.972 14 Q CA 0.833 56.599 55.803 -0.062 0.000 0.903 14 Q CB -0.021 28.659 28.738 -0.097 0.000 0.967 14 Q HN 0.364 nan 8.270 nan 0.000 0.486 15 R N 1.331 121.823 120.500 -0.014 0.000 2.066 15 R HA -0.019 4.321 4.340 -0.000 0.000 0.224 15 R C -0.107 176.194 176.300 0.002 0.000 1.122 15 R CA 1.183 57.280 56.100 -0.004 0.000 0.974 15 R CB 0.558 30.860 30.300 0.003 0.000 0.871 15 R HN 0.043 nan 8.270 nan 0.000 0.435 16 D N 1.101 121.506 120.400 0.008 0.000 2.468 16 D HA 0.234 4.874 4.640 -0.000 0.000 0.272 16 D C -2.523 173.789 176.300 0.019 0.000 1.221 16 D CA -1.309 52.700 54.000 0.014 0.000 0.860 16 D CB 1.564 42.374 40.800 0.017 0.000 1.190 16 D HN 0.086 nan 8.370 nan 0.000 0.509 17 P HA 0.092 nan 4.420 nan 0.000 0.265 17 P C -2.428 174.889 177.300 0.028 0.000 1.187 17 P CA -0.621 62.490 63.100 0.018 0.000 0.766 17 P CB 0.028 31.735 31.700 0.011 0.000 0.820 18 P HA 0.135 nan 4.420 nan 0.000 0.271 18 P C -0.555 176.765 177.300 0.034 0.000 1.218 18 P CA -0.149 62.973 63.100 0.038 0.000 0.780 18 P CB 0.386 32.113 31.700 0.045 0.000 0.901 19 A N 3.260 126.100 122.820 0.034 0.000 2.566 19 A HA -0.023 4.297 4.320 -0.000 0.000 0.245 19 A C 0.919 178.528 177.584 0.040 0.000 1.056 19 A CA 0.451 52.510 52.037 0.035 0.000 0.757 19 A CB -0.493 18.528 19.000 0.035 0.000 0.979 19 A HN 0.677 nan 8.150 nan 0.000 0.508 20 Q N -1.404 118.422 119.800 0.042 0.000 2.301 20 Q HA -0.204 4.136 4.340 -0.000 0.000 0.163 20 Q C 0.134 176.163 176.000 0.047 0.000 0.576 20 Q CA 1.653 57.486 55.803 0.050 0.000 1.368 20 Q CB -2.837 25.938 28.738 0.062 0.000 1.325 20 Q HN 0.904 nan 8.270 nan 0.000 0.946 21 C N -0.178 119.146 119.300 0.039 0.000 2.505 21 C HA 0.888 5.348 4.460 -0.000 0.000 0.358 21 C C 0.797 175.806 174.990 0.032 0.000 1.226 21 C CA -0.305 58.733 59.018 0.034 0.000 1.900 21 C CB 2.071 29.829 27.740 0.030 0.000 2.306 21 C HN 0.400 nan 8.230 nan 0.000 0.512 22 S N -0.137 115.582 115.700 0.032 0.000 2.535 22 S HA 0.786 5.256 4.470 -0.000 0.000 0.272 22 S C -1.167 173.443 174.600 0.018 0.000 1.149 22 S CA 0.136 58.349 58.200 0.021 0.000 0.888 22 S CB 1.273 64.493 63.200 0.032 0.000 1.110 22 S HN 1.508 nan 8.310 nan 0.000 0.463 23 A N 1.996 124.797 122.820 -0.032 0.000 2.594 23 A HA 1.054 5.373 4.320 -0.000 0.000 0.291 23 A C -0.027 177.420 177.584 -0.229 0.000 1.105 23 A CA -0.272 51.723 52.037 -0.069 0.000 0.694 23 A CB 1.286 20.282 19.000 -0.007 0.000 1.291 23 A HN 1.890 nan 8.150 nan 0.000 0.410 24 G N -0.214 108.388 108.800 -0.331 0.000 2.387 24 G HA2 0.610 4.570 3.960 -0.000 0.000 0.294 24 G HA3 0.610 4.570 3.960 -0.000 0.000 0.294 24 G C -3.510 171.155 174.900 -0.391 0.000 1.509 24 G CA -0.565 44.272 45.100 -0.440 0.000 0.806 24 G HN 0.627 nan 8.290 nan 0.000 0.546 25 P HA 0.275 nan 4.420 nan 0.000 0.269 25 P C -0.096 177.252 177.300 0.079 0.000 1.215 25 P CA -0.118 62.972 63.100 -0.018 0.000 0.780 25 P CB 1.583 33.301 31.700 0.030 0.000 0.898 26 V N 2.487 122.521 119.914 0.199 0.000 2.192 26 V HA 0.416 4.536 4.120 -0.000 0.000 0.264 26 V C 1.335 177.505 176.094 0.126 0.000 1.155 26 V CA 0.945 63.336 62.300 0.152 0.000 1.005 26 V CB -0.486 31.461 31.823 0.208 0.000 1.201 26 V HN 1.100 nan 8.190 nan 0.000 0.468 27 G N 3.576 112.424 108.800 0.078 0.000 3.692 27 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.265 27 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.265 27 G C 0.124 175.060 174.900 0.061 0.000 1.733 27 G CA 0.361 45.494 45.100 0.055 0.000 1.144 27 G HN 0.485 nan 8.290 nan 0.000 0.602 28 D N 1.833 122.273 120.400 0.067 0.000 3.318 28 D HA 0.306 4.946 4.640 -0.000 0.000 0.210 28 D C 0.144 176.516 176.300 0.121 0.000 1.157 28 D CA 0.380 54.419 54.000 0.066 0.000 1.234 28 D CB -0.879 39.934 40.800 0.022 0.000 1.003 28 D HN 0.730 nan 8.370 nan 0.000 0.316 29 D N 1.741 122.197 120.400 0.094 0.000 4.723 29 D HA -0.193 4.447 4.640 -0.000 0.000 0.184 29 D C 1.076 177.583 176.300 0.344 0.000 1.137 29 D CA 0.276 54.377 54.000 0.170 0.000 0.724 29 D CB 0.094 40.914 40.800 0.033 0.000 1.242 29 D HN 0.324 nan 8.370 nan 0.000 0.678 30 L N 1.563 123.022 121.223 0.394 0.000 2.642 30 L HA -0.134 4.206 4.340 -0.000 0.000 0.236 30 L C 1.554 178.618 176.870 0.323 0.000 1.169 30 L CA 0.260 55.374 54.840 0.456 0.000 0.851 30 L CB -0.563 41.703 42.059 0.345 0.000 0.968 30 L HN 0.305 nan 8.230 nan 0.000 0.453 31 F N -1.328 118.710 119.950 0.146 0.000 2.771 31 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 31 F C 0.675 176.741 175.800 0.443 0.000 1.177 31 F CA 0.414 58.538 58.000 0.207 0.000 1.450 31 F CB -0.409 38.675 39.000 