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 1wlj_1_A DATA FIRST_RESID 6 DATA SEQUENCE EVVAMDCEMV GLGPHRESGL ARCSLVNVHG AVLYDKFIRP EGEITDYRTR DATA SEQUENCE VSGVTPQHMV GATPFAVARL EILQLLKGKL VVGHDLKHDF QALKEDMSGY DATA SEQUENCE TIYDTSTDRL LWREAKLXXX XXVSLRVLSE RLLHKSIQNS LLGHSSVEDA DATA SEQUENCE RATMELYQIS QRIRARRGLP RLA 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.576 176.600 -0.039 0.000 1.382 6 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 6 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 7 V N 1.186 121.062 119.914 -0.063 0.000 2.656 7 V HA 0.878 4.998 4.120 0.001 0.000 0.307 7 V C -0.127 175.908 176.094 -0.098 0.000 1.051 7 V CA -0.491 61.743 62.300 -0.111 0.000 0.893 7 V CB 1.492 33.205 31.823 -0.183 0.000 0.999 7 V HN 0.963 nan 8.190 nan 0.000 0.426 8 V N 1.192 121.053 119.914 -0.088 0.000 2.808 8 V HA 1.009 5.129 4.120 0.001 0.000 0.308 8 V C -0.214 175.851 176.094 -0.049 0.000 1.099 8 V CA -0.839 61.427 62.300 -0.056 0.000 0.920 8 V CB 1.596 33.401 31.823 -0.029 0.000 1.014 8 V HN 1.160 nan 8.190 nan 0.000 0.425 9 A N 6.065 128.865 122.820 -0.033 0.000 2.305 9 A HA 0.948 5.269 4.320 0.001 0.000 0.322 9 A C -0.437 177.148 177.584 0.001 0.000 1.187 9 A CA -0.640 51.394 52.037 -0.004 0.000 0.825 9 A CB 1.526 20.536 19.000 0.015 0.000 1.164 9 A HN 1.526 nan 8.150 nan 0.000 0.498 10 M N 2.125 121.728 119.600 0.004 0.000 2.518 10 M HA 0.651 5.131 4.480 0.001 0.000 0.300 10 M C -2.104 174.195 176.300 -0.003 0.000 1.175 10 M CA -0.414 54.874 55.300 -0.020 0.000 0.890 10 M CB 2.243 34.794 32.600 -0.081 0.000 1.710 10 M HN 0.737 nan 8.290 nan 0.000 0.453 11 D N 2.537 122.933 120.400 -0.008 0.000 2.859 11 D HA 0.619 5.260 4.640 0.001 0.000 0.223 11 D C -1.962 174.333 176.300 -0.008 0.000 1.218 11 D CA -0.122 53.883 54.000 0.009 0.000 0.850 11 D CB 2.156 42.972 40.800 0.027 0.000 1.656 11 D HN 0.813 nan 8.370 nan 0.000 0.484 12 C N 2.062 121.363 119.300 0.002 0.000 2.779 12 C HA 0.770 5.231 4.460 0.001 0.000 0.314 12 C C -0.703 174.297 174.990 0.017 0.000 1.231 12 C CA -0.827 58.188 59.018 -0.004 0.000 1.652 12 C CB 1.754 29.488 27.740 -0.008 0.000 2.198 12 C HN 0.496 nan 8.230 nan 0.000 0.483 13 E N 1.033 121.238 120.200 0.008 0.000 2.227 13 E HA 0.737 5.087 4.350 0.001 0.000 0.268 13 E C -0.978 175.641 176.600 0.031 0.000 0.907 13 E CA -0.443 55.971 56.400 0.023 0.000 0.786 13 E CB 1.872 31.584 29.700 0.019 0.000 1.191 13 E HN 0.505 nan 8.360 nan 0.000 0.411 14 M N 0.798 120.412 119.600 0.024 0.000 2.644 14 M HA 0.462 4.943 4.480 0.001 0.000 0.304 14 M C -0.340 175.960 176.300 0.000 0.000 1.215 14 M CA -1.065 54.243 55.300 0.014 0.000 0.871 14 M CB 2.147 34.748 32.600 0.001 0.000 1.740 14 M HN 0.315 nan 8.290 nan 0.000 0.464 15 V N -1.685 118.213 119.914 -0.026 0.000 3.166 15 V HA 1.065 5.185 4.120 0.001 0.000 0.317 15 V C -0.022 176.020 176.094 -0.087 0.000 1.136 15 V CA -0.943 61.316 62.300 -0.067 0.000 1.035 15 V CB 1.470 33.205 31.823 -0.148 0.000 1.110 15 V HN 0.906 nan 8.190 nan 0.000 0.450 16 G N 1.045 109.783 108.800 -0.104 0.000 2.338 16 G HA2 0.621 4.582 3.960 0.001 0.000 0.298 16 G HA3 0.621 4.582 3.960 0.001 0.000 0.298 16 G C -0.879 173.952 174.900 -0.115 0.000 1.140 16 G CA -0.638 44.411 45.100 -0.086 0.000 0.860 16 G HN 0.758 nan 8.290 nan 0.000 0.470 17 L N 1.662 122.829 121.223 -0.093 0.000 2.333 17 L HA 0.765 5.106 4.340 0.001 0.000 0.269 17 L C 1.011 177.833 176.870 -0.080 0.000 1.010 17 L CA -0.356 54.422 54.840 -0.102 0.000 0.818 17 L CB 1.693 43.687 42.059 -0.109 0.000 1.306 17 L HN 0.991 nan 8.230 nan 0.000 0.430 18 G N 2.015 110.761 108.800 -0.091 0.000 2.806 18 G HA2 -0.193 3.768 3.960 0.001 0.000 0.236 18 G HA3 -0.193 3.768 3.960 0.001 0.000 0.236 18 G C -1.873 172.945 174.900 -0.136 0.000 1.387 18 G CA -0.195 44.844 45.100 -0.102 0.000 0.884 18 G HN 0.570 nan 8.290 nan 0.000 0.560 19 P HA -0.101 nan 4.420 nan 0.000 0.222 19 P C 0.697 177.781 177.300 -0.359 0.000 1.147 19 P CA 1.726 64.626 63.100 -0.333 0.000 0.790 19 P CB -0.031 31.387 31.700 -0.470 0.000 0.780 20 H N -0.618 118.436 119.070 -0.027 0.000 2.505 20 H HA 0.299 4.855 4.556 0.001 0.000 0.286 20 H C 0.339 175.649 175.328 -0.031 0.000 1.072 20 H CA -0.397 55.637 56.048 -0.025 0.000 1.141 20 H CB -0.109 29.640 29.762 -0.022 0.000 1.550 20 H HN 0.094 nan 8.280 nan 0.000 0.547 21 R N 0.761 121.274 120.500 0.023 0.000 3.225 21 R HA -0.173 4.167 4.340 0.001 0.000 0.245 21 R C 0.184 176.483 176.300 -0.002 0.000 0.928 21 R CA 0.743 56.839 56.100 -0.007 0.000 0.632 21 R CB -2.001 28.297 30.300 -0.005 0.000 1.038 21 R HN 0.660 nan 8.270 nan 0.000 0.461 22 E N 0.730 120.931 120.200 0.001 0.000 2.354 22 E HA 0.305 4.655 4.350 0.001 0.000 0.269 22 E C 0.191 176.770 176.600 -0.035 0.000 1.036 22 E CA -0.193 56.203 56.400 -0.006 0.000 0.876 22 E CB 0.722 30.423 29.700 0.002 0.000 1.009 22 E HN 0.317 nan 8.360 nan 0.000 0.416 23 S N 0.563 116.244 115.700 -0.032 0.000 2.546 23 S HA 0.458 4.928 4.470 0.001 0.000 0.290 23 S C 0.506 175.076 174.600 -0.049 0.000 1.290 23 S CA 0.324 58.501 58.200 -0.038 0.000 1.069 23 S CB 0.477 63.659 63.200 -0.030 0.000 0.846 23 S HN 0.976 nan 8.310 nan 0.000 0.495 24 G N 1.854 110.618 108.800 -0.059 0.000 2.617 24 G HA2 0.522 4.482 3.960 0.001 0.000 0.306 24 G HA3 0.522 4.482 3.960 0.001 0.000 0.306 24 G C -0.989 173.890 174.900 -0.034 0.000 1.360 24 G CA -0.855 44.193 45.100 -0.088 0.000 0.983 24 G HN 0.617 nan 8.290 nan 0.000 0.496 25 L N 2.193 123.419 121.223 0.005 0.000 2.559 25 L HA 0.446 4.786 4.340 0.001 0.000 0.274 25 L C 1.117 178.055 176.870 0.113 0.000 1.205 25 L CA 1.122 56.024 54.840 0.103 0.000 0.907 25 L CB 0.965 43.183 42.059 0.265 0.000 1.153 25 L HN 0.686 nan 8.230 nan 0.000 0.490 26 A N 5.855 128.735 122.820 0.099 0.000 2.474 26 A HA 0.384 4.705 4.320 