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 3ecv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CITGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.069 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.037 19.000 0.061 0.000 0.831 2 T N 2.679 117.272 114.554 0.066 0.000 2.902 2 T HA 0.275 4.622 4.350 -0.005 0.000 0.301 2 T C 0.101 174.861 174.700 0.100 0.000 1.012 2 T CA 0.723 62.863 62.100 0.067 0.000 1.151 2 T CB -0.136 68.760 68.868 0.047 0.000 0.946 2 T HN 0.503 nan 8.240 nan 0.000 0.542 3 K N 2.310 122.769 120.400 0.098 0.000 2.259 3 K HA 0.744 5.061 4.320 -0.005 0.000 0.252 3 K C -0.694 175.961 176.600 0.091 0.000 0.936 3 K CA -0.747 55.617 56.287 0.128 0.000 0.810 3 K CB 2.042 34.619 32.500 0.128 0.000 1.143 3 K HN 0.655 nan 8.250 nan 0.000 0.427 4 A N 1.518 124.412 122.820 0.124 0.000 2.479 4 A HA 0.789 5.106 4.320 -0.005 0.000 0.296 4 A C -1.508 176.172 177.584 0.160 0.000 1.121 4 A CA -0.704 51.376 52.037 0.072 0.000 0.743 4 A CB 1.983 20.925 19.000 -0.097 0.000 1.323 4 A HN 0.422 nan 8.150 nan 0.000 0.415 5 V N -0.614 119.363 119.914 0.105 0.000 3.012 5 V HA 0.628 4.745 4.120 -0.005 0.000 0.307 5 V C -1.438 174.717 176.094 0.102 0.000 1.166 5 V CA -0.419 61.939 62.300 0.097 0.000 0.974 5 V CB 1.691 33.505 31.823 -0.015 0.000 1.040 5 V HN 1.400 nan 8.190 nan 0.000 0.428 6 C N 5.529 124.910 119.300 0.134 0.000 2.431 6 C HA 0.775 5.232 4.460 -0.005 0.000 0.321 6 C C -0.560 174.450 174.990 0.033 0.000 1.202 6 C CA -0.376 58.698 59.018 0.093 0.000 1.398 6 C CB 1.065 28.916 27.740 0.186 0.000 2.047 6 C HN 0.782 nan 8.230 nan 0.000 0.465 7 V N 7.358 127.277 119.914 0.008 0.000 2.350 7 V HA 0.390 4.507 4.120 -0.005 0.000 0.276 7 V C -0.275 175.816 176.094 -0.004 0.000 1.028 7 V CA -0.410 61.887 62.300 -0.005 0.000 0.860 7 V CB 1.030 32.845 31.823 -0.013 0.000 0.990 7 V HN 0.620 nan 8.190 nan 0.000 0.453 8 L N 5.946 127.169 121.223 -0.001 0.000 2.334 8 L HA 0.638 4.975 4.340 -0.005 0.000 0.277 8 L C 0.140 176.998 176.870 -0.021 0.000 1.075 8 L CA -0.104 54.731 54.840 -0.008 0.000 0.804 8 L CB 0.841 42.904 42.059 0.007 0.000 1.174 8 L HN 0.613 nan 8.230 nan 0.000 0.438 9 K N 0.327 120.709 120.400 -0.030 0.000 2.575 9 K HA 0.778 5.095 4.320 -0.005 0.000 0.279 9 K C -0.624 175.951 176.600 -0.041 0.000 0.969 9 K CA -0.742 55.525 56.287 -0.032 0.000 0.868 9 K CB 2.729 35.212 32.500 -0.027 0.000 1.457 9 K HN 0.782 nan 8.250 nan 0.000 0.426 10 G N -0.133 108.643 108.800 -0.040 0.000 2.706 10 G HA2 0.171 4.128 3.960 -0.005 0.000 0.307 10 G HA3 0.171 4.128 3.960 -0.005 0.000 0.307 10 G C -0.846 174.034 174.900 -0.032 0.000 1.307 10 G CA -0.505 44.569 45.100 -0.043 0.000 0.790 10 G HN 0.504 nan 8.290 nan 0.000 0.503 11 D N -0.160 120.223 120.400 -0.030 0.000 2.363 11 D HA 0.178 4.815 4.640 -0.005 0.000 0.220 11 D C 1.320 177.609 176.300 -0.019 0.000 0.994 11 D CA 1.092 55.079 54.000 -0.022 0.000 0.890 11 D CB 0.579 41.368 40.800 -0.018 0.000 0.906 11 D HN 0.484 nan 8.370 nan 0.000 0.530 12 G N 0.796 109.582 108.800 -0.023 0.000 3.217 12 G HA2 0.365 4.322 3.960 -0.005 0.000 0.213 12 G HA3 0.365 4.322 3.960 -0.005 0.000 0.213 12 G C -1.874 173.011 174.900 -0.024 0.000 1.294 12 G CA -0.644 44.443 45.100 -0.021 0.000 0.987 12 G HN -0.129 nan 8.290 nan 0.000 0.584 13 P HA 0.163 nan 4.420 nan 0.000 0.257 13 P C -0.045 177.234 177.300 -0.036 0.000 1.281 13 P CA -0.026 63.058 63.100 -0.026 0.000 0.826 13 P CB 0.298 31.985 31.700 -0.022 0.000 1.237 14 V N 1.793 121.679 119.914 -0.045 0.000 2.439 14 V HA 0.095 4.212 4.120 -0.005 0.000 0.271 14 V C 0.304 176.372 176.094 -0.044 0.000 1.040 14 V CA 0.341 62.606 62.300 -0.058 0.000 1.002 14 V CB -0.060 31.715 31.823 -0.080 0.000 1.000 14 V HN 0.209 nan 8.190 nan 0.000 0.477 15 Q N 3.364 123.140 119.800 -0.040 0.000 2.315 15 Q HA 0.800 5.137 4.340 -0.005 0.000 0.273 15 Q C -0.206 175.778 176.000 -0.027 0.000 1.053 15 Q CA -0.705 55.080 55.803 -0.030 0.000 0.817 15 Q CB 2.789 31.512 28.738 -0.025 0.000 1.326 15 Q HN 0.863 nan 8.270 nan 0.000 0.423 16 G N 1.283 110.072 108.800 -0.019 0.000 2.673 16 G HA2 0.653 4.610 3.960 -0.005 0.000 0.292 16 G HA3 0.653 4.610 3.960 -0.005 0.000 0.292 16 G C -1.507 173.382 174.900 -0.019 0.000 1.450 16 G CA -0.624 44.466 45.100 -0.017 0.000 0.837 16 G HN 0.486 nan 8.290 nan 0.000 0.505 17 I N 2.043 122.591 120.570 -0.036 0.000 2.410 17 I HA 0.364 4.531 4.170 -0.005 0.000 0.286 17 I C -0.604 175.448 176.117 -0.110 0.000 1.009 17 I CA -0.787 60.476 61.300 -0.061 0.000 1.111 17 I CB 1.706 39.664 38.000 -0.071 0.000 1.262 17 I HN 0.132 nan 8.210 nan 0.000 0.443 18 I N 5.324 125.833 120.570 -0.103 0.000 2.377 18 I HA 0.352 4.519 4.170 -0.005 0.000 0.293 18 I C -0.408 175.477 176.117 -0.386 0.000 0.987 18 I CA -0.581 60.584 61.300 -0.224 0.000 1.185 18 I CB 1.391 39.342 38.000 -0.081 0.000 1.341 18 I HN 0.566 nan 8.210 nan 0.000 0.455 19 N N 5.582 123.805 118.700 -0.796 0.000 2.361 19 N HA 0.652 5.389 4.740 -0.005 0.000 0.302 19 N C -1.278 173.625 175.510 -1.013 0.000 1.074 19 N CA -0.367 52.089 53.050 -0.991 0.000 0.850 19 N CB 1.716 39.060 38.487 -1.904 0.000 1.228 19 N HN 0.237 nan 8.380 nan 0.000 0.491 20 F N 0.297 120.058 119.950 -0.316 0.000 2.532 20 F HA 0.498 5.021 4.527 -0.006 0.000 0.321 20 F C 0.233 176.145 175.800 0.186 0.000 1.089 20 F CA -0.762 57.250 58.000 