0.140 0.000 1.114 31 F HN 0.093 nan 8.300 nan 0.000 0.587 32 H N -2.007 117.270 119.070 0.344 0.000 2.744 32 H HA 0.328 4.884 4.556 -0.000 0.000 0.339 32 H C -1.032 174.615 175.328 0.531 0.000 1.004 32 H CA -1.280 54.957 56.048 0.314 0.000 1.257 32 H CB 0.613 30.486 29.762 0.185 0.000 1.552 32 H HN -0.173 nan 8.280 nan 0.000 0.522 33 W N 1.296 122.708 121.300 0.185 0.000 2.929 33 W HA 0.571 5.231 4.660 0.000 0.000 0.345 33 W C -0.409 176.133 176.519 0.038 0.000 1.151 33 W CA -0.602 56.813 57.345 0.118 0.000 1.111 33 W CB 1.502 31.030 29.460 0.112 0.000 1.449 33 W HN 0.327 nan 8.180 nan 0.000 0.572 34 Q N 0.958 120.913 119.800 0.257 0.000 2.377 34 Q HA 0.780 5.120 4.340 -0.000 0.000 0.271 34 Q C -1.381 174.690 176.000 0.118 0.000 1.077 34 Q CA -0.561 55.321 55.803 0.132 0.000 0.820 34 Q CB 2.357 31.140 28.738 0.075 0.000 1.347 34 Q HN 0.568 nan 8.270 nan 0.000 0.444 35 A N 1.553 124.437 122.820 0.107 0.000 2.520 35 A HA 0.737 5.057 4.320 -0.000 0.000 0.298 35 A C -0.868 176.794 177.584 0.130 0.000 1.051 35 A CA -0.282 51.809 52.037 0.089 0.000 0.690 35 A CB 1.609 20.637 19.000 0.046 0.000 1.281 35 A HN 0.707 nan 8.150 nan 0.000 0.402 36 T N -0.557 114.070 114.554 0.122 0.000 2.893 36 T HA 0.796 5.146 4.350 -0.000 0.000 0.291 36 T C -0.736 173.975 174.700 0.018 0.000 1.028 36 T CA -0.523 61.630 62.100 0.090 0.000 0.995 36 T CB 0.899 69.880 68.868 0.189 0.000 1.051 36 T HN 0.567 nan 8.240 nan 0.000 0.470 37 I N 3.107 123.680 120.570 0.005 0.000 2.533 37 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 37 I C -0.156 176.055 176.117 0.157 0.000 1.056 37 I CA -1.091 60.249 61.300 0.067 0.000 1.057 37 I CB 2.242 40.270 38.000 0.048 0.000 1.240 37 I HN 0.469 nan 8.210 nan 0.000 0.423 38 M N 3.636 123.313 119.600 0.129 0.000 2.233 38 M HA 0.267 4.747 4.480 -0.000 0.000 0.355 38 M C 0.691 177.130 176.300 0.232 0.000 1.191 38 M CA -0.379 55.012 55.300 0.151 0.000 1.101 38 M CB 1.230 33.883 32.600 0.089 0.000 1.592 38 M HN 0.711 nan 8.290 nan 0.000 0.461 39 G N 5.146 114.146 108.800 0.334 0.000 2.178 39 G HA2 0.106 4.066 3.960 -0.000 0.000 0.276 39 G HA3 0.106 4.066 3.960 -0.000 0.000 0.276 39 G C -2.154 172.887 174.900 0.234 0.000 1.038 39 G CA -0.737 44.593 45.100 0.385 0.000 1.177 39 G HN 0.501 nan 8.290 nan 0.000 0.396 40 P HA -0.181 nan 4.420 nan 0.000 0.041 40 P C 0.750 178.149 177.300 0.165 0.000 0.590 40 P CA 0.579 63.783 63.100 0.173 0.000 1.019 40 P CB -0.435 31.390 31.700 0.208 0.000 1.776 41 S N 1.826 117.605 115.700 0.130 0.000 4.357 41 S HA -0.190 4.280 4.470 -0.000 0.000 0.524 41 S C 1.209 175.857 174.600 0.080 0.000 1.014 41 S CA 1.314 59.568 58.200 0.089 0.000 1.149 41 S CB -0.872 62.372 63.200 0.073 0.000 0.837 41 S HN 0.661 nan 8.310 nan 0.000 0.497 42 D N 1.243 121.683 120.400 0.067 0.000 1.952 42 D HA -0.162 4.478 4.640 -0.000 0.000 0.175 42 D C 0.023 176.367 176.300 0.073 0.000 1.029 42 D CA 1.626 55.664 54.000 0.065 0.000 1.041 42 D CB -1.510 39.332 40.800 0.070 0.000 1.195 42 D HN 0.799 nan 8.370 nan 0.000 0.573 43 S N -0.965 114.791 115.700 0.093 0.000 2.739 43 S HA 0.772 5.242 4.470 -0.000 0.000 0.306 43 S C -2.213 172.358 174.600 -0.049 0.000 1.115 43 S CA -0.424 57.816 58.200 0.065 0.000 0.985 43 S CB 2.461 65.799 63.200 0.229 0.000 1.133 43 S HN 0.027 nan 8.310 nan 0.000 0.541 44 P HA 0.146 nan 4.420 nan 0.000 0.253 44 P C -0.189 176.917 177.300 -0.324 0.000 1.260 44 P CA 0.343 63.248 63.100 -0.324 0.000 0.800 44 P CB -0.315 31.117 31.700 -0.446 0.000 1.162 45 Y N -0.242 120.142 120.300 0.140 0.000 2.457 45 Y HA 0.165 4.715 4.550 -0.000 0.000 0.263 45 Y C 1.630 177.684 175.900 0.257 0.000 1.164 45 Y CA -0.761 57.489 58.100 0.249 0.000 1.274 45 Y CB -0.687 37.901 38.460 0.213 0.000 1.097 45 Y HN 0.066 nan 8.280 nan 0.000 0.523 46 Q N 0.909 120.855 119.800 0.244 0.000 2.326 46 Q HA 0.136 4.476 4.340 -0.000 0.000 0.314 46 Q C 1.249 177.333 176.000 0.139 0.000 1.091 46 Q CA 1.373 57.281 55.803 0.174 0.000 0.974 46 Q CB 0.224 29.021 28.738 0.100 0.000 1.220 46 Q HN 0.710 nan 8.270 nan 0.000 0.398 47 G N 2.191 111.058 108.800 0.111 0.000 2.179 47 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.260 47 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.260 47 G C 0.184 175.102 174.900 0.030 0.000 0.977 47 G CA -0.012 45.124 45.100 0.060 0.000 0.641 47 G HN 1.015 nan 8.290 nan 0.000 0.533 48 G N -1.205 107.634 108.800 0.064 0.000 2.417 48 G HA2 0.716 4.676 3.960 -0.000 0.000 0.334 48 G HA3 0.716 4.676 3.960 -0.000 0.000 0.334 48 G C -0.709 174.044 174.900 -0.245 0.000 1.150 48 G CA -0.145 