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 2r8z_1_F DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.889 176.870 0.032 0.000 1.165 8 L CA 0.000 54.854 54.840 0.024 0.000 0.813 8 L CB 0.000 42.069 42.059 0.016 0.000 0.961 9 A N 1.095 123.932 122.820 0.029 0.000 2.409 9 A HA 0.833 5.149 4.320 -0.006 0.000 0.262 9 A C 0.612 178.218 177.584 0.037 0.000 1.113 9 A CA 0.388 52.445 52.037 0.034 0.000 0.790 9 A CB 0.203 19.216 19.000 0.022 0.000 1.046 9 A HN 2.587 nan 8.150 nan 0.000 0.496 10 T N -1.648 112.941 114.554 0.058 0.000 2.926 10 T HA 0.340 4.686 4.350 -0.006 0.000 0.289 10 T C 1.012 175.730 174.700 0.029 0.000 1.054 10 T CA -0.028 62.114 62.100 0.068 0.000 1.015 10 T CB 0.691 69.644 68.868 0.143 0.000 1.167 10 T HN 1.357 nan 8.240 nan 0.000 0.526 11 C N -0.346 118.922 119.300 -0.054 0.000 2.511 11 C HA 0.254 4.710 4.460 -0.006 0.000 0.277 11 C C 1.403 176.180 174.990 -0.355 0.000 1.451 11 C CA -0.291 58.590 59.018 -0.228 0.000 1.735 11 C CB -2.461 25.078 27.740 -0.335 0.000 1.704 11 C HN 0.803 nan 8.230 nan 0.000 0.571 12 Y N 1.625 121.959 120.300 0.057 0.000 2.467 12 Y HA 0.493 5.040 4.550 -0.005 0.000 0.250 12 Y C 1.488 177.432 175.900 0.073 0.000 1.155 12 Y CA 0.613 58.756 58.100 0.071 0.000 1.249 12 Y CB 0.113 38.637 38.460 0.107 0.000 1.146 12 Y HN 0.584 nan 8.280 nan 0.000 0.524 13 G N 0.037 108.945 108.800 0.179 0.000 2.362 13 G HA2 -0.012 3.944 3.960 -0.006 0.000 0.656 13 G HA3 -0.012 3.944 3.960 -0.006 0.000 0.656 13 G C -3.212 171.770 174.900 0.136 0.000 1.376 13 G CA -1.613 43.568 45.100 0.134 0.000 0.971 13 G HN -0.233 nan 8.290 nan 0.000 0.636 14 P HA 0.404 nan 4.420 nan 0.000 0.267 14 P C 0.345 177.718 177.300 0.123 0.000 1.200 14 P CA 0.003 63.157 63.100 0.090 0.000 0.772 14 P CB 1.098 32.838 31.700 0.066 0.000 0.855 15 V N -0.478 119.496 119.914 0.100 0.000 3.001 15 V HA 0.739 4.855 4.120 -0.006 0.000 0.314 15 V C -0.066 176.070 176.094 0.070 0.000 1.099 15 V CA -1.058 61.308 62.300 0.109 0.000 0.989 15 V CB 1.712 33.560 31.823 0.041 0.000 1.040 15 V HN 0.578 nan 8.190 nan 0.000 0.434 16 S N 2.003 117.749 115.700 0.076 0.000 2.585 16 S HA 0.578 5.045 4.470 -0.006 0.000 0.273 16 S C 1.394 176.014 174.600 0.034 0.000 1.339 16 S CA 0.057 58.290 58.200 0.054 0.000 1.028 16 S CB 1.236 64.473 63.200 0.062 0.000 0.906 16 S HN 1.970 nan 8.310 nan 0.000 0.528 17 A N 1.382 124.219 122.820 0.028 0.000 1.917 17 A HA -0.167 4.149 4.320 -0.006 0.000 0.219 17 A C 1.813 179.408 177.584 0.018 0.000 1.182 17 A CA 2.170 54.219 52.037 0.019 0.000 0.633 17 A CB -1.372 17.639 19.000 0.018 0.000 0.819 17 A HN 0.998 nan 8.150 nan 0.000 0.448 18 D N -0.724 119.692 120.400 0.026 0.000 2.117 18 D HA -0.111 4.525 4.640 -0.006 0.000 0.197 18 D C 1.747 178.063 176.300 0.026 0.000 0.987 18 D CA 1.480 55.497 54.000 0.028 0.000 0.829 18 D CB -0.107 40.715 40.800 0.036 0.000 0.961 18 D HN 0.144 nan 8.370 nan 0.000 0.460 19 V N 0.164 120.096 119.914 0.029 0.000 2.427 19 V HA -0.195 3.922 4.120 -0.006 0.000 0.248 19 V C 2.392 178.467 176.094 -0.031 0.000 1.051 19 V CA 1.657 63.963 62.300 0.011 0.000 1.048 19 V CB -0.429 31.408 31.823 0.024 0.000 0.666 19 V HN 0.278 nan 8.190 nan 0.000 0.456 20 M N 0.403 119.987 119.600 -0.027 0.000 2.175 20 M HA -0.035 4.441 4.480 -0.006 0.000 0.264 20 M C 2.041 178.331 176.300 -0.017 0.000 1.063 20 M CA 2.031 57.312 55.300 -0.032 0.000 1.119 20 M CB -0.624 31.965 32.600 -0.018 0.000 1.377 20 M HN 0.268 nan 8.290 nan 0.000 0.415 21 A N -0.149 122.668 122.820 -0.004 0.000 1.877 21 A HA -0.206 4.111 4.320 -0.006 0.000 0.216 21 A C 2.153 179.738 177.584 0.003 0.000 1.186 21 A CA 2.003 54.041 52.037 0.002 0.000 0.620 21 A CB -0.642 18.363 19.000 0.008 0.000 0.822 21 A HN 0.551 nan 8.150 nan 0.000 0.443 22 K N -0.296 120.108 120.400 0.006 0.000 2.009 22 K HA -0.131 4.186 4.320 -0.006 0.000 0.210 22 K C 2.300 178.901 176.600 0.002 0.000 1.049 22 K CA 1.348 57.641 56.287 0.010 0.000 0.929 22 K CB -0.392 32.121 32.500 0.021 0.000 0.714 22 K HN 0.440 nan 8.250 nan 0.000 0.440 23 A N 1.541 124.352 122.820 -0.016 0.000 1.940 23 A HA -0.224 4.093 4.320 -0.006 0.000 0.219 23 A C 2.094 179.670 177.584 -0.015 0.000 1.176 23 A CA 1.511 53.532 52.037 -0.026 0.000 0.631 23 A CB -0.407 18.556 19.000 -0.062 0.000 0.814 23 A HN 0.293 nan 8.150 nan 0.000 0.446 24 E N 0.544 120.738 120.200 -0.011 0.000 2.209 24 E HA -0.174 4.172 4.350 -0.006 0.000 0.196 24 E C 1.260 177.860 176.600 -0.001 0.000 0.993 24 E CA 1.039 57.436 56.400 -0.006 0.000 0.819 24 E CB -0.339 29.359 29.700 -0.003 0.000 0.745 24 E HN 0.704 nan 8.360 nan 0.000 0.477 25 N N 0.216 118.917 118.700 0.001 0.000 2.412 25 N HA -0.016 4.720 4.740 -0.006 0.000 0.184 25 N C 0.052 175.566 175.510 0.006 0.000 1.101 25 N CA -0.041 53.012 53.050 0.004 0.000 0.881 25 N CB 0.459 38.951 38.487 0.008 0.000 0.969 25 N HN 0.086 nan 8.380 nan 0.000 0.459 26 I N 1.739 122.312 120.570 0.005 0.000 2.452 26 I HA 0.043 4.209 4.170 -0.006 0.000 0.287 26 I C 1.393 177.512 176.117 0.004 0.000 1.079 26 I CA 0.422 61.728 61.300 0.009 0.000 1.387 26 I CB 0.889 38.895 38.000 0.011 0.000 1.404 26 I HN -0.022 nan 8.210 nan 0.000 0.522 27 R N 4.402 124.904 120.500 0.003 0.000 2.344 27 R HA 0.283 4.619 4.340 -0.006 0.000 0.209 27 R C -0.364 175.932 176.300 -0.006 0.000 0.886 27 R CA -0.147 55.951 56.100 -0.004 0.000 1.040 27 R CB 0.607 30.901 30.300 -0.010 0.000 1.114 27 R HN 0.404 nan 8.270 nan 0.000 0.547 28 L N 1.176 122.400 121.223 0.001 0.000 2.438 28 L HA 0.457 4.793 4.340 -0.006 0.000 0.270 28 L C -1.659 175.223 176.870 0.020 0.000 0.972 28 L CA -1.028 53.812 54.840 0.000 0.000 0.831 28 L CB 1.899 43.949 42.059 -0.016 0.000 1.273 28 L HN -0.149 nan 8.230 nan 0.000 0.405 29 L N 6.478 127.707 121.223 0.010 0.000 2.298 29 L HA 0.650 4.986 4.340 -0.006 0.000 0.284 29 L C -1.078 175.779 176.870 -0.023 0.000 1.013 29 L CA -0.009 54.831 54.840 0.001 0.000 0.824 29 L CB 0.960 43.017 42.059 -0.004 0.000 1.221 29 L HN 0.565 nan 8.230 nan 0.000 0.418 30 I N 5.945 126.478 120.570 -0.061 0.000 2.392 30 I HA 0.429 4.595 4.170 -0.006 0.000 0.295 30 I C -0.677 175.178 176.117 -0.436 0.000 0.985 30 I CA -0.555 60.644 61.300 -0.170 0.000 1.221 30 I CB 1.446 39.404 38.000 -0.071 0.000 1.366 30 I HN 0.463 nan 8.210 nan 0.000 0.467 31 L N 4.716 125.738 121.223 -0.334 0.000 2.386 31 L HA 0.470 4.807 4.340 -0.006 0.000 0.271 31 L C -0.807 175.935 176.870 -0.213 0.000 0.993 31 L CA -1.011 53.653 54.840 -0.292 0.000 0.819 31 L CB 1.887 43.885 42.059 -0.101 0.000 1.294 31 L HN 0.448 nan 8.230 nan 0.000 0.414 32 D N 0.748 121.053 120.400 -0.159 0.000 2.382 32 D HA 0.115 4.751 4.640 -0.006 0.000 0.240 32 D C 0.821 177.155 176.300 0.057 0.000 1.146 32 D CA -0.186 53.824 54.000 0.018 0.000 0.897 32 D CB 1.957 42.806 40.800 0.082 0.000 1.197 32 D HN 0.127 nan 8.370 nan 0.000 0.432 33 V N 0.821 120.795 119.914 0.100 0.000 2.283 33 V HA -0.089 4.027 4.120 -0.006 0.000 0.239 33 V C 0.446 176.603 176.094 0.106 0.000 1.035 33 V CA 1.053 63.444 62.300 0.151 0.000 1.018 33 V CB -0.199 31.738 31.823 0.190 0.000 0.658 33 V HN 0.512 nan 8.190 nan 0.000 0.459 34 D N 0.730 121.177 120.400 0.078 0.000 2.358 34 D HA 0.344 4.980 4.640 -0.006 0.000 0.258 34 D C 1.140 177.468 176.300 0.046 0.000 1.223 34 D CA 1.289 55.316 54.000 0.045 0.000 0.886 34 D CB 0.828 41.653 40.800 0.041 0.000 1.120 34 D HN 0.536 nan 8.370 nan 0.000 0.482 35 G N 1.353 110.171 108.800 0.030 0.000 2.179 35 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.260 35 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.260 35 G C 0.782 175.708 174.900 0.044 0.000 0.977 35 G CA 0.381 45.501 45.100 0.033 0.000 0.641 35 G HN 0.474 nan 8.290 nan 0.000 0.533 36 V N -0.616 119.331 119.914 0.054 0.000 3.278 36 V HA 0.332 4.448 4.120 -0.006 0.000 0.215 36 V C 2.362 178.499 176.094 0.072 0.000 1.287 36 V CA 1.120 63.454 62.300 0.057 0.000 1.302 36 V CB -0.252 31.603 31.823 0.053 0.000 1.228 36 V HN 0.178 nan 8.190 nan 0.000 0.523 37 L N 1.082 122.368 121.223 0.106 0.000 2.270 37 L HA 0.126 4.462 4.340 -0.006 0.000 0.210 37 L C 1.358 178.317 176.870 0.149 0.000 1.104 37 L CA 0.983 55.933 54.840 0.183 0.000 0.804 37 L CB 0.027 42.267 42.059 0.302 0.000 0.937 37 L HN 0.503 nan 8.230 nan 0.000 0.450 38 S N -1.594 114.127 115.700 0.035 0.000 2.747 38 S HA 0.155 4.621 4.470 -0.006 0.000 0.300 38 S C 0.410 174.997 174.600 -0.022 0.000 1.121 38 S CA -0.408 57.742 58.200 -0.085 0.000 0.995 38 S CB 1.443 64.542 63.200 -0.169 0.000 1.113 38 S HN 0.241 nan 8.310 nan 0.000 0.547 39 D N -0.853 119.533 120.400 -0.023 0.000 2.352 39 D HA 0.201 4.838 4.640 -0.006 0.000 0.232 39 D C 1.384 177.680 176.300 -0.007 0.000 1.055 39 D CA 0.664 54.666 54.000 0.003 0.000 0.891 39 D CB -0.843 39.973 40.800 0.027 0.000 0.897 39 D HN 1.249 nan 8.370 nan 0.000 0.529 40 G N -0.490 108.300 108.800 -0.016 0.000 2.176 40 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.253 40 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.253 40 G C 0.026 174.898 174.900 -0.047 0.000 0.979 40 G CA 0.331 45.420 45.100 -0.019 0.000 0.641 40 G HN 0.422 nan 8.290 nan 0.000 0.530 41 L N 0.846 122.027 121.223 -0.070 0.000 2.344 41 L HA 0.727 5.063 4.340 -0.006 0.000 0.272 41 L C 0.174 176.962 176.870 -0.138 0.000 1.035 41 L CA -1.356 53.386 54.840 -0.163 0.000 0.807 41 L CB 1.421 43.291 42.059 -0.314 0.000 1.237 41 L HN -0.089 nan 8.230 nan 0.000 0.442 42 I N 1.622 122.077 120.570 -0.191 0.000 2.418 42 I HA 0.274 4.440 4.170 -0.006 0.000 0.287 42 I C -0.795 175.223 176.117 -0.164 0.000 1.008 42 I CA -0.604 60.644 61.300 -0.087 0.000 1.104 42 I CB 1.293 39.269 38.000 -0.040 0.000 1.264 42 I HN 0.370 nan 8.210 nan 0.000 0.438 43 Y N 6.268 126.550 120.300 -0.030 0.000 2.383 43 Y HA 0.524 5.070 4.550 -0.008 0.000 0.344 43 Y C 0.404 176.297 175.900 -0.011 0.000 0.986 43 Y CA -0.305 57.783 58.100 -0.021 0.000 1.175 43 Y CB 1.140 39.586 38.460 -0.024 0.000 1.152 43 Y HN 0.408 nan 8.280 nan 0.000 0.511 44 M N 2.714 122.370 119.600 0.093 0.000 2.456 44 M HA 0.642 5.118 4.480 -0.006 0.000 0.324 44 M C 0.307 176.641 176.300 0.056 0.000 1.124 44 M CA -0.586 54.750 55.300 0.060 0.000 0.959 44 M CB 2.256 34.871 32.600 0.024 0.000 1.692 44 M HN 0.804 nan 8.290 nan 0.000 0.444 45 G N 0.488 109.316 108.800 0.047 0.000 2.568 45 G HA2 0.341 4.297 3.960 -0.006 0.000 0.313 45 G HA3 0.341 4.297 3.960 -0.006 0.000 0.313 45 G C 0.108 175.024 174.900 0.026 0.000 1.227 45 G CA -0.599 44.524 45.100 0.038 0.000 0.979 45 G HN 0.720 nan 8.290 nan 0.000 0.486 46 N N 0.121 118.834 118.700 0.022 0.000 2.309 46 N HA -0.080 4.656 4.740 -0.006 0.000 0.182 46 N C 1.126 176.646 175.510 0.015 0.000 1.018 46 N CA 0.547 53.607 53.050 0.016 0.000 0.876 46 N CB 0.178 38.674 38.487 0.014 0.000 0.972 46 N HN 0.403 nan 8.380 nan 0.000 0.434 47 N N 0.116 118.826 118.700 0.017 0.000 2.276 47 N HA 0.092 4.828 4.740 -0.006 0.000 0.212 47 N C 0.747 176.267 175.510 0.017 0.000 1.127 47 N CA 0.352 53.411 53.050 0.015 0.000 0.834 47 N CB 0.673 39.168 38.487 0.014 0.000 1.014 47 N HN 0.263 nan 8.380 nan 0.000 0.491 48 G N 1.063 109.874 108.800 0.019 0.000 2.159 48 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.256 48 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.256 48 G C -0.192 174.724 174.900 0.026 0.000 0.977 48 G CA -0.091 45.022 45.100 0.021 0.000 0.652 48 G HN 0.390 nan 8.290 nan 0.000 0.531 49 E N 0.682 120.899 120.200 0.028 0.000 2.452 49 E HA 0.431 4.777 4.350 -0.006 0.000 0.261 49 E C 0.386 177.013 176.600 0.045 0.000 0.987 49 E CA 0.577 56.998 56.400 0.034 0.000 0.926 49 E CB 0.743 30.463 29.700 0.033 0.000 0.934 49 E HN 0.517 nan 8.360 nan 0.000 0.452 50 E N 2.762 122.991 120.200 0.049 0.000 2.256 50 E HA 0.412 4.758 4.350 -0.006 0.000 0.268 50 E C -1.565 175.076 176.600 0.068 0.000 0.877 50 E CA -0.712 55.726 56.400 0.064 0.000 0.757 50 E CB 0.760 30.493 29.700 0.055 0.000 1.183 50 E HN 0.294 nan 8.360 nan 0.000 0.418 51 L N 3.073 124.353 121.223 0.095 0.000 2.370 51 L HA 0.588 4.924 4.340 -0.006 0.000 0.266 51 L C -0.396 176.536 176.870 0.103 0.000 1.002 51 L CA -0.677 54.198 54.840 0.058 0.000 0.818 51 L CB 2.037 44.074 42.059 -0.036 0.000 1.325 51 L HN 0.430 nan 8.230 nan 0.000 0.418 52 K N 0.710 121.104 120.400 -0.010 0.000 2.443 52 K HA 0.907 5.224 4.320 -0.006 0.000 0.251 52 K C -1.210 175.195 176.600 -0.325 0.000 0.972 52 K CA -1.007 55.210 56.287 -0.116 0.000 0.833 52 K CB 2.452 34.797 32.500 -0.259 0.000 1.317 52 K HN 0.643 nan 8.250 nan 0.000 0.441 53 A N 2.017 124.630 122.820 -0.345 0.000 2.288 53 A HA 0.700 5.016 4.320 -0.006 0.000 0.320 53 A C -1.131 176.157 177.584 -0.493 0.000 1.217 53 A CA -0.491 51.360 52.037 -0.311 0.000 0.840 53 A CB -0.008 