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 1ndk_1_A DATA FIRST_RESID 8 DATA SEQUENCE KERTFLAVKP DGVARGLVGE IIARYEKKGF VLVGLKQLVP TKDLAESHYA DATA SEQUENCE EHKERPFFGG LVSFITSGPV VAMVFEGKGV VASARLMIGV TNPLASAPGS DATA SEQUENCE IRGDFGVDVG RNIICGSDSV ESANREIALW FKPEELLTEV KPNPNLYE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.579 176.600 -0.035 0.000 0.988 8 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 8 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 9 E N 1.222 121.404 120.200 -0.031 0.000 2.398 9 E HA 0.240 4.594 4.350 0.006 0.000 0.263 9 E C -0.768 175.805 176.600 -0.044 0.000 1.046 9 E CA 0.161 56.541 56.400 -0.033 0.000 0.908 9 E CB 0.626 30.306 29.700 -0.034 0.000 0.963 9 E HN 0.296 nan 8.360 nan 0.000 0.431 10 R N 1.318 121.792 120.500 -0.044 0.000 2.744 10 R HA 0.413 4.756 4.340 0.006 0.000 0.279 10 R C -1.053 175.221 176.300 -0.044 0.000 0.977 10 R CA -0.469 55.602 56.100 -0.049 0.000 0.906 10 R CB 2.384 32.659 30.300 -0.042 0.000 1.197 10 R HN 0.445 nan 8.270 nan 0.000 0.463 11 T N 1.302 115.823 114.554 -0.056 0.000 2.906 11 T HA 0.540 4.893 4.350 0.006 0.000 0.295 11 T C -1.733 172.979 174.700 0.020 0.000 1.075 11 T CA -0.542 61.545 62.100 -0.022 0.000 1.005 11 T CB 0.786 69.601 68.868 -0.089 0.000 1.136 11 T HN 0.350 nan 8.240 nan 0.000 0.498 12 F N 4.865 124.770 119.950 -0.075 0.000 2.427 12 F HA 0.717 5.248 4.527 0.005 0.000 0.346 12 F C -1.629 174.103 175.800 -0.113 0.000 1.120 12 F CA -0.964 56.981 58.000 -0.092 0.000 1.033 12 F CB 0.718 39.678 39.000 -0.066 0.000 1.126 12 F HN 0.237 nan 8.300 nan 0.000 0.462 13 L N 5.940 126.541 121.223 -1.037 0.000 2.386 13 L HA 0.728 5.072 4.340 0.006 0.000 0.271 13 L C -0.599 175.575 176.870 -1.159 0.000 0.993 13 L CA -1.063 53.279 54.840 -0.830 0.000 0.819 13 L CB 1.092 42.885 42.059 -0.443 0.000 1.294 13 L HN 0.800 nan 8.230 nan 0.000 0.414 14 A N 2.400 124.729 122.820 -0.818 0.000 2.330 14 A HA 0.617 4.941 4.320 0.006 0.000 0.313 14 A C -0.588 176.855 177.584 -0.234 0.000 1.124 14 A CA -0.611 51.081 52.037 -0.574 0.000 0.774 14 A CB 1.738 20.401 19.000 -0.563 0.000 1.198 14 A HN 0.556 nan 8.150 nan 0.000 0.465 15 V N 3.957 123.783 119.914 -0.147 0.000 2.408 15 V HA 0.325 4.449 4.120 0.006 0.000 0.267 15 V C 0.209 176.293 176.094 -0.018 0.000 1.047 15 V CA -0.381 61.894 62.300 -0.042 0.000 0.937 15 V CB 0.221 32.038 31.823 -0.011 0.000 0.999 15 V HN 0.849 nan 8.190 nan 0.000 0.472 16 K N 5.909 126.334 120.400 0.042 0.000 2.140 16 K HA 0.318 4.642 4.320 0.006 0.000 0.237 16 K C -1.734 174.878 176.600 0.020 0.000 1.045 16 K CA -1.291 55.033 56.287 0.062 0.000 0.896 16 K CB 0.088 32.714 32.500 0.210 0.000 1.122 16 K HN 0.373 nan 8.250 nan 0.000 0.503 17 P HA -0.221 nan 4.420 nan 0.000 0.217 17 P C 0.662 177.994 177.300 0.054 0.000 1.148 17 P CA 1.503 64.516 63.100 -0.144 0.000 0.828 17 P CB 0.035 31.446 31.700 -0.481 0.000 0.783 18 D N -1.291 119.268 120.400 0.265 0.000 2.183 18 D HA -0.071 4.573 4.640 0.006 0.000 0.203 18 D C 2.159 178.533 176.300 0.123 0.000 0.969 18 D CA 1.520 55.681 54.000 0.268 0.000 0.842 18 D CB -1.401 39.604 40.800 0.340 0.000 0.957 18 D HN 0.143 nan 8.370 nan 0.000 0.484 19 G N 1.063 109.921 108.800 0.098 0.000 2.394 19 G HA2 -0.136 3.828 3.960 0.006 0.000 0.215 19 G HA3 -0.136 3.828 3.960 0.006 0.000 0.215 19 G C 1.920 176.818 174.900 -0.002 0.000 1.165 19 G CA 0.950 46.068 45.100 0.029 0.000 0.784 19 G HN 0.268 nan 8.290 nan 0.000 0.535 20 V N 1.654 121.572 119.914 0.007 0.000 2.295 20 V HA -0.141 3.983 4.120 0.006 0.000 0.246 20 V C 3.320 179.412 176.094 -0.004 0.000 1.049 20 V CA 2.061 64.357 62.300 -0.007 0.000 1.024 20 V CB -0.865 30.951 31.823 -0.011 0.000 0.648 20 V HN 0.451 nan 8.190 nan 0.000 0.447 21 A N -0.442 122.385 122.820 0.012 0.000 2.015 21 A HA -0.154 4.169 4.320 0.006 0.000 0.219 21 A C 2.258 179.847 177.584 0.009 0.000 1.163 21 A CA 1.220 53.267 52.037 0.017 0.000 0.646 21 A CB -0.407 18.617 19.000 0.040 0.000 0.806 21 A HN 0.476 nan 8.150 nan 0.000 0.448 22 R N -1.051 119.450 120.500 0.003 0.000 2.310 22 R HA 0.138 4.482 4.340 0.006 0.000 0.202 22 R C 0.918 177.188 176.300 -0.050 0.000 0.933 22 R CA 0.557 56.647 56.100 -0.017 0.000 1.054 22 R CB -0.211 30.078 30.300 -0.018 0.000 0.985 22 R HN 0.678 nan 8.270 nan 0.000 0.489 23 G N 1.434 110.205 108.800 -0.048 0.000 2.256 23 G HA2 -0.202 