44.871 45.100 -0.140 0.000 0.923 48 G HN 0.962 nan 8.290 nan 0.000 0.485 49 V N 1.067 120.658 119.914 -0.539 0.000 2.487 49 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 49 V C -1.048 174.527 176.094 -0.864 0.000 1.028 49 V CA -0.586 61.425 62.300 -0.482 0.000 0.860 49 V CB 1.046 32.646 31.823 -0.372 0.000 0.991 49 V HN 0.579 nan 8.190 nan 0.000 0.427 50 F N 3.998 123.707 119.950 -0.401 0.000 2.495 50 F HA 0.737 5.264 4.527 0.000 0.000 0.327 50 F C -0.446 175.031 175.800 -0.540 0.000 1.103 50 F CA -0.667 57.141 58.000 -0.319 0.000 0.949 50 F CB 1.763 40.827 39.000 0.106 0.000 1.142 50 F HN 0.276 nan 8.300 nan 0.000 0.457 51 F N 3.153 123.221 119.950 0.196 0.000 2.469 51 F HA 0.727 5.253 4.527 -0.000 0.000 0.332 51 F C -0.669 175.100 175.800 -0.052 0.000 1.103 51 F CA -1.004 57.025 58.000 0.049 0.000 0.979 51 F CB 1.426 40.452 39.000 0.043 0.000 1.137 51 F HN 0.085 nan 8.300 nan 0.000 0.463 52 L N 1.180 122.419 121.223 0.026 0.000 2.350 52 L HA 0.732 5.072 4.340 -0.000 0.000 0.260 52 L C -0.154 176.655 176.870 -0.103 0.000 1.015 52 L CA -0.735 54.001 54.840 -0.173 0.000 0.821 52 L CB 2.419 44.213 42.059 -0.441 0.000 1.370 52 L HN 0.647 nan 8.230 nan 0.000 0.416 53 T N -0.947 113.494 114.554 -0.187 0.000 2.797 53 T HA 0.820 5.170 4.350 -0.000 0.000 0.279 53 T C -0.424 174.038 174.700 -0.397 0.000 0.991 53 T CA -0.399 61.561 62.100 -0.233 0.000 0.979 53 T CB 0.731 69.419 68.868 -0.300 0.000 0.943 53 T HN 0.359 nan 8.240 nan 0.000 0.444 54 I N 3.374 123.758 120.570 -0.309 0.000 2.362 54 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 54 I C -0.068 175.755 176.117 -0.490 0.000 0.994 54 I CA -0.855 60.158 61.300 -0.478 0.000 1.158 54 I CB 1.086 38.814 38.000 -0.454 0.000 1.315 54 I HN 0.708 nan 8.210 nan 0.000 0.451 55 H N 6.109 124.791 119.070 -0.648 0.000 2.638 55 H HA 0.370 4.926 4.556 -0.000 0.000 0.317 55 H C -1.051 173.950 175.328 -0.545 0.000 1.006 55 H CA -0.825 54.879 56.048 -0.573 0.000 1.222 55 H CB 1.280 30.773 29.762 -0.449 0.000 1.419 55 H HN 0.375 nan 8.280 nan 0.000 0.489 56 F N 5.452 125.233 119.950 -0.283 0.000 2.438 56 F HA 0.149 4.675 4.527 -0.000 0.000 0.356 56 F C -1.546 174.196 175.800 -0.096 0.000 1.099 56 F CA -1.912 55.824 58.000 -0.440 0.000 1.185 56 F CB 0.479 38.954 39.000 -0.875 0.000 1.115 56 F HN 0.422 nan 8.300 nan 0.000 0.526 57 P HA 0.071 nan 4.420 nan 0.000 0.286 57 P C 0.427 177.912 177.300 0.309 0.000 1.293 57 P CA -0.156 63.059 63.100 0.191 0.000 0.770 57 P CB 0.560 32.331 31.700 0.119 0.000 1.206 58 T N -3.971 110.755 114.554 0.287 0.000 3.067 58 T HA 0.008 4.358 4.350 -0.000 0.000 0.257 58 T C 0.692 175.564 174.700 0.287 0.000 1.105 58 T CA 0.656 62.961 62.100 0.341 0.000 1.104 58 T CB -0.592 68.409 68.868 0.221 0.000 0.925 58 T HN 0.258 nan 8.240 nan 0.000 0.498 59 D N 0.065 120.616 120.400 0.252 0.000 2.339 59 D HA 0.113 4.753 4.640 -0.000 0.000 0.217 59 D C 0.179 176.684 176.300 0.342 0.000 1.050 59 D CA -0.287 53.881 54.000 0.280 0.000 0.856 59 D CB -0.468 40.471 40.800 0.232 0.000 0.922 59 D HN 0.452 nan 8.370 nan 0.000 0.518 60 Y N 3.165 123.553 120.300 0.147 0.000 2.811 60 Y HA -0.014 4.536 4.550 0.000 0.000 0.334 60 Y C -1.348 174.587 175.900 0.058 0.000 1.247 60 Y CA -1.026 57.118 58.100 0.073 0.000 1.526 60 Y CB 0.882 39.342 38.460 0.001 0.000 1.284 60 Y HN -0.072 nan 8.280 nan 0.000 0.586 61 P HA 0.002 nan 4.420 nan 0.000 0.257 61 P C 0.390 177.415 177.300 -0.457 0.000 1.325 61 P CA 0.586 63.042 63.100 -1.073 0.000 0.850 61 P CB -0.216 30.874 31.700 -1.016 0.000 1.324 62 F N 0.237 120.194 119.950 0.012 0.000 2.661 62 F HA 0.127 4.654 4.527 -0.000 0.000 0.298 62 F C 1.098 177.009 175.800 0.185 0.000 1.137 62 F CA 0.810 58.876 58.000 0.111 0.000 1.454 62 F CB -0.106 38.928 39.000 0.056 0.000 1.103 62 F HN -0.175 nan 8.300 nan 0.000 0.577 63 K N 0.547 121.073 120.400 0.211 0.000 2.378 63 K HA 0.346 4.666 4.320 -0.000 0.000 0.252 63 K C -2.636 173.748 176.600 -0.360 0.000 0.931 63 K CA -2.729 53.577 56.287 0.032 0.000 0.794 63 K CB 1.524 34.061 32.500 0.063 0.000 1.181 63 K HN -0.336 nan 8.250 nan 0.000 0.425 64 P HA 0.070 nan 4.420 nan 0.000 0.269 64 P C -2.493 174.351 177.300 -0.759 0.000 1.215 64 P CA -0.927 61.177 63.100 -1.660 0.000 0.780 64 P CB -0.035 30.958 31.700 -1.178 0.000 0.898 65 P HA 0.160 nan 4.420 nan 0.000 0.274 65 P C -0.453 176.563 177.300 -0.473 0.000 1.237 65 P CA -0.162 62.584 63.100 -0.590 0.000 0.793 65 P CB 0.734 31.963 31.700 -0.785 0.000 0.977 66 K N 1.606 121.757 120.400 -0.416 0.000 2.268 66 K HA 0.366 4.686 4.320 -0.000 0.000 