0.020 0.000 0.926 20 F CB 1.841 40.858 39.000 0.028 0.000 1.168 20 F HN 0.328 nan 8.300 nan 0.000 0.459 21 E N 2.209 122.726 120.200 0.527 0.000 2.304 21 E HA 0.237 4.584 4.350 -0.005 0.000 0.277 21 E C -1.814 174.947 176.600 0.268 0.000 0.898 21 E CA -0.658 55.980 56.400 0.396 0.000 0.764 21 E CB 1.944 31.921 29.700 0.461 0.000 1.216 21 E HN 0.755 nan 8.360 nan 0.000 0.419 22 Q N 5.092 125.008 119.800 0.193 0.000 2.464 22 Q HA 0.213 4.550 4.340 -0.005 0.000 0.256 22 Q C 0.316 176.376 176.000 0.101 0.000 1.020 22 Q CA -0.623 55.263 55.803 0.138 0.000 0.716 22 Q CB 0.828 29.644 28.738 0.129 0.000 1.230 22 Q HN 0.452 nan 8.270 nan 0.000 0.494 23 K N 1.262 121.711 120.400 0.083 0.000 2.107 23 K HA -0.177 4.140 4.320 -0.005 0.000 0.211 23 K C 0.357 176.986 176.600 0.049 0.000 1.049 23 K CA 1.644 57.966 56.287 0.058 0.000 0.927 23 K CB 0.135 32.660 32.500 0.041 0.000 0.714 23 K HN 0.750 nan 8.250 nan 0.000 0.452 24 E N -1.385 118.845 120.200 0.049 0.000 2.356 24 E HA 0.194 4.541 4.350 -0.005 0.000 0.275 24 E C 0.269 176.894 176.600 0.042 0.000 0.904 24 E CA -0.199 56.225 56.400 0.039 0.000 0.757 24 E CB 1.665 31.384 29.700 0.031 0.000 1.232 24 E HN -0.105 nan 8.360 nan 0.000 0.442 25 S N 2.268 117.988 115.700 0.034 0.000 2.402 25 S HA -0.193 4.274 4.470 -0.005 0.000 0.229 25 S C 1.203 175.822 174.600 0.033 0.000 1.021 25 S CA 1.714 59.933 58.200 0.033 0.000 0.974 25 S CB -0.601 62.612 63.200 0.023 0.000 0.800 25 S HN 0.646 nan 8.310 nan 0.000 0.484 26 N N 1.525 120.242 118.700 0.028 0.000 2.416 26 N HA 0.093 4.830 4.740 -0.005 0.000 0.177 26 N C 1.129 176.662 175.510 0.038 0.000 1.036 26 N CA 0.728 53.794 53.050 0.027 0.000 0.901 26 N CB -0.906 37.593 38.487 0.019 0.000 0.976 26 N HN 0.459 nan 8.380 nan 0.000 0.444 27 G N 1.718 110.544 108.800 0.044 0.000 2.588 27 G HA2 0.353 4.310 3.960 -0.005 0.000 0.278 27 G HA3 0.353 4.310 3.960 -0.005 0.000 0.278 27 G C -2.577 172.363 174.900 0.066 0.000 1.307 27 G CA -0.804 44.325 45.100 0.049 0.000 1.016 27 G HN 0.134 nan 8.290 nan 0.000 0.503 28 P HA 0.283 nan 4.420 nan 0.000 0.279 28 P C -0.445 176.922 177.300 0.111 0.000 1.239 28 P CA -0.434 62.716 63.100 0.083 0.000 0.789 28 P CB 1.403 33.143 31.700 0.066 0.000 0.933 29 V N 4.238 124.240 119.914 0.145 0.000 2.432 29 V HA 0.160 4.277 4.120 -0.005 0.000 0.271 29 V C 0.874 177.095 176.094 0.212 0.000 1.046 29 V CA -0.315 62.107 62.300 0.203 0.000 0.945 29 V CB 0.219 32.199 31.823 0.261 0.000 0.992 29 V HN 0.428 nan 8.190 nan 0.000 0.471 30 K N 3.433 123.970 120.400 0.230 0.000 2.297 30 K HA 0.497 4.814 4.320 -0.005 0.000 0.286 30 K C -0.580 176.230 176.600 0.350 0.000 1.053 30 K CA -0.180 56.248 56.287 0.234 0.000 0.940 30 K CB 1.709 34.300 32.500 0.152 0.000 1.019 30 K HN 0.533 nan 8.250 nan 0.000 0.475 31 V N 5.103 125.166 119.914 0.249 0.000 2.540 31 V HA 0.748 4.865 4.120 -0.005 0.000 0.302 31 V C -1.924 174.286 176.094 0.194 0.000 1.035 31 V CA -0.475 61.863 62.300 0.064 0.000 0.873 31 V CB 0.622 32.317 31.823 -0.213 0.000 0.992 31 V HN 0.904 nan 8.190 nan 0.000 0.428 32 W N 5.020 126.188 121.300 -0.220 0.000 3.573 32 W HA 0.928 5.584 4.660 -0.006 0.000 0.306 32 W C -0.574 175.874 176.519 -0.117 0.000 1.227 32 W CA -0.002 57.264 57.345 -0.132 0.000 1.212 32 W CB 0.768 30.177 29.460 -0.085 0.000 1.331 32 W HN 1.117 nan 8.180 nan 0.000 0.524 33 G N 0.746 109.533 108.800 -0.022 0.000 2.364 33 G HA2 0.516 4.473 3.960 -0.005 0.000 0.286 33 G HA3 0.516 4.473 3.960 -0.005 0.000 0.286 33 G C -1.697 173.178 174.900 -0.041 0.000 1.241 33 G CA -0.218 44.815 45.100 -0.112 0.000 0.887 33 G HN 1.052 nan 8.290 nan 0.000 0.484 34 S N -1.223 114.446 115.700 -0.051 0.000 2.564 34 S HA 0.793 5.260 4.470 -0.005 0.000 0.274 34 S C -1.413 173.161 174.600 -0.044 0.000 1.124 34 S CA -0.675 57.501 58.200 -0.041 0.000 0.869 34 S CB 1.246 64.433 63.200 -0.021 0.000 1.105 34 S HN 0.735 nan 8.310 nan 0.000 0.472 35 I N 4.033 124.573 120.570 -0.049 0.000 2.499 35 I HA 0.484 4.651 4.170 -0.005 0.000 0.288 35 I C -0.297 175.790 176.117 -0.051 0.000 1.048 35 I CA -0.761 60.511 61.300 -0.046 0.000 1.062 35 I CB 2.082 40.051 38.000 -0.051 0.000 1.238 35 I HN 0.630 nan 8.210 nan 0.000 0.426 36 K N 3.621 123.994 120.400 -0.046 0.000 2.306 36 K HA 0.762 5.079 4.320 -0.005 0.000 0.236 36 K C 0.567 177.136 176.600 -0.052 0.000 1.013 36 K CA -0.115 56.147 56.287 -0.042 0.000 0.857 36 K CB 2.002 34.486 32.500 -0.028 0.000 1.214 36 K HN 0.765 nan 8.250 nan 0.000 0.449 37 G N 0.176 108.950 108.800 -0.044 0.000 2.143 37 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.248 37 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.248 37 G C -0.486 174.371 174.900 -0.070 0.000 0.991 37 G CA 0.129 45.201 45.100 -0.047 0.000 0.689 37 G HN 0.274 nan 8.290 nan 0.000 0.522 38 L N 1.345 122.512 121.223 -0.094 0.000 2.343 38 L HA 0.661 4.998 4.340 -0.005 0.000 0.275 38 L C 1.451 178.320 176.870 -0.003 0.000 1.056 38 L CA -0.126 54.621 54.840 -0.155 0.000 0.804 38 L CB 1.065 42.929 42.059 -0.326 0.000 1.203 38 L HN 0.437 nan 8.230 nan 0.000 0.440 39 T N -0.792 113.814 114.554 0.087 0.000 2.919 39 T HA 0.153 4.500 4.350 -0.005 0.000 0.302 39 T C 0.320 175.160 174.700 0.233 0.000 1.031 39 T CA -0.621 61.570 62.100 0.152 0.000 1.127 39 T CB 0.480 69.442 68.868 0.156 0.000 0.952 39 T HN 0.595 nan 8.240 nan 