3.762 3.960 0.006 0.000 0.272 23 G HA3 -0.202 3.762 3.960 0.006 0.000 0.272 23 G C 0.171 175.008 174.900 -0.106 0.000 1.076 23 G CA -0.307 44.758 45.100 -0.059 0.000 0.882 23 G HN 0.190 nan 8.290 nan 0.000 0.497 24 L N -0.231 120.915 121.223 -0.128 0.000 2.766 24 L HA 0.316 4.659 4.340 0.006 0.000 0.242 24 L C 2.470 179.263 176.870 -0.129 0.000 1.136 24 L CA 0.676 55.385 54.840 -0.219 0.000 0.933 24 L CB 0.496 42.374 42.059 -0.301 0.000 1.241 24 L HN 0.201 nan 8.230 nan 0.000 0.522 25 V N 0.065 119.941 119.914 -0.063 0.000 2.233 25 V HA -0.217 3.907 4.120 0.006 0.000 0.247 25 V C 2.506 178.605 176.094 0.008 0.000 1.050 25 V CA 2.212 64.502 62.300 -0.017 0.000 1.010 25 V CB -1.213 30.606 31.823 -0.007 0.000 0.637 25 V HN 0.523 nan 8.190 nan 0.000 0.444 26 G N -0.359 108.440 108.800 -0.002 0.000 2.440 26 G HA2 -0.336 3.628 3.960 0.006 0.000 0.218 26 G HA3 -0.336 3.628 3.960 0.006 0.000 0.218 26 G C 1.483 176.395 174.900 0.021 0.000 1.154 26 G CA 1.124 46.234 45.100 0.018 0.000 0.767 26 G HN 0.578 nan 8.290 nan 0.000 0.552 27 E N 0.610 120.799 120.200 -0.018 0.000 2.085 27 E HA -0.129 4.225 4.350 0.006 0.000 0.194 27 E C 2.342 178.956 176.600 0.023 0.000 0.994 27 E CA 1.096 57.489 56.400 -0.012 0.000 0.801 27 E CB -0.375 29.267 29.700 -0.096 0.000 0.743 27 E HN 0.531 nan 8.360 nan 0.000 0.453 28 I N 0.081 120.668 120.570 0.028 0.000 2.233 28 I HA -0.199 3.974 4.170 0.006 0.000 0.243 28 I C 2.298 178.526 176.117 0.185 0.000 1.093 28 I CA 0.903 62.261 61.300 0.097 0.000 1.380 28 I CB -0.212 37.855 38.000 0.112 0.000 1.067 28 I HN 0.178 nan 8.210 nan 0.000 0.413 29 I N 0.847 121.537 120.570 0.201 0.000 2.226 29 I HA -0.269 3.904 4.170 0.006 0.000 0.245 29 I C 2.791 179.043 176.117 0.226 0.000 1.100 29 I CA 1.271 62.758 61.300 0.311 0.000 1.374 29 I CB -0.514 37.634 38.000 0.247 0.000 1.057 29 I HN 0.178 nan 8.210 nan 0.000 0.413 30 A N 0.831 123.719 122.820 0.114 0.000 1.972 30 A HA -0.216 4.108 4.320 0.006 0.000 0.219 30 A C 2.350 179.930 177.584 -0.007 0.000 1.169 30 A CA 1.496 53.569 52.037 0.059 0.000 0.635 30 A CB -0.521 18.500 19.000 0.035 0.000 0.810 30 A HN 0.286 nan 8.150 nan 0.000 0.446 31 R N -1.736 118.723 120.500 -0.069 0.000 2.073 31 R HA -0.147 4.197 4.340 0.006 0.000 0.234 31 R C 1.870 177.967 176.300 -0.339 0.000 1.134 31 R CA 2.007 57.973 56.100 -0.223 0.000 0.952 31 R CB -0.479 29.633 30.300 -0.314 0.000 0.850 31 R HN 0.677 nan 8.270 nan 0.000 0.433 32 Y N 0.288 120.490 120.300 -0.163 0.000 2.373 32 Y HA -0.060 4.493 4.550 0.006 0.000 0.293 32 Y C 2.003 177.772 175.900 -0.217 0.000 1.129 32 Y CA 0.919 58.822 58.100 -0.327 0.000 1.226 32 Y CB -0.036 37.840 38.460 -0.972 0.000 1.000 32 Y HN 0.129 nan 8.280 nan 0.000 0.549 33 E N 0.353 120.600 120.200 0.078 0.000 2.047 33 E HA -0.193 4.160 4.350 0.006 0.000 0.191 33 E C 1.943 178.538 176.600 -0.008 0.000 0.987 33 E CA 1.195 57.665 56.400 0.117 0.000 0.799 33 E CB -0.100 29.688 29.700 0.147 0.000 0.752 33 E HN 0.424 nan 8.360 nan 0.000 0.449 34 K N 0.883 121.249 120.400 -0.057 0.000 2.097 34 K HA -0.188 4.136 4.320 0.006 0.000 0.206 34 K C 2.099 178.598 176.600 -0.169 0.000 1.049 34 K CA 1.166 57.395 56.287 -0.096 0.000 0.933 34 K CB -0.053 32.391 32.500 -0.093 0.000 0.717 34 K HN -0.148 nan 8.250 nan 0.000 0.442 35 K N -0.215 120.036 120.400 -0.247 0.000 2.211 35 K HA -0.134 4.190 4.320 0.006 0.000 0.204 35 K C 1.000 177.295 176.600 -0.509 0.000 1.047 35 K CA 1.690 57.735 56.287 -0.403 0.000 0.935 35 K CB -0.022 32.160 32.500 -0.530 0.000 0.728 35 K HN 0.338 nan 8.250 nan 0.000 0.452 36 G N -1.909 106.670 108.800 -0.369 0.000 2.184 36 G HA2 -0.182 3.782 3.960 0.006 0.000 0.206 36 G HA3 -0.182 3.782 3.960 0.006 0.000 0.206 36 G C -0.206 174.625 174.900 -0.115 0.000 0.995 36 G CA -0.133 44.814 45.100 -0.256 0.000 0.651 36 G HN 0.114 nan 8.290 nan 0.000 0.511 37 F N 0.757 120.763 119.950 0.092 0.000 2.459 37 F HA 0.552 5.083 4.527 0.006 0.000 0.346 37 F C 0.961 176.969 175.800 0.348 0.000 1.128 37 F CA -1.049 57.066 58.000 0.192 0.000 1.268 37 F CB 1.267 40.322 39.000 0.093 0.000 1.161 37 F HN -0.050 nan 8.300 nan 0.000 0.583 38 V N 4.654 124.892 119.914 0.539 0.000 2.394 38 V HA 0.207 4.330 4.120 0.006 0.000 0.282 38 V C -0.288 175.906 176.094 0.166 0.000 1.031 38 V CA -0.942 61.556 62.300 0.330 0.000 0.881 38 V CB 1.536 33.474 31.823 0.191 0.000 0.982 38 