0.276 66 K C -1.073 175.293 176.600 -0.390 0.000 1.080 66 K CA -0.557 55.544 56.287 -0.311 0.000 0.910 66 K CB 0.226 32.609 32.500 -0.195 0.000 1.163 66 K HN 0.204 nan 8.250 nan 0.000 0.465 67 V N 2.877 122.594 119.914 -0.328 0.000 2.495 67 V HA 0.761 4.880 4.120 -0.000 0.000 0.298 67 V C -0.461 175.485 176.094 -0.247 0.000 1.031 67 V CA -0.840 61.265 62.300 -0.325 0.000 0.871 67 V CB 1.321 32.972 31.823 -0.287 0.000 0.988 67 V HN 0.872 nan 8.190 nan 0.000 0.432 68 A N 3.712 126.374 122.820 -0.263 0.000 2.549 68 A HA 0.855 5.175 4.320 -0.000 0.000 0.297 68 A C -1.209 176.296 177.584 -0.132 0.000 1.061 68 A CA -0.527 51.426 52.037 -0.139 0.000 0.690 68 A CB 1.155 20.088 19.000 -0.111 0.000 1.287 68 A HN 0.555 nan 8.150 nan 0.000 0.402 69 F N 0.970 120.871 119.950 -0.081 0.000 2.429 69 F HA 0.354 4.881 4.527 -0.000 0.000 0.348 69 F C 1.973 177.781 175.800 0.013 0.000 1.109 69 F CA 1.353 59.339 58.000 -0.022 0.000 1.232 69 F CB 1.791 40.772 39.000 -0.032 0.000 1.157 69 F HN 0.716 nan 8.300 nan 0.000 0.564 70 T N -3.030 111.666 114.554 0.236 0.000 2.978 70 T HA 0.089 4.439 4.350 -0.000 0.000 0.248 70 T C 0.655 175.491 174.700 0.227 0.000 1.018 70 T CA 0.025 62.234 62.100 0.181 0.000 1.026 70 T CB -0.243 68.715 68.868 0.150 0.000 1.032 70 T HN 0.401 nan 8.240 nan 0.000 0.485 71 T N 3.108 117.863 114.554 0.335 0.000 2.851 71 T HA 0.306 4.656 4.350 -0.000 0.000 0.298 71 T C -0.082 174.782 174.700 0.275 0.000 0.977 71 T CA -0.478 61.811 62.100 0.316 0.000 1.126 71 T CB 1.363 70.454 68.868 0.371 0.000 0.916 71 T HN 0.313 nan 8.240 nan 0.000 0.529 72 K N 2.956 123.434 120.400 0.131 0.000 2.382 72 K HA 0.445 4.765 4.320 -0.000 0.000 0.275 72 K C -0.660 176.082 176.600 0.235 0.000 1.009 72 K CA -0.240 56.061 56.287 0.023 0.000 0.970 72 K CB 0.376 32.613 32.500 -0.439 0.000 0.934 72 K HN 0.608 nan 8.250 nan 0.000 0.479 73 I N 3.910 124.634 120.570 0.257 0.000 2.680 73 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 73 I C -1.785 174.514 176.117 0.303 0.000 1.244 73 I CA -0.952 60.531 61.300 0.305 0.000 1.042 73 I CB 1.324 39.198 38.000 -0.210 0.000 1.277 73 I HN 0.724 nan 8.210 nan 0.000 0.423 74 Y N 8.186 128.611 120.300 0.207 0.000 2.600 74 Y HA 0.404 4.954 4.550 -0.000 0.000 0.351 74 Y C -0.862 175.037 175.900 -0.001 0.000 1.042 74 Y CA 0.369 58.295 58.100 -0.291 0.000 1.333 74 Y CB -0.154 37.825 38.460 -0.802 0.000 1.172 74 Y HN 0.483 nan 8.280 nan 0.000 0.517 75 H N 7.623 126.478 119.070 -0.359 0.000 3.038 75 H HA 0.246 4.802 4.556 -0.000 0.000 0.362 75 H C -2.441 172.697 175.328 -0.317 0.000 1.167 75 H CA -1.977 53.932 56.048 -0.232 0.000 1.197 75 H CB 3.067 32.658 29.762 -0.284 0.000 1.840 75 H HN 0.313 nan 8.280 nan 0.000 0.540 76 P HA -0.037 nan 4.420 nan 0.000 0.223 76 P C 0.024 177.299 177.300 -0.042 0.000 1.151 76 P CA 0.976 63.943 63.100 -0.221 0.000 0.787 76 P CB 0.557 32.025 31.700 -0.387 0.000 0.788 77 N N -0.597 118.238 118.700 0.224 0.000 2.270 77 N HA 0.203 4.943 4.740 -0.000 0.000 0.198 77 N C 0.141 175.601 175.510 -0.083 0.000 1.117 77 N CA -0.058 53.018 53.050 0.043 0.000 0.845 77 N CB 0.173 38.684 38.487 0.040 0.000 0.980 77 N HN 0.181 nan 8.380 nan 0.000 0.486 78 I N 1.421 121.925 120.570 -0.109 0.000 2.468 78 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 78 I C -0.740 175.313 176.117 -0.106 0.000 1.039 78 I CA -1.164 60.029 61.300 -0.177 0.000 1.074 78 I CB 1.183 38.940 38.000 -0.405 0.000 1.228 78 I HN 0.067 nan 8.210 nan 0.000 0.436 79 N N 3.663 122.327 118.700 -0.059 0.000 2.364 79 N HA 0.059 4.799 4.740 -0.000 0.000 0.264 79 N C 0.977 176.488 175.510 0.002 0.000 1.263 79 N CA -0.415 52.621 53.050 -0.023 0.000 0.959 79 N CB 0.560 39.041 38.487 -0.012 0.000 1.204 79 N HN 0.578 nan 8.380 nan 0.000 0.550 80 S N -1.417 114.302 115.700 0.033 0.000 2.584 80 S HA -0.090 4.380 4.470 -0.000 0.000 0.240 80 S C 0.524 175.141 174.600 0.028 0.000 0.975 80 S CA 0.509 58.737 58.200 0.047 0.000 0.949 80 S CB -1.008 62.228 63.200 0.059 0.000 0.761 80 S HN 0.685 nan 8.310 nan 0.000 0.536 81 N N 0.730 119.443 118.700 0.022 0.000 2.270 81 N HA 0.302 5.042 4.740 -0.000 0.000 0.198 81 N C 0.895 176.426 175.510 0.035 0.000 1.117 81 N CA 0.119 53.183 53.050 0.023 0.000 0.845 81 N CB 0.312 38.807 38.487 0.013 0.000 0.980 81 N HN 0.572 nan 8.380 nan 0.000 0.486 82 G N 0.925 109.754 108.800 0.048 0.000 2.153 82 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 82 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 82 G C -0.075 174.881 174.900 0.094 0.000 0.994 82 G CA -0.008 45.159 45.100 0.113 0.000 0.698 