18.926 19.000 -0.110 0.000 1.179 53 A HN 0.543 nan 8.150 nan 0.000 0.504 54 F N 0.677 120.643 119.950 0.026 0.000 2.523 54 F HA 0.465 4.986 4.527 -0.010 0.000 0.329 54 F C 0.515 176.332 175.800 0.028 0.000 1.061 54 F CA -0.679 57.339 58.000 0.030 0.000 0.967 54 F CB 1.976 40.991 39.000 0.025 0.000 1.218 54 F HN 0.653 nan 8.300 nan 0.000 0.480 55 N N -0.041 118.803 118.700 0.240 0.000 2.408 55 N HA 0.339 5.075 4.740 -0.006 0.000 0.280 55 N C 0.646 176.236 175.510 0.134 0.000 1.002 55 N CA -0.580 52.556 53.050 0.145 0.000 0.907 55 N CB 1.664 40.219 38.487 0.114 0.000 1.161 55 N HN 0.527 nan 8.380 nan 0.000 0.488 56 V N 2.399 122.376 119.914 0.105 0.000 2.490 56 V HA -0.126 3.990 4.120 -0.006 0.000 0.250 56 V C 1.899 178.059 176.094 0.109 0.000 1.061 56 V CA 1.274 63.631 62.300 0.095 0.000 1.064 56 V CB -0.518 31.348 31.823 0.071 0.000 0.670 56 V HN 0.645 nan 8.190 nan 0.000 0.461 57 R N 0.266 120.826 120.500 0.100 0.000 2.148 57 R HA -0.083 4.253 4.340 -0.006 0.000 0.227 57 R C 2.048 178.440 176.300 0.154 0.000 1.103 57 R CA 1.495 57.664 56.100 0.115 0.000 0.983 57 R CB -0.522 29.827 30.300 0.081 0.000 0.874 57 R HN 0.557 nan 8.270 nan 0.000 0.451 58 D N 0.096 120.573 120.400 0.127 0.000 2.117 58 D HA -0.097 4.539 4.640 -0.006 0.000 0.197 58 D C 1.914 178.276 176.300 0.103 0.000 0.987 58 D CA 1.494 55.563 54.000 0.114 0.000 0.829 58 D CB -0.513 40.353 40.800 0.109 0.000 0.961 58 D HN 0.318 nan 8.370 nan 0.000 0.460 59 G N -0.158 108.702 108.800 0.100 0.000 2.476 59 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.218 59 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.218 59 G C 1.642 176.594 174.900 0.087 0.000 1.164 59 G CA 0.942 46.083 45.100 0.068 0.000 0.768 59 G HN 0.314 nan 8.290 nan 0.000 0.560 60 Y N 1.812 122.124 120.300 0.021 0.000 2.128 60 Y HA -0.100 4.446 4.550 -0.006 0.000 0.284 60 Y C 2.873 178.787 175.900 0.024 0.000 1.154 60 Y CA 1.891 60.004 58.100 0.022 0.000 1.149 60 Y CB -0.503 37.974 38.460 0.028 0.000 0.976 60 Y HN 0.152 nan 8.280 nan 0.000 0.505 61 G N 0.176 109.079 108.800 0.173 0.000 2.440 61 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.218 61 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.218 61 G C 1.688 176.586 174.900 -0.003 0.000 1.154 61 G CA 1.417 46.571 45.100 0.090 0.000 0.767 61 G HN 0.502 nan 8.290 nan 0.000 0.552 62 I N 0.073 120.642 120.570 -0.002 0.000 2.226 62 I HA -0.128 4.038 4.170 -0.006 0.000 0.245 62 I C 2.961 179.041 176.117 -0.062 0.000 1.100 62 I CA 0.728 62.014 61.300 -0.024 0.000 1.374 62 I CB -0.088 37.902 38.000 -0.017 0.000 1.057 62 I HN -0.008 nan 8.210 nan 0.000 0.413 63 R N 0.100 120.538 120.500 -0.103 0.000 2.081 63 R HA -0.127 4.209 4.340 -0.006 0.000 0.235 63 R C 2.356 178.553 176.300 -0.172 0.000 1.131 63 R CA 1.347 57.362 56.100 -0.141 0.000 0.960 63 R CB -1.390 28.801 30.300 -0.181 0.000 0.856 63 R HN 0.411 nan 8.270 nan 0.000 0.436 64 C N 0.245 119.404 119.300 -0.234 0.000 2.429 64 C HA -0.043 4.413 4.460 -0.006 0.000 0.277 64 C C 2.898 177.834 174.990 -0.090 0.000 1.262 64 C CA 0.747 59.652 59.018 -0.190 0.000 1.733 64 C CB -1.075 26.551 27.740 -0.191 0.000 2.010 64 C HN 0.554 nan 8.230 nan 0.000 0.483 65 A N 0.263 123.046 122.820 -0.062 0.000 1.877 65 A HA -0.103 4.213 4.320 -0.006 0.000 0.216 65 A C 2.088 179.655 177.584 -0.028 0.000 1.186 65 A CA 1.461 53.480 52.037 -0.031 0.000 0.620 65 A CB -0.672 18.318 19.000 -0.017 0.000 0.822 65 A HN 0.594 nan 8.150 nan 0.000 0.443 66 L N -1.135 120.067 121.223 -0.034 0.000 2.131 66 L HA -0.114 4.222 4.340 -0.006 0.000 0.210 66 L C 2.497 179.351 176.870 -0.027 0.000 1.092 66 L CA 1.647 56.473 54.840 -0.022 0.000 0.759 66 L CB -0.320 41.723 42.059 -0.025 0.000 0.903 66 L HN 0.418 nan 8.230 nan 0.000 0.435 67 T N -2.193 112.335 114.554 -0.043 0.000 3.144 67 T HA 0.082 4.428 4.350 -0.006 0.000 0.249 67 T C 0.984 175.665 174.700 -0.032 0.000 1.089 67 T CA 0.241 62.316 62.100 -0.041 0.000 0.989 67 T CB 0.044 68.876 68.868 -0.059 0.000 0.992 67 T HN 0.128 nan 8.240 nan 0.000 0.540 68 S N 1.476 117.160 115.700 -0.028 0.000 2.751 68 S HA 0.226 4.692 4.470 -0.006 0.000 0.247 68 S C -0.027 174.566 174.600 -0.012 0.000 1.103 68 S CA -0.451 57.738 58.200 -0.019 0.000 1.090 68 S CB 0.201 63.389 63.200 -0.020 0.000 0.928 68 S HN 0.519 nan 8.310 nan 0.000 0.502 69 D N 1.433 121.827 120.400 -0.010 0.000 2.870 69 D HA -0.177 4.459 4.640 -0.006 0.000 0.228 69 D C -0.676 175.622 176.300 -0.004 0.000 1.147 69 D CA 0.703 54.700 54.000 -0.005 0.000 0.757 69 D CB -1.418 39.379 40.800 -0.004 0.000 1.091 69 D HN 0.548 nan 8.370 nan 0.000 0.429 70 I N 0.672 121.240 120.570 -0.004 0.000 2.411 70 I HA 0.254 4.420 4.170 -0.006 0.000 0.284 70 I C 0.504 176.624 176.117 0.005 0.000 1.012 70 I CA -1.053 60.246 61.300 -0.001 0.000 1.119 70 I CB 1.619 39.617 38.000 -0.003 0.000 1.261 70 I HN -0.095 nan 8.210 nan 0.000 0.448 71 E N 5.281 125.486 120.200 0.007 0.000 2.373 71 E HA 0.346 4.692 4.350 -0.006 0.000 0.267 71 E C -1.185 175.430 176.600 0.024 0.000 1.032 71 E CA -0.035 56.380 56.400 0.024 0.000 0.889 71 E CB 1.125 30.824 29.700 -0.002 0.000 0.984 71 E HN 0.306 nan 8.360 nan 0.000 0.425 72 V N 3.039 122.985 119.914 0.054 0.000 2.531 72 V HA 0.806 4.922 4.120 -0.006 0.000 0.301 72 V C -0.283 175.862 176.094 0.085 0.000 1.034 72 V CA -0.462 61.864 62.300 0.042 0.000 0.865 72 V CB 1.254 33.089 31.823 0.020 0.000 0.995 72 V HN 0.809 nan 8.190 nan 0.000 0.424 73 A N 5.332 128.191 122.820 0.065 0.000 2.469 73 A HA 0.978 5.294 4.320 -0.006 0.000 0.299 73 A C -1.161 176.466 177.584 0.072 0.000 1.098 73 A CA -0.655 51.453 52.037 0.117 0.000 0.737 73 A CB 1.610 20.693 19.000 0.139 0.000 1.312 73 A HN 0.725 nan 8.150 nan 0.000 0.414 74 I N 0.998 121.640 120.570 0.120 0.000 2.498 74 I HA 0.404 4.570 4.170 -0.006 0.000 0.290 74 I C -1.159 175.059 176.117 0.168 0.000 1.032 74 I CA -0.271 61.084 61.300 0.092 0.000 1.073 74 I CB 1.967 40.012 38.000 0.075 0.000 1.251 74 I HN 0.472 nan 8.210 nan 0.000 0.426 75 I N 5.601 126.252 120.570 0.136 0.000 2.382 75 I HA 0.343 4.509 4.170 -0.006 0.000 0.285 75 I C -0.454 175.756 176.117 0.155 0.000 1.007 75 I CA -0.211 61.198 61.300 0.182 0.000 1.142 75 I CB 1.653 39.759 38.000 0.177 0.000 1.289 75 I HN 0.512 nan 8.210 nan 0.000 0.453 76 T N 2.508 117.153 114.554 0.152 0.000 2.912 76 T HA 0.336 4.683 4.350 -0.006 0.000 0.288 76 T C 1.112 175.878 174.700 0.111 0.000 1.030 76 T CA -0.665 61.509 62.100 0.124 0.000 1.020 76 T CB 2.013 70.950 68.868 0.115 0.000 1.056 76 T HN 0.687 nan 8.240 nan 0.000 0.480 77 G N 0.900 109.755 108.800 0.091 0.000 2.572 77 G HA2 0.130 4.086 3.960 -0.006 0.000 0.216 77 G HA3 0.130 4.086 3.960 -0.006 0.000 0.216 77 G C 0.488 175.428 174.900 0.067 0.000 1.133 77 G CA 0.050 45.194 45.100 0.074 0.000 0.791 77 G HN 0.738 nan 8.290 nan 0.000 0.538 78 R N -1.091 119.452 120.500 0.071 0.000 2.795 78 R HA 0.685 5.021 4.340 -0.006 0.000 0.275 78 R C -0.841 175.499 176.300 0.066 0.000 0.981 78 R CA -1.063 55.074 56.100 0.061 0.000 0.917 78 R CB 1.344 31.677 30.300 0.055 0.000 1.202 78 R HN -0.196 nan 8.270 nan 0.000 0.469 79 K N 1.536 121.969 120.400 0.055 0.000 2.263 79 K HA 0.690 5.006 4.320 -0.006 0.000 0.272 79 K C -1.403 175.227 176.600 0.050 0.000 1.033 79 K CA -0.455 55.863 56.287 0.051 0.000 0.884 79 K CB 1.616 34.140 32.500 0.040 0.000 1.107 79 K HN 0.841 nan 8.250 nan 0.000 0.460 80 A N 3.744 126.598 122.820 0.057 0.000 2.427 80 A HA 0.259 4.575 4.320 -0.006 0.000 0.298 80 A C 0.419 178.038 177.584 0.057 0.000 1.036 80 A CA -0.668 51.406 52.037 0.061 0.000 0.701 80 A CB 1.582 20.630 19.000 0.080 0.000 1.250 80 A HN 0.714 nan 8.150 nan 0.000 0.412 81 K N 1.715 122.143 120.400 0.046 0.000 2.103 81 K HA -0.186 4.130 4.320 -0.006 0.000 0.207 81 K C 1.673 178.303 176.600 0.050 0.000 1.048 81 K CA 2.617 58.926 56.287 0.037 0.000 0.930 81 K CB -0.686 31.832 32.500 0.029 0.000 0.716 81 K HN 0.907 nan 8.250 nan 0.000 0.444 82 L N -1.788 119.483 121.223 0.080 0.000 2.083 82 L HA -0.061 4.275 4.340 -0.006 0.000 0.209 82 L C 1.863 178.818 176.870 0.143 0.000 1.083 82 L CA 1.434 56.347 54.840 0.122 0.000 0.752 82 L CB -0.927 41.228 42.059 0.161 0.000 0.899 82 L HN -0.083 nan 8.230 nan 0.000 0.433 83 V N 0.389 120.388 119.914 0.142 0.000 2.379 83 V HA -0.176 3.941 4.120 -0.006 0.000 0.245 83 V C 2.666 178.760 176.094 0.001 0.000 1.044 83 V CA 1.943 64.310 62.300 0.112 0.000 1.036 83 V CB -0.657 31.252 31.823 0.143 0.000 0.664 83 V HN 0.527 nan 8.190 nan 0.000 0.453 84 E N 0.129 120.335 120.200 0.010 0.000 2.058 84 E HA -0.261 4.085 4.350 -0.006 0.000 0.194 84 E C 1.948 178.524 176.600 -0.040 0.000 0.997 84 E CA 1.609 57.997 56.400 -0.019 0.000 0.801 84 E CB -0.266 29.428 29.700 -0.009 0.000 0.746 84 E HN 0.574 nan 8.360 nan 0.000 0.450 85 D N 0.293 120.678 120.400 -0.025 0.000 2.104 85 D HA -0.170 4.467 4.640 -0.006 0.000 0.194 85 D C 1.965 178.212 176.300 -0.087 0.000 0.994 85 D CA 1.037 55.015 54.000 -0.037 0.000 0.830 85 D CB -0.188 40.609 40.800 -0.004 0.000 0.959 85 D HN -0.051 nan 8.370 nan 0.000 0.452 86 R N 0.625 121.032 120.500 -0.155 0.000 2.073 86 R HA -0.063 4.273 4.340 -0.006 0.000 0.234 86 R C 2.228 178.376 176.300 -0.254 0.000 1.134 86 R CA 1.354 57.256 56.100 -0.330 0.000 0.952 86 R CB -1.075 28.721 30.300 -0.839 0.000 0.850 86 R HN 0.199 nan 8.270 nan 0.000 0.433 87 C N -0.030 119.155 119.300 -0.190 0.000 2.413 87 C HA -0.023 4.433 4.460 -0.006 0.000 0.276 87 C C 2.772 177.702 174.990 -0.101 0.000 1.248 87 C CA 0.810 59.751 59.018 -0.128 0.000 1.742 87 C CB -1.358 26.330 27.740 -0.087 0.000 2.017 87 C HN 0.672 nan 8.230 nan 0.000 0.481 88 A N 1.159 123.926 122.820 -0.089 0.000 1.902 88 A HA -0.220 4.096 4.320 -0.006 0.000 0.217 88 A C 2.307 179.850 177.584 -0.068 0.000 1.181 88 A CA 2.742 54.737 52.037 -0.071 0.000 0.623 88 A CB -1.275 17.691 19.000 -0.057 0.000 0.818 88 A HN 0.696 nan 8.150 nan 0.000 0.443 89 T N -1.732 112.775 114.554 -0.077 0.000 2.833 89 T HA -0.048 4.298 4.350 -0.006 0.000 0.269 89 T C 1.577 176.239 174.700 -0.065 0.000 1.054 89 T CA 1.586 63.646 62.100 -0.066 0.000 1.135 89 T CB -0.407 68.419 68.868 -0.070 0.000 0.869 89 T HN 0.302 nan 8.240 nan 0.000 0.466 90 L N 0.302 121.476 121.223 -0.082 0.000 2.585 90 L HA 0.391 4.727 4.340 -0.006 0.000 0.226 90 L C 1.999 178.833 176.870 -0.061 0.000 1.113 90 L CA 0.365 55.161 54.840 -0.072 0.000 0.876 90 L CB -0.343 41.662 42.059 -0.089 0.000 1.072 90 L HN 0.614 nan 8.230 nan 0.000 0.468 91 G N 1.266 110.029 108.800 -0.061 0.000 2.147 91 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.244 91 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.244 91 G C 0.189 175.057 174.900 -0.054 0.000 1.005 91 G CA -0.238 44.829 45.100 -0.055 0.000 0.713 91 G HN 0.284 nan 8.290 nan 0.000 0.515 92 I N 1.640 122.176 120.570 -0.057 0.000 2.452 92 I HA 0.289 4.456 4.170 -0.006 0.000 0.287 92 I C 1.693 177.763 176.117 -0.079 0.000 1.079 92 I CA 0.790 62.064 61.300 -0.043 0.000 1.387 92 I CB 1.170 39.151 38.000 -0.033 0.000 1.404 92 I HN 0.271 nan 8.210 nan 0.000 0.522 93 T N 0.191 114.667 114.554 -0.131 0.000 3.040 93 T HA 0.189 4.536 4.350 -0.006 0.000 0.266 93 T C 0.291 174.742 174.700 -0.414 0.000 1.005 93 T CA -0.124 61.814 62.100 -0.271 0.000 0.906 93 T CB -0.224 68.441 68.868 -0.339 0.000 1.082 93 T HN 0.499 nan 8.240 nan 0.000 0.531 94 H N 1.010 120.072 119.070 -0.013 0.000 2.673 94 H HA 0.679 5.228 4.556 -0.012 0.000 0.293 94 H C -1.224 174.123 175.328 0.033 0.000 1.065 94 H CA -0.773 55.281 56.048 0.010 0.000 1.236 94 H CB 1.266 31.072 29.762 0.074 0.000 1.389 94 H HN 0.108 nan 8.280 nan 0.000 0.481 95 L N 4.152 125.392 121.223 0.028 0.000 2.446 95 L HA 0.372 4.708 4.340 -0.006 0.000 0.268 95 L C -1.925 174.911 176.870 -0.057 0.000 0.975 95 L CA -0.634 54.229 54.840 0.038 0.000 0.848 95 L CB 0.517 42.570 42.059 -0.011 0.000 1.225 95 L HN 0.456 nan 8.230 nan 0.000 0.410 96 Y N 3.613 123.953 120.300 0.066 0.000 2.331 96 Y HA 0.652 5.239 4.550 0.062 0.000 0.338 96 Y C 0.115 176.051 175.900 0.060 0.000 0.976 96 Y CA -0.253 57.886 58.100 0.064 0.000 1.137 96 Y CB 1.622 40.128 38.460 0.077 0.000 1.172 96 Y HN 0.538 nan 8.280 nan 0.000 0.478 97 Q N 0.695 120.589 119.800 0.156 0.000 2.399 97 Q HA 0.570 4.906 4.340 -0.006 0.000 0.276 97 Q C 0.251 176.315 176.000 0.107 0.000 1.098 97 Q CA -0.643 55.229 55.803 0.115 0.000 0.827 97 Q CB 2.239 31.019 28.738 0.070 0.000 1.386 97 Q HN 0.952 nan 8.270 nan 0.000 0.443 98 G N 1.631 110.485 108.800 0.089 0.000 2.225 98 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.264 98 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.264 98 G C -0.503 174.445 174.900 0.080 0.000 1.060 98 G CA -0.182 44.963 