V HN 0.495 nan 8.190 nan 0.000 0.451 39 L N 6.872 128.054 121.223 -0.068 0.000 2.456 39 L HA 0.210 4.554 4.340 0.006 0.000 0.277 39 L C 0.852 177.547 176.870 -0.291 0.000 1.124 39 L CA 0.697 55.231 54.840 -0.510 0.000 0.880 39 L CB 1.136 42.913 42.059 -0.470 0.000 1.192 39 L HN 0.639 nan 8.230 nan 0.000 0.463 40 V N 2.107 121.827 119.914 -0.324 0.000 3.528 40 V HA 0.721 4.844 4.120 0.006 0.000 0.294 40 V C 0.505 176.412 176.094 -0.311 0.000 1.404 40 V CA 0.486 62.646 62.300 -0.233 0.000 1.065 40 V CB -0.080 31.642 31.823 -0.168 0.000 0.904 40 V HN 0.796 nan 8.190 nan 0.000 0.435 41 G N 0.457 109.007 108.800 -0.416 0.000 2.752 41 G HA2 0.615 4.579 3.960 0.006 0.000 0.298 41 G HA3 0.615 4.579 3.960 0.006 0.000 0.298 41 G C -2.209 172.543 174.900 -0.247 0.000 1.434 41 G CA -0.431 44.380 45.100 -0.481 0.000 1.004 41 G HN 0.628 nan 8.290 nan 0.000 0.560 42 L N 1.400 122.689 121.223 0.111 0.000 2.565 42 L HA 0.867 5.210 4.340 0.006 0.000 0.261 42 L C -1.023 175.978 176.870 0.219 0.000 0.932 42 L CA -0.596 54.344 54.840 0.168 0.000 0.878 42 L CB 1.975 44.031 42.059 -0.006 0.000 1.333 42 L HN 0.888 nan 8.230 nan 0.000 0.409 43 K N 3.422 123.923 120.400 0.167 0.000 2.587 43 K HA 0.429 4.752 4.320 0.006 0.000 0.276 43 K C -1.990 174.624 176.600 0.022 0.000 0.956 43 K CA -0.899 55.426 56.287 0.063 0.000 0.857 43 K CB 1.805 34.316 32.500 0.018 0.000 1.431 43 K HN 0.645 nan 8.250 nan 0.000 0.420 44 Q N 3.050 122.858 119.800 0.012 0.000 2.256 44 Q HA 0.649 4.993 4.340 0.006 0.000 0.257 44 Q C -1.140 174.863 176.000 0.005 0.000 0.936 44 Q CA -0.859 54.948 55.803 0.007 0.000 0.903 44 Q CB 1.108 29.848 28.738 0.004 0.000 1.263 44 Q HN 0.677 nan 8.270 nan 0.000 0.440 45 L N -0.234 120.999 121.223 0.017 0.000 2.622 45 L HA 0.653 4.997 4.340 0.006 0.000 0.258 45 L C -1.559 175.321 176.870 0.016 0.000 0.996 45 L CA -1.217 53.629 54.840 0.010 0.000 0.858 45 L CB 1.670 43.735 42.059 0.009 0.000 1.449 45 L HN 0.300 nan 8.230 nan 0.000 0.411 46 V N 1.770 121.678 119.914 -0.011 0.000 2.318 46 V HA 0.408 4.531 4.120 0.006 0.000 0.271 46 V C -1.972 174.098 176.094 -0.041 0.000 1.030 46 V CA -1.303 60.984 62.300 -0.022 0.000 0.844 46 V CB 0.699 32.502 31.823 -0.033 0.000 1.015 46 V HN 0.666 nan 8.190 nan 0.000 0.460 47 P HA 0.084 nan 4.420 nan 0.000 0.266 47 P C 0.293 177.514 177.300 -0.130 0.000 1.195 47 P CA 0.303 63.330 63.100 -0.121 0.000 0.768 47 P CB 0.340 31.983 31.700 -0.094 0.000 0.838 48 T N 2.136 116.583 114.554 -0.179 0.000 2.918 48 T HA 0.021 4.374 4.350 0.006 0.000 0.302 48 T C 1.454 176.078 174.700 -0.127 0.000 1.045 48 T CA -0.212 61.805 62.100 -0.139 0.000 1.114 48 T CB 0.383 69.160 68.868 -0.151 0.000 0.965 48 T HN 0.399 nan 8.240 nan 0.000 0.540 49 K N 1.720 122.072 120.400 -0.080 0.000 2.152 49 K HA -0.161 4.163 4.320 0.006 0.000 0.206 49 K C 1.377 177.944 176.600 -0.055 0.000 1.048 49 K CA 1.743 57.997 56.287 -0.055 0.000 0.933 49 K CB -0.005 32.476 32.500 -0.031 0.000 0.721 49 K HN 0.482 nan 8.250 nan 0.000 0.447 50 D N 0.308 120.664 120.400 -0.073 0.000 2.117 50 D HA -0.148 4.496 4.640 0.006 0.000 0.198 50 D C 1.691 177.925 176.300 -0.110 0.000 0.982 50 D CA 0.761 54.720 54.000 -0.069 0.000 0.828 50 D CB 0.000 40.754 40.800 -0.077 0.000 0.967 50 D HN 0.148 nan 8.370 nan 0.000 0.464 51 L N 0.487 121.588 121.223 -0.202 0.000 2.027 51 L HA 0.041 4.384 4.340 0.006 0.000 0.206 51 L C 2.015 178.702 176.870 -0.304 0.000 1.074 51 L CA 1.889 56.512 54.840 -0.362 0.000 0.745 51 L CB -0.988 40.726 42.059 -0.575 0.000 0.898 51 L HN -0.003 nan 8.230 nan 0.000 0.433 52 A N -0.706 121.993 122.820 -0.201 0.000 1.908 52 A HA -0.243 4.081 4.320 0.006 0.000 0.218 52 A C 2.204 179.859 177.584 0.118 0.000 1.181 52 A CA 1.965 53.987 52.037 -0.026 0.000 0.627 52 A CB -0.692 18.326 19.000 0.029 0.000 0.818 52 A HN 0.633 nan 8.150 nan 0.000 0.445 53 E N -0.226 120.026 120.200 0.087 0.000 2.106 53 E HA -0.097 4.256 4.350 0.006 0.000 0.192 53 E C 2.290 179.048 176.600 0.264 0.000 0.984 53 E CA 1.204 57.744 56.400 0.233 0.000 0.806 53 E CB -0.091 29.746 29.700 0.227 0.000 0.750 53 E HN 0.621 nan 8.360 nan 0.000 0.458 54 S N 0.065 115.828 115.700 0.105 0.000 2.383 54 S HA -0.175 4.299 4.470 0.006 0.000 0.227 54 S C 1.796 176.443 174.600 0.078 0.000 1.026 54 S CA 1.245 59.482 58.200 0.061 0.000 0.981 54 S CB -0.301 62.882 63.200 -0.028 0.000 0.818 