82 G HN 0.293 nan 8.290 nan 0.000 0.521 83 S N -0.107 115.609 115.700 0.027 0.000 2.528 83 S HA 0.594 5.064 4.470 -0.000 0.000 0.277 83 S C 0.575 175.171 174.600 -0.005 0.000 1.297 83 S CA -0.107 58.094 58.200 0.002 0.000 1.052 83 S CB 0.954 64.145 63.200 -0.015 0.000 0.917 83 S HN 0.396 nan 8.310 nan 0.000 0.492 84 I N 2.010 122.577 120.570 -0.005 0.000 2.354 84 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 84 I C 0.027 176.119 176.117 -0.041 0.000 0.989 84 I CA -0.448 60.838 61.300 -0.022 0.000 1.188 84 I CB 1.292 39.301 38.000 0.015 0.000 1.342 84 I HN 0.558 nan 8.210 nan 0.000 0.457 85 C N 8.237 127.506 119.300 -0.051 0.000 2.518 85 C HA 0.352 4.812 4.460 -0.000 0.000 0.456 85 C C 0.166 175.139 174.990 -0.030 0.000 1.016 85 C CA -0.312 58.683 59.018 -0.037 0.000 1.210 85 C CB -1.691 26.028 27.740 -0.036 0.000 1.542 85 C HN 0.586 nan 8.230 nan 0.000 0.545 86 L N 5.072 126.283 121.223 -0.021 0.000 2.318 86 L HA 0.348 4.688 4.340 -0.000 0.000 0.277 86 L C -0.195 176.684 176.870 0.016 0.000 1.008 86 L CA -0.276 54.561 54.840 -0.005 0.000 0.846 86 L CB 0.868 42.924 42.059 -0.005 0.000 1.220 86 L HN 0.544 nan 8.230 nan 0.000 0.423 87 D N 4.459 124.872 120.400 0.022 0.000 2.730 87 D HA -0.107 4.533 4.640 -0.000 0.000 0.225 87 D C 1.040 177.380 176.300 0.067 0.000 1.107 87 D CA 0.858 54.883 54.000 0.042 0.000 0.837 87 D CB 1.418 42.235 40.800 0.028 0.000 1.171 87 D HN 0.553 nan 8.370 nan 0.000 0.498 88 I N 1.139 121.778 120.570 0.114 0.000 4.902 88 I HA -0.340 3.830 4.170 -0.000 0.000 0.154 88 I C 1.160 177.450 176.117 0.287 0.000 1.665 88 I CA 0.877 62.292 61.300 0.193 0.000 1.108 88 I CB -0.603 37.477 38.000 0.133 0.000 3.095 88 I HN 0.521 nan 8.210 nan 0.000 0.258 89 L N -1.270 120.033 121.223 0.133 0.000 2.609 89 L HA 0.201 4.541 4.340 -0.000 0.000 0.230 89 L C 1.761 178.636 176.870 0.009 0.000 1.087 89 L CA 0.163 55.020 54.840 0.027 0.000 0.874 89 L CB 0.143 42.177 42.059 -0.042 0.000 1.114 89 L HN 0.211 nan 8.230 nan 0.000 0.488 90 R N -0.037 120.500 120.500 0.061 0.000 2.366 90 R HA 0.169 4.509 4.340 -0.000 0.000 0.113 90 R C 1.980 178.337 176.300 0.096 0.000 1.519 90 R CA 0.954 57.083 56.100 0.047 0.000 1.310 90 R CB -0.550 29.764 30.300 0.023 0.000 1.109 90 R HN -0.029 nan 8.270 nan 0.000 0.432 91 S N 0.589 116.331 115.700 0.070 0.000 2.440 91 S HA -0.105 4.365 4.470 -0.000 0.000 0.238 91 S C 0.955 175.606 174.600 0.085 0.000 1.010 91 S CA 0.886 59.128 58.200 0.071 0.000 0.972 91 S CB -0.128 63.098 63.200 0.043 0.000 0.774 91 S HN 0.361 nan 8.310 nan 0.000 0.501 92 Q N -0.035 119.822 119.800 0.095 0.000 2.201 92 Q HA 0.217 4.557 4.340 -0.000 0.000 0.217 92 Q C -0.316 175.745 176.000 0.102 0.000 0.860 92 Q CA -0.281 55.566 55.803 0.073 0.000 0.984 92 Q CB -0.039 28.726 28.738 0.045 0.000 1.095 92 Q HN 0.738 nan 8.270 nan 0.000 0.477 93 W N 0.867 122.157 121.300 -0.016 0.000 2.184 93 W HA 0.367 5.027 4.660 -0.000 0.000 0.338 93 W C -0.507 175.991 176.519 -0.034 0.000 1.257 93 W CA 0.262 57.593 57.345 -0.024 0.000 1.243 93 W CB 1.288 30.736 29.460 -0.020 0.000 1.122 93 W HN -0.044 nan 8.180 nan 0.000 0.585 94 S N 3.983 118.860 115.700 -1.371 0.000 2.537 94 S HA 0.376 4.846 4.470 -0.000 0.000 0.270 94 S C -2.203 171.546 174.600 -1.417 0.000 1.142 94 S CA -1.208 56.375 58.200 -1.028 0.000 0.870 94 S CB 2.103 64.969 63.200 -0.557 0.000 1.112 94 S HN 0.255 nan 8.310 nan 0.000 0.466 95 P HA 0.156 nan 4.420 nan 0.000 0.230 95 P C 0.856 177.849 177.300 -0.513 0.000 1.158 95 P CA 0.741 63.471 63.100 -0.615 0.000 0.769 95 P CB 0.094 31.455 31.700 -0.564 0.000 0.807 96 A N -1.189 121.346 122.820 -0.475 0.000 2.123 96 A HA 0.049 4.368 4.320 -0.000 0.000 0.214 96 A C 1.063 178.459 177.584 -0.314 0.000 1.152 96 A CA 0.425 52.273 52.037 -0.315 0.000 0.728 96 A CB -0.835 18.021 19.000 -0.240 0.000 0.814 96 A HN 0.118 nan 8.150 nan 0.000 0.464 97 L N 0.316 121.228 121.223 -0.519 0.000 2.456 97 L HA 0.383 4.723 4.340 -0.000 0.000 0.257 97 L C 0.800 177.579 176.870 -0.152 0.000 1.162 97 L CA -0.118 54.487 54.840 -0.392 0.000 0.808 97 L CB 1.102 42.794 42.059 -0.611 0.000 1.136 97 L HN 0.385 nan 8.230 nan 0.000 0.466 98 T N -3.061 111.539 114.554 0.077 0.000 2.887 98 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 98 T C 0.759 175.651 174.700 0.320 0.000 1.087 98 T CA -0.822 61.430 62.100 0.253 0.000 1.009 98 T CB 1.567 70.538 68.868 0.172 0.000 1.203 98 T HN 0.131 nan 8.240 nan 0.000 0.518 99 V N 1.165 121.285 119.914 0.343 0.000 2.343 99 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 99 V C 2.979 179.193 