45.100 0.074 0.000 0.833 98 G HN 0.325 nan 8.290 nan 0.000 0.498 99 Q N -0.006 119.848 119.800 0.090 0.000 2.368 99 Q HA 0.567 4.903 4.340 -0.006 0.000 0.263 99 Q C 0.857 176.894 176.000 0.062 0.000 1.009 99 Q CA -0.167 55.687 55.803 0.085 0.000 0.818 99 Q CB 1.695 30.497 28.738 0.108 0.000 1.239 99 Q HN 0.202 nan 8.270 nan 0.000 0.464 100 S N 1.967 117.694 115.700 0.045 0.000 2.355 100 S HA -0.025 4.441 4.470 -0.006 0.000 0.216 100 S C 0.791 175.403 174.600 0.019 0.000 1.037 100 S CA 0.239 58.457 58.200 0.031 0.000 0.955 100 S CB 0.121 63.336 63.200 0.024 0.000 0.877 100 S HN 0.657 nan 8.310 nan 0.000 0.488 101 N N 1.643 120.352 118.700 0.015 0.000 2.482 101 N HA 0.094 4.830 4.740 -0.006 0.000 0.242 101 N C 0.448 175.958 175.510 -0.000 0.000 1.100 101 N CA -0.097 52.952 53.050 -0.001 0.000 0.946 101 N CB 0.306 38.792 38.487 -0.002 0.000 1.227 101 N HN 0.191 nan 8.380 nan 0.000 0.508 102 K N 2.790 123.181 120.400 -0.014 0.000 2.362 102 K HA -0.043 4.273 4.320 -0.006 0.000 0.200 102 K C 1.647 178.242 176.600 -0.009 0.000 1.046 102 K CA 0.522 56.806 56.287 -0.005 0.000 0.952 102 K CB 0.195 32.689 32.500 -0.010 0.000 0.753 102 K HN 0.621 nan 8.250 nan 0.000 0.466 103 L N 0.852 122.054 121.223 -0.034 0.000 2.079 103 L HA -0.224 4.112 4.340 -0.006 0.000 0.210 103 L C 2.232 179.151 176.870 0.082 0.000 1.081 103 L CA 1.295 56.148 54.840 0.021 0.000 0.752 103 L CB -0.430 41.617 42.059 -0.021 0.000 0.896 103 L HN 0.190 nan 8.230 nan 0.000 0.433 104 I N -0.456 120.127 120.570 0.022 0.000 2.202 104 I HA -0.257 3.909 4.170 -0.006 0.000 0.242 104 I C 2.808 178.892 176.117 -0.055 0.000 1.091 104 I CA 1.165 62.466 61.300 0.002 0.000 1.368 104 I CB -0.528 37.478 38.000 0.011 0.000 1.058 104 I HN 0.177 nan 8.210 nan 0.000 0.410 105 A N 0.830 123.583 122.820 -0.111 0.000 1.902 105 A HA -0.259 4.057 4.320 -0.006 0.000 0.217 105 A C 2.295 179.592 177.584 -0.478 0.000 1.181 105 A CA 1.497 53.272 52.037 -0.437 0.000 0.623 105 A CB -1.071 17.668 19.000 -0.436 0.000 0.818 105 A HN 0.484 nan 8.150 nan 0.000 0.443 106 F N 1.328 121.093 119.950 -0.307 0.000 2.069 106 F HA -0.220 4.276 4.527 -0.051 0.000 0.298 106 F C 2.533 178.234 175.800 -0.165 0.000 1.113 106 F CA 2.183 60.063 58.000 -0.201 0.000 1.214 106 F CB -0.256 38.671 39.000 -0.121 0.000 0.978 106 F HN 0.207 nan 8.300 nan 0.000 0.474 107 S N -0.242 115.310 115.700 -0.247 0.000 2.368 107 S HA -0.248 4.218 4.470 -0.006 0.000 0.225 107 S C 1.569 176.016 174.600 -0.254 0.000 1.030 107 S CA 1.555 59.572 58.200 -0.305 0.000 0.999 107 S CB -0.597 62.546 63.200 -0.094 0.000 0.844 107 S HN 0.584 nan 8.310 nan 0.000 0.459 108 D N 1.235 121.525 120.400 -0.183 0.000 2.117 108 D HA -0.056 4.580 4.640 -0.006 0.000 0.197 108 D C 1.890 178.139 176.300 -0.086 0.000 0.987 108 D CA 0.743 54.688 54.000 -0.091 0.000 0.829 108 D CB -0.249 40.552 40.800 0.003 0.000 0.961 108 D HN 0.206 nan 8.370 nan 0.000 0.460 109 L N 0.192 121.299 121.223 -0.194 0.000 2.012 109 L HA -0.162 4.175 4.340 -0.006 0.000 0.210 109 L C 2.279 179.035 176.870 -0.190 0.000 1.073 109 L CA 1.085 55.850 54.840 -0.124 0.000 0.748 109 L CB -0.290 41.656 42.059 -0.189 0.000 0.891 109 L HN 0.258 nan 8.230 nan 0.000 0.431 110 L N -0.647 120.378 121.223 -0.330 0.000 2.093 110 L HA -0.221 4.116 4.340 -0.006 0.000 0.208 110 L C 2.462 179.217 176.870 -0.191 0.000 1.085 110 L CA 1.208 55.862 54.840 -0.310 0.000 0.755 110 L CB -0.604 41.166 42.059 -0.482 0.000 0.904 110 L HN 0.318 nan 8.230 nan 0.000 0.435 111 E N 0.972 121.075 120.200 -0.161 0.000 2.047 111 E HA -0.195 4.151 4.350 -0.006 0.000 0.191 111 E C 2.154 178.719 176.600 -0.058 0.000 0.987 111 E CA 1.404 57.748 56.400 -0.094 0.000 0.799 111 E CB 0.070 29.726 29.700 -0.073 0.000 0.752 111 E HN 0.203 nan 8.360 nan 0.000 0.449 112 K N -0.351 120.026 120.400 -0.039 0.000 2.148 112 K HA -0.041 4.275 4.320 -0.006 0.000 0.204 112 K C 1.830 178.418 176.600 -0.020 0.000 1.050 112 K CA 1.049 57.334 56.287 -0.003 0.000 0.942 112 K CB -0.012 32.520 32.500 0.053 0.000 0.724 112 K HN 0.248 nan 8.250 nan 0.000 0.446 113 L N -0.097 121.086 121.223 -0.067 0.000 2.585 113 L HA 0.177 4.513 4.340 -0.006 0.000 0.226 113 L C 0.456 177.287 176.870 -0.065 0.000 1.113 113 L CA -0.107 54.685 54.840 -0.080 0.000 0.876 113 L CB 0.084 42.052 42.059 -0.151 0.000 1.072 113 L HN 0.088 nan 8.230 nan 0.000 0.468 114 A N 1.426 124.206 122.820 -0.066 0.000 2.610 114 A HA -0.245 4.071 4.320 -0.006 0.000 0.299 114 A C -0.058 177.489 177.584 -0.061 0.000 1.487 114 A CA 0.768 52.770 52.037 -0.058 0.000 0.743 114 A CB -2.121 16.857 19.000 -0.037 0.000 1.070 114 A HN 0.444 nan 8.150 nan 0.000 0.439 115 I N -0.248 120.271 120.570 -0.084 0.000 2.465 115 I HA 0.695 4.861 4.170 -0.006 0.000 0.291 115 I C 0.506 176.575 176.117 -0.080 0.000 1.014 115 I CA -0.311 60.945 61.300 -0.074 0.000 1.093 115 I CB 1.647 39.602 38.000 -0.076 0.000 1.267 115 I HN 0.852 nan 8.210 nan 0.000 0.431 116 A N 9.147 131.938 122.820 -0.049 0.000 2.462 116 A HA 0.390 4.706 4.320 -0.006 0.000 0.243 116 A C -1.662 175.912 177.584 -0.017 0.000 1.076 116 A CA -1.059 50.956 52.037 -0.036 0.000 0.773 116 A CB -0.304 18.685 19.000 -0.018 0.000 1.010 116 A HN 0.696 nan 8.150 nan 0.000 0.493 117 P HA -0.280 nan 4.420 nan 0.000 0.217 117 P C 1.079 178.428 177.300 0.080 0.000 1.151 117 P CA 1.949 65.102 63.100 0.088 0.000 0.849 117 P CB -0.027 31.741 31.700 0.114 0.000 0.787 118 E N -0.563 119.662 120.200 0.041 0.000 2.338 118 E HA -0.136 4.210 4.350 -0.006 0.000 0.197 118 E C 0.977 177.596 176.600 0.031 0.000 1.007 118 E CA 0.712 57.132 56.400 0.033 0.000 0.849 118 E CB -0.803 28.908 29.700 0.020 0.000 0.774 118 E HN 0.244 nan 8.360 nan 0.000 0.506 119 N N 1.110 119.826 118.700 0.027 0.000 2.276 119 N HA 0.103 4.839 4.740 -0.006 0.000 0.212 119 N C -0.695 174.834 175.510 0.033 0.000 1.127 119 N CA 0.113 53.175 53.050 0.020 0.000 0.834 119 N CB 1.294 39.783 38.487 0.004 0.000 1.014 119 N HN 0.001 nan 8.380 nan 0.000 0.491 120 V N 0.651 120.603 119.914 0.063 0.000 2.555 120 V HA 0.692 4.808 4.120 -0.006 0.000 0.302 120 V C -0.020 176.135 176.094 0.102 0.000 1.038 120 V CA -1.151 61.208 62.300 0.098 0.000 0.887 120 V CB 1.736 33.672 31.823 0.188 0.000 0.991 120 V HN 0.094 nan 8.190 nan 0.000 0.434 121 A N 3.830 126.706 122.820 0.094 0.000 2.337 121 A HA 0.823 5.139 4.320 -0.006 0.000 