0.000 0.540 40 E N 1.609 121.879 120.200 0.117 0.000 2.508 40 E HA 0.350 4.697 4.350 -0.005 0.000 0.266 40 E C 0.973 177.610 176.600 0.062 0.000 1.010 40 E CA 1.074 57.524 56.400 0.084 0.000 0.955 40 E CB -0.439 29.286 29.700 0.041 0.000 0.946 40 E HN 1.185 nan 8.360 nan 0.000 0.454 41 G N 1.973 110.794 108.800 0.036 0.000 2.451 41 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.208 41 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.208 41 G C -1.416 173.434 174.900 -0.085 0.000 1.248 41 G CA -0.388 44.693 45.100 -0.032 0.000 0.989 41 G HN 0.512 nan 8.290 nan 0.000 0.559 42 L N 1.842 122.939 121.223 -0.210 0.000 2.309 42 L HA 0.680 5.017 4.340 -0.005 0.000 0.282 42 L C 0.049 176.622 176.870 -0.494 0.000 1.036 42 L CA -0.556 54.157 54.840 -0.212 0.000 0.806 42 L CB 1.488 43.487 42.059 -0.100 0.000 1.220 42 L HN 0.638 nan 8.230 nan 0.000 0.429 43 H N 2.251 121.337 119.070 0.026 0.000 2.658 43 H HA 0.362 4.914 4.556 -0.005 0.000 0.337 43 H C 0.157 175.525 175.328 0.067 0.000 1.009 43 H CA -0.813 55.271 56.048 0.059 0.000 1.231 43 H CB 1.688 31.488 29.762 0.063 0.000 1.508 43 H HN 0.757 nan 8.280 nan 0.000 0.517 44 G N 1.860 110.738 108.800 0.130 0.000 2.368 44 G HA2 0.057 4.014 3.960 -0.005 0.000 0.233 44 G HA3 0.057 4.014 3.960 -0.005 0.000 0.233 44 G C -0.805 174.070 174.900 -0.040 0.000 1.267 44 G CA 0.194 45.253 45.100 -0.069 0.000 0.873 44 G HN 0.448 nan 8.290 nan 0.000 0.539 45 F N 2.792 122.470 119.950 -0.455 0.000 2.716 45 F HA 0.476 5.000 4.527 -0.006 0.000 0.354 45 F C -0.181 175.535 175.800 -0.139 0.000 1.168 45 F CA -0.892 57.004 58.000 -0.172 0.000 1.045 45 F CB 1.041 40.027 39.000 -0.022 0.000 1.311 45 F HN 0.612 nan 8.300 nan 0.000 0.477 46 H N 2.940 121.996 119.070 -0.024 0.000 2.821 46 H HA 0.692 5.246 4.556 -0.003 0.000 0.373 46 H C -1.181 174.079 175.328 -0.114 0.000 1.165 46 H CA -1.509 54.464 56.048 -0.125 0.000 1.154 46 H CB 2.390 31.988 29.762 -0.273 0.000 1.765 46 H HN 0.218 nan 8.280 nan 0.000 0.549 47 V N 2.909 122.824 119.914 0.001 0.000 2.383 47 V HA 0.143 4.260 4.120 -0.005 0.000 0.275 47 V C 0.132 176.213 176.094 -0.021 0.000 1.036 47 V CA -0.494 61.813 62.300 0.011 0.000 0.889 47 V CB 0.534 32.371 31.823 0.023 0.000 0.985 47 V HN 0.720 nan 8.190 nan 0.000 0.459 48 H N 2.426 121.457 119.070 -0.066 0.000 2.615 48 H HA 0.319 4.873 4.556 -0.002 0.000 0.346 48 H C 0.716 175.943 175.328 -0.169 0.000 1.200 48 H CA -0.493 55.521 56.048 -0.058 0.000 1.264 48 H CB 2.632 32.390 29.762 -0.007 0.000 1.699 48 H HN 0.743 nan 8.280 nan 0.000 0.567 49 E N 1.497 121.581 120.200 -0.194 0.000 2.076 49 E HA -0.040 4.307 4.350 -0.005 0.000 0.190 49 E C -0.398 175.776 176.600 -0.710 0.000 0.979 49 E CA 0.645 56.724 56.400 -0.536 0.000 0.807 49 E CB 0.306 29.545 29.700 -0.768 0.000 0.761 49 E HN 0.231 nan 8.360 nan 0.000 0.454 50 F N -0.302 119.644 119.950 -0.006 0.000 2.397 50 F HA 0.421 4.946 4.527 -0.003 0.000 0.331 50 F C 1.112 176.878 175.800 -0.055 0.000 1.090 50 F CA -0.785 57.190 58.000 -0.042 0.000 1.065 50 F CB 1.264 40.254 39.000 -0.017 0.000 1.184 50 F HN -0.133 nan 8.300 nan 0.000 0.499 51 G N 0.842 109.713 108.800 0.119 0.000 3.471 51 G HA2 0.067 4.024 3.960 -0.005 0.000 0.254 51 G HA3 0.067 4.024 3.960 -0.005 0.000 0.254 51 G C -0.721 174.210 174.900 0.051 0.000 1.199 51 G CA -0.107 45.016 45.100 0.039 0.000 1.683 51 G HN 0.518 nan 8.290 nan 0.000 0.625 52 D N 0.275 120.730 120.400 0.092 0.000 2.441 52 D HA 0.134 4.771 4.640 -0.005 0.000 0.231 52 D C 0.236 176.552 176.300 0.025 0.000 1.073 52 D CA -0.686 53.341 54.000 0.045 0.000 0.850 52 D CB 1.127 41.949 40.800 0.037 0.000 1.062 52 D HN 0.079 nan 8.370 nan 0.000 0.524 53 N N 1.791 120.491 118.700 -0.000 0.000 2.238 53 N HA -0.031 4.706 4.740 -0.005 0.000 0.222 53 N C 1.262 176.764 175.510 -0.015 0.000 1.133 53 N CA 0.293 53.336 53.050 -0.011 0.000 0.854 53 N CB 0.359 38.835 38.487 -0.018 0.000 1.041 53 N HN 0.370 nan 8.380 nan 0.000 0.510 54 T N -3.374 111.171 114.554 -0.015 0.000 2.833 54 T HA -0.028 4.319 4.350 -0.005 0.000 0.269 54 T C 1.169 175.859 174.700 -0.017 0.000 1.054 54 T CA 1.055 63.143 62.100 -0.020 0.000 1.135 54 T CB -0.117 68.735 68.868 -0.027 0.000 0.869 54 T HN 0.153 nan 8.240 nan 0.000 0.466 55 A N 0.575 123.386 122.820 -0.014 0.000 2.749 55 A HA 0.741 5.058 4.320 -0.005 0.000 0.299 55 A C 1.081 178.657 177.584 -0.014 0.000 1.105 55 A CA -0.003 52.027 52.037 -0.012 0.000 0.987 55 A CB -0.648 18.347 19.000 -0.009 0.000 1.180 55 A HN 1.208 nan 8.150 nan 0.000 0.528 56 G N -1.196 107.593 108.800 -0.019 0.000 2.632 56 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.224 56 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.224 56 G C 0.830 175.708 174.900 -0.037 0.000 1.341 56 G CA -0.283 44.800 45.100 -0.028 0.000 0.880 56 G HN 0.749 nan 8.290 nan 0.000 0.566 57 c N 0.070 118.635 118.600 -0.059 0.000 2.449 57 c HA 0.124 4.691 4.570 -0.005 0.000 0.283 57 c C 3.047 177.083 174.090 -0.091 0.000 1.453 57 c CA 1.736 58.007 56.329 -0.096 0.000 1.779 57 c CB -1.602 40.819 42.510 -0.148 0.000 1.779 57 c HN 0.836 nan 8.230 nan 0.000 0.546 58 T N 0.833 115.361 114.554 -0.042 0.000 2.821 58 T HA -0.118 4.229 4.350 -0.005 0.000 0.267 58 T C 2.004 176.729 174.700 0.041 0.000 1.046 58 T CA 1.688 63.787 62.100 -0.002 0.000 1.139 58 T CB -0.237 68.635 68.868 