54 S HN 0.379 nan 8.310 nan 0.000 0.472 55 H N 0.163 119.208 119.070 -0.042 0.000 2.387 55 H HA -0.043 4.516 4.556 0.006 0.000 0.299 55 H C 0.852 176.179 175.328 -0.000 0.000 1.090 55 H CA 1.541 57.557 56.048 -0.053 0.000 1.332 55 H CB -0.171 29.534 29.762 -0.095 0.000 1.386 55 H HN 0.371 nan 8.280 nan 0.000 0.516 56 Y N -0.175 120.253 120.300 0.213 0.000 2.532 56 Y HA 0.388 4.943 4.550 0.009 0.000 0.283 56 Y C 2.068 178.165 175.900 0.328 0.000 1.181 56 Y CA 0.172 58.437 58.100 0.274 0.000 1.256 56 Y CB -0.453 38.214 38.460 0.344 0.000 1.112 56 Y HN 0.386 nan 8.280 nan 0.000 0.521 57 A N -0.121 122.870 122.820 0.285 0.000 1.986 57 A HA -0.229 4.095 4.320 0.006 0.000 0.220 57 A C 2.203 179.770 177.584 -0.028 0.000 1.171 57 A CA 1.841 53.950 52.037 0.120 0.000 0.640 57 A CB -0.215 18.807 19.000 0.037 0.000 0.811 57 A HN 0.258 nan 8.150 nan 0.000 0.451 58 E N -0.052 120.101 120.200 -0.077 0.000 2.204 58 E HA -0.151 4.203 4.350 0.006 0.000 0.195 58 E C 1.022 177.460 176.600 -0.269 0.000 0.990 58 E CA 0.989 57.256 56.400 -0.220 0.000 0.821 58 E CB -0.324 29.169 29.700 -0.345 0.000 0.750 58 E HN 0.765 nan 8.360 nan 0.000 0.477 59 H N -0.749 118.357 119.070 0.059 0.000 2.520 59 H HA 0.119 4.679 4.556 0.007 0.000 0.284 59 H C 1.636 176.799 175.328 -0.275 0.000 1.037 59 H CA 0.393 56.400 56.048 -0.069 0.000 1.168 59 H CB 0.335 30.084 29.762 -0.022 0.000 1.497 59 H HN 0.200 nan 8.280 nan 0.000 0.547 60 K N 1.590 121.752 120.400 -0.396 0.000 2.160 60 K HA -0.191 4.133 4.320 0.006 0.000 0.206 60 K C 1.037 177.257 176.600 -0.632 0.000 1.047 60 K CA 1.700 57.361 56.287 -1.044 0.000 0.930 60 K CB 0.291 32.369 32.500 -0.703 0.000 0.720 60 K HN 0.024 nan 8.250 nan 0.000 0.450 61 E N 0.253 120.253 120.200 -0.332 0.000 2.385 61 E HA 0.042 4.396 4.350 0.006 0.000 0.194 61 E C -0.121 176.383 176.600 -0.160 0.000 1.013 61 E CA 0.278 56.556 56.400 -0.204 0.000 0.866 61 E CB 0.304 29.929 29.700 -0.126 0.000 0.832 61 E HN 0.253 nan 8.360 nan 0.000 0.500 62 R N 1.024 121.395 120.500 -0.216 0.000 2.459 62 R HA 0.164 4.507 4.340 0.006 0.000 0.281 62 R C -1.803 174.375 176.300 -0.203 0.000 1.050 62 R CA -1.548 54.420 56.100 -0.219 0.000 1.055 62 R CB -0.154 29.892 30.300 -0.422 0.000 1.045 62 R HN -0.041 nan 8.270 nan 0.000 0.495 63 P HA -0.146 nan 4.420 nan 0.000 0.220 63 P C 1.019 178.373 177.300 0.090 0.000 1.148 63 P CA 1.296 64.421 63.100 0.043 0.000 0.803 63 P CB -0.064 31.689 31.700 0.087 0.000 0.782 64 F N -2.714 117.269 119.950 0.056 0.000 2.802 64 F HA 0.152 4.681 4.527 0.002 0.000 0.300 64 F C 1.908 177.726 175.800 0.029 0.000 1.168 64 F CA -0.585 57.423 58.000 0.013 0.000 1.433 64 F CB -1.542 37.430 39.000 -0.046 0.000 1.115 64 F HN -0.257 nan 8.300 nan 0.000 0.582 65 F N 2.515 122.225 119.950 -0.401 0.000 2.091 65 F HA -0.038 4.491 4.527 0.003 0.000 0.299 65 F C 2.294 178.044 175.800 -0.084 0.000 1.103 65 F CA 1.859 59.699 58.000 -0.266 0.000 1.228 65 F CB -0.872 38.000 39.000 -0.212 0.000 0.984 65 F HN 0.071 nan 8.300 nan 0.000 0.477 66 G N -0.799 107.983 108.800 -0.030 0.000 2.443 66 G HA2 -0.097 3.867 3.960 0.006 0.000 0.219 66 G HA3 -0.097 3.867 3.960 0.006 0.000 0.219 66 G C 1.855 176.698 174.900 -0.095 0.000 1.131 66 G CA 0.584 45.618 45.100 -0.111 0.000 0.775 66 G HN 0.653 nan 8.290 nan 0.000 0.547 67 G N 0.941 109.724 108.800 -0.028 0.000 2.394 67 G HA2 -0.075 3.889 3.960 0.006 0.000 0.214 67 G HA3 -0.075 3.889 3.960 0.006 0.000 0.214 67 G C 1.649 176.545 174.900 -0.007 0.000 1.176 67 G CA 0.635 45.740 45.100 0.008 0.000 0.786 67 G HN 0.266 nan 8.290 nan 0.000 0.533 68 L N 0.704 121.866 121.223 -0.102 0.000 2.051 68 L HA -0.119 4.224 4.340 0.006 0.000 0.214 68 L C 3.075 179.863 176.870 -0.135 0.000 1.076 68 L CA 1.092 55.771 54.840 -0.268 0.000 0.758 68 L CB -0.866 40.730 42.059 -0.772 0.000 0.890 68 L HN 0.124 nan 8.230 nan 0.000 0.433 69 V N -2.113 117.676 119.914 -0.208 0.000 2.488 69 V HA -0.167 3.957 4.120 0.006 0.000 0.246 69 V C 2.426 178.519 176.094 -0.002 0.000 1.046 69 V CA 1.442 63.685 62.300 -0.095 0.000 1.053 69 V CB -0.176 31.444 31.823 -0.339 0.000 0.679 69 V HN 0.384 nan 8.190 nan 0.000 0.458 70 S N -0.133 115.569 115.700 0.003 0.000 2.356 70 S HA -0.171 4.303 4.470 0.006 0.000 0.223 70 S C 1.813 176.475 174.600 0.103 0.000 1.032 70 S CA 1.779 60.008 58.200 0.049 0.000 1.005 70 S CB -0.393 62.843 63.200 