176.094 0.200 0.000 1.051 99 V CA 2.507 64.953 62.300 0.245 0.000 1.036 99 V CB -0.947 31.042 31.823 0.277 0.000 0.654 99 V HN 1.088 nan 8.190 nan 0.000 0.451 100 S N -0.482 115.345 115.700 0.211 0.000 2.359 100 S HA -0.280 4.190 4.470 -0.000 0.000 0.223 100 S C 2.190 176.854 174.600 0.107 0.000 1.039 100 S CA 1.768 60.055 58.200 0.146 0.000 1.042 100 S CB -0.233 63.044 63.200 0.127 0.000 0.915 100 S HN 0.464 nan 8.310 nan 0.000 0.439 101 K N 0.855 121.320 120.400 0.109 0.000 2.032 101 K HA -0.015 4.305 4.320 -0.000 0.000 0.209 101 K C 2.194 178.845 176.600 0.086 0.000 1.048 101 K CA 1.249 57.585 56.287 0.081 0.000 0.927 101 K CB -1.349 31.191 32.500 0.067 0.000 0.712 101 K HN 0.386 nan 8.250 nan 0.000 0.441 102 V N 2.032 122.019 119.914 0.121 0.000 2.332 102 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 102 V C 2.481 178.598 176.094 0.038 0.000 1.055 102 V CA 1.530 63.886 62.300 0.093 0.000 1.038 102 V CB -0.480 31.399 31.823 0.094 0.000 0.651 102 V HN 0.211 nan 8.190 nan 0.000 0.450 103 L N -0.901 120.345 121.223 0.039 0.000 2.083 103 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 103 L C 2.392 179.273 176.870 0.017 0.000 1.083 103 L CA 1.475 56.322 54.840 0.012 0.000 0.752 103 L CB -0.492 41.584 42.059 0.030 0.000 0.899 103 L HN 0.322 nan 8.230 nan 0.000 0.433 104 L N -1.258 119.986 121.223 0.034 0.000 2.056 104 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 104 L C 2.833 179.721 176.870 0.029 0.000 1.078 104 L CA 1.201 56.061 54.840 0.033 0.000 0.749 104 L CB -0.566 41.515 42.059 0.037 0.000 0.901 104 L HN 0.242 nan 8.230 nan 0.000 0.433 105 S N 0.377 116.095 115.700 0.030 0.000 2.370 105 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 105 S C 1.967 176.576 174.600 0.014 0.000 1.033 105 S CA 1.207 59.423 58.200 0.026 0.000 1.011 105 S CB -0.202 63.019 63.200 0.035 0.000 0.852 105 S HN 0.303 nan 8.310 nan 0.000 0.457 106 I N 0.764 121.336 120.570 0.003 0.000 2.315 106 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 106 I C 2.477 178.591 176.117 -0.005 0.000 1.117 106 I CA 0.800 62.094 61.300 -0.010 0.000 1.404 106 I CB -0.512 37.468 38.000 -0.033 0.000 1.071 106 I HN 0.426 nan 8.210 nan 0.000 0.419 107 C N -0.260 119.046 119.300 0.009 0.000 2.429 107 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 107 C C 3.337 178.354 174.990 0.045 0.000 1.262 107 C CA 1.430 60.464 59.018 0.026 0.000 1.733 107 C CB -0.871 26.891 27.740 0.037 0.000 2.010 107 C HN 0.567 nan 8.230 nan 0.000 0.483 108 S N 0.538 116.262 115.700 0.041 0.000 2.359 108 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 108 S C 1.809 176.448 174.600 0.065 0.000 1.035 108 S CA 1.625 59.856 58.200 0.051 0.000 1.018 108 S CB -0.419 62.804 63.200 0.039 0.000 0.876 108 S HN 0.464 nan 8.310 nan 0.000 0.448 109 L N 1.522 122.771 121.223 0.043 0.000 2.131 109 L HA 0.062 4.402 4.340 -0.000 0.000 0.210 109 L C 2.133 179.106 176.870 0.172 0.000 1.092 109 L CA 1.541 56.416 54.840 0.059 0.000 0.759 109 L CB -0.642 41.399 42.059 -0.029 0.000 0.903 109 L HN 0.411 nan 8.230 nan 0.000 0.435 110 L N -2.113 119.167 121.223 0.096 0.000 2.005 110 L HA -0.272 4.068 4.340 -0.000 0.000 0.207 110 L C 2.620 179.711 176.870 0.368 0.000 1.072 110 L CA 1.461 56.419 54.840 0.196 0.000 0.744 110 L CB -0.970 41.091 42.059 0.004 0.000 0.895 110 L HN 0.310 nan 8.230 nan 0.000 0.433 111 C N -0.475 118.962 119.300 0.229 0.000 2.413 111 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 111 C C 0.820 175.915 174.990 0.174 0.000 1.248 111 C CA 0.580 59.714 59.018 0.192 0.000 1.742 111 C CB -0.732 27.084 27.740 0.127 0.000 2.017 111 C HN 0.461 nan 8.230 nan 0.000 0.481 112 D N -0.245 120.241 120.400 0.144 0.000 2.375 112 D HA 0.269 4.909 4.640 -0.000 0.000 0.259 112 D C -2.594 173.727 176.300 0.034 0.000 1.235 112 D CA -0.701 53.358 54.000 0.098 0.000 0.924 112 D CB 0.992 41.837 40.800 0.074 0.000 1.143 112 D HN 0.148 nan 8.370 nan 0.000 0.529 113 P HA 0.030 nan 4.420 nan 0.000 0.270 113 P C -0.071 177.056 177.300 -0.290 0.000 1.227 113 P CA -0.244 62.665 63.100 -0.317 0.000 0.788 113 P CB 0.636 31.723 31.700 -1.022 0.000 0.926 114 N N 1.221 119.792 118.700 -0.215 0.000 2.851 114 N HA 0.186 4.926 4.740 -0.000 0.000 0.248 114 N C -1.982 173.419 175.510 -0.182 0.000 1.221 114 N CA -2.414 50.547 53.050 -0.149 0.000 0.847 114 N CB 0.336 38.787 38.487 -0.060 0.000 1.150 114 N HN 0.118 nan 8.380 nan 0.000 0.507 115 P HA -0.045 nan 4.420 nan 0.000 0.231 115 P C -0.279 176.975 177.300 -0.077 0.000 1.158 115 P CA 0.925 63.913 63.100 -0.186 0.000 0.763 115 