0.007 0.000 0.871 58 T HN 0.580 nan 8.240 nan 0.000 0.454 59 S N 1.511 117.232 115.700 0.035 0.000 2.441 59 S HA -0.162 4.305 4.470 -0.005 0.000 0.242 59 S C 2.329 177.025 174.600 0.160 0.000 1.018 59 S CA 0.936 59.174 58.200 0.064 0.000 0.988 59 S CB -0.414 62.800 63.200 0.024 0.000 0.778 59 S HN 0.614 nan 8.310 nan 0.000 0.498 60 A N 0.793 123.688 122.820 0.126 0.000 2.119 60 A HA 0.436 4.753 4.320 -0.005 0.000 0.217 60 A C 1.492 179.236 177.584 0.267 0.000 1.153 60 A CA 1.093 53.226 52.037 0.160 0.000 0.692 60 A CB -1.044 17.955 19.000 -0.001 0.000 0.799 60 A HN 0.892 nan 8.150 nan 0.000 0.458 61 G N -0.835 108.141 108.800 0.293 0.000 2.562 61 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.250 61 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.250 61 G C -2.457 172.634 174.900 0.317 0.000 1.269 61 G CA -0.134 45.162 45.100 0.327 0.000 0.919 61 G HN 0.500 nan 8.290 nan 0.000 0.574 62 P HA 0.247 nan 4.420 nan 0.000 0.289 62 P C 0.108 177.397 177.300 -0.017 0.000 1.299 62 P CA -0.440 62.728 63.100 0.114 0.000 0.766 62 P CB 0.213 31.913 31.700 -0.001 0.000 1.226 63 H N -1.304 117.544 119.070 -0.370 0.000 2.852 63 H HA -0.001 4.551 4.556 -0.006 0.000 0.362 63 H C -0.211 174.956 175.328 -0.267 0.000 1.122 63 H CA -0.271 55.499 56.048 -0.464 0.000 1.419 63 H CB 0.099 29.646 29.762 -0.359 0.000 1.401 63 H HN 0.267 nan 8.280 nan 0.000 0.609 64 F N 3.570 123.368 119.950 -0.253 0.000 2.462 64 F HA 0.065 4.594 4.527 0.003 0.000 0.360 64 F C -0.024 175.650 175.800 -0.210 0.000 1.134 64 F CA -0.836 57.025 58.000 -0.232 0.000 1.148 64 F CB -0.271 38.613 39.000 -0.195 0.000 1.147 64 F HN 0.405 nan 8.300 nan 0.000 0.550 65 N N 8.088 126.518 118.700 -0.449 0.000 2.733 65 N HA 0.344 5.081 4.740 -0.005 0.000 0.271 65 N C -2.154 173.102 175.510 -0.425 0.000 1.720 65 N CA -1.658 51.093 53.050 -0.499 0.000 0.803 65 N CB 0.735 38.839 38.487 -0.638 0.000 1.208 65 N HN 0.246 nan 8.380 nan 0.000 0.498 66 P HA -0.007 nan 4.420 nan 0.000 0.225 66 P C 0.728 177.933 177.300 -0.159 0.000 1.156 66 P CA 0.669 63.588 63.100 -0.301 0.000 0.787 66 P CB 0.525 32.038 31.700 -0.312 0.000 0.802 67 L N -0.373 120.747 121.223 -0.171 0.000 2.645 67 L HA 0.143 4.480 4.340 -0.005 0.000 0.234 67 L C 0.407 177.243 176.870 -0.057 0.000 1.165 67 L CA -0.121 54.676 54.840 -0.072 0.000 0.944 67 L CB -0.922 41.114 42.059 -0.038 0.000 1.149 67 L HN -0.141 nan 8.230 nan 0.000 0.446 68 S N 0.514 116.166 115.700 -0.080 0.000 3.486 68 S HA -0.219 4.248 4.470 -0.005 0.000 0.371 68 S C 0.604 175.199 174.600 -0.009 0.000 1.001 68 S CA 0.807 58.975 58.200 -0.054 0.000 1.164 68 S CB -1.186 61.991 63.200 -0.039 0.000 0.911 68 S HN 0.531 nan 8.310 nan 0.000 0.472 69 R N 0.585 121.103 120.500 0.029 0.000 2.607 69 R HA 0.492 4.829 4.340 -0.005 0.000 0.261 69 R C 0.402 176.781 176.300 0.132 0.000 1.051 69 R CA -0.800 55.336 56.100 0.060 0.000 1.110 69 R CB 0.751 31.071 30.300 0.033 0.000 1.158 69 R HN 0.194 nan 8.270 nan 0.000 0.543 70 K N 0.697 121.123 120.400 0.042 0.000 2.202 70 K HA 0.026 4.343 4.320 -0.005 0.000 0.264 70 K C -0.225 176.278 176.600 -0.161 0.000 1.010 70 K CA -0.304 55.992 56.287 0.015 0.000 0.940 70 K CB 0.386 32.870 32.500 -0.027 0.000 0.983 70 K HN 0.457 nan 8.250 nan 0.000 0.475 71 H N 0.016 118.835 119.070 -0.420 0.000 2.964 71 H HA 0.200 4.754 4.556 -0.002 0.000 0.328 71 H C 0.085 175.196 175.328 -0.362 0.000 1.030 71 H CA 1.000 56.582 56.048 -0.776 0.000 1.445 71 H CB 0.344 29.745 29.762 -0.602 0.000 1.449 71 H HN 0.648 nan 8.280 nan 0.000 0.581 72 G N 2.257 110.534 108.800 -0.871 0.000 3.058 72 G HA2 0.512 4.469 3.960 -0.005 0.000 0.282 72 G HA3 0.512 4.469 3.960 -0.005 0.000 0.282 72 G C -0.230 174.335 174.900 -0.559 0.000 1.248 72 G CA -0.544 44.163 45.100 -0.656 0.000 0.822 72 G HN 0.895 nan 8.290 nan 0.000 0.579 73 G N -0.721 107.919 108.800 -0.267 0.000 2.504 73 G HA2 0.532 4.489 3.960 -0.005 0.000 0.288 73 G HA3 0.532 4.489 3.960 -0.005 0.000 0.288 73 G C -1.095 173.766 174.900 -0.066 0.000 1.182 73 G CA -0.895 44.133 45.100 -0.120 0.000 0.894 73 G HN 0.302 nan 8.290 nan 0.000 0.521 74 P HA -0.070 nan 4.420 nan 0.000 0.221 74 P C 1.234 178.542 177.300 0.013 0.000 1.145 74 P CA 1.145 64.264 63.100 0.031 0.000 0.795 74 P CB 0.341 32.087 31.700 0.077 0.000 0.775 75 K N -0.874 119.526 120.400 0.000 0.000 2.365 75 K HA 0.016 4.333 4.320 -0.005 0.000 0.197 75 K C 0.297 176.888 176.600 -0.014 0.000 1.042 75 K CA 0.199 56.486 56.287 -0.000 0.000 0.987 75 K CB -0.015 32.485 32.500 -0.000 0.000 0.779 75 K HN 0.201 nan 8.250 nan 0.000 0.484 76 D N 0.634 121.013 120.400 -0.035 0.000 2.339 76 D HA -0.038 4.599 4.640 -0.005 0.000 0.245 76 D C 0.906 177.184 176.300 -0.037 0.000 1.115 76 D CA 0.105 54.077 54.000 -0.047 0.000 0.917 76 D CB 1.508 42.259 40.800 -0.082 0.000 1.192 76 D HN -0.061 nan 8.370 nan 0.000 0.428 77 E N 0.724 120.905 120.200 -0.031 0.000 2.046 77 E HA -0.151 4.196 4.350 -0.005 0.000 0.190 77 E C 0.087 176.668 176.600 -0.032 0.000 0.982 77 E CA 0.943 57.330 56.400 -0.021 0.000 0.800 77 E CB 0.106 29.797 29.700 -0.014 0.000 0.756 77 E HN 0.398 nan 8.360 nan 0.000 0.449 78 E N 0.596 120.768 120.200 -0.047 0.000 2.105 78 E HA 0.254 4.601 4.350 -0.005 0.000 0.285 78 E C -0.681 175.857 176.600 -0.103 0.000 1.055 78 E CA -0.238 56.127 56.400 -0.058 0.000 0.843 78 E CB 