0.329 121 A C -1.486 176.180 177.584 0.136 0.000 1.146 121 A CA -0.521 51.575 52.037 0.099 0.000 0.800 121 A CB 0.998 20.033 19.000 0.059 0.000 1.220 121 A HN 0.877 nan 8.150 nan 0.000 0.472 122 Y N 1.643 121.958 120.300 0.025 0.000 2.391 122 Y HA 0.534 5.070 4.550 -0.025 0.000 0.341 122 Y C -0.997 174.926 175.900 0.038 0.000 0.965 122 Y CA -0.650 57.458 58.100 0.014 0.000 1.067 122 Y CB 2.060 40.485 38.460 -0.057 0.000 1.199 122 Y HN 0.478 nan 8.280 nan 0.000 0.450 123 V N 5.888 125.765 119.914 -0.061 0.000 2.357 123 V HA 0.784 4.900 4.120 -0.006 0.000 0.284 123 V C 0.172 176.338 176.094 0.119 0.000 1.018 123 V CA -0.234 62.109 62.300 0.072 0.000 0.841 123 V CB 0.870 32.698 31.823 0.009 0.000 0.991 123 V HN 0.935 nan 8.190 nan 0.000 0.437 124 G N 2.456 111.428 108.800 0.287 0.000 2.658 124 G HA2 0.646 4.602 3.960 -0.006 0.000 0.292 124 G HA3 0.646 4.602 3.960 -0.006 0.000 0.292 124 G C -0.294 174.710 174.900 0.173 0.000 1.320 124 G CA -0.083 45.197 45.100 0.299 0.000 0.933 124 G HN 0.624 nan 8.290 nan 0.000 0.476 125 D N -1.453 119.034 120.400 0.146 0.000 2.520 125 D HA 0.156 4.792 4.640 -0.006 0.000 0.223 125 D C -0.570 175.796 176.300 0.111 0.000 1.186 125 D CA 0.083 54.147 54.000 0.107 0.000 0.821 125 D CB 1.056 41.905 40.800 0.082 0.000 1.072 125 D HN 0.221 nan 8.370 nan 0.000 0.518 126 D N -0.312 120.152 120.400 0.106 0.000 2.579 126 D HA 0.315 4.952 4.640 -0.006 0.000 0.257 126 D C 1.312 177.634 176.300 0.036 0.000 1.176 126 D CA -0.668 53.371 54.000 0.066 0.000 0.914 126 D CB 1.931 42.756 40.800 0.041 0.000 1.431 126 D HN -0.168 nan 8.370 nan 0.000 0.454 127 L N 1.099 122.292 121.223 -0.049 0.000 2.131 127 L HA -0.088 4.248 4.340 -0.006 0.000 0.210 127 L C 2.309 179.193 176.870 0.023 0.000 1.092 127 L CA 0.631 55.452 54.840 -0.032 0.000 0.759 127 L CB -0.285 41.692 42.059 -0.136 0.000 0.903 127 L HN 0.480 nan 8.230 nan 0.000 0.435 128 I N 0.327 120.895 120.570 -0.003 0.000 2.530 128 I HA -0.313 3.853 4.170 -0.006 0.000 0.257 128 I C 1.814 177.920 176.117 -0.018 0.000 1.179 128 I CA 1.599 62.898 61.300 -0.002 0.000 1.440 128 I CB -0.331 37.670 38.000 0.002 0.000 1.087 128 I HN 0.246 nan 8.210 nan 0.000 0.440 129 D N -0.771 119.630 120.400 0.002 0.000 2.277 129 D HA -0.199 4.437 4.640 -0.006 0.000 0.208 129 D C 1.781 177.962 176.300 -0.199 0.000 0.962 129 D CA 0.565 54.502 54.000 -0.105 0.000 0.865 129 D CB -0.430 40.388 40.800 0.031 0.000 0.939 129 D HN 0.597 nan 8.370 nan 0.000 0.510 130 W N 2.116 123.292 121.300 -0.206 0.000 2.358 130 W HA -0.111 4.551 4.660 0.003 0.000 0.303 130 W C -1.247 175.130 176.519 -0.237 0.000 1.208 130 W CA 0.891 58.116 57.345 -0.200 0.000 1.274 130 W CB -0.944 28.442 29.460 -0.124 0.000 1.138 130 W HN 0.025 nan 8.180 nan 0.000 0.515 131 P HA -0.204 nan 4.420 nan 0.000 0.216 131 P C 1.787 178.707 177.300 -0.634 0.000 1.150 131 P CA 1.916 64.730 63.100 -0.475 0.000 0.843 131 P CB -0.219 31.336 31.700 -0.242 0.000 0.787 132 V N -1.287 118.203 119.914 -0.707 0.000 2.346 132 V HA -0.194 3.922 4.120 -0.006 0.000 0.244 132 V C 2.369 177.859 176.094 -1.007 0.000 1.037 132 V CA 1.701 63.415 62.300 -0.977 0.000 1.029 132 V CB -1.091 30.090 31.823 -1.070 0.000 0.663 132 V HN 0.067 nan 8.190 nan 0.000 0.454 133 M N -0.254 118.773 119.600 -0.956 0.000 2.202 133 M HA -0.255 4.221 4.480 -0.006 0.000 0.262 133 M C 2.181 177.955 176.300 -0.876 0.000 1.063 133 M CA 1.927 56.796 55.300 -0.719 0.000 1.097 133 M CB -0.512 31.867 32.600 -0.368 0.000 1.382 133 M HN 0.377 nan 8.290 nan 0.000 0.413 134 E N 0.669 120.025 120.200 -1.407 0.000 2.209 134 E HA -0.202 4.144 4.350 -0.006 0.000 0.196 134 E C 1.554 177.833 176.600 -0.535 0.000 0.993 134 E CA 1.152 56.836 56.400 -1.194 0.000 0.819 134 E CB 0.183 29.162 29.700 -1.203 0.000 0.745 134 E HN 0.475 nan 8.360 nan 0.000 0.477 135 K N 0.102 120.210 120.400 -0.487 0.000 2.356 135 K HA 0.054 4.370 4.320 -0.006 0.000 0.195 135 K C 0.739 177.269 176.600 -0.116 0.000 1.037 135 K CA 0.305 56.443 56.287 -0.248 0.000 1.014 135 K CB 0.868 33.242 32.500 -0.210 0.000 0.815 135 K HN 0.044 nan 8.250 nan 0.000 0.507 136 V N -2.047 117.768 119.914 -0.166 0.000 3.214 136 V HA 0.329 4.446 4.120 -0.006 0.000 0.306 136 V C 1.367 177.466 176.094 0.008 0.000 1.078 136 V CA -0.174 62.118 62.300 -0.013 0.000 1.077 136 V CB 1.082 32.911 31.823 0.010 0.000 1.121 136 V HN 0.165 nan 8.190 nan 0.000 0.468 137 G N 0.824 109.651 108.800 0.046 0.000 2.394 137 G HA2 0.019 3.975 3.960 -0.006 0.000 0.215 137 G HA3 0.019 3.975 3.960 -0.006 0.000 0.215 137 G C 0.347 175.274 174.900 0.046 0.000 1.165 137 G CA 1.000 46.124 45.100 0.040 0.000 0.784 137 G HN 0.762 nan 8.290 nan 0.000 0.535 138 L N 1.886 123.144 121.223 0.059 0.000 2.377 138 L HA 0.532 4.869 4.340 -0.006 0.000 0.270 138 L C -0.031 176.904 176.870 0.108 0.000 0.991 138 L CA -0.772 54.114 54.840 0.077 0.000 0.851 138 L CB 1.803 43.898 42.059 0.059 0.000 1.218 138 L HN 0.083 nan 8.230 nan 0.000 0.420 139 S N 3.689 119.465 115.700 0.126 0.000 2.525 139 S HA 0.855 5.321 4.470 -0.006 0.000 0.278 139 S C -0.427 174.300 174.600 0.211 0.000 1.234 139 S CA -0.659 57.641 58.200 0.168 0.000 1.058 139 S CB 1.700 65.009 63.200 0.182 0.000 0.983 139 S HN 0.380 nan 8.310 nan 0.000 0.495 140 V N 1.766 121.815 119.914 0.226 0.000 2.577 140 V HA 0.758 4.874 4.120 -0.006 0.000 0.303 140 V C 0.033 176.232 176.094 0.175 0.000 1.042 140 V CA -0.766 61.660 62.300 0.210 0.000 0.872 140 V CB 1.435 33.389 31.823 0.217 0.000 0.998 140 V HN 1.209 nan 8.190 nan 0.000 0.423 141 A N 4.225 127.108 122.820 0.106 0.000 2.292 141 A HA 0.836 5.152 4.320 -0.006 0.000 0.319 141 A C -0.022 177.569 177.584 0.010 0.000 1.206 141 A CA -0.549 51.529 52.037 0.069 0.000 0.835 141 A CB 1.355 20.378 19.000 0.038 0.000 1.164 141 A HN 1.423 nan 8.150 nan 0.000 0.505 142 V N 0.527 120.455 119.914 0.024 0.000 3.096 142 V HA 0.449 4.565 4.120 -0.006 0.000 0.306 142 V C 1.456 177.529 176.094 -0.036 0.000 1.088 142 V CA 0.327 62.623 62.300 -0.008 0.000 1.129 142 V CB 0.142 31.974 31.823 0.015 0.000 1.014 142 V HN 1.403 nan 8.190 nan 0.000 0.486 143 A N 2.113 124.900 122.820 -0.055 0.000 1.986 143 A HA -0.153 4.163 4.320 -0.006 0.000 0.220 143 A C 1.473 179.030 177.584 -0.044 0.000 1.171 143 A CA 1.845 53.844 52.037 -0.063 0.000 0.640 143 A CB -0.760 18.207 19.000 -0.055 0.000 0.811 143 A HN 1.189 