0.060 0.000 0.867 70 S HN 0.580 nan 8.310 nan 0.000 0.449 71 F N 1.783 121.744 119.950 0.018 0.000 2.113 71 F HA 0.079 4.610 4.527 0.007 0.000 0.297 71 F C 1.905 177.752 175.800 0.078 0.000 1.103 71 F CA 0.840 58.865 58.000 0.042 0.000 1.248 71 F CB -0.428 38.597 39.000 0.041 0.000 0.999 71 F HN 0.126 nan 8.300 nan 0.000 0.475 72 I N -0.013 120.542 120.570 -0.025 0.000 2.676 72 I HA -0.199 3.975 4.170 0.006 0.000 0.259 72 I C 1.638 177.712 176.117 -0.071 0.000 1.194 72 I CA 1.661 62.932 61.300 -0.049 0.000 1.473 72 I CB -0.320 37.847 38.000 0.278 0.000 1.096 72 I HN 0.345 nan 8.210 nan 0.000 0.443 73 T N -3.326 111.197 114.554 -0.053 0.000 3.122 73 T HA 0.055 4.408 4.350 0.006 0.000 0.250 73 T C 1.658 176.310 174.700 -0.080 0.000 1.067 73 T CA 0.448 62.515 62.100 -0.056 0.000 0.966 73 T CB -0.181 68.666 68.868 -0.035 0.000 1.002 73 T HN 0.380 nan 8.240 nan 0.000 0.542 74 S N 0.098 115.714 115.700 -0.140 0.000 2.496 74 S HA 0.501 4.975 4.470 0.006 0.000 0.224 74 S C 1.076 175.607 174.600 -0.115 0.000 0.996 74 S CA 0.165 58.297 58.200 -0.112 0.000 0.927 74 S CB -0.099 63.034 63.200 -0.111 0.000 0.774 74 S HN 0.834 nan 8.310 nan 0.000 0.524 75 G N 0.974 109.680 108.800 -0.155 0.000 2.619 75 G HA2 0.568 4.532 3.960 0.006 0.000 0.305 75 G HA3 0.568 4.532 3.960 0.006 0.000 0.305 75 G C -3.460 171.387 174.900 -0.088 0.000 1.330 75 G CA -1.209 43.827 45.100 -0.106 0.000 0.789 75 G HN 0.094 nan 8.290 nan 0.000 0.487 76 P HA 0.412 nan 4.420 nan 0.000 0.271 76 P C -0.668 176.613 177.300 -0.032 0.000 1.218 76 P CA -0.078 63.002 63.100 -0.032 0.000 0.780 76 P CB 1.759 33.446 31.700 -0.022 0.000 0.901 77 V N 3.328 123.243 119.914 0.001 0.000 2.680 77 V HA 0.302 4.425 4.120 0.006 0.000 0.309 77 V C 0.215 176.308 176.094 -0.001 0.000 1.052 77 V CA -0.894 61.410 62.300 0.008 0.000 0.908 77 V CB 2.298 34.174 31.823 0.088 0.000 1.001 77 V HN 0.494 nan 8.190 nan 0.000 0.431 78 V N 3.145 123.038 119.914 -0.034 0.000 2.347 78 V HA 0.926 5.049 4.120 0.006 0.000 0.280 78 V C 0.181 176.211 176.094 -0.107 0.000 1.021 78 V CA -0.327 61.950 62.300 -0.039 0.000 0.847 78 V CB 1.032 32.844 31.823 -0.019 0.000 0.990 78 V HN 1.082 nan 8.190 nan 0.000 0.444 79 A N 8.112 130.882 122.820 -0.084 0.000 2.274 79 A HA 0.918 5.242 4.320 0.006 0.000 0.309 79 A C -0.151 177.465 177.584 0.052 0.000 1.226 79 A CA -0.668 51.285 52.037 -0.141 0.000 0.853 79 A CB 0.576 19.554 19.000 -0.036 0.000 1.146 79 A HN 1.085 nan 8.150 nan 0.000 0.518 80 M N 2.691 122.203 119.600 -0.146 0.000 2.501 80 M HA 0.629 5.113 4.480 0.006 0.000 0.293 80 M C -0.763 175.397 176.300 -0.233 0.000 1.192 80 M CA -0.987 54.233 55.300 -0.133 0.000 0.886 80 M CB 2.124 34.600 32.600 -0.207 0.000 1.710 80 M HN 0.571 nan 8.290 nan 0.000 0.457 81 V N 0.899 120.593 119.914 -0.367 0.000 2.588 81 V HA 0.712 4.836 4.120 0.006 0.000 0.304 81 V C -1.934 173.923 176.094 -0.394 0.000 1.042 81 V CA -0.307 61.803 62.300 -0.316 0.000 0.877 81 V CB 1.682 33.341 31.823 -0.274 0.000 0.996 81 V HN 0.765 nan 8.190 nan 0.000 0.425 82 F N 3.510 123.328 119.950 -0.220 0.000 2.458 82 F HA 0.683 5.213 4.527 0.006 0.000 0.330 82 F C 0.333 176.040 175.800 -0.155 0.000 1.082 82 F CA -0.287 57.614 58.000 -0.167 0.000 0.995 82 F CB 1.999 40.875 39.000 -0.207 0.000 1.170 82 F HN 0.723 nan 8.300 nan 0.000 0.478 83 E N 1.231 121.517 120.200 0.144 0.000 2.199 83 E HA 0.723 5.077 4.350 0.006 0.000 0.269 83 E C -0.599 176.114 176.600 0.188 0.000 0.899 83 E CA -0.649 55.799 56.400 0.080 0.000 0.772 83 E CB 1.895 31.625 29.700 0.051 0.000 1.155 83 E HN 0.844 nan 8.360 nan 0.000 0.408 84 G N 2.736 111.607 108.800 0.118 0.000 2.328 84 G HA2 0.025 3.988 3.960 0.006 0.000 0.299 84 G HA3 0.025 3.988 3.960 0.006 0.000 0.299 84 G C -1.476 173.544 174.900 0.200 0.000 1.435 84 G CA -1.022 44.265 45.100 0.310 0.000 0.865 84 G HN 0.535 nan 8.290 nan 0.000 0.601 85 K N 0.105 120.692 120.400 0.311 0.000 2.453 85 K HA 0.410 4.734 4.320 0.006 0.000 0.280 85 K C 1.279 178.009 176.600 0.217 0.000 1.045 85 K CA 1.224 57.636 56.287 0.208 0.000 1.059 85 K CB -0.069 32.605 32.500 0.291 0.000 0.901 85 K HN 2.234 nan 8.250 nan 0.000 0.475 86 G N 2.929 111.784 108.800 0.091 0.000 2.249 86 G HA2 -0.257 3.706 3.960 0.006 0.000 0.273 86 G HA3 -0.257 3.706 3.960 0.006 0.000 0.273 86 G C 0.454 175.353 174.900 -0.001 0.000 1.036 86 G CA 0.253 45.394 45.100 