P CB 0.533 32.159 31.700 -0.122 0.000 0.805 116 D N -0.574 119.793 120.400 -0.056 0.000 2.346 116 D HA -0.014 4.625 4.640 -0.000 0.000 0.206 116 D C 0.264 176.546 176.300 -0.030 0.000 1.001 116 D CA 0.684 54.667 54.000 -0.029 0.000 0.871 116 D CB 0.187 40.976 40.800 -0.017 0.000 0.943 116 D HN 0.177 nan 8.370 nan 0.000 0.518 117 D N 1.074 121.450 120.400 -0.040 0.000 2.607 117 D HA 0.163 4.802 4.640 -0.000 0.000 0.318 117 D C -2.487 173.787 176.300 -0.043 0.000 1.212 117 D CA -1.972 52.008 54.000 -0.033 0.000 0.861 117 D CB 1.316 42.101 40.800 -0.025 0.000 1.064 117 D HN -0.023 nan 8.370 nan 0.000 0.500 118 P HA 0.245 nan 4.420 nan 0.000 0.282 118 P C 0.339 177.613 177.300 -0.043 0.000 1.287 118 P CA -0.519 62.547 63.100 -0.057 0.000 0.792 118 P CB 1.986 33.646 31.700 -0.066 0.000 1.163 119 L N -0.996 120.199 121.223 -0.046 0.000 3.174 119 L HA 0.229 4.569 4.340 -0.000 0.000 0.283 119 L C -0.092 176.756 176.870 -0.037 0.000 1.187 119 L CA 0.142 54.960 54.840 -0.037 0.000 1.018 119 L CB 0.900 42.936 42.059 -0.039 0.000 1.433 119 L HN 0.033 nan 8.230 nan 0.000 0.593 120 V N 0.249 120.132 119.914 -0.052 0.000 2.558 120 V HA 0.199 4.319 4.120 -0.000 0.000 0.261 120 V C -1.793 174.271 176.094 -0.050 0.000 0.958 120 V CA -0.779 61.489 62.300 -0.053 0.000 0.852 120 V CB 1.318 33.085 31.823 -0.093 0.000 1.067 120 V HN -0.076 nan 8.190 nan 0.000 0.468 121 P HA -0.226 nan 4.420 nan 0.000 0.217 121 P C 1.474 178.785 177.300 0.018 0.000 1.158 121 P CA 1.749 64.844 63.100 -0.010 0.000 0.887 121 P CB 0.396 32.091 31.700 -0.008 0.000 0.792 122 D N -0.709 119.707 120.400 0.026 0.000 2.133 122 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 122 D C 1.764 178.103 176.300 0.066 0.000 0.997 122 D CA 1.315 55.358 54.000 0.071 0.000 0.840 122 D CB -0.719 40.121 40.800 0.067 0.000 0.947 122 D HN 0.111 nan 8.370 nan 0.000 0.452 123 I N 0.175 120.718 120.570 -0.044 0.000 2.286 123 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 123 I C 2.527 178.605 176.117 -0.064 0.000 1.104 123 I CA 0.799 62.019 61.300 -0.134 0.000 1.397 123 I CB -0.386 37.348 38.000 -0.444 0.000 1.072 123 I HN 0.054 nan 8.210 nan 0.000 0.417 124 A N 0.242 123.019 122.820 -0.072 0.000 1.917 124 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 124 A C 2.308 179.935 177.584 0.071 0.000 1.182 124 A CA 2.002 54.007 52.037 -0.053 0.000 0.633 124 A CB -1.184 17.787 19.000 -0.049 0.000 0.819 124 A HN 0.561 nan 8.150 nan 0.000 0.448 125 H N -0.316 118.751 119.070 -0.005 0.000 2.256 125 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 125 H C 1.998 177.345 175.328 0.032 0.000 1.071 125 H CA 1.685 57.740 56.048 0.013 0.000 1.280 125 H CB -0.114 29.656 29.762 0.012 0.000 1.370 125 H HN 0.344 nan 8.280 nan 0.000 0.490 126 I N 0.811 121.300 120.570 -0.134 0.000 2.145 126 I HA -0.346 3.824 4.170 -0.000 0.000 0.244 126 I C 2.518 178.591 176.117 -0.073 0.000 1.075 126 I CA 1.395 62.613 61.300 -0.136 0.000 1.332 126 I CB -1.625 36.437 38.000 0.104 0.000 1.033 126 I HN 0.395 nan 8.210 nan 0.000 0.410 127 Y N 2.130 122.325 120.300 -0.176 0.000 2.097 127 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 127 Y C 2.669 178.408 175.900 -0.268 0.000 1.152 127 Y CA 2.109 59.984 58.100 -0.376 0.000 1.136 127 Y CB -0.236 37.865 38.460 -0.598 0.000 0.975 127 Y HN 0.094 nan 8.280 nan 0.000 0.498 128 K N -0.330 120.018 120.400 -0.086 0.000 2.103 128 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 128 K C 2.269 178.777 176.600 -0.154 0.000 1.052 128 K CA 1.399 57.622 56.287 -0.108 0.000 0.945 128 K CB -0.193 32.327 32.500 0.033 0.000 0.722 128 K HN 0.442 nan 8.250 nan 0.000 0.443 129 S N 0.871 116.457 115.700 -0.191 0.000 2.288 129 S HA -0.076 4.394 4.470 -0.000 0.000 0.198 129 S C 0.972 175.468 174.600 -0.174 0.000 1.021 129 S CA 0.418 58.505 58.200 -0.187 0.000 0.973 129 S CB -0.413 62.601 63.200 -0.309 0.000 0.946 129 S HN 0.054 nan 8.310 nan 0.000 0.470 130 D N 1.451 121.742 120.400 -0.183 0.000 2.517 130 D HA 0.319 4.959 4.640 -0.000 0.000 0.220 130 D C 0.784 177.028 176.300 -0.094 0.000 1.158 130 D CA -0.161 53.770 54.000 -0.115 0.000 0.992 130 D CB 0.908 41.658 40.800 -0.083 0.000 1.058 130 D HN 0.259 nan 8.370 nan 0.000 0.516 131 K N 2.338 122.652 120.400 -0.144 0.000 2.044 131 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 131 K C 1.400 177.994 176.600 -0.009 0.000 1.049 131 K CA 1.661 57.854 56.287 -0.157 0.000 0.927 131 K CB 0.124 32.498 32.500 -0.209 0.000 0.713 131 K HN 0.397 nan 8.250 nan 0.000 0.443 132 E N 0.082 120.264 120.200 -0.029 0.000 2.038 