0.001 0.000 0.221 26 A C 0.673 178.340 177.584 0.139 0.000 1.298 26 A CA -0.175 51.945 52.037 0.139 0.000 1.008 26 A CB 0.233 19.316 19.000 0.137 0.000 1.217 26 A HN 0.660 nan 8.150 nan 0.000 0.553 27 R N -1.062 119.459 120.500 0.035 0.000 2.604 27 R HA 0.501 4.841 4.340 0.001 0.000 0.261 27 R C -2.333 173.925 176.300 -0.070 0.000 1.080 27 R CA -0.228 55.799 56.100 -0.121 0.000 0.917 27 R CB 1.474 31.573 30.300 -0.335 0.000 1.252 27 R HN 0.356 nan 8.270 nan 0.000 0.456 28 C N 2.446 121.712 119.300 -0.057 0.000 2.608 28 C HA 0.770 5.231 4.460 0.001 0.000 0.325 28 C C -1.160 173.863 174.990 0.055 0.000 1.147 28 C CA -0.123 58.906 59.018 0.018 0.000 1.359 28 C CB 1.678 29.464 27.740 0.076 0.000 1.912 28 C HN 0.808 nan 8.230 nan 0.000 0.466 29 S N 5.171 120.885 115.700 0.023 0.000 2.532 29 S HA 0.781 5.252 4.470 0.001 0.000 0.299 29 S C -1.178 173.450 174.600 0.047 0.000 1.105 29 S CA -0.475 57.746 58.200 0.035 0.000 1.018 29 S CB 1.247 64.431 63.200 -0.026 0.000 1.021 29 S HN 0.712 nan 8.310 nan 0.000 0.483 30 L N 3.138 124.410 121.223 0.082 0.000 2.385 30 L HA 0.820 5.160 4.340 0.001 0.000 0.273 30 L C -0.547 176.347 176.870 0.041 0.000 0.990 30 L CA -1.057 53.808 54.840 0.042 0.000 0.821 30 L CB 1.795 43.870 42.059 0.027 0.000 1.279 30 L HN 0.522 nan 8.230 nan 0.000 0.412 31 V N -0.837 119.089 119.914 0.020 0.000 2.962 31 V HA 0.654 4.775 4.120 0.001 0.000 0.313 31 V C -0.581 175.514 176.094 0.003 0.000 1.099 31 V CA -0.804 61.509 62.300 0.021 0.000 0.971 31 V CB 1.888 33.726 31.823 0.025 0.000 1.028 31 V HN 0.869 nan 8.190 nan 0.000 0.430 32 N N 1.706 120.408 118.700 0.003 0.000 2.431 32 N HA 0.209 4.949 4.740 0.001 0.000 0.289 32 N C 0.958 176.427 175.510 -0.068 0.000 1.277 32 N CA 0.119 53.148 53.050 -0.034 0.000 0.972 32 N CB 0.853 39.325 38.487 -0.026 0.000 1.143 32 N HN 0.642 nan 8.380 nan 0.000 0.578 33 V N -0.296 119.519 119.914 -0.165 0.000 2.688 33 V HA -0.196 3.924 4.120 0.001 0.000 0.256 33 V C 1.085 177.061 176.094 -0.198 0.000 1.084 33 V CA 1.729 63.904 62.300 -0.209 0.000 1.103 33 V CB -1.074 30.568 31.823 -0.302 0.000 0.688 33 V HN 0.602 nan 8.190 nan 0.000 0.480 34 H N -0.551 118.540 119.070 0.034 0.000 2.551 34 H HA 0.357 4.913 4.556 -0.000 0.000 0.271 34 H C 1.823 177.168 175.328 0.028 0.000 0.984 34 H CA 0.615 56.681 56.048 0.030 0.000 1.164 34 H CB 0.449 30.225 29.762 0.022 0.000 1.437 34 H HN 0.539 nan 8.280 nan 0.000 0.550 35 G N 0.662 109.523 108.800 0.102 0.000 2.175 35 G HA2 -0.250 3.711 3.960 0.001 0.000 0.244 35 G HA3 -0.250 3.711 3.960 0.001 0.000 0.244 35 G C 0.601 175.540 174.900 0.066 0.000 0.982 35 G CA 0.124 45.269 45.100 0.074 0.000 0.641 35 G HN 0.687 nan 8.290 nan 0.000 0.527 36 A N 0.152 123.021 122.820 0.080 0.000 2.477 36 A HA 0.591 4.911 4.320 0.001 0.000 0.246 36 A C 0.806 178.417 177.584 0.045 0.000 1.078 36 A CA 0.460 52.535 52.037 0.063 0.000 0.770 36 A CB 0.677 19.723 19.000 0.077 0.000 1.011 36 A HN 1.207 nan 8.150 nan 0.000 0.494 37 V N 4.634 124.569 119.914 0.035 0.000 2.470 37 V HA 0.051 4.171 4.120 0.001 0.000 0.276 37 V C 1.129 177.247 176.094 0.039 0.000 1.040 37 V CA 0.310 62.628 62.300 0.030 0.000 1.008 37 V CB 0.521 32.351 31.823 0.012 0.000 0.990 37 V HN 0.854 nan 8.190 nan 0.000 0.477 38 L N 4.602 125.860 121.223 0.058 0.000 2.408 38 L HA 0.328 4.669 4.340 0.001 0.000 0.215 38 L C 0.129 177.089 176.870 0.151 0.000 1.081 38 L CA 0.551 55.440 54.840 0.080 0.000 0.840 38 L CB 0.157 42.255 42.059 0.066 0.000 1.002 38 L HN 0.642 nan 8.230 nan 0.000 0.468 39 Y N -0.309 119.974 120.300 -0.029 0.000 2.521 39 Y HA 0.429 4.979 4.550 0.001 0.000 0.332 39 Y C -1.997 173.869 175.900 -0.057 0.000 1.121 39 Y CA -1.475 56.602 58.100 -0.039 0.000 1.037 39 Y CB 1.824 40.257 38.460 -0.044 0.000 1.330 39 Y HN -0.100 nan 8.280 nan 0.000 0.452 40 D N 4.519 124.687 120.400 -0.387 0.000 2.369 40 D HA 0.354 4.994 4.640 0.001 0.000 0.212 40 D C -1.914 174.130 176.300 -0.427 0.000 1.326 40 D CA -0.363 53.464 54.000 -0.290 0.000 0.933 40 D CB 0.823 41.521 40.800 -0.170 0.000 1.516 40 D HN 0.552 nan 8.370 nan 0.000 0.557 41 K N 2.366 122.509 120.400 -0.427 0.000 2.532 41 K HA 0.452 4.773 4.320 0.001 0.000 0.265 41 K C -1.033 175.412 176.600 -0.258 0.000 0.948 41 K CA -0.818 55.277 56.287 -0.319 0.000 0.842 41 K CB 1.797 34.105 32.500 -0.320 0.000 1.392 41 K HN 0.158 nan 8.250 nan 0.000 0.436 42 F N 2.043 121.958 119.950 -0.058 0.000 2.384 42 F HA 0.426 4.953 4.527 0.001 0.000 0.338 42 F C 0.394 176.213 175.800 0.032 0.000 1.103 42 F CA -0.333 57.658 58.000 -0.015 0.000 1.157 42 F CB 0.732 39.723 39.000 -0.014 0.000 1.167 42 F HN 0.140 nan 8.300 nan 0.000 0.529 43 I N 2.863 123.577 120.570 0.241 0.000 2.545 43 I HA 0.365 4.536 4.170 0.001 0.000 0.292 43 I C -0.506 175.733 176.117 0.204 0.000 1.040 43 I CA -1.230 60.189 61.300 0.199 0.000 1.068 43 I CB 2.016 40.126 38.000 0.184 0.000 1.251 43 I HN 0.338 nan 8.210 nan 0.000 0.424 44 R N 7.969 128.577 120.500 0.181 0.000 2.242 44 R HA 0.358 4.698 4.340 0.001 0.000 0.334 44 R C -2.437 173.958 176.300 0.158 0.000 1.071 44 R CA -1.925 54.263 56.100 0.147 0.000 0.922 44 R CB 0.275 30.648 30.300 0.121 0.000 1.023 44 R HN 0.224 nan 8.270 nan 0.000 0.458 45 P HA 0.022 nan 4.420 nan 0.000 0.271 45 P C -0.867 176.379 177.300 -0.090 0.000 1.233 45 P CA -0.218 62.867 63.100 -0.024 0.000 0.789 45 P CB 0.662 32.309 31.700 -0.089 0.000 0.951 46 E N 0.214 120.232 120.200 -0.305 0.000 1.936 46 E HA 0.518 4.868 4.350 0.001 0.000 0.267 46 E C 0.123 176.617 176.600 -0.176 0.000 1.076 46 E CA 0.087 56.363 56.400 -0.207 0.000 0.870 46 E CB -0.792 28.729 29.700 -0.298 0.000 1.093 46 E HN 0.739 nan 8.360 nan 0.000 0.411 47 G N 2.703 111.441 108.800 -0.104 0.000 2.359 47 G HA2 -0.024 3.936 3.960 0.001 0.000 0.293 47 G HA3 -0.024 3.936 3.960 0.001 0.000 