nan 8.150 nan 0.000 0.451 144 D N -0.899 119.485 120.400 -0.027 0.000 2.559 144 D HA 0.487 5.123 4.640 -0.006 0.000 0.234 144 D C 0.401 176.694 176.300 -0.012 0.000 1.226 144 D CA 0.286 54.271 54.000 -0.024 0.000 0.830 144 D CB -0.650 40.139 40.800 -0.018 0.000 1.028 144 D HN 0.360 nan 8.370 nan 0.000 0.492 145 A N 0.547 123.365 122.820 -0.002 0.000 2.409 145 A HA 0.069 4.385 4.320 -0.006 0.000 0.246 145 A C 0.491 178.093 177.584 0.031 0.000 1.099 145 A CA -0.298 51.758 52.037 0.032 0.000 0.789 145 A CB -0.097 18.929 19.000 0.042 0.000 1.053 145 A HN 0.509 nan 8.150 nan 0.000 0.503 146 H N 1.017 120.080 119.070 -0.011 0.000 3.094 146 H HA 0.000 4.554 4.556 -0.004 0.000 0.320 146 H C -1.573 173.731 175.328 -0.039 0.000 1.000 146 H CA -0.596 55.439 56.048 -0.022 0.000 1.413 146 H CB 0.724 30.476 29.762 -0.017 0.000 1.405 146 H HN 0.237 nan 8.280 nan 0.000 0.586 147 P HA -0.155 nan 4.420 nan 0.000 0.217 147 P C 1.744 179.029 177.300 -0.025 0.000 1.148 147 P CA 1.073 64.079 63.100 -0.157 0.000 0.828 147 P CB 0.178 31.738 31.700 -0.233 0.000 0.783 148 L N -2.042 119.279 121.223 0.164 0.000 2.291 148 L HA -0.089 4.247 4.340 -0.006 0.000 0.214 148 L C 2.212 179.058 176.870 -0.040 0.000 1.120 148 L CA 0.556 55.447 54.840 0.084 0.000 0.799 148 L CB -0.584 41.549 42.059 0.124 0.000 0.925 148 L HN 0.002 nan 8.230 nan 0.000 0.446 149 L N -0.172 121.056 121.223 0.009 0.000 2.179 149 L HA -0.098 4.238 4.340 -0.006 0.000 0.208 149 L C 2.231 179.035 176.870 -0.110 0.000 1.096 149 L CA 1.429 56.223 54.840 -0.078 0.000 0.779 149 L CB -0.169 41.906 42.059 0.027 0.000 0.922 149 L HN 0.072 nan 8.230 nan 0.000 0.443 150 I N 0.376 120.906 120.570 -0.067 0.000 2.118 150 I HA -0.256 3.910 4.170 -0.006 0.000 0.241 150 I C -0.338 175.721 176.117 -0.097 0.000 1.070 150 I CA 1.452 62.709 61.300 -0.071 0.000 1.327 150 I CB -1.528 36.433 38.000 -0.065 0.000 1.034 150 I HN 0.284 nan 8.210 nan 0.000 0.405 151 P HA -0.092 nan 4.420 nan 0.000 0.226 151 P C 1.295 178.496 177.300 -0.165 0.000 1.153 151 P CA 1.228 64.254 63.100 -0.122 0.000 0.777 151 P CB -0.085 31.541 31.700 -0.122 0.000 0.794 152 R N -0.464 119.866 120.500 -0.284 0.000 2.153 152 R HA 0.210 4.546 4.340 -0.006 0.000 0.218 152 R C 1.057 177.255 176.300 -0.170 0.000 1.072 152 R CA 0.266 56.071 56.100 -0.491 0.000 0.990 152 R CB -0.347 29.198 30.300 -1.257 0.000 0.889 152 R HN 0.123 nan 8.270 nan 0.000 0.452 153 A N 1.303 124.110 122.820 -0.023 0.000 2.371 153 A HA 0.074 4.391 4.320 -0.006 0.000 0.257 153 A C 0.230 177.895 177.584 0.134 0.000 1.089 153 A CA -0.542 51.587 52.037 0.153 0.000 0.794 153 A CB 0.471 19.550 19.000 0.130 0.000 1.029 153 A HN 0.052 nan 8.150 nan 0.000 0.488 154 D N -0.627 119.882 120.400 0.182 0.000 2.117 154 D HA -0.089 4.548 4.640 -0.006 0.000 0.197 154 D C -0.172 176.253 176.300 0.209 0.000 0.987 154 D CA 2.079 56.178 54.000 0.165 0.000 0.829 154 D CB -0.028 40.865 40.800 0.156 0.000 0.961 154 D HN 0.550 nan 8.370 nan 0.000 0.460 155 Y N 0.195 120.530 120.300 0.059 0.000 2.442 155 Y HA 0.386 4.931 4.550 -0.008 0.000 0.344 155 Y C -1.173 174.748 175.900 0.034 0.000 0.976 155 Y CA -1.028 57.096 58.100 0.039 0.000 1.040 155 Y CB 1.657 40.137 38.460 0.033 0.000 1.228 155 Y HN -0.393 nan 8.280 nan 0.000 0.451 156 V N 5.490 125.063 119.914 -0.569 0.000 2.370 156 V HA 0.319 4.435 4.120 -0.006 0.000 0.283 156 V C 0.092 175.669 176.094 -0.862 0.000 1.023 156 V CA -0.679 61.324 62.300 -0.496 0.000 0.857 156 V CB 1.332 32.993 31.823 -0.270 0.000 0.985 156 V HN 0.902 nan 8.190 nan 0.000 0.443 157 T N 2.557 116.801 114.554 -0.516 0.000 2.900 157 T HA 0.211 4.557 4.350 -0.006 0.000 0.307 157 T C 1.024 175.581 174.700 -0.238 0.000 1.065 157 T CA -0.211 61.676 62.100 -0.354 0.000 1.105 157 T CB 1.009 69.811 68.868 -0.110 0.000 0.979 157 T HN 0.509 nan 8.240 nan 0.000 0.544 158 R N 0.570 120.982 120.500 -0.147 0.000 2.119 158 R HA 0.273 4.609 4.340 -0.006 0.000 0.222 158 R C 0.576 176.859 176.300 -0.028 0.000 1.088 158 R CA 0.650 56.720 56.100 -0.050 0.000 0.984 158 R CB -0.178 30.157 30.300 0.059 0.000 0.884 158 R HN 0.616 nan 8.270 nan 0.000 0.447 159 I N 0.665 121.204 120.570 -0.050 0.000 2.428 159 I HA 0.325 4.491 4.170 -0.006 0.000 0.296 159 I C 0.534 176.639 176.117 -0.020 0.000 0.985 159 I CA -1.475 59.817 61.300 -0.014 0.000 1.260 159 I CB 0.938 38.937 38.000 -0.001 0.000 1.389 159 I HN 0.043 nan 8.210 nan 0.000 0.484 160 A N 4.110 126.929 122.820 -0.001 0.000 2.346 160 A HA 0.563 4.879 4.320 -0.006 0.000 0.252 160 A C 0.783 178.374 177.584 0.011 0.000 1.089 160 A CA -0.076 51.961 52.037 0.001 0.000 0.797 160 A CB -0.081 18.922 19.000 0.004 0.000 1.047 160 A HN 0.911 nan 8.150 nan 0.000 0.494 161 G N -0.979 107.829 108.800 0.014 0.000 2.353 161 G HA2 0.486 4.442 3.960 -0.006 0.000 0.239 161 G HA3 0.486 4.442 3.960 -0.006 0.000 0.239 161 G C 1.249 176.166 174.900 0.029 0.000 1.295 161 G CA 0.497 45.612 45.100 0.026 0.000 0.884 161 G HN 2.320 nan 8.290 nan 0.000 0.537 162 G N 1.864 110.690 108.800 0.043 0.000 2.184 162 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.264 162 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.264 162 G C 1.317 176.248 174.900 0.051 0.000 0.975 162 G CA 0.670 45.798 45.100 0.046 0.000 0.642 162 G HN 0.710 nan 8.290 nan 0.000 0.536 163 R N -0.222 120.307 120.500 0.047 0.000 2.437 163 R HA 0.419 4.755 4.340 -0.006 0.000 0.257 163 R C 1.659 177.995 176.300 0.060 0.000 0.927 163 R CA 1.030 57.160 56.100 0.049 0.000 1.078 163 R CB 0.594 30.918 30.300 0.039 0.000 1.161 163 R HN 1.357 nan 8.270 nan 0.000 0.529 164 G N -0.113 108.723 108.800 0.060 0.000 2.174 164 G HA2 -0.180 3.776 3.960 -0.006 0.000 0.140 164 G HA3 -0.180 3.776 3.960 -0.006 0.000 0.140 164 G C 0.858 175.773 174.900 0.024 0.000 1.031 164 G CA 0.124 45.265 45.100 0.068 0.000 0.728 164 G HN 0.282 nan 8.290 nan 0.000 0.496 165 A N -0.057 122.770 122.820 0.010 0.000 1.902 165 A HA 0.261 4.577 4.320 -0.006 0.000 0.217 165 A C 2.528 180.109 177.584 -0.006 0.000 1.181 165 A CA 2.562 54.587 52.037 -0.019 0.000 0.623 165 A CB -0.398 18.602 19.000 0.000 0.000 0.818 165 A HN 1.028 nan 8.150 nan 0.000 0.443 166 V N 0.094 120.024 119.914 0.026 0.000 2.358 166 V HA -0.230 3.887 4.120 -0.006 0.000 0.246 166 V C 2.662 178.778 176.094 0.037 0.000 1.047 166 V CA 2.307 64.627 62.300 0.034 0.000 1.035 166 V