0.190 29.856 29.700 -0.056 0.000 1.067 78 E HN 0.235 nan 8.360 nan 0.000 0.398 79 R N 2.039 122.480 120.500 -0.097 0.000 2.774 79 R HA 0.347 4.684 4.340 -0.005 0.000 0.279 79 R C -1.008 175.269 176.300 -0.038 0.000 1.022 79 R CA -0.934 55.073 56.100 -0.156 0.000 0.855 79 R CB 0.497 30.717 30.300 -0.134 0.000 1.279 79 R HN 0.468 nan 8.270 nan 0.000 0.485 80 H N -0.195 118.836 119.070 -0.064 0.000 2.562 80 H HA 0.165 4.716 4.556 -0.008 0.000 0.352 80 H C 1.052 176.284 175.328 -0.159 0.000 1.125 80 H CA -0.752 55.233 56.048 -0.105 0.000 1.379 80 H CB 1.865 31.626 29.762 -0.002 0.000 1.464 80 H HN 0.289 nan 8.280 nan 0.000 0.563 81 V N 2.571 122.368 119.914 -0.196 0.000 2.324 81 V HA -0.258 3.859 4.120 -0.005 0.000 0.250 81 V C 2.390 178.448 176.094 -0.060 0.000 1.060 81 V CA 2.317 64.445 62.300 -0.286 0.000 1.042 81 V CB -0.817 30.577 31.823 -0.715 0.000 0.650 81 V HN 1.095 nan 8.190 nan 0.000 0.450 82 G N -0.653 108.141 108.800 -0.009 0.000 2.586 82 G HA2 -0.136 3.821 3.960 -0.005 0.000 0.215 82 G HA3 -0.136 3.821 3.960 -0.005 0.000 0.215 82 G C 0.322 175.248 174.900 0.042 0.000 1.128 82 G CA 0.255 45.382 45.100 0.045 0.000 0.774 82 G HN 0.475 nan 8.290 nan 0.000 0.543 83 D N 0.458 120.913 120.400 0.091 0.000 2.468 83 D HA 0.286 4.923 4.640 -0.005 0.000 0.218 83 D C 0.969 177.383 176.300 0.190 0.000 1.155 83 D CA -0.096 53.994 54.000 0.151 0.000 0.924 83 D CB 1.011 41.839 40.800 0.047 0.000 1.029 83 D HN 0.097 nan 8.370 nan 0.000 0.515 84 L N 1.183 122.582 121.223 0.293 0.000 2.769 84 L HA 0.265 4.602 4.340 -0.005 0.000 0.240 84 L C 1.513 178.577 176.870 0.322 0.000 1.163 84 L CA -0.236 54.776 54.840 0.288 0.000 0.962 84 L CB -0.105 42.147 42.059 0.321 0.000 1.258 84 L HN 0.532 nan 8.230 nan 0.000 0.513 85 G N 0.950 109.936 108.800 0.310 0.000 2.527 85 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.262 85 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.262 85 G C -0.253 174.775 174.900 0.213 0.000 1.153 85 G CA -0.399 44.840 45.100 0.232 0.000 0.954 85 G HN 0.281 nan 8.290 nan 0.000 0.552 86 N N 0.037 118.817 118.700 0.134 0.000 2.260 86 N HA 0.584 5.321 4.740 -0.005 0.000 0.293 86 N C -0.059 175.448 175.510 -0.004 0.000 1.058 86 N CA 0.289 53.386 53.050 0.079 0.000 0.824 86 N CB 2.399 40.911 38.487 0.043 0.000 1.551 86 N HN 1.288 nan 8.380 nan 0.000 0.475 87 V N -0.800 119.080 119.914 -0.057 0.000 2.837 87 V HA 0.716 4.833 4.120 -0.005 0.000 0.310 87 V C 0.177 176.257 176.094 -0.023 0.000 1.059 87 V CA -0.293 61.913 62.300 -0.155 0.000 1.004 87 V CB 1.518 33.127 31.823 -0.356 0.000 1.045 87 V HN 0.569 nan 8.190 nan 0.000 0.465 88 T N 3.173 117.707 114.554 -0.033 0.000 2.788 88 T HA 0.707 5.054 4.350 -0.005 0.000 0.296 88 T C 0.105 174.826 174.700 0.034 0.000 1.009 88 T CA 0.184 62.290 62.100 0.009 0.000 0.949 88 T CB 0.930 69.791 68.868 -0.013 0.000 0.946 88 T HN 1.294 nan 8.240 nan 0.000 0.453 89 A N 3.886 126.768 122.820 0.104 0.000 2.362 89 A HA 0.509 4.826 4.320 -0.005 0.000 0.276 89 A C 0.642 178.253 177.584 0.045 0.000 1.153 89 A CA -0.840 51.244 52.037 0.079 0.000 0.813 89 A CB 0.016 19.095 19.000 0.131 0.000 1.081 89 A HN 0.881 nan 8.150 nan 0.000 0.507 90 D N 2.085 122.497 120.400 0.021 0.000 2.346 90 D HA -0.034 4.603 4.640 -0.005 0.000 0.249 90 D C 1.157 177.468 176.300 0.019 0.000 1.308 90 D CA 0.225 54.233 54.000 0.014 0.000 0.987 90 D CB 0.403 41.206 40.800 0.005 0.000 1.114 90 D HN 0.562 nan 8.370 nan 0.000 0.529 91 K N -1.020 119.388 120.400 0.013 0.000 2.211 91 K HA -0.116 4.201 4.320 -0.005 0.000 0.203 91 K C 0.305 176.912 176.600 0.013 0.000 1.050 91 K CA 1.112 57.407 56.287 0.013 0.000 0.945 91 K CB -0.178 32.327 32.500 0.009 0.000 0.732 91 K HN 0.284 nan 8.250 nan 0.000 0.451 92 D N 0.522 120.927 120.400 0.009 0.000 2.328 92 D HA 0.064 4.701 4.640 -0.005 0.000 0.221 92 D C 0.799 177.101 176.300 0.004 0.000 1.072 92 D CA 0.797 54.800 54.000 0.005 0.000 0.850 92 D CB 0.780 41.581 40.800 0.002 0.000 0.922 92 D HN 0.530 nan 8.370 nan 0.000 0.516 93 G N 0.629 109.435 108.800 0.009 0.000 2.132 93 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.234 93 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.234 93 G C 0.241 175.135 174.900 -0.011 0.000 0.989 93 G CA -0.050 45.054 45.100 0.006 0.000 0.676 93 G HN 0.273 nan 8.290 nan 0.000 0.522 94 V N 1.052 120.961 119.914 -0.007 0.000 2.350 94 V HA 0.726 4.843 4.120 -0.005 0.000 0.276 94 V C 0.677 176.761 176.094 -0.017 0.000 1.028 94 V CA -0.109 62.181 62.300 -0.017 0.000 0.860 94 V CB 1.411 33.226 31.823 -0.013 0.000 0.990 94 V HN 1.075 nan 8.190 nan 0.000 0.453 95 A N 3.730 126.530 122.820 -0.034 0.000 2.252 95 A HA 0.553 4.870 4.320 -0.005 0.000 0.309 95 A C -0.343 177.204 177.584 -0.063 0.000 1.285 95 A CA -0.426 51.582 52.037 -0.048 0.000 0.900 95 A CB 0.331 19.289 19.000 -0.069 0.000 1.157 95 A HN 0.788 nan 8.150 nan 0.000 0.536 96 D N 2.134 122.502 120.400 -0.053 0.000 2.280 96 D HA 0.438 5.075 4.640 -0.005 0.000 0.243 96 D C -0.515 175.739 176.300 -0.077 0.000 1.129 96 D CA 0.277 54.250 54.000 -0.046 0.000 0.848 96 D CB 1.230 42.017 40.800 -0.022 0.000 1.107 96 D HN 0.199 nan 8.370 nan 0.000 0.471 97 V N 2.866 122.729 119.914 -0.085 0.000 2.394 97 V HA 0.539 4.656 4.120 -0.005 0.000 0.282 97 V C 0.059 176.154 176.094 0.002 0.000 1.031 97 V CA -0.510 61.718 62.300 -0.120 0.000 0.881 97 V CB 1.496 33.181 31.823 -0.231 0.000 0.982 97 V HN 0.545 nan 8.190 nan 0.000 0.451 98 S N 5.438 121.138 115.700 -0.001 0.000 2.750 98 S HA 0.754 5.221 4.470 -0.005 0.000 0.276 98 S C -0.983 173.635 174.600 0.030 0.000 1.165 98 S CA -0.351 57.877 58.200 0.047 0.000 1.047 98 S CB 0.511 63.720 63.200 0.016 0.000 1.056 98 S HN 0.579 nan 8.310 nan 0.000 0.481 99 I N 2.704 123.315 120.570 0.069 0.000 2.894 99 I HA 0.496 4.663 4.170 -0.005 0.000 0.302 99 I C -0.679 175.497 176.117 0.097 0.000 1.188 99 I CA -0.628 60.719 61.300 0.079 0.000 1.014 99 I CB 2.510 40.581 38.000 0.119 0.000 1.242 99 I HN 0.495 nan 8.210 nan 0.000 0.430 100 E N 3.343 123.596 120.200 0.089 0.000 2.246 100 E HA 0.417 4.764 4.350 -0.005 0.000 0.266 100 E C -1.966 174.697 176.600 0.105 0.000 0.880 100 E CA -0.521 55.936 56.400 0.095 0.000 0.762 100 E CB 2.326 32.062 29.700 0.060 0.000 1.180 100 E HN 0.538 nan 8.360 nan 0.000 0.416 101 D N 1.325 121.803 120.400 0.131 0.000 2.738 101 D HA 0.338 4.975 4.640 -0.005 0.000 0.237 101 D C -0.594 175.779 176.300 0.121 0.000 1.123 101 D CA -0.391 53.685 54.000 0.127 0.000 0.856 101 D CB 2.014 42.908 40.800 0.156 0.000 1.552 101 D HN 0.196 nan 8.370 nan 0.000 0.480 102 S N 1.035 116.796 115.700 0.101 0.000 2.650 102 S HA 0.138 4.605 4.470 -0.005 0.000 0.240 102 S C 0.945 175.610 174.600 0.108 0.000 1.007 102 S CA -0.252 58.005 58.200 0.095 0.000 0.984 102 S CB 0.628 63.870 63.200 0.070 0.000 0.910 102 S HN 0.381 nan 8.310 nan 0.000 0.509 103 V N 1.433 121.419 119.914 0.119 0.000 3.151 103 V HA 0.300 4.417 4.120 -0.005 0.000 0.241 103 V C 0.879 177.077 176.094 0.174 0.000 1.173 103 V CA 0.038 62.423 62.300 0.142 0.000 1.154 103 V CB -0.245 31.620 31.823 0.070 0.000 0.898 103 V HN 0.532 nan 8.190 nan 0.000 0.473 104 I N -0.839 119.816 120.570 0.140 0.000 2.938 104 I HA 0.505 4.672 4.170 -0.005 0.000 0.285 104 I C 0.176 176.402 176.117 0.182 0.000 1.182 104 I CA 0.653 62.053 61.300 0.166 0.000 1.388 104 I CB 0.673 38.775 38.000 0.169 0.000 1.390 104 I HN 0.097 nan 8.210 nan 0.000 0.600 105 S N 2.513 118.315 115.700 0.170 0.000 2.625 105 S HA 0.578 5.045 4.470 -0.005 0.000 0.271 105 S C -0.194 174.452 174.600 0.076 0.000 1.161 105 S CA -0.895 57.385 58.200 0.133 0.000 0.820 105 S CB 1.497 64.783 63.200 0.142 0.000 1.137 105 S HN 0.683 nan 8.310 nan 0.000 0.470 106 L N 2.258 123.517 121.223 0.059 0.000 2.818 106 L HA 0.400 4.737 4.340 -0.005 0.000 0.243 106 L C -0.097 176.783 176.870 0.018 0.000 1.185 106 L CA -0.150 54.699 54.840 0.015 0.000 0.988 106 L CB -0.094 41.979 42.059 0.023 0.000 1.292 106 L HN 0.594 nan 8.230 nan 0.000 0.519 107 S N -1.644 114.078 115.700 0.038 0.000 2.588 107 S HA 0.849 5.316 4.470 -0.005 0.000 0.269 107 S C -0.144 174.484 174.600 0.047 0.000 1.157 107 S CA -0.320 57.899 58.200 0.032 0.000 0.824 107 S CB 2.147 65.364 63.200 0.027 0.000 1.126 107 S HN 0.335 nan 8.310 nan 0.000 0.464 108 G N 1.066 109.888 108.800 0.037 0.000 2.698 108 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.225 108 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.225 108 G C -0.216 174.729 174.900 0.076 0.000 1.345 108 G CA 0.220 45.340 45.100 0.035 0.000 0.871 108 G HN 0.722 nan 8.290 nan 0.000 0.540 109 D N -0.377 120.061 120.400 0.064 0.000 2.221 109 D HA -0.057 4.580 4.640 -0.005 0.000 0.204 109 D C 1.626 178.139 176.300 0.354 0.000 0.982 109 D CA 1.619 55.703 54.000 0.141 0.000 0.857 109 D CB -0.110 40.729 40.800 0.066 0.000 0.934 109 D HN 0.632 nan 8.370 nan 0.000 0.475 110 H N -1.207 117.960 119.070 0.161 0.000 2.542 110 H HA 0.171 4.721 4.556 -0.010 0.000 0.283 110 H C 0.420 175.904 175.328 0.261 0.000 1.059 110 H CA -0.788 55.404 56.048 0.240 0.000 1.162 110 H CB 0.544 30.370 29.762 0.106 0.000 1.539 110 H HN 0.018 nan 8.280 nan 0.000 0.543 111 C N 2.596 122.044 119.300 0.247 0.000 2.596 111 C HA -0.011 4.446 4.460 -0.005 0.000 0.414 111 C C 2.105 177.053 174.990 -0.071 0.000 1.396 111 C CA -0.045 59.018 59.018 0.076 0.000 1.698 111 C CB -1.277 26.476 27.740 0.021 0.000 2.572 111 C HN 0.674 nan 8.230 nan 0.000 0.604 112 I N 2.935 123.424 120.570 -0.135 0.000 3.968 112 I HA 0.191 4.358 4.170 -0.005 0.000 0.328 112 I C 0.934 176.863 176.117 -0.313 0.000 1.290 112 I CA 0.030 61.153 61.300 -0.295 0.000 1.163 112 I CB -0.630 37.225 38.000 -0.241 0.000 1.024 112 I HN 0.523 nan 8.210 nan 0.000 0.413 113 T N 2.789 117.199 114.554 -0.241 0.000 2.902 113 T HA 0.325 4.672 4.350 -0.005 0.000 0.301 113 T C 1.204 175.795 174.700 -0.182 0.000 1.012 113 T CA 1.309 63.284 62.100 -0.209 0.000 1.151 113 T CB 0.784 69.568 68.868 -0.140 0.000 0.946 113 T HN 0.760 nan 8.240 nan 0.000 0.542 114 G N 3.068 111.772 108.800 -0.160 0.000 2.176 114 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.253 114 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.253 114 G C 0.332 175.152 174.900 -0.134 0.000 0.979 114 G CA 0.025 45.053 45.100 -0.120 0.000 0.641 114 G HN 0.682 nan 8.290 nan 0.000 0.530 115 R N -0.501 119.877 120.500 -0.203 0.000 2.719 115 R HA 0.701 5.038 4.340 -0.005 0.000 0.233 115 R C -0.474 175.735 176.300 -0.152 0.000 1.257 115 R CA -0.195 55.770 56.100 -0.225 0.000 1.109 115 R CB 0.727 30.779 30.300 -0.412 0.000 1.447 115 R HN 0.115 nan 8.270 nan 0.000 0.537 116 T N 1.583 116.070 114.554 -0.111 0.000 2.809 116 