0.293 47 G C -1.362 173.490 174.900 -0.079 0.000 1.300 47 G CA -0.882 44.163 45.100 -0.092 0.000 0.888 47 G HN 0.377 nan 8.290 nan 0.000 0.541 48 E N -0.154 120.000 120.200 -0.077 0.000 2.229 48 E HA 0.457 4.808 4.350 0.001 0.000 0.283 48 E C 0.007 176.540 176.600 -0.111 0.000 1.030 48 E CA -0.652 55.704 56.400 -0.074 0.000 0.836 48 E CB 0.587 30.252 29.700 -0.060 0.000 1.068 48 E HN 0.375 nan 8.360 nan 0.000 0.401 49 I N 5.106 125.590 120.570 -0.145 0.000 2.436 49 I HA 0.005 4.176 4.170 0.001 0.000 0.289 49 I C 1.210 177.199 176.117 -0.212 0.000 1.083 49 I CA 0.074 61.214 61.300 -0.268 0.000 1.372 49 I CB 0.849 38.538 38.000 -0.519 0.000 1.408 49 I HN 0.674 nan 8.210 nan 0.000 0.516 50 T N -0.343 114.111 114.554 -0.168 0.000 3.054 50 T HA 0.151 4.501 4.350 0.001 0.000 0.255 50 T C 0.103 174.766 174.700 -0.061 0.000 1.035 50 T CA -0.208 61.839 62.100 -0.089 0.000 0.941 50 T CB 0.135 68.960 68.868 -0.071 0.000 1.026 50 T HN 0.517 nan 8.240 nan 0.000 0.533 51 D N -0.258 120.071 120.400 -0.118 0.000 2.419 51 D HA 0.217 4.858 4.640 0.001 0.000 0.219 51 D C -0.506 175.743 176.300 -0.084 0.000 1.349 51 D CA -0.720 53.258 54.000 -0.037 0.000 0.964 51 D CB 0.507 41.294 40.800 -0.022 0.000 1.463 51 D HN -0.011 nan 8.370 nan 0.000 0.573 52 Y N 2.576 122.876 120.300 0.000 0.000 2.509 52 Y HA 0.091 4.642 4.550 0.001 0.000 0.293 52 Y C 1.452 177.358 175.900 0.011 0.000 1.133 52 Y CA 0.727 58.834 58.100 0.011 0.000 1.283 52 Y CB 0.046 38.514 38.460 0.013 0.000 1.001 52 Y HN 0.414 nan 8.280 nan 0.000 0.555 53 R N -0.771 119.797 120.500 0.114 0.000 3.610 53 R HA -0.263 4.077 4.340 0.001 0.000 0.274 53 R C 1.002 177.337 176.300 0.059 0.000 1.123 53 R CA 0.633 56.764 56.100 0.051 0.000 0.747 53 R CB -2.544 27.760 30.300 0.007 0.000 1.149 53 R HN 0.304 nan 8.270 nan 0.000 0.471 54 T N 0.192 114.810 114.554 0.107 0.000 2.685 54 T HA -0.281 4.069 4.350 0.001 0.000 0.268 54 T C 1.681 176.409 174.700 0.046 0.000 1.034 54 T CA 1.831 63.987 62.100 0.093 0.000 1.149 54 T CB -0.177 68.734 68.868 0.072 0.000 0.860 54 T HN 0.374 nan 8.240 nan 0.000 0.449 55 R N 0.529 121.042 120.500 0.020 0.000 2.159 55 R HA -0.028 4.313 4.340 0.001 0.000 0.237 55 R C 1.907 178.181 176.300 -0.043 0.000 1.131 55 R CA 1.184 57.286 56.100 0.003 0.000 0.982 55 R CB -0.562 29.740 30.300 0.002 0.000 0.868 55 R HN 0.360 nan 8.270 nan 0.000 0.453 56 V N -1.174 118.674 119.914 -0.110 0.000 2.908 56 V HA 0.001 4.122 4.120 0.001 0.000 0.240 56 V C 1.857 177.772 176.094 -0.298 0.000 1.117 56 V CA 1.154 63.249 62.300 -0.342 0.000 1.133 56 V CB 0.446 32.046 31.823 -0.371 0.000 0.857 56 V HN 0.507 nan 8.190 nan 0.000 0.478 57 S N 0.597 116.236 115.700 -0.102 0.000 2.461 57 S HA 0.124 4.594 4.470 0.001 0.000 0.228 57 S C 1.827 176.480 174.600 0.087 0.000 1.005 57 S CA 1.085 59.283 58.200 -0.003 0.000 0.942 57 S CB 0.200 63.428 63.200 0.046 0.000 0.776 57 S HN 1.249 nan 8.310 nan 0.000 0.514 58 G N 0.423 109.284 108.800 0.102 0.000 2.189 58 G HA2 -0.251 3.710 3.960 0.001 0.000 0.267 58 G HA3 -0.251 3.710 3.960 0.001 0.000 0.267 58 G C 0.078 175.135 174.900 0.261 0.000 0.975 58 G CA 0.265 45.465 45.100 0.167 0.000 0.644 58 G HN 0.756 nan 8.290 nan 0.000 0.537 59 V N 2.028 122.106 119.914 0.274 0.000 2.461 59 V HA 0.645 4.766 4.120 0.001 0.000 0.275 59 V C 0.915 177.191 176.094 0.304 0.000 1.047 59 V CA 0.394 62.901 62.300 0.344 0.000 0.955 59 V CB 1.230 33.264 31.823 0.351 0.000 0.988 59 V HN 0.757 nan 8.190 nan 0.000 0.471 60 T N 2.924 117.627 114.554 0.249 0.000 2.932 60 T HA 0.501 4.851 4.350 0.001 0.000 0.289 60 T C -1.934 172.611 174.700 -0.257 0.000 1.039 60 T CA -2.198 59.830 62.100 -0.119 0.000 1.024 60 T CB 2.232 70.947 68.868 -0.254 0.000 1.090 60 T HN 0.366 nan 8.240 nan 0.000 0.496 61 P HA -0.059 nan 4.420 nan 0.000 0.218 61 P C 1.982 179.166 177.300 -0.194 0.000 1.148 61 P CA 1.882 64.727 63.100 -0.425 0.000 0.822 61 P CB -0.329 31.050 31.700 -0.535 0.000 0.784 62 Q N -0.126 119.507 119.800 -0.279 0.000 2.124 62 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 62 Q C 2.169 178.014 176.000 -0.259 0.000 0.977 62 Q CA 1.619 57.264 55.803 -0.265 0.000 0.850 62 Q CB -2.079 26.454 28.738 -0.343 0.000 0.901 62 Q HN 0.423 nan 8.270 nan 0.000 0.429 63 H N -0.376 118.525 119.070 -0.282 0.000 2.422 63 H HA 0.004 4.560 4.556 0.001 0.000 0.298 63 H C 1.895 177.093 175.328 -0.218 0.000 1.098 63 H CA 1.714 57.481 56.048 -0.469 0.000 1.315 63 H CB 0.090 29.261 29.762 -0.985 0.000 1.382 63 H HN 0.412 nan 8.280 nan 0.000 0.523 64 M N 0.510 120.140 119.600 0.050 0.000 2.492 64 M HA -0.006 4.475 4.480 0.001 0.000 0.262 64 M C 0.607 176.948 176.300 0.069 0.000 1.090 64 M CA 0.250 55.615 55.300 0.109 0.000 1.110 64 M CB -0.226 32.483 32.600 0.182 0.000 1.407 64 M HN -0.173 nan 8.290 nan 0.000 0.470 65 V N 1.391 121.318 119.914 0.022 0.000 2.446 65 V HA 0.342 4.462 4.120 0.001 0.000 0.276 65 V C 1.438 177.546 176.094 0.023 0.000 1.030 65 V CA 0.498 62.806 62.300 0.013 0.000 1.033 65 V CB -0.262 31.549 31.823 -0.020 0.000 0.993 65 V HN 0.820 nan 8.190 nan 0.000 0.477 66 G N 3.866 112.687 108.800 0.035 0.000 2.148 66 G HA2 -0.135 3.826 3.960 0.001 0.000 0.254 66 G HA3 -0.135 3.826 3.960 0.001 0.000 0.254 66 G C 0.414 175.350 174.900 0.059 0.000 0.981 66 G CA 0.179 45.303 45.100 0.040 0.000 0.670 66 G HN 1.435 nan 8.290 nan 0.000 0.528 67 A N -0.128 122.740 122.820 0.080 0.000 2.366 67 A HA 0.681 5.002 4.320 0.001 0.000 0.249 67 A C 0.943 178.587 177.584 0.099 0.000 1.084 67 A CA 0.925 53.030 52.037 0.113 0.000 0.794 67 A CB 0.283 19.375 19.000 0.154 0.000 1.034 67 A HN 0.841 nan 8.150 nan 0.000 0.491 68 T N 3.633 118.247 114.554 0.101 0.000 2.888 68 T HA 0.328 4.678 4.350 0.001 0.000 0.301 68 T C -2.328 172.434 174.700 0.103 0.000 1.001 68 T CA -0.081 62.071 62.100 0.086 