CB -0.816 31.036 31.823 0.048 0.000 0.658 166 V HN 0.660 nan 8.190 nan 0.000 0.452 167 R N 0.952 121.488 120.500 0.059 0.000 2.091 167 R HA -0.224 4.112 4.340 -0.006 0.000 0.238 167 R C 2.229 178.574 176.300 0.076 0.000 1.136 167 R CA 2.314 58.473 56.100 0.098 0.000 0.959 167 R CB -0.743 29.645 30.300 0.146 0.000 0.856 167 R HN 0.660 nan 8.270 nan 0.000 0.437 168 E N -0.620 119.547 120.200 -0.054 0.000 2.085 168 E HA -0.160 4.186 4.350 -0.006 0.000 0.194 168 E C 1.711 178.244 176.600 -0.112 0.000 0.994 168 E CA 1.720 57.928 56.400 -0.319 0.000 0.801 168 E CB 0.045 29.327 29.700 -0.696 0.000 0.743 168 E HN 0.254 nan 8.360 nan 0.000 0.453 169 V N 0.467 120.360 119.914 -0.035 0.000 2.358 169 V HA -0.310 3.806 4.120 -0.006 0.000 0.246 169 V C 2.563 178.657 176.094 0.001 0.000 1.047 169 V CA 1.610 63.906 62.300 -0.005 0.000 1.035 169 V CB -0.485 31.356 31.823 0.030 0.000 0.658 169 V HN 0.538 nan 8.190 nan 0.000 0.452 170 C N 0.241 119.556 119.300 0.025 0.000 2.413 170 C HA -0.171 4.285 4.460 -0.006 0.000 0.276 170 C C 2.535 177.557 174.990 0.053 0.000 1.248 170 C CA 0.926 59.965 59.018 0.035 0.000 1.742 170 C CB -1.096 26.672 27.740 0.047 0.000 2.017 170 C HN 0.595 nan 8.230 nan 0.000 0.481 171 D N 0.568 121.027 120.400 0.098 0.000 2.149 171 D HA -0.112 4.524 4.640 -0.006 0.000 0.198 171 D C 1.904 178.255 176.300 0.086 0.000 0.990 171 D CA 0.912 54.994 54.000 0.137 0.000 0.839 171 D CB -0.545 40.425 40.800 0.283 0.000 0.948 171 D HN 0.355 nan 8.370 nan 0.000 0.460 172 L N 0.661 121.906 121.223 0.037 0.000 2.027 172 L HA -0.093 4.243 4.340 -0.006 0.000 0.206 172 L C 2.190 179.038 176.870 -0.036 0.000 1.074 172 L CA 1.375 56.193 54.840 -0.036 0.000 0.745 172 L CB -0.591 41.364 42.059 -0.174 0.000 0.898 172 L HN 0.000 nan 8.230 nan 0.000 0.433 173 L N -1.274 119.933 121.223 -0.026 0.000 2.017 173 L HA -0.245 4.091 4.340 -0.006 0.000 0.208 173 L C 2.554 179.421 176.870 -0.004 0.000 1.073 173 L CA 1.411 56.240 54.840 -0.018 0.000 0.745 173 L CB -0.731 41.322 42.059 -0.009 0.000 0.894 173 L HN 0.304 nan 8.230 nan 0.000 0.432 174 L N -0.681 120.547 121.223 0.009 0.000 2.046 174 L HA -0.235 4.101 4.340 -0.006 0.000 0.208 174 L C 2.598 179.476 176.870 0.014 0.000 1.077 174 L CA 0.788 55.637 54.840 0.014 0.000 0.747 174 L CB -0.521 41.553 42.059 0.025 0.000 0.896 174 L HN 0.229 nan 8.230 nan 0.000 0.432 175 L N 0.398 121.633 121.223 0.019 0.000 2.012 175 L HA -0.169 4.167 4.340 -0.006 0.000 0.210 175 L C 2.650 179.523 176.870 0.005 0.000 1.073 175 L CA 2.074 56.924 54.840 0.017 0.000 0.748 175 L CB -0.757 41.316 42.059 0.024 0.000 0.891 175 L HN 0.158 nan 8.230 nan 0.000 0.431 176 A N -1.338 121.479 122.820 -0.005 0.000 1.978 176 A HA -0.242 4.074 4.320 -0.006 0.000 0.220 176 A C 2.109 179.690 177.584 -0.004 0.000 1.170 176 A CA 1.888 53.919 52.037 -0.010 0.000 0.636 176 A CB -0.512 18.475 19.000 -0.022 0.000 0.810 176 A HN 0.711 nan 8.150 nan 0.000 0.448 177 Q N -1.716 118.083 119.800 -0.002 0.000 2.319 177 Q HA 0.304 4.640 4.340 -0.006 0.000 0.202 177 Q C 0.856 176.857 176.000 0.002 0.000 0.896 177 Q CA 0.233 56.036 55.803 -0.000 0.000 0.942 177 Q CB 0.310 29.047 28.738 -0.001 0.000 1.083 177 Q HN 0.827 nan 8.270 nan 0.000 0.510 178 G N 1.864 110.667 108.800 0.004 0.000 2.221 178 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.265 178 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.265 178 G C 0.467 175.372 174.900 0.007 0.000 1.041 178 G CA 0.665 45.768 45.100 0.006 0.000 0.807 178 G HN 0.327 nan 8.290 nan 0.000 0.502 179 K N -1.255 119.150 120.400 0.009 0.000 2.402 179 K HA 0.367 4.683 4.320 -0.006 0.000 0.204 179 K C 2.145 178.755 176.600 0.016 0.000 1.056 179 K CA -0.006 56.286 56.287 0.009 0.000 1.069 179 K CB 0.306 32.809 32.500 0.004 0.000 0.888 179 K HN 0.245 nan 8.250 nan 0.000 0.546 180 L N 1.956 123.193 121.223 0.023 0.000 2.017 180 L HA -0.144 4.192 4.340 -0.006 0.000 0.208 180 L C 1.075 177.970 176.870 0.040 0.000 1.073 180 L CA 2.118 56.979 54.840 0.036 0.000 0.745 180 L CB -0.190 41.894 42.059 0.040 0.000 0.894 180 L HN 0.078 nan 8.230 nan 0.000 0.432 181 D N -0.880 119.538 120.400 0.030 0.000 2.178 181 D HA -0.150 4.487 4.640 -0.006 0.000 0.201 181 D C 1.694 178.014 176.300 0.032 0.000 0.980 181 D CA 1.203 55.221 54.000 0.030 0.000 0.842 181 D CB 0.112 40.924 40.800 0.020 0.000 0.948 181 D HN 0.380 nan 8.370 nan 0.000 0.472 182 E N -0.142 120.074 120.200 0.025 0.000 2.476 182 E HA 0.228 4.574 4.350 -0.006 0.000 0.199 182 E C 0.218 176.830 176.600 0.019 0.000 1.021 182 E CA -0.079 56.334 56.400 0.021 0.000 0.907 182 E CB 0.451 30.158 29.700 0.013 0.000 0.974 182 E HN 0.146 nan 8.360 nan 0.000 0.489 183 A N 1.643 124.475 122.820 0.020 0.000 2.477 183 A HA 0.222 4.538 4.320 -0.006 0.000 0.246 183 A C 0.016 177.596 177.584 -0.007 0.000 1.078 183 A CA 0.342 52.378 52.037 -0.002 0.000 0.770 183 A CB 0.168 19.167 19.000 -0.003 0.000 1.011 183 A HN -0.080 nan 8.150 nan 0.000 0.494 184 K N 0.981 121.345 120.400 -0.061 0.000 2.378 184 K HA 0.648 4.965 4.320 -0.006 0.000 0.252 184 K C 0.220 176.676 176.600 -0.240 0.000 0.931 184 K CA 0.063 56.300 56.287 -0.083 0.000 0.794 184 K CB 2.441 34.928 32.500 -0.022 0.000 1.181 184 K HN 0.941 nan 8.250 nan 0.000 0.425 185 G N 1.146 109.674 108.800 -0.454 0.000 2.975 185 G HA2 0.488 4.444 3.960 -0.006 0.000 0.291 185 G HA3 0.488 4.444 3.960 -0.006 0.000 0.291 185 G C -1.620 173.114 174.900 -0.277 0.000 1.334 185 G CA -0.537 44.197 45.100 -0.610 0.000 0.843 185 G HN 0.359 nan 8.290 nan 0.000 0.548 186 Q N -0.321 119.397 119.800 -0.136 0.000 2.304 186 Q HA 0.579 4.915 4.340 -0.006 0.000 0.270 186 Q C -0.519 175.652 176.000 0.285 0.000 1.035 186 Q CA -0.422 55.465 55.803 0.139 0.000 0.781 186 Q CB 2.171 30.938 28.738 0.048 0.000 1.261 186 Q HN 0.386 nan 8.270 nan 0.000 0.444 187 S N 3.663 119.584 115.700 0.369 0.000 3.530 187 S HA 0.446 4.912 4.470 -0.006 0.000 0.279 187 S C -0.250 174.425 174.600 0.126 0.000 1.280 187 S CA -0.241 58.109 58.200 0.250 0.000 0.946 187 S CB -0.930 62.318 63.200 0.080 0.000 1.501 187 S HN 0.521 nan 8.310 nan 0.000 0.498 188 I N 0.000 120.635 120.570 0.109 0.000 2.984 188 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 188 I CA 0.000 61.336 61.300 0.060 0.000 1.566 188 I CB 0.000 38.023 38.000 0.038 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494