T HA 0.279 4.626 4.350 -0.005 0.000 0.284 116 T C -0.931 173.740 174.700 -0.048 0.000 0.992 116 T CA -0.606 61.456 62.100 -0.063 0.000 0.957 116 T CB 1.100 69.948 68.868 -0.032 0.000 0.942 116 T HN 0.171 nan 8.240 nan 0.000 0.439 117 L N 5.340 126.527 121.223 -0.060 0.000 2.331 117 L HA 0.589 4.926 4.340 -0.005 0.000 0.278 117 L C -0.813 176.008 176.870 -0.082 0.000 1.106 117 L CA 0.044 54.838 54.840 -0.077 0.000 0.824 117 L CB 0.586 42.609 42.059 -0.060 0.000 1.142 117 L HN 0.412 nan 8.230 nan 0.000 0.443 118 V N 5.819 125.690 119.914 -0.072 0.000 2.540 118 V HA 0.412 4.529 4.120 -0.005 0.000 0.302 118 V C -0.479 175.590 176.094 -0.042 0.000 1.035 118 V CA -0.796 61.428 62.300 -0.127 0.000 0.873 118 V CB 1.802 33.442 31.823 -0.305 0.000 0.992 118 V HN 0.523 nan 8.190 nan 0.000 0.428 119 V N 5.409 125.305 119.914 -0.031 0.000 2.370 119 V HA 0.495 4.612 4.120 -0.005 0.000 0.279 119 V C -0.108 175.982 176.094 -0.007 0.000 1.029 119 V CA -0.164 62.196 62.300 0.101 0.000 0.870 119 V CB 0.850 32.748 31.823 0.124 0.000 0.984 119 V HN 0.889 nan 8.190 nan 0.000 0.451 120 H N 3.777 122.908 119.070 0.103 0.000 2.508 120 H HA 0.255 4.809 4.556 -0.004 0.000 0.344 120 H C 0.736 176.195 175.328 0.220 0.000 1.192 120 H CA 0.029 56.154 56.048 0.128 0.000 1.290 120 H CB 1.859 31.704 29.762 0.139 0.000 1.571 120 H HN 0.805 nan 8.280 nan 0.000 0.555 121 E N 1.567 121.952 120.200 0.309 0.000 2.033 121 E HA -0.153 4.194 4.350 -0.005 0.000 0.199 121 E C -0.250 176.527 176.600 0.294 0.000 1.011 121 E CA 1.403 57.963 56.400 0.267 0.000 0.815 121 E CB 0.274 30.079 29.700 0.175 0.000 0.755 121 E HN 0.444 nan 8.360 nan 0.000 0.451 122 K N -0.337 120.178 120.400 0.192 0.000 2.168 122 K HA 0.501 4.818 4.320 -0.005 0.000 0.239 122 K C -0.592 176.006 176.600 -0.004 0.000 0.999 122 K CA -0.439 55.879 56.287 0.050 0.000 0.900 122 K CB 1.495 34.027 32.500 0.053 0.000 1.111 122 K HN 0.099 nan 8.250 nan 0.000 0.452 123 A N 1.560 124.335 122.820 -0.076 0.000 2.540 123 A HA -0.045 4.272 4.320 -0.005 0.000 0.239 123 A C -0.216 177.389 177.584 0.034 0.000 1.061 123 A CA 0.077 52.091 52.037 -0.039 0.000 0.758 123 A CB -0.201 18.770 19.000 -0.048 0.000 0.991 123 A HN 0.716 nan 8.150 nan 0.000 0.502 124 D N 1.727 122.175 120.400 0.080 0.000 2.343 124 D HA 0.170 4.807 4.640 -0.005 0.000 0.255 124 D C 0.716 177.096 176.300 0.133 0.000 1.187 124 D CA -0.092 54.002 54.000 0.156 0.000 0.875 124 D CB 0.916 41.894 40.800 0.296 0.000 1.136 124 D HN 0.530 nan 8.370 nan 0.000 0.469 125 D N 4.015 124.484 120.400 0.115 0.000 2.378 125 D HA -0.121 4.516 4.640 -0.005 0.000 0.227 125 D C 1.184 177.529 176.300 0.075 0.000 1.012 125 D CA 0.114 54.160 54.000 0.077 0.000 0.905 125 D CB -0.526 40.305 40.800 0.053 0.000 0.895 125 D HN 0.605 nan 8.370 nan 0.000 0.532 126 L N -1.861 119.437 121.223 0.126 0.000 4.291 126 L HA -0.234 4.103 4.340 -0.005 0.000 0.413 126 L C 1.454 178.250 176.870 -0.123 0.000 1.162 126 L CA 0.152 54.983 54.840 -0.015 0.000 0.961 126 L CB -2.048 39.999 42.059 -0.020 0.000 2.095 126 L HN 0.412 nan 8.230 nan 0.000 0.838 127 G N -0.728 108.067 108.800 -0.008 0.000 2.179 127 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.260 127 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.260 127 G C 0.430 175.317 174.900 -0.022 0.000 0.977 127 G CA 0.702 45.784 45.100 -0.030 0.000 0.641 127 G HN 0.382 nan 8.290 nan 0.000 0.533 128 K N 0.770 121.161 120.400 -0.013 0.000 2.827 128 K HA 0.494 4.811 4.320 -0.005 0.000 0.222 128 K C 1.781 178.382 176.600 0.002 0.000 1.114 128 K CA 0.651 56.933 56.287 -0.009 0.000 1.206 128 K CB 0.050 32.542 32.500 -0.013 0.000 1.035 128 K HN 0.326 nan 8.250 nan 0.000 0.464 129 G N -1.220 107.586 108.800 0.010 0.000 2.784 129 G HA2 0.226 4.183 3.960 -0.005 0.000 0.208 129 G HA3 0.226 4.183 3.960 -0.005 0.000 0.208 129 G C 0.848 175.753 174.900 0.007 0.000 1.120 129 G CA 0.180 45.287 45.100 0.012 0.000 0.774 129 G HN 0.393 nan 8.290 nan 0.000 0.528 130 G N 0.098 108.900 108.800 0.004 0.000 2.134 130 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.209 130 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.209 130 G C -0.064 174.837 174.900 0.002 0.000 0.993 130 G CA 0.290 45.391 45.100 0.001 0.000 0.669 130 G HN 1.062 nan 8.290 nan 0.000 0.519 131 N N -1.210 117.491 118.700 0.003 0.000 2.697 131 N HA 0.543 5.280 4.740 -0.005 0.000 0.272 131 N C 0.593 176.103 175.510 -0.000 0.000 1.381 131 N CA -0.350 52.701 53.050 0.002 0.000 0.797 131 N CB 0.646 39.135 38.487 0.003 0.000 1.523 131 N HN 0.011 nan 8.380 nan 0.000 0.518 132 E N -0.485 119.714 120.200 -0.002 0.000 2.051 132 E HA -0.239 4.108 4.350 -0.005 0.000 0.192 132 E C 0.764 177.359 176.600 -0.009 0.000 0.991 132 E CA 1.184 57.582 56.400 -0.004 0.000 0.799 132 E CB 0.046 29.744 29.700 -0.004 0.000 0.748 132 E HN 0.639 nan 8.360 nan 0.000 0.449 133 E N 0.291 120.484 120.200 -0.011 0.000 2.209 133 E HA -0.162 4.185 4.350 -0.005 0.000 0.196 133 E C 1.882 178.463 176.600 -0.031 0.000 0.993 133 E CA 1.065 57.451 56.400 -0.024 0.000 0.819 133 E CB -0.369 29.320 29.700 -0.019 0.000 0.745 133 E HN 0.114 nan 8.360 nan 0.000 0.477 134 S N -1.462 114.236 115.700 -0.004 0.000 2.383 134 S HA -0.153 4.314 4.470 -0.005 0.000 0.229 134 S C 1.915 176.554 174.600 0.065 0.000 1.030 134 S CA 1.798 60.014 58.200 0.026 0.000 