0.000 1.147 68 T CB 0.143 69.058 68.868 0.079 0.000 0.931 68 T HN 0.429 nan 8.240 nan 0.000 0.541 69 P HA 0.063 nan 4.420 nan 0.000 0.268 69 P C 0.587 177.967 177.300 0.133 0.000 1.205 69 P CA -0.388 62.781 63.100 0.115 0.000 0.771 69 P CB 0.350 32.102 31.700 0.087 0.000 0.858 70 F N 4.298 124.272 119.950 0.039 0.000 2.063 70 F HA -0.332 4.196 4.527 0.001 0.000 0.298 70 F C 2.100 177.917 175.800 0.028 0.000 1.109 70 F CA 2.496 60.515 58.000 0.033 0.000 1.212 70 F CB -0.912 38.102 39.000 0.022 0.000 0.973 70 F HN 0.360 nan 8.300 nan 0.000 0.480 71 A N -0.507 122.304 122.820 -0.015 0.000 1.972 71 A HA -0.111 4.209 4.320 0.001 0.000 0.219 71 A C 2.299 179.798 177.584 -0.141 0.000 1.169 71 A CA 1.925 53.890 52.037 -0.120 0.000 0.635 71 A CB -1.299 17.724 19.000 0.039 0.000 0.810 71 A HN 0.322 nan 8.150 nan 0.000 0.446 72 V N -0.486 119.387 119.914 -0.069 0.000 2.346 72 V HA -0.147 3.973 4.120 0.001 0.000 0.244 72 V C 3.042 179.100 176.094 -0.061 0.000 1.037 72 V CA 1.726 64.002 62.300 -0.041 0.000 1.029 72 V CB -1.158 30.671 31.823 0.009 0.000 0.663 72 V HN 0.586 nan 8.190 nan 0.000 0.454 73 A N 0.223 123.007 122.820 -0.061 0.000 1.933 73 A HA -0.268 4.052 4.320 0.001 0.000 0.218 73 A C 2.381 179.865 177.584 -0.167 0.000 1.175 73 A CA 2.142 54.166 52.037 -0.022 0.000 0.628 73 A CB -0.603 18.420 19.000 0.038 0.000 0.814 73 A HN 0.496 nan 8.150 nan 0.000 0.444 74 R N -0.282 120.007 120.500 -0.352 0.000 2.091 74 R HA -0.107 4.234 4.340 0.001 0.000 0.238 74 R C 1.947 178.101 176.300 -0.244 0.000 1.136 74 R CA 1.726 57.578 56.100 -0.413 0.000 0.959 74 R CB -0.435 29.450 30.300 -0.692 0.000 0.856 74 R HN 0.521 nan 8.270 nan 0.000 0.437 75 L N 0.468 121.583 121.223 -0.180 0.000 2.046 75 L HA -0.166 4.174 4.340 0.001 0.000 0.208 75 L C 2.368 179.173 176.870 -0.108 0.000 1.077 75 L CA 1.638 56.412 54.840 -0.110 0.000 0.747 75 L CB -0.445 41.572 42.059 -0.071 0.000 0.896 75 L HN 0.328 nan 8.230 nan 0.000 0.432 76 E N 0.328 120.460 120.200 -0.113 0.000 2.077 76 E HA -0.222 4.129 4.350 0.001 0.000 0.193 76 E C 2.250 178.676 176.600 -0.288 0.000 0.989 76 E CA 1.307 57.632 56.400 -0.126 0.000 0.800 76 E CB -0.153 29.543 29.700 -0.007 0.000 0.746 76 E HN 0.490 nan 8.360 nan 0.000 0.452 77 I N 1.134 121.465 120.570 -0.399 0.000 2.202 77 I HA -0.259 3.911 4.170 0.001 0.000 0.242 77 I C 2.387 178.354 176.117 -0.250 0.000 1.091 77 I CA 0.953 61.969 61.300 -0.473 0.000 1.368 77 I CB -0.218 37.515 38.000 -0.444 0.000 1.058 77 I HN 0.089 nan 8.210 nan 0.000 0.410 78 L N 0.152 121.279 121.223 -0.159 0.000 2.083 78 L HA -0.240 4.100 4.340 0.001 0.000 0.209 78 L C 2.657 179.523 176.870 -0.005 0.000 1.083 78 L CA 1.186 56.012 54.840 -0.024 0.000 0.752 78 L CB -0.625 41.443 42.059 0.015 0.000 0.899 78 L HN 0.312 nan 8.230 nan 0.000 0.433 79 Q N 0.796 120.562 119.800 -0.057 0.000 2.124 79 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 79 Q C 2.082 178.055 176.000 -0.044 0.000 0.977 79 Q CA 1.685 57.463 55.803 -0.043 0.000 0.850 79 Q CB -0.292 28.417 28.738 -0.048 0.000 0.901 79 Q HN 0.486 nan 8.270 nan 0.000 0.429 80 L N -0.531 120.642 121.223 -0.084 0.000 2.291 80 L HA -0.036 4.304 4.340 0.001 0.000 0.214 80 L C 1.937 178.786 176.870 -0.035 0.000 1.120 80 L CA 0.494 55.289 54.840 -0.074 0.000 0.799 80 L CB -0.169 41.807 42.059 -0.139 0.000 0.925 80 L HN 0.246 nan 8.230 nan 0.000 0.446 81 L N -0.679 120.544 121.223 -0.001 0.000 2.375 81 L HA -0.008 4.333 4.340 0.001 0.000 0.215 81 L C 1.257 178.205 176.870 0.130 0.000 1.108 81 L CA 0.063 54.961 54.840 0.097 0.000 0.830 81 L CB -0.207 41.962 42.059 0.183 0.000 0.959 81 L HN 0.101 nan 8.230 nan 0.000 0.457 82 K N 1.353 121.790 120.400 0.063 0.000 2.473 82 K HA 0.007 4.327 4.320 0.001 0.000 0.277 82 K C 1.052 177.627 176.600 -0.041 0.000 1.052 82 K CA 0.916 57.186 56.287 -0.028 0.000 1.114 82 K CB 0.094 32.570 32.500 -0.040 0.000 0.869 82 K HN 0.279 nan 8.250 nan 0.000 0.481 83 G N 3.168 111.919 108.800 -0.082 0.000 2.155 83 G HA2 -0.296 3.665 3.960 0.001 0.000 0.257 83 G HA3 -0.296 3.665 3.960 0.001 0.000 0.257 83 G C -0.329 174.557 174.900 -0.023 0.000 0.983 83 G CA 0.695 45.761 45.100 -0.057 0.000 0.676 83 G HN 0.607 nan 8.290 nan 0.000 0.528 84 K N -1.106 119.298 120.400 0.007 0.000 2.352 84 K HA 0.704 5.025 4.320 0.001 0.000 0.240 84 K C -0.514 176.108 176.600 0.036 0.000 1.017 84 K CA -1.288 55.007 56.287 0.014 0.000 0.851 84 K CB 1.887 34.395 32.500 0.013 0.000 1.261 84 K HN 0.122 nan 8.250 nan 0.000 0.451 85 L N 2.071 123.297 121.223 0.005 0.000 2.315 85 L HA 0.176 4.516 4.340 0.001 0.000 0.283 85 L C -1.067 175.804 176.870 0.001 0.000 1.089 85 L CA -0.075 54.766 54.840 0.001 0.000 0.833 85 L CB 0.790 42.816 42.059 -0.055 0.000 1.170 85 L HN 0.248 nan 8.230 nan 0.000 0.442 86 V N 6.655 126.614 119.914 0.074 0.000 2.385 86 V HA 0.312 4.433 4.120 0.001 0.000 0.269 86 V C 0.161 176.302 176.094 0.079 0.000 1.043 86 V CA -0.563 61.792 62.300 0.091 0.000 0.906 86 V CB 1.244 33.189 31.823 0.203 0.000 0.995 86 V HN 0.537 nan 8.190 nan 0.000 0.467 87 V N 4.779 124.713 119.914 0.033 0.000 2.481 87 V HA 0.966 5.086 4.120 0.001 0.000 0.286 87 V C 0.702 176.862 176.094 0.110 0.000 1.042 87 V CA 0.466 62.825 62.300 0.097 0.000 0.928 87 V CB 1.231 33.045 31.823 -0.014 0.000 0.986 87 V HN 1.093 nan 8.190 nan 0.000 0.462 88 G N 2.453 111.335 108.800 0.137 0.000 2.430 88 G HA2 0.344 4.305 3.960 0.001 0.000 0.300 88 G HA3 0.344 4.305 3.960 0.001 0.000 0.300 88 G C -1.843 173.131 174.900 0.123 0.000 1.330 88 G CA -0.600 44.573 45.100 0.122 0.000 0.813 88 G HN 0.698 nan 8.290 nan 0.000 0.487 89 H N 0.862 119.957 119.070 0.041 0.000 2.646 89 H HA 0.432 4.988 4.556 0.000 0.000 0.328 89 H C -0.382 174.973 175.328 0.046 0.000 0.998 89 H CA 0.216 56.282 56.048 0.031 0.000 1.225 89 H CB 1.579 31.369 