0.068 0.000 0.824 86 G HN 0.581 nan 8.290 nan 0.000 0.504 87 V N -0.673 119.146 119.914 -0.159 0.000 2.667 87 V HA -0.068 4.056 4.120 0.006 0.000 0.252 87 V C 2.640 178.565 176.094 -0.281 0.000 1.065 87 V CA 2.385 64.384 62.300 -0.502 0.000 1.083 87 V CB 0.088 31.468 31.823 -0.739 0.000 0.692 87 V HN 0.394 nan 8.190 nan 0.000 0.468 88 V N 0.560 120.394 119.914 -0.132 0.000 2.307 88 V HA -0.168 3.955 4.120 0.006 0.000 0.245 88 V C 2.779 178.861 176.094 -0.021 0.000 1.045 88 V CA 2.175 64.436 62.300 -0.065 0.000 1.024 88 V CB -1.065 30.744 31.823 -0.025 0.000 0.651 88 V HN 0.619 nan 8.190 nan 0.000 0.449 89 A N -0.960 121.861 122.820 0.001 0.000 1.929 89 A HA -0.173 4.151 4.320 0.006 0.000 0.216 89 A C 2.537 180.154 177.584 0.056 0.000 1.176 89 A CA 1.908 53.965 52.037 0.032 0.000 0.628 89 A CB -0.698 18.325 19.000 0.038 0.000 0.816 89 A HN 0.461 nan 8.150 nan 0.000 0.444 90 S N -0.117 115.626 115.700 0.071 0.000 2.356 90 S HA -0.067 4.407 4.470 0.006 0.000 0.223 90 S C 2.196 176.901 174.600 0.175 0.000 1.032 90 S CA 1.614 59.906 58.200 0.152 0.000 1.005 90 S CB -0.487 62.895 63.200 0.303 0.000 0.867 90 S HN 0.815 nan 8.310 nan 0.000 0.449 91 A N 1.837 124.727 122.820 0.116 0.000 1.940 91 A HA -0.098 4.226 4.320 0.006 0.000 0.219 91 A C 2.284 179.969 177.584 0.168 0.000 1.176 91 A CA 1.371 53.524 52.037 0.195 0.000 0.631 91 A CB -0.554 18.416 19.000 -0.051 0.000 0.814 91 A HN 0.619 nan 8.150 nan 0.000 0.446 92 R N -1.372 119.185 120.500 0.095 0.000 2.062 92 R HA -0.044 4.300 4.340 0.006 0.000 0.229 92 R C 2.079 178.428 176.300 0.081 0.000 1.128 92 R CA 1.223 57.374 56.100 0.085 0.000 0.960 92 R CB -0.706 29.633 30.300 0.065 0.000 0.855 92 R HN 0.459 nan 8.270 nan 0.000 0.432 93 L N 1.171 122.440 121.223 0.076 0.000 2.081 93 L HA -0.173 4.170 4.340 0.006 0.000 0.212 93 L C 2.135 179.035 176.870 0.049 0.000 1.080 93 L CA 1.787 56.662 54.840 0.058 0.000 0.754 93 L CB -0.263 41.831 42.059 0.058 0.000 0.893 93 L HN 0.169 nan 8.230 nan 0.000 0.433 94 M N -1.865 117.776 119.600 0.069 0.000 2.349 94 M HA -0.108 4.376 4.480 0.006 0.000 0.266 94 M C 2.107 178.425 176.300 0.029 0.000 1.076 94 M CA 1.250 56.559 55.300 0.015 0.000 1.126 94 M CB -0.156 32.419 32.600 -0.042 0.000 1.392 94 M HN 0.220 nan 8.290 nan 0.000 0.440 95 I N -0.131 120.494 120.570 0.092 0.000 2.252 95 I HA -0.066 4.108 4.170 0.006 0.000 0.245 95 I C 1.432 177.586 176.117 0.062 0.000 1.102 95 I CA 0.994 62.353 61.300 0.097 0.000 1.385 95 I CB -0.515 37.557 38.000 0.120 0.000 1.064 95 I HN 0.494 nan 8.210 nan 0.000 0.414 96 G N 0.299 109.128 108.800 0.048 0.000 2.416 96 G HA2 -0.128 3.835 3.960 0.006 0.000 0.203 96 G HA3 -0.128 3.835 3.960 0.006 0.000 0.203 96 G C -0.443 174.481 174.900 0.039 0.000 1.227 96 G CA -0.312 44.807 45.100 0.032 0.000 1.041 96 G HN 0.408 nan 8.290 nan 0.000 0.546 97 V N -3.152 116.780 119.914 0.030 0.000 3.177 97 V HA 0.846 4.970 4.120 0.006 0.000 0.319 97 V C 1.648 177.760 176.094 0.030 0.000 1.125 97 V CA 0.857 63.176 62.300 0.031 0.000 1.029 97 V CB 0.815 32.650 31.823 0.020 0.000 1.119 97 V HN 1.389 nan 8.190 nan 0.000 0.452 98 T N 1.050 115.620 114.554 0.027 0.000 2.624 98 T HA -0.180 4.174 4.350 0.006 0.000 0.268 98 T C 1.002 175.702 174.700 -0.001 0.000 1.041 98 T CA 2.491 64.601 62.100 0.016 0.000 1.159 98 T CB -0.546 68.322 68.868 -0.001 0.000 0.863 98 T HN 0.828 nan 8.240 nan 0.000 0.434 99 N N 2.090 120.785 118.700 -0.008 0.000 2.415 99 N HA 0.130 4.874 4.740 0.006 0.000 0.246 99 N C -1.964 173.542 175.510 -0.006 0.000 1.078 99 N CA -2.387 50.654 53.050 -0.016 0.000 0.942 99 N CB 1.484 39.959 38.487 -0.021 0.000 1.140 99 N HN -0.006 nan 8.380 nan 0.000 0.501 100 P HA -0.151 nan 4.420 nan 0.000 0.216 100 P C 1.452 178.747 177.300 -0.007 0.000 1.150 100 P CA 0.577 63.680 63.100 0.004 0.000 0.837 100 P CB 0.377 32.086 31.700 0.015 0.000 0.786 101 L N -0.584 120.631 121.223 -0.012 0.000 2.187 101 L HA -0.097 4.246 4.340 0.006 0.000 0.213 101 L C 2.291 179.151 176.870 -0.017 0.000 1.100 101 L CA 1.728 56.559 54.840 -0.016 0.000 0.765 101 L CB -1.869 40.179 42.059 -0.017 0.000 0.904 101 L HN -0.030 nan 8.230 nan 0.000 0.437 102 A N -2.615 120.196 122.820 -0.014 0.000 2.267 102 A HA 0.191 4.514 4.320 0.006 0.000 0.213 102 A C 1.243 178.820 177.584 -0.012 0.000 1.192 102 A CA -0.068 51.961 52.037 -0.013 0.000 0.851 102 A CB -0.116 18.878 19.000 -0.010 0.000 0.881 102 A HN 0.264 nan 8.150 nan 0.000 0.494 103 S N 1.036 116.729 115.700 -0.012 0.000 2.548 103 S HA 0.514 4.988 4.470 0.006 0.000 0.277 103 S C 0.585 175.169 174.600 -0.026 0.000 1.315 103 S CA -0.107 58.086 58.200 -0.013 0.000 1.050 103 S CB 1.065 64.262 63.200 -0.006 0.000 0.918 103 S HN 0.668 nan 8.310 nan 0.000 0.497 104 A N 4.713 127.517 122.820 -0.027 0.000 2.498 104 A HA 0.391 4.715 4.320 0.006 0.000 0.239 104 A C -2.382 175.167 177.584 -0.058 0.000 1.068 104 A CA -1.209 50.806 52.037 -0.037 0.000 0.766 104 A CB -0.666 18.315 19.000 -0.031 0.000 1.003 104 A HN 0.501 nan 8.150 nan 0.000 0.497 105 P HA 0.184 nan 4.420 nan 0.000 0.260 105 P C 1.064 178.309 177.300 -0.092 0.000 1.172 105 P CA 1.943 64.990 63.100 -0.090 0.000 0.760 105 P CB 0.419 32.075 31.700 -0.074 0.000 0.773 106 G N 1.755 110.480 108.800 -0.124 0.000 2.259 106 G HA2 -0.215 3.748 3.960 0.006 0.000 0.217 106 G HA3 -0.215 3.748 3.960 0.006 0.000 0.217 106 G C 0.378 175.214 174.900 -0.107 0.000 1.001 106 G CA 0.194 45.227 45.100 -0.111 0.000 0.627 106 G HN 0.810 nan 8.290 nan 0.000 0.501 107 S N 0.043 115.687 115.700 -0.094 0.000 2.669 107 S HA 0.731 5.205 4.470 0.006 0.000 0.270 107 S C 1.554 176.111 174.600 -0.072 0.000 1.225 107 S CA -0.121 58.039 58.200 -0.066 0.000 0.991 107 S CB 1.656 64.837 63.200 -0.032 0.000 0.987 107 S HN 0.321 nan 8.310 nan 0.000 0.552 108 I N 0.901 121.473 120.570 0.004 0.000 2.163 108 I HA -0.127 4.047 4.170 0.006 0.000 0.240 108 I C 2.926 179.116 176.117 0.122 0.000 1.081 108 I CA 1.176 62.544 61.300 0.114 0.000 1.353 108 I CB -0.289 37.816 38.000 0.174 0.000 1.054 108 I HN 0.676 nan 8.210 nan 0.000 0.407 109 R N 0.595 121.147 120.500 0.087 0.000 2.115 109 R HA -0.072 4.271 4.340 0.006 0.000 0.230 109 R C 2.361 178.666 176.300 0.009 0.000 1.111 109 R CA 1.301 57.446 56.100 0.075 0.000 0.976 109 R CB -0.700 29.638 30.300 0.064 0.000 0.870 109 R HN 0.453 nan 8.270 nan 0.000 0.445 110 G N 1.289 110.069 108.800 -0.035 0.000 2.422 110 G HA2 -0.246 3.718 3.960 0.006 0.000 0.218 110 G HA3 -0.246 3.718 3.960 0.006 0.000 0.218 110 G C 0.864 175.674 174.900 -0.150 0.000 1.146 110 G CA 0.855 45.910 45.100 -0.074 0.000 0.769 110 G HN 0.206 nan 8.290 nan 0.000 0.547 111 D N -0.363 119.867 120.400 -0.285 0.000 2.194 111 D HA 0.051 4.695 4.640 0.006 0.000 0.204 111 D C 1.573 177.534 176.300 -0.566 0.000 0.964 111 D CA 0.632 54.294 54.000 -0.563 0.000 0.846 111 D CB -0.022 40.160 40.800 -1.030 0.000 0.962 111 D HN 0.393 nan 8.370 nan 0.000 0.490 112 F N -0.399 119.550 119.950 -0.001 0.000 2.789 112 F HA 0.356 4.886 4.527 0.005 0.000 0.320 112 F C 1.370 177.174 175.800 0.006 0.000 1.079 112 F CA -0.325 57.677 58.000 0.004 0.000 1.205 112 F CB 0.392 39.398 39.000 0.010 0.000 1.046 112 F HN -0.217 nan 8.300 nan 0.000 0.586 113 G N -0.396 108.489 108.800 0.142 0.000 2.489 113 G HA2 0.536 4.499 3.960 0.006 0.000 0.327 113 G HA3 0.536 4.499 3.960 0.006 0.000 0.327 113 G C -0.133 174.793 174.900 0.043 0.000 1.189 113 G CA -0.274 44.883 45.100 0.096 0.000 0.962 113 G HN -0.126 nan 8.290 nan 0.000 0.486 114 V N -0.506 119.423 119.914 0.025 0.000 3.368 114 V HA 0.216 4.339 4.120 0.006 0.000 0.255 114 V C -0.403 175.683 176.094 -0.012 0.000 1.466 114 V CA 0.428 62.731 62.300 0.005 0.000 1.095 114 V CB 1.177 33.003 31.823 0.005 0.000 0.899 114 V HN 0.607 nan 8.190 nan 0.000 0.440 115 D N -0.578 119.809 120.400 -0.021 0.000 2.498 115 D HA 0.379 5.023 4.640 0.006 0.000 0.247 115 D C 0.874 177.142 176.300 -0.054 0.000 1.070 115 D CA -0.166 53.807 54.000 -0.045 0.000 0.842 115 D CB 2.667 43.429 40.800 -0.064 0.000 1.361 115 D HN -0.155 nan 8.370 nan 0.000 0.484 116 V N 3.044 122.919 119.914 -0.066 0.000 2.469 116 V HA -0.119 4.004 4.120 0.006 0.000 0.251 116 V C 2.190 178.225 176.094 -0.099 0.000 1.064 116 V CA 2.339 64.593 62.300 -0.076 0.000 1.066 116 V CB -0.454 31.307 31.823 -0.103 0.000 0.667 116 V HN 0.743 nan 8.190 nan 0.000 0.461 117 G N -0.348 108.373 108.800 -0.132 0.000 2.572 117 G HA2 -0.069 3.895 3.960 0.006 0.000 0.216 117 G HA3 -0.069 3.895 3.960 0.006 0.000 0.216 117 G C 0.973 175.711 174.900 -0.271 0.000 1.133 117 G CA -0.074 44.909 45.100 -0.195 0.000 0.791 117 G HN 0.408 nan 8.290 nan 0.000 0.538 118 R N 1.095 121.490 120.500 -0.176 0.000 2.681 118 R HA 0.136 4.479 4.340 0.006 0.000 0.277 118 