1.002 134 S CB -0.417 62.798 63.200 0.025 0.000 0.829 134 S HN 0.377 nan 8.310 nan 0.000 0.467 135 T N 0.333 114.903 114.554 0.026 0.000 3.107 135 T HA 0.252 4.599 4.350 -0.005 0.000 0.249 135 T C 1.272 175.987 174.700 0.024 0.000 1.096 135 T CA 0.168 62.285 62.100 0.028 0.000 1.012 135 T CB -0.061 68.808 68.868 0.001 0.000 0.977 135 T HN 0.478 nan 8.240 nan 0.000 0.527 136 K N -0.004 120.378 120.400 -0.030 0.000 2.273 136 K HA 0.138 4.455 4.320 -0.005 0.000 0.206 136 K C 2.019 178.425 176.600 -0.324 0.000 1.072 136 K CA 1.014 57.253 56.287 -0.080 0.000 0.953 136 K CB 0.152 32.600 32.500 -0.087 0.000 1.043 136 K HN 0.279 nan 8.250 nan 0.000 0.477 137 T N -3.473 110.821 114.554 -0.432 0.000 2.986 137 T HA 0.257 4.604 4.350 -0.005 0.000 0.264 137 T C 1.303 175.552 174.700 -0.752 0.000 0.964 137 T CA 0.408 62.074 62.100 -0.724 0.000 0.895 137 T CB 0.997 69.649 68.868 -0.360 0.000 1.163 137 T HN 0.341 nan 8.240 nan 0.000 0.517 138 G N 2.642 111.203 108.800 -0.398 0.000 2.143 138 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.249 138 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.249 138 G C 0.317 175.214 174.900 -0.005 0.000 0.981 138 G CA 0.024 45.094 45.100 -0.051 0.000 0.665 138 G HN 0.640 nan 8.290 nan 0.000 0.528 139 N N -1.978 116.693 118.700 -0.047 0.000 2.727 139 N HA -0.259 4.478 4.740 -0.005 0.000 0.249 139 N C 1.331 176.854 175.510 0.021 0.000 1.048 139 N CA 1.423 54.470 53.050 -0.005 0.000 0.714 139 N CB -1.289 37.205 38.487 0.012 0.000 0.959 139 N HN 1.546 nan 8.380 nan 0.000 0.544 140 A N -0.359 122.464 122.820 0.004 0.000 2.218 140 A HA 0.438 4.755 4.320 -0.005 0.000 0.209 140 A C 1.692 179.354 177.584 0.130 0.000 1.168 140 A CA 1.560 53.618 52.037 0.035 0.000 0.804 140 A CB -0.089 18.871 19.000 -0.068 0.000 0.834 140 A HN 1.004 nan 8.150 nan 0.000 0.482 141 G N -0.288 108.586 108.800 0.124 0.000 2.622 141 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.307 141 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.307 141 G C 0.605 175.701 174.900 0.327 0.000 1.226 141 G CA 0.320 45.524 45.100 0.174 0.000 0.997 141 G HN 1.018 nan 8.290 nan 0.000 0.551 142 S N 0.945 116.788 115.700 0.238 0.000 2.585 142 S HA 0.469 4.936 4.470 -0.005 0.000 0.273 142 S C 0.803 175.455 174.600 0.087 0.000 1.339 142 S CA -0.146 58.148 58.200 0.158 0.000 1.028 142 S CB 0.171 63.425 63.200 0.090 0.000 0.906 142 S HN 0.559 nan 8.310 nan 0.000 0.528 143 R N 4.264 124.719 120.500 -0.076 0.000 2.220 143 R HA 0.248 4.585 4.340 -0.005 0.000 0.340 143 R C 0.621 176.824 176.300 -0.161 0.000 1.076 143 R CA -0.245 55.678 56.100 -0.295 0.000 0.920 143 R CB 0.260 30.379 30.300 -0.301 0.000 1.062 143 R HN 0.636 nan 8.270 nan 0.000 0.469 144 L N 1.358 122.496 121.223 -0.142 0.000 2.209 144 L HA 0.163 4.500 4.340 -0.005 0.000 0.207 144 L C 0.816 177.632 176.870 -0.089 0.000 1.094 144 L CA 0.640 55.430 54.840 -0.083 0.000 0.790 144 L CB 0.062 42.079 42.059 -0.070 0.000 0.932 144 L HN 0.651 nan 8.230 nan 0.000 0.447 145 A N -0.961 121.794 122.820 -0.110 0.000 2.594 145 A HA 0.568 4.885 4.320 -0.005 0.000 0.296 145 A C -1.075 176.450 177.584 -0.097 0.000 1.061 145 A CA -0.677 51.310 52.037 -0.085 0.000 0.689 145 A CB 0.935 19.899 19.000 -0.058 0.000 1.280 145 A HN 0.224 nan 8.150 nan 0.000 0.406 146 c N -0.590 117.961 118.600 -0.082 0.000 3.332 146 c HA 1.071 5.638 4.570 -0.005 0.000 0.329 146 c C 0.088 174.148 174.090 -0.052 0.000 1.434 146 c CA -0.176 56.103 56.329 -0.083 0.000 1.314 146 c CB 1.235 43.671 42.510 -0.123 0.000 1.664 146 c HN 2.569 nan 8.230 nan 0.000 0.457 147 G N 0.128 108.902 108.800 -0.045 0.000 2.716 147 G HA2 0.559 4.516 3.960 -0.005 0.000 0.299 147 G HA3 0.559 4.516 3.960 -0.005 0.000 0.299 147 G C -1.414 173.464 174.900 -0.037 0.000 1.450 147 G CA -0.422 44.660 45.100 -0.031 0.000 0.968 147 G HN 1.323 nan 8.290 nan 0.000 0.566 148 V N 2.625 122.515 119.914 -0.040 0.000 2.529 148 V HA 0.131 4.248 4.120 -0.005 0.000 0.292 148 V C 0.912 176.966 176.094 -0.067 0.000 1.028 148 V CA 0.038 62.306 62.300 -0.055 0.000 1.074 148 V CB 0.708 32.506 31.823 -0.043 0.000 0.958 148 V HN 0.547 nan 8.190 nan 0.000 0.481 149 I N 4.873 125.373 120.570 -0.117 0.000 2.505 149 I HA 0.392 4.559 4.170 -0.005 0.000 0.287 149 I C 1.015 177.046 176.117 -0.144 0.000 1.104 149 I CA 0.794 61.991 61.300 -0.172 0.000 1.387 149 I CB 0.277 38.057 38.000 -0.367 0.000 1.404 149 I HN 0.736 nan 8.210 nan 0.000 0.528 150 G N 6.534 115.275 108.800 -0.098 0.000 2.481 150 G HA2 0.648 4.605 3.960 -0.005 0.000 0.315 150 G HA3 0.648 4.605 3.960 -0.005 0.000 0.315 150 G C -0.401 174.466 174.900 -0.054 0.000 1.231 150 G CA -0.896 44.164 45.100 -0.067 0.000 0.968 150 G HN 0.485 nan 8.290 nan 0.000 0.482 151 I N 1.391 121.936 120.570 -0.041 0.000 2.742 151 I HA 0.209 4.376 4.170 -0.005 0.000 0.287 151 I C 1.020 177.135 176.117 -0.002 0.000 1.186 151 I CA 0.207 61.495 61.300 -0.020 0.000 1.417 151 I CB 0.610 38.600 38.000 -0.016 0.000 1.377 151 I HN 0.484 nan 8.210 nan 0.000 0.556 152 A N 6.313 129.141 122.820 0.014 0.000 2.299 152 A HA 0.500 4.817 4.320 -0.005 0.000 0.332 152 A C -0.197 177.406 177.584 0.031 0.000 1.131 152 A CA -0.567 51.483 52.037 0.022 0.000 0.844 152 A CB 1.267 20.284 19.000 0.029 0.000 1.251 152 A HN 0.740 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481