29.762 0.047 0.000 1.457 89 H HN 0.606 nan 8.280 nan 0.000 0.505 90 D N 4.812 125.065 120.400 -0.244 0.000 2.705 90 D HA -0.196 4.445 4.640 0.001 0.000 0.240 90 D C 1.095 177.398 176.300 0.006 0.000 1.137 90 D CA 0.540 54.474 54.000 -0.110 0.000 0.677 90 D CB -0.938 39.895 40.800 0.055 0.000 1.049 90 D HN 0.715 nan 8.370 nan 0.000 0.427 91 L N 0.093 121.319 121.223 0.005 0.000 2.261 91 L HA -0.187 4.153 4.340 0.001 0.000 0.216 91 L C 2.673 179.633 176.870 0.150 0.000 1.114 91 L CA 1.565 56.479 54.840 0.122 0.000 0.777 91 L CB -0.310 41.856 42.059 0.179 0.000 0.910 91 L HN 0.219 nan 8.230 nan 0.000 0.440 92 K N -0.268 120.100 120.400 -0.054 0.000 2.059 92 K HA -0.257 4.064 4.320 0.001 0.000 0.212 92 K C 2.104 178.655 176.600 -0.081 0.000 1.050 92 K CA 1.721 57.922 56.287 -0.143 0.000 0.927 92 K CB -0.121 32.171 32.500 -0.346 0.000 0.714 92 K HN 0.412 nan 8.250 nan 0.000 0.447 93 H N 0.676 119.789 119.070 0.071 0.000 2.457 93 H HA -0.063 4.494 4.556 0.001 0.000 0.294 93 H C 1.702 177.065 175.328 0.058 0.000 1.064 93 H CA 1.225 57.308 56.048 0.059 0.000 1.330 93 H CB -0.054 29.735 29.762 0.046 0.000 1.395 93 H HN 0.420 nan 8.280 nan 0.000 0.541 94 D N 0.291 120.784 120.400 0.156 0.000 2.123 94 D HA -0.105 4.535 4.640 0.001 0.000 0.200 94 D C 1.879 178.139 176.300 -0.065 0.000 0.976 94 D CA 0.706 54.719 54.000 0.022 0.000 0.831 94 D CB -0.298 40.468 40.800 -0.057 0.000 0.974 94 D HN 0.266 nan 8.370 nan 0.000 0.469 95 F N 1.598 121.514 119.950 -0.055 0.000 2.293 95 F HA -0.075 4.452 4.527 0.000 0.000 0.300 95 F C 2.681 178.468 175.800 -0.022 0.000 1.086 95 F CA 0.809 58.756 58.000 -0.088 0.000 1.375 95 F CB -0.203 38.702 39.000 -0.159 0.000 1.045 95 F HN -0.104 nan 8.300 nan 0.000 0.516 96 Q N -0.273 119.626 119.800 0.165 0.000 2.079 96 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 96 Q C 2.531 178.595 176.000 0.106 0.000 0.974 96 Q CA 1.357 57.234 55.803 0.123 0.000 0.840 96 Q CB -0.392 28.421 28.738 0.124 0.000 0.898 96 Q HN 0.427 nan 8.270 nan 0.000 0.430 97 A N 0.603 123.480 122.820 0.095 0.000 1.930 97 A HA -0.110 4.211 4.320 0.001 0.000 0.217 97 A C 1.906 179.600 177.584 0.184 0.000 1.175 97 A CA 0.950 53.041 52.037 0.091 0.000 0.627 97 A CB -0.439 18.603 19.000 0.070 0.000 0.815 97 A HN 0.295 nan 8.150 nan 0.000 0.443 98 L N -1.239 120.052 121.223 0.114 0.000 2.552 98 L HA 0.008 4.348 4.340 0.001 0.000 0.227 98 L C 0.246 177.238 176.870 0.204 0.000 1.146 98 L CA 0.332 55.234 54.840 0.104 0.000 0.858 98 L CB -0.210 41.753 42.059 -0.160 0.000 0.969 98 L HN 0.340 nan 8.230 nan 0.000 0.451 99 K N 1.111 121.635 120.400 0.208 0.000 3.148 99 K HA -0.226 4.095 4.320 0.001 0.000 0.267 99 K C -0.029 176.663 176.600 0.152 0.000 0.996 99 K CA 0.517 56.917 56.287 0.189 0.000 0.737 99 K CB -1.206 31.454 32.500 0.266 0.000 1.308 99 K HN 0.238 nan 8.250 nan 0.000 0.470 100 E N 1.292 121.583 120.200 0.152 0.000 2.234 100 E HA 0.174 4.524 4.350 0.001 0.000 0.266 100 E C -1.106 175.616 176.600 0.204 0.000 0.877 100 E CA -0.894 55.613 56.400 0.179 0.000 0.758 100 E CB 1.204 31.007 29.700 0.172 0.000 1.170 100 E HN 0.162 nan 8.360 nan 0.000 0.415 101 D N 4.404 124.901 120.400 0.161 0.000 2.417 101 D HA 0.024 4.665 4.640 0.001 0.000 0.250 101 D C 0.700 177.043 176.300 0.072 0.000 1.166 101 D CA 0.272 54.330 54.000 0.096 0.000 0.881 101 D CB 0.857 41.708 40.800 0.086 0.000 1.164 101 D HN 0.683 nan 8.370 nan 0.000 0.467 102 M N 2.179 121.695 119.600 -0.140 0.000 2.419 102 M HA -0.144 4.336 4.480 0.001 0.000 0.264 102 M C 2.240 178.501 176.300 -0.066 0.000 1.082 102 M CA 0.233 55.293 55.300 -0.400 0.000 1.119 102 M CB -0.098 32.109 32.600 -0.655 0.000 1.398 102 M HN 0.476 nan 8.290 nan 0.000 0.453 103 S N 1.138 116.824 115.700 -0.024 0.000 2.422 103 S HA -0.252 4.218 4.470 0.001 0.000 0.248 103 S C 1.961 176.565 174.600 0.006 0.000 1.069 103 S CA 1.906 60.099 58.200 -0.011 0.000 1.214 103 S CB -1.865 61.331 63.200 -0.006 0.000 1.122 103 S HN 0.581 nan 8.310 nan 0.000 0.432 104 G N 0.068 108.877 108.800 0.014 0.000 2.625 104 G HA2 0.149 4.110 3.960 0.001 0.000 0.214 104 G HA3 0.149 4.110 3.960 0.001 0.000 0.214 104 G C 0.104 174.904 174.900 -0.166 0.000 1.132 104 G CA 0.150 45.192 45.100 -0.096 0.000 0.782 104 G HN 0.581 nan 8.290 nan 0.000 0.538 105 Y N 0.226 120.470 120.300 -0.094 0.000 2.320 105 Y HA 0.434 4.984 4.550 0.001 0.000 0.324 105 Y C 0.611 176.462 175.900 -0.081 0.000 1.190 105 Y CA -0.481 57.573 58.100 -0.077 0.000 1.215 105 Y CB 1.422 39.812 38.460 -0.116 0.000 1.221 105 Y HN -0.214 nan 8.280 nan 0.000 0.486 106 T N 5.459 120.075 114.554 0.103 0.000 2.749 106 T HA 0.585 4.935 4.350 0.001 0.000 0.287 106 T C -0.311 174.440 174.700 0.085 0.000 0.970 106 T CA -0.523 61.612 62.100 0.059 0.000 0.980 106 T CB -0.319 68.570 68.868 0.036 0.000 0.924 106 T HN 0.538 nan 8.240 nan 0.000 0.456 107 I N 0.290 120.893 120.570 0.056 0.000 3.002 107 I HA 0.805 4.975 4.170 0.001 0.000 0.310 107 I C -1.620 174.560 176.117 0.105 0.000 1.087 107 I CA -1.660 59.680 61.300 0.068 0.000 1.017 107 I CB 2.316 40.318 38.000 0.004 0.000 1.226 107 I HN 0.524 nan 8.210 nan 0.000 0.443 108 Y N 2.400 122.697 120.300 -0.005 0.000 2.327 108 Y HA 0.491 5.042 4.550 0.002 0.000 0.325 108 Y C -1.626 174.289 175.900 0.026 0.000 0.999 108 Y CA -0.663 57.449 58.100 0.020 0.000 1.195 108 Y CB 1.173 39.640 38.460 0.013 0.000 1.132 108 Y HN 0.658 nan 8.280 nan 0.000 0.455 109 D N 4.199 124.231 120.400 -0.614 0.000 2.381 109 D HA 0.128 4.768 4.640 0.001 0.000 0.235 109 D C 0.891 176.830 176.300 -0.603 0.000 1.068 109 D CA 0.055 53.778 54.000 -0.462 0.000 0.832 109 D CB 1.997 42.630 40.800 -0.278 0.000 1.101 109 D HN 0.808 nan 8.370 nan 0.000 0.515 110 T N -0.188 114.144 114.554 -0.370 0.000 2.929 110 T HA -0.178 4.173 4.350 0.001 0.000 0.271 110 