132 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 132 E C 2.068 178.661 176.600 -0.011 0.000 1.000 132 E CA 1.444 57.833 56.400 -0.018 0.000 0.803 132 E CB -0.193 29.488 29.700 -0.032 0.000 0.750 132 E HN 0.319 nan 8.360 nan 0.000 0.448 133 K N 0.446 120.842 120.400 -0.007 0.000 2.113 133 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 133 K C 2.197 178.797 176.600 -0.000 0.000 1.047 133 K CA 1.458 57.737 56.287 -0.013 0.000 0.928 133 K CB -0.231 32.268 32.500 -0.002 0.000 0.716 133 K HN 0.146 nan 8.250 nan 0.000 0.446 134 Y N 1.867 122.151 120.300 -0.027 0.000 2.114 134 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 134 Y C 1.815 177.728 175.900 0.021 0.000 1.143 134 Y CA 1.962 60.107 58.100 0.075 0.000 1.135 134 Y CB -0.423 38.084 38.460 0.079 0.000 0.980 134 Y HN 0.173 nan 8.280 nan 0.000 0.499 135 N N 0.643 119.242 118.700 -0.168 0.000 2.166 135 N HA -0.212 4.527 4.740 -0.000 0.000 0.186 135 N C 2.045 177.387 175.510 -0.281 0.000 1.019 135 N CA 1.561 54.440 53.050 -0.284 0.000 0.856 135 N CB -0.520 37.914 38.487 -0.088 0.000 0.993 135 N HN 0.452 nan 8.380 nan 0.000 0.426 136 R N 1.133 121.513 120.500 -0.199 0.000 2.080 136 R HA -0.034 4.305 4.340 -0.000 0.000 0.236 136 R C 2.323 178.482 176.300 -0.235 0.000 1.137 136 R CA 1.048 57.047 56.100 -0.169 0.000 0.943 136 R CB -0.307 29.924 30.300 -0.115 0.000 0.846 136 R HN 0.126 nan 8.270 nan 0.000 0.431 137 L N 0.328 121.321 121.223 -0.384 0.000 2.046 137 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 137 L C 2.779 179.257 176.870 -0.653 0.000 1.077 137 L CA 1.334 55.797 54.840 -0.627 0.000 0.747 137 L CB -0.616 40.705 42.059 -1.230 0.000 0.896 137 L HN 0.371 nan 8.230 nan 0.000 0.432 138 A N 0.074 122.520 122.820 -0.624 0.000 1.883 138 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 138 A C 2.413 179.948 177.584 -0.081 0.000 1.186 138 A CA 1.784 53.657 52.037 -0.273 0.000 0.624 138 A CB -0.557 18.113 19.000 -0.549 0.000 0.822 138 A HN 0.293 nan 8.150 nan 0.000 0.444 139 R N -0.493 119.911 120.500 -0.160 0.000 2.080 139 R HA -0.165 4.175 4.340 -0.000 0.000 0.236 139 R C 2.262 178.580 176.300 0.031 0.000 1.137 139 R CA 1.831 57.898 56.100 -0.054 0.000 0.943 139 R CB -0.359 29.890 30.300 -0.084 0.000 0.846 139 R HN 0.715 nan 8.270 nan 0.000 0.431 140 E N -0.831 119.380 120.200 0.018 0.000 2.070 140 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 140 E C 1.769 178.473 176.600 0.172 0.000 1.004 140 E CA 1.418 57.861 56.400 0.071 0.000 0.805 140 E CB -0.163 29.584 29.700 0.080 0.000 0.744 140 E HN 0.412 nan 8.360 nan 0.000 0.451 141 W N 0.850 122.141 121.300 -0.016 0.000 2.402 141 W HA -0.079 4.581 4.660 -0.000 0.000 0.286 141 W C 2.441 179.088 176.519 0.213 0.000 1.221 141 W CA 1.216 58.659 57.345 0.164 0.000 1.257 141 W CB -0.718 28.929 29.460 0.312 0.000 1.120 141 W HN 0.026 nan 8.180 nan 0.000 0.551 142 T N -0.109 114.687 114.554 0.403 0.000 2.737 142 T HA -0.228 4.122 4.350 -0.000 0.000 0.265 142 T C 1.662 176.426 174.700 0.107 0.000 1.038 142 T CA 1.705 63.992 62.100 0.312 0.000 1.144 142 T CB -0.324 68.738 68.868 0.324 0.000 0.866 142 T HN 0.159 nan 8.240 nan 0.000 0.434 143 Q N 0.713 120.546 119.800 0.055 0.000 2.030 143 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 143 Q C 2.406 178.340 176.000 -0.110 0.000 0.986 143 Q CA 1.489 57.275 55.803 -0.028 0.000 0.843 143 Q CB -0.134 28.585 28.738 -0.033 0.000 0.904 143 Q HN 0.387 nan 8.270 nan 0.000 0.420 144 K N -0.453 119.815 120.400 -0.220 0.000 2.057 144 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 144 K C 1.071 177.350 176.600 -0.536 0.000 1.050 144 K CA 1.346 57.334 56.287 -0.497 0.000 0.935 144 K CB 0.148 32.104 32.500 -0.907 0.000 0.715 144 K HN 0.241 nan 8.250 nan 0.000 0.439 145 Y N -1.852 118.423 120.300 -0.042 0.000 2.430 145 Y HA 0.354 4.904 4.550 -0.000 0.000 0.248 145 Y C 1.082 176.941 175.900 -0.069 0.000 1.108 145 Y CA 0.036 58.112 58.100 -0.040 0.000 1.264 145 Y CB 0.905 39.355 38.460 -0.018 0.000 1.172 145 Y HN 0.057 nan 8.280 nan 0.000 0.520 146 A N -0.405 122.408 122.820 -0.011 0.000 2.610 146 A HA 0.555 4.875 4.320 -0.000 0.000 0.291 146 A C 0.132 177.580 177.584 -0.227 0.000 1.116 146 A CA -0.144 51.729 52.037 -0.273 0.000 0.963 146 A CB -0.070 18.448 19.000 -0.804 0.000 1.220 146 A HN 0.175 nan 8.150 nan 0.000 0.530 147 M N 0.000 119.537 119.600 -0.105 0.000 2.572 147 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 147 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 147 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411