T C 1.766 176.421 174.700 -0.075 0.000 1.085 110 T CA 1.360 63.390 62.100 -0.117 0.000 1.125 110 T CB -0.111 68.887 68.868 0.218 0.000 0.874 110 T HN 0.291 nan 8.240 nan 0.000 0.494 111 S N 1.814 117.326 115.700 -0.314 0.000 2.481 111 S HA -0.045 4.426 4.470 0.001 0.000 0.231 111 S C 1.828 176.320 174.600 -0.180 0.000 0.996 111 S CA 0.892 58.870 58.200 -0.369 0.000 0.942 111 S CB -0.859 61.897 63.200 -0.740 0.000 0.768 111 S HN 0.774 nan 8.310 nan 0.000 0.520 112 T N -2.059 112.378 114.554 -0.195 0.000 3.145 112 T HA 0.246 4.596 4.350 0.001 0.000 0.281 112 T C -0.231 174.396 174.700 -0.122 0.000 1.003 112 T CA -0.401 61.604 62.100 -0.159 0.000 0.901 112 T CB 0.047 68.813 68.868 -0.171 0.000 1.112 112 T HN 0.175 nan 8.240 nan 0.000 0.535 113 D N 1.917 122.265 120.400 -0.087 0.000 2.402 113 D HA 0.217 4.858 4.640 0.001 0.000 0.235 113 D C 1.308 177.661 176.300 0.088 0.000 1.226 113 D CA -0.449 53.551 54.000 0.001 0.000 0.918 113 D CB 1.184 42.020 40.800 0.059 0.000 1.043 113 D HN 0.157 nan 8.370 nan 0.000 0.506 114 R N 3.336 123.869 120.500 0.055 0.000 2.170 114 R HA -0.168 4.172 4.340 0.001 0.000 0.242 114 R C 1.841 178.286 176.300 0.242 0.000 1.145 114 R CA 1.093 57.255 56.100 0.104 0.000 0.984 114 R CB -0.357 29.948 30.300 0.007 0.000 0.869 114 R HN 0.460 nan 8.270 nan 0.000 0.455 115 L N 0.109 121.438 121.223 0.177 0.000 2.017 115 L HA -0.068 4.273 4.340 0.001 0.000 0.208 115 L C 1.793 178.769 176.870 0.176 0.000 1.073 115 L CA 1.725 56.664 54.840 0.165 0.000 0.745 115 L CB -0.402 41.733 42.059 0.126 0.000 0.894 115 L HN 0.283 nan 8.230 nan 0.000 0.432 116 L N -2.150 119.187 121.223 0.191 0.000 2.093 116 L HA -0.222 4.118 4.340 0.001 0.000 0.208 116 L C 2.413 179.397 176.870 0.190 0.000 1.085 116 L CA 1.572 56.517 54.840 0.174 0.000 0.755 116 L CB -0.870 41.302 42.059 0.189 0.000 0.904 116 L HN 0.506 nan 8.230 nan 0.000 0.435 117 W N 1.398 122.725 121.300 0.046 0.000 2.333 117 W HA -0.242 4.418 4.660 0.000 0.000 0.316 117 W C 2.907 179.445 176.519 0.031 0.000 1.215 117 W CA 1.797 59.163 57.345 0.036 0.000 1.278 117 W CB -0.177 29.297 29.460 0.025 0.000 1.154 117 W HN -0.059 nan 8.180 nan 0.000 0.486 118 R N 0.204 120.834 120.500 0.218 0.000 2.073 118 R HA -0.178 4.162 4.340 0.001 0.000 0.234 118 R C 2.118 178.360 176.300 -0.096 0.000 1.134 118 R CA 1.849 57.943 56.100 -0.010 0.000 0.952 118 R CB -0.452 29.960 30.300 0.186 0.000 0.850 118 R HN 0.090 nan 8.270 nan 0.000 0.433 119 E N 0.020 120.216 120.200 -0.007 0.000 2.204 119 E HA -0.127 4.223 4.350 0.001 0.000 0.194 119 E C 1.542 178.113 176.600 -0.048 0.000 0.989 119 E CA 1.164 57.556 56.400 -0.013 0.000 0.824 119 E CB -0.036 29.683 29.700 0.031 0.000 0.756 119 E HN 0.436 nan 8.360 nan 0.000 0.477 120 A N 0.758 123.530 122.820 -0.080 0.000 2.208 120 A HA -0.028 4.293 4.320 0.001 0.000 0.209 120 A C 0.454 177.931 177.584 -0.178 0.000 1.161 120 A CA 0.117 52.096 52.037 -0.096 0.000 0.782 120 A CB -0.272 18.689 19.000 -0.065 0.000 0.816 120 A HN 0.182 nan 8.150 nan 0.000 0.477 121 K N -0.491 119.746 120.400 -0.272 0.000 3.419 121 K HA -0.164 4.156 4.320 0.001 0.000 0.272 121 K C -0.443 175.946 176.600 -0.352 0.000 0.973 121 K CA 0.429 56.526 56.287 -0.316 0.000 0.749 121 K CB -1.976 30.418 32.500 -0.178 0.000 1.403 121 K HN 0.552 nan 8.250 nan 0.000 0.456 129 S N 4.289 120.095 115.700 0.176 0.000 2.586 129 S HA 0.601 5.072 4.470 0.001 0.000 0.274 129 S C 0.755 175.310 174.600 -0.076 0.000 1.281 129 S CA -0.439 57.810 58.200 0.082 0.000 1.035 129 S CB 1.935 65.154 63.200 0.032 0.000 0.962 129 S HN 0.872 nan 8.310 nan 0.000 0.512 130 L N 2.440 123.386 121.223 -0.462 0.000 2.083 130 L HA 0.079 4.420 4.340 0.001 0.000 0.209 130 L C 2.658 179.411 176.870 -0.194 0.000 1.083 130 L CA 1.730 56.266 54.840 -0.507 0.000 0.752 130 L CB -0.845 40.800 42.059 -0.691 0.000 0.899 130 L HN 0.955 nan 8.230 nan 0.000 0.433 131 R N -1.198 119.208 120.500 -0.156 0.000 2.081 131 R HA -0.125 4.215 4.340 0.001 0.000 0.235 131 R C 2.044 178.309 176.300 -0.058 0.000 1.131 131 R CA 1.823 57.862 56.100 -0.101 0.000 0.960 131 R CB -0.239 30.005 30.300 -0.093 0.000 0.856 131 R HN 0.345 nan 8.270 nan 0.000 0.436 132 V N 1.246 121.137 119.914 -0.038 0.000 2.307 132 V HA -0.231 3.889 4.120 0.001 0.000 0.245 132 V C 2.359 178.448 176.094 -0.009 0.000 1.045 132 V CA 1.597 63.885 62.300 -0.019 0.000 1.024 132 V CB -0.375 31.450 31.823 0.002 0.000 0.651 132 V HN 0.337 nan 8.190 nan 0.000 0.449 133 L N -0.242 120.989 121.223 0.013 0.000 2.046 133 L HA -0.165 4.175 4.340 0.001 0.000 0.208 133 L C 2.644 179.534 176.870 0.034 0.000 1.077 133 L CA 1.712 56.578 54.840 0.042 0.000 0.747 133 L CB -0.654 41.459 42.059 0.089 0.000 0.896 133 L HN 0.309 nan 8.230 nan 0.000 0.432 134 S N -0.557 115.149 115.700 0.011 0.000 2.368 134 S HA -0.214 4.256 4.470 0.001 0.000 0.225 134 S C 1.848 176.458 174.600 0.017 0.000 1.030 134 S CA 1.452 59.663 58.200 0.018 0.000 0.999 134 S CB -0.157 63.037 63.200 -0.010 0.000 0.844 134 S HN 0.363 nan 8.310 nan 0.000 0.459 135 E N 1.569 121.757 120.200 -0.019 0.000 2.051 135 E HA -0.073 4.277 4.350 0.001 0.000 0.192 135 E C 2.143 178.678 176.600 -0.108 0.000 0.991 135 E CA 1.355 57.722 56.400 -0.054 0.000 0.799 135 E CB -0.076 29.585 29.700 -0.065 0.000 0.748 135 E HN 0.384 nan 8.360 nan 0.000 0.449 136 R N -0.583 119.872 120.500 -0.075 0.000 2.093 136 R HA 0.088 4.428 4.340 0.001 0.000 0.224 136 R C 2.340 178.654 176.300 0.023 0.000 1.101 136 R CA 1.168 57.213 56.100 -0.092 0.000 0.979 136 R CB -0.055 30.210 30.300 -0.058 0.000 0.877 136 R HN 0.246 nan 8.270 nan 0.000 0.441 137 L N -0.281 120.996 121.223 0.091 0.000 2.425 137 L HA 0.106 4.447 4.340 0.001 0.000 0.215 137 L C 1.798 178.791 176.870 0.206 0.000 1.065 137 L CA 0.429 55.358 54.840 0.149 0.000 0.842 137 L CB 0.119 42.236 42.059 0.097 0.000 1.033 137 L HN 0.101 nan 8.230 nan 0.000 0.474 138 L N -1.830 119.508 121.223 0.191 0.000 2.590 138 L HA 0.168 4.509 4.340 0.001 0.000 0.227 138 L C 0.172 177.187 176.870 0.242 0.000 1.099 138 L CA -0.146 54.788 54.840 0.156 0.000 0.872 138 L CB -0.080 42.034 42.059 0.092 0.000 1.088 138 L HN 0.227 nan 8.230 nan 0.000 0.479 139 H N 0.229 119.300 119.070 0.002 0.000 2.770 139 H HA -0.187 4.369 4.556 0.001 0.000 0.309 139 H C 0.215 175.542 175.328 -0.001 0.000 1.206 139 H CA 0.579 56.626 56.048 -0.001 0.000 1.147 139 H CB -1.398 28.364 29.762 -0.001 0.000 1.422 139 H HN 0.280 nan 8.280 nan 0.000 0.420 140 K N 0.507 120.958 120.400 0.086 0.000 2.463 140 K HA 0.532 4.853 4.320 0.001 0.000 0.255 140 K C -0.488 176.118 176.600 0.010 0.000 0.942 140 K CA -0.602 55.712 56.287 0.046 0.000 0.814 140 K CB 1.603 34.129 32.500 0.043 0.000 1.122 140 K HN 0.104 nan 8.250 nan 0.000 0.425 141 S N 5.657 121.358 115.700 0.001 0.000 2.465 141 S HA 0.434 4.904 4.470 0.001 0.000 0.279 141 S C -0.034 174.550 174.600 -0.026 0.000 1.201 141 S CA -0.829 57.360 58.200 -0.017 0.000 1.053 141 S CB -0.051 63.141 63.200 -0.013 0.000 0.953 141 S HN 0.567 nan 8.310 nan 0.000 0.488 142 I N 1.666 122.205 120.570 -0.051 0.000 3.067 142 I HA 0.553 4.723 4.170 0.001 0.000 0.312 142 I C -0.470 175.571 176.117 -0.127 0.000 1.073 142 I CA -1.168 60.086 61.300 -0.077 0.000 1.016 142 I CB 1.433 39.378 38.000 -0.092 0.000 1.227 142 I HN 0.667 nan 8.210 nan 0.000 0.456 143 Q N 1.639 121.337 119.800 -0.169 0.000 2.463 143 Q HA -0.163 4.177 4.340 0.001 0.000 0.299 143 Q C -0.356 175.600 176.000 -0.073 0.000 1.353 143 Q CA 0.594 56.230 55.803 -0.278 0.000 0.828 143 Q CB -1.595 26.691 28.738 -0.754 0.000 1.157 143 Q HN 0.776 nan 8.270 nan 0.000 0.436 144 N N -1.043 117.653 118.700 -0.007 0.000 2.181 144 N HA 0.024 4.764 4.740 0.001 0.000 0.207 144 N C 0.202 175.742 175.510 0.049 0.000 1.182 144 N CA 0.149 53.215 53.050 0.025 0.000 0.893 144 N CB 0.918 39.409 38.487 0.007 0.000 1.032 144 N HN 0.167 nan 8.380 nan 0.000 0.513 145 S N 0.815 116.553 115.700 0.063 0.000 2.562 145 S HA 0.221 4.691 4.470 0.001 0.000 0.281 145 S C 1.475 176.120 174.600 0.075 0.000 1.333 145 S CA -0.452 57.787 58.200 0.065 0.000 1.052 145 S CB 0.583 63.825 63.200 0.068 0.000 0.884 145 S HN 0.137 nan 8.310 nan 0.000 0.506 146 L N 4.640 125.897 121.223 0.056 0.000 2.465 146 L HA 0.010 4.351 4.340 0.001 0.000 0.224 146 L C 1.631 178.533 176.870 0.055 0.000 1.145 146 L CA 0.611 55.480 54.840 0.049 0.000 0.834 146 L CB -0.346 41.734 42.059 0.035 0.000 0.944 146 L HN 0.688 nan 8.230 nan 0.000 0.451 147 L N -0.510 120.753 121.223 0.066 0.000 2.554 147 L HA 0.210 4.550 4.340 0.001 0.000 0.226 147 L C 1.051 177.979 176.870 0.095 0.000 1.137 147 L CA 0.283 55.170 54.840 0.079 0.000 0.863 147 L CB -0.566 41.545 42.059 0.087 0.000 0.985 147 L HN 0.390 nan 8.230 nan 0.000 0.451 148 G N -0.956 107.904 108.800 0.100 0.000 2.525 148 G HA2 -0.148 3.812 3.960 0.001 0.000 0.685 148 G HA3 -0.148 3.812 3.960 0.001 0.000 0.685 148 G C -0.706 174.313 174.900 0.197 0.000 1.290 148 G CA -0.876 44.288 45.100 0.106 0.000 0.915 148 G HN 0.248 nan 8.290 nan 0.000 0.548 149 H N -0.507 118.586 119.070 0.038 0.000 2.771 149 H HA 0.462 5.018 4.556 0.001 0.000 0.364 149 H C 0.533 175.871 175.328 0.017 0.000 1.133 149 H CA 0.595 56.656 56.048 0.023 0.000 1.423 149 H CB 1.279 31.050 29.762 0.015 0.000 1.425 149 H HN 0.512 nan 8.280 nan 0.000 0.606 150 S N 1.116 116.888 115.700 0.120 0.000 2.474 150 S HA 0.067 4.537 4.470 0.001 0.000 0.321 150 S C 1.042 175.656 174.600 0.024 0.000 1.080 150 S CA -0.664 57.565 58.200 0.049 0.000 1.106 150 S CB 0.726 63.943 63.200 0.028 0.000 0.984 150 S HN 0.721 nan 8.310 nan 0.000 0.464 151 S N 4.174 119.871 115.700 -0.005 0.000 2.447 151 S HA -0.063 4.407 4.470 0.001 0.000 0.233 151 S C 1.612 176.204 174.600 -0.014 0.000 1.006 151 S CA 0.816 59.009 58.200 -0.010 0.000 0.957 151 S CB -0.408 62.767 63.200 -0.041 0.000 0.773 151 S HN 0.556 nan 8.310 nan 0.000 0.507 152 V N 2.197 122.097 119.914 -0.023 0.000 2.379 152 V HA -0.124 3.996 4.120 0.001 0.000 0.245 152 V C 2.799 178.894 176.094 0.002 0.000 1.044 152 V CA 2.046 64.339 62.300 -0.011 0.000 1.036 152 V CB -0.662 31.152 31.823 -0.016 0.000 0.664 152 V HN 0.632 nan 8.190 nan 0.000 0.453 153 E N 0.098 120.299 120.200 0.001 0.000 2.072 153 E HA -0.261 4.090 4.350 0.001 0.000 0.191 153 E C 1.775 178.374 176.600 -0.002 0.000 0.985 153 E CA 1.606 58.007 56.400 0.001 0.000 0.801 153 E CB -0.075 29.622 29.700 -0.005 0.000 0.750 153 E HN 0.583 nan 8.360 nan 0.000 0.452 154 D N 0.430 120.825 120.400 -0.008 0.000 2.117 154 D HA -0.127 4.513 4.640 0.001 0.000 0.197 154 D C 1.824 178.135 176.300 0.018 0.000 0.987 154 D CA 1.414 55.408 54.000 -0.011 0.000 0.829 154 D CB -0.360 40.436 40.800 -0.008 0.000 0.961 154 D HN 0.324 nan 8.370 nan 0.000 0.460 155 A N 0.871 123.705 122.820 0.023 0.000 1.898 155 A HA -0.160 4.160 4.320 0.001 0.000 0.216 155 A C 2.178 179.790 177.584 0.045 0.000 1.181 155 A CA 1.183 53.242 52.037 0.036 0.000 0.620 155 A CB -0.402 18.612 19.000 0.023 0.000 0.819 155 A HN 0.095 nan 8.150 nan 0.000 0.442 156 R N -0.514 120.008 120.500 0.037 0.000 2.096 156 R HA -0.077 4.263 4.340 0.001 0.000 0.235 156 R C 2.455 178.789 176.300 0.058 0.000 1.127 156 R CA 1.147 57.274 56.100 0.046 0.000 0.968 156 R CB -0.448 29.874 30.300 0.037 0.000 0.861 156 R HN 0.519 nan 8.270 nan 0.000 0.440 157 A N 0.774 123.622 122.820 0.047 0.000 1.902 157 A HA -0.194 4.126 4.320 0.001 0.000 0.217 157 A C 2.274 179.915 177.584 0.095 0.000 1.181 157 A CA 2.127 54.196 52.037 0.053 0.000 0.623 157 A CB -0.950 18.061 19.000 0.019 0.000 0.818 157 A HN 0.519 nan 8.150 nan 0.000 0.443 158 T N -3.300 111.320 114.554 0.110 0.000 2.867 158 T HA -0.130 4.220 4.350 0.001 0.000 0.268 158 T C 1.767 176.597 174.700 0.217 0.000 1.057 158 T CA 1.764 63.973 62.100 0.183 0.000 1.136 158 T CB -0.306 68.672 68.868 0.184 0.000 0.874 158 T HN 0.219 nan 8.240 nan 0.000 0.466 159 M N 1.742 121.431 119.600 0.148 0.000 2.175 159 M HA 0.103 4.583 4.480 0.001 0.000 0.264 159 M C 2.036 178.442 176.300 0.177 0.000 1.063 159 M CA 1.401 56.789 55.300 0.147 0.000 1.119 159 M CB -0.604 32.044 32.600 0.080 0.000 1.377 159 M HN 0.317 nan 8.290 nan 0.000 0.415 160 E N -0.436 119.842 120.200 0.130 0.000 2.072 160 E HA -0.164 4.187 4.350 0.001 0.000 0.191 160 E C 2.021 178.686 176.600 0.109 0.000 0.985 160 E CA 1.384 57.846 56.400 0.102 0.000 0.801 160 E CB -0.289 29.458 29.700 0.078 0.000 0.750 160 E HN 0.485 nan 8.360 nan 0.000 0.452 161 L N 0.114 121.429 121.223 0.154 0.000 2.083 161 L HA -0.197 4.144 4.340 0.001 0.000 0.209 161 L C 2.494 179.480 176.870 0.194 0.000 1.083 161 L CA 1.036 55.983 54.840 0.179 0.000 0.752 161 L CB -0.382 41.815 42.059 0.230 0.000 0.899 161 L HN 0.239 nan 8.230 nan 0.000 0.433 162 Y N 0.864 121.205 120.300 0.067 0.000 2.200 162 Y HA -0.268 4.282 4.550 -0.000 0.000 0.290 162 Y C 2.598 178.392 175.900 -0.177 0.000 1.137 162 Y CA 1.569 59.543 58.100 -0.210 0.000 1.163 162 Y CB -0.231 38.023 38.460 -0.343 0.000 0.988 162 Y HN 0.177 nan 8.280 nan 0.000 0.518 163 Q N -0.404 119.292 119.800 -0.173 0.000 2.119 163 Q HA -0.150 4.190 4.340 0.001 0.000 0.201 163 Q C 2.122 178.010 176.000 -0.186 0.000 0.972 163 Q CA 1.431 57.093 55.803 -0.236 0.000 0.847 163 Q CB -0.027 28.686 28.738 -0.042 0.000 0.903 163 Q HN 0.454 nan 8.270 nan 0.000 0.433 164 I N 0.247 120.765 120.570 -0.086 0.000 2.252 164 I HA -0.226 3.944 4.170 0.001 0.000 0.245 164 I C 2.451 178.530 176.117 -0.064 0.000 1.102 164 I CA 1.156 62.428 61.300 -0.046 0.000 1.385 164 I CB -1.214 36.794 38.000 0.013 0.000 1.064 164 I HN 0.167 nan 8.210 nan 0.000 0.414 165 S N 0.223 115.881 115.700 -0.070 0.000 2.356 165 S HA -0.210 4.260 4.470 0.001 0.000 0.223 165 S C 1.938 176.459 174.600 -0.132 0.000 1.032 165 S CA 1.298 59.471 58.200 -0.046 0.000 1.005 165 S CB -0.034 63.190 63.200 0.040 0.000 0.867 165 S HN 0.399 nan 8.310 nan 0.000 0.449 166 Q N 0.635 120.254 119.800 -0.302 0.000 2.124 166 Q HA -0.045 4.296 4.340 0.001 0.000 0.202 166 Q C 2.375 178.277 176.000 -0.162 0.000 0.977 166 Q CA 1.264 56.892 55.803 -0.292 0.000 0.850 166 Q CB -0.366 28.079 28.738 -0.489 0.000 0.901 166 Q HN 0.580 nan 8.270 nan 0.000 0.429 167 R N -0.081 120.336 120.500 -0.138 0.000 2.090 167 R HA 0.040 4.380 4.340 0.001 0.000 0.228 167 R C 2.418 178.687 176.300 -0.052 0.000 1.110 167 R CA 0.706 56.758 56.100 -0.082 0.000 0.973 167 R CB -0.167 30.092 30.300 -0.067 0.000 0.869 167 R HN 0.231 nan 8.270 nan 0.000 0.440 168 I N 0.470 121.014 120.570 -0.043 0.000 2.252 168 I HA -0.267 3.903 4.170 0.001 0.000 0.245 168 I C 2.286 178.394 176.117 -0.015 0.000 1.102 168 I CA 1.367 62.656 61.300 -0.018 0.000 1.385 168 I CB -0.224 37.776 38.000 -0.001 0.000 1.064 168 I HN 0.128 nan 8.210 nan 0.000 0.414 169 R N 0.854 121.341 120.500 -0.023 0.000 2.073 169 R HA -0.139 4.201 4.340 0.001 0.000 0.234 169 R C 2.490 178.779 176.300 -0.019 0.000 1.134 169 R CA 1.567 57.658 56.100 -0.015 0.000 0.952 169 R CB -0.546 29.741 30.300 -0.021 0.000 0.850 169 R HN 0.359 nan 8.270 nan 0.000 0.433 170 A N 1.339 124.140 122.820 -0.032 0.000 1.902 170 A HA -0.206 4.115 4.320 0.001 0.000 0.217 170 A C 2.506 180.079 177.584 -0.018 0.000 1.181 170 A CA 2.106 54.126 52.037 -0.027 0.000 0.623 170 A CB -0.866 18.111 19.000 -0.037 0.000 0.818 170 A HN 0.440 nan 8.150 nan 0.000 0.443 171 R N 0.016 120.506 120.500 -0.018 0.000 2.189 171 R HA 0.029 4.370 4.340 0.001 0.000 0.223 171 R C 1.928 178.224 176.300 -0.006 0.000 1.092 171 R CA 1.471 57.563 56.100 -0.012 0.000 0.989 171 R CB -0.934 29.359 30.300 -0.013 0.000 0.876 171 R HN 0.683 nan 8.270 nan 0.000 0.457 172 R N -1.008 119.489 120.500 -0.004 0.000 2.427 172 R HA 0.225 4.565 4.340 0.001 0.000 0.262 172 R C 0.887 177.188 176.300 0.002 0.000 0.943 172 R CA 0.399 56.500 56.100 0.001 0.000 1.081 172 R CB 0.533 30.837 30.300 0.007 0.000 1.166 172 R HN 0.566 nan 8.270 nan 0.000 0.534 173 G N 1.181 109.980 108.800 -0.002 0.000 2.162 173 G HA2 -0.275 3.685 3.960 0.001 0.000 0.260 173 G HA3 -0.275 3.685 3.960 0.001 0.000 0.260 173 G C 0.080 174.980 174.900 -0.000 0.000 0.976 173 G CA -0.097 45.002 45.100 -0.001 0.000 0.655 173 G HN 0.186 nan 8.290 nan 0.000 0.533 174 L N 1.238 122.461 121.223 -0.000 0.000 2.334 174 L HA 0.465 4.806 4.340 0.001 0.000 0.277 174 L C -1.576 175.293 176.870 -0.002 0.000 1.075 174 L CA -2.277 52.564 54.840 0.002 0.000 0.804 174 L CB 0.853 42.916 42.059 0.007 0.000 1.174 174 L HN -0.105 nan 8.230 nan 0.000 0.438 175 P HA 0.136 nan 4.420 nan 0.000 0.269 175 P C -0.598 176.699 177.300 -0.005 0.000 1.209 175 P CA -0.243 62.856 63.100 -0.001 0.000 0.776 175 P CB 0.483 32.185 31.700 0.004 0.000 0.876 176 R N 1.038 121.530 120.500 -0.013 0.000 2.679 176 R HA 0.259 4.600 4.340 0.001 0.000 0.269 176 R C 0.233 176.534 176.300 0.000 0.000 1.076 176 R CA -0.713 55.370 56.100 -0.028 0.000 1.160 176 R CB -0.016 30.257 30.300 -0.044 0.000 1.054 176 R HN 0.452 nan 8.270 nan 0.000 0.507 177 L N 2.459 123.686 121.223 0.008 0.000 2.455 177 L HA 0.074 4.415 4.340 0.001 0.000 0.272 177 L C 1.018 177.932 176.870 0.074 0.000 1.174 177 L CA -0.217 54.662 54.840 0.064 0.000 0.869 177 L CB 0.547 42.681 42.059 0.124 0.000 1.130 177 L HN 0.758 nan 8.230 nan 0.000 0.474 178 A N 0.000 122.859 122.820 0.066 0.000 2.254 178 A HA 0.000 4.320 4.320 0.001 0.000 0.244 178 A CA 0.000 52.070 52.037 0.055 0.000 0.836 178 A CB 0.000 19.024 19.000 0.040 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486