R C -0.333 175.961 176.300 -0.010 0.000 1.563 118 R CA -0.362 55.655 56.100 -0.139 0.000 1.673 118 R CB 0.190 30.414 30.300 -0.127 0.000 1.258 118 R HN 0.363 nan 8.270 nan 0.000 0.650 119 N N 1.070 119.787 118.700 0.030 0.000 2.321 119 N HA 0.111 4.854 4.740 0.006 0.000 0.242 119 N C 0.886 176.461 175.510 0.108 0.000 1.141 119 N CA -0.434 52.654 53.050 0.064 0.000 0.864 119 N CB -0.063 38.454 38.487 0.050 0.000 1.100 119 N HN 0.510 nan 8.380 nan 0.000 0.510 120 I N -1.926 118.722 120.570 0.130 0.000 4.431 120 I HA -0.340 3.833 4.170 0.006 0.000 0.062 120 I C 0.037 176.226 176.117 0.120 0.000 0.596 120 I CA 1.444 62.821 61.300 0.127 0.000 1.045 120 I CB -0.803 37.268 38.000 0.117 0.000 0.935 120 I HN 0.350 nan 8.210 nan 0.000 0.166 121 I N 1.133 121.774 120.570 0.119 0.000 2.827 121 I HA 0.581 4.755 4.170 0.006 0.000 0.298 121 I C -0.797 175.384 176.117 0.106 0.000 1.235 121 I CA -0.538 60.816 61.300 0.090 0.000 1.021 121 I CB 1.972 40.024 38.000 0.086 0.000 1.259 121 I HN 0.402 nan 8.210 nan 0.000 0.427 122 C N 3.946 123.293 119.300 0.079 0.000 2.634 122 C HA 1.040 5.504 4.460 0.006 0.000 0.313 122 C C 0.109 175.120 174.990 0.035 0.000 1.198 122 C CA -0.280 58.812 59.018 0.123 0.000 1.605 122 C CB 0.389 28.281 27.740 0.253 0.000 2.196 122 C HN 1.006 nan 8.230 nan 0.000 0.486 123 G N 1.380 110.227 108.800 0.078 0.000 2.619 123 G HA2 0.625 4.589 3.960 0.006 0.000 0.296 123 G HA3 0.625 4.589 3.960 0.006 0.000 0.296 123 G C -0.770 174.201 174.900 0.118 0.000 1.334 123 G CA -0.517 44.603 45.100 0.033 0.000 0.934 123 G HN 1.012 nan 8.290 nan 0.000 0.476 124 S N 0.112 115.890 115.700 0.130 0.000 2.563 124 S HA 0.044 4.518 4.470 0.006 0.000 0.284 124 S C 0.936 175.592 174.600 0.092 0.000 1.331 124 S CA -0.183 58.102 58.200 0.142 0.000 1.047 124 S CB 1.288 64.570 63.200 0.136 0.000 0.859 124 S HN 0.640 nan 8.310 nan 0.000 0.514 125 D N 1.034 121.486 120.400 0.087 0.000 2.097 125 D HA -0.002 4.642 4.640 0.006 0.000 0.197 125 D C 0.943 177.273 176.300 0.050 0.000 0.984 125 D CA 1.185 55.226 54.000 0.069 0.000 0.826 125 D CB 0.165 41.001 40.800 0.061 0.000 0.973 125 D HN 0.620 nan 8.370 nan 0.000 0.460 126 S N -2.362 113.363 115.700 0.042 0.000 2.625 126 S HA 0.311 4.785 4.470 0.006 0.000 0.271 126 S C 0.759 175.374 174.600 0.025 0.000 1.161 126 S CA -0.727 57.490 58.200 0.029 0.000 0.820 126 S CB 1.602 64.816 63.200 0.025 0.000 1.137 126 S HN -0.172 nan 8.310 nan 0.000 0.470 127 V N 1.304 121.228 119.914 0.016 0.000 2.490 127 V HA -0.136 3.987 4.120 0.006 0.000 0.250 127 V C 2.394 178.496 176.094 0.015 0.000 1.061 127 V CA 2.453 64.760 62.300 0.012 0.000 1.064 127 V CB -1.177 30.649 31.823 0.006 0.000 0.670 127 V HN 0.882 nan 8.190 nan 0.000 0.461 128 E N 0.619 120.828 120.200 0.014 0.000 2.028 128 E HA -0.128 4.225 4.350 0.006 0.000 0.191 128 E C 2.391 179.000 176.600 0.016 0.000 0.988 128 E CA 1.619 58.026 56.400 0.012 0.000 0.799 128 E CB -0.435 29.270 29.700 0.008 0.000 0.755 128 E HN 0.707 nan 8.360 nan 0.000 0.447 129 S N 0.645 116.357 115.700 0.020 0.000 2.453 129 S HA 0.038 4.512 4.470 0.006 0.000 0.231 129 S C 2.130 176.756 174.600 0.045 0.000 1.005 129 S CA 0.579 58.793 58.200 0.023 0.000 0.949 129 S CB -0.182 63.029 63.200 0.019 0.000 0.774 129 S HN 0.303 nan 8.310 nan 0.000 0.510 130 A N 3.465 126.319 122.820 0.057 0.000 1.883 130 A HA -0.175 4.149 4.320 0.006 0.000 0.217 130 A C 2.107 179.728 177.584 0.063 0.000 1.186 130 A CA 1.760 53.845 52.037 0.080 0.000 0.624 130 A CB -0.841 18.195 19.000 0.060 0.000 0.822 130 A HN 0.471 nan 8.150 nan 0.000 0.444 131 N N -0.507 118.215 118.700 0.038 0.000 2.104 131 N HA -0.172 4.571 4.740 0.006 0.000 0.190 131 N C 1.846 177.374 175.510 0.030 0.000 1.024 131 N CA 1.549 54.616 53.050 0.028 0.000 0.853 131 N CB -0.486 38.011 38.487 0.016 0.000 1.008 131 N HN 0.654 nan 8.380 nan 0.000 0.424 132 R N 1.251 121.766 120.500 0.025 0.000 2.066 132 R HA -0.039 4.305 4.340 0.006 0.000 0.232 132 R C 1.644 177.960 176.300 0.028 0.000 1.131 132 R CA 1.313 57.425 56.100 0.020 0.000 0.955 132 R CB 0.013 30.318 30.300 0.009 0.000 0.851 132 R HN 0.281 nan 8.270 nan 0.000 0.432 133 E N 0.191 120.407 120.200 0.026 0.000 2.150 133 E HA -0.144 4.210 4.350 0.006 0.000 0.193 133 E C 2.027 178.590 176.600 -0.062 0.000 0.985 133 E CA 1.209 57.599 56.400 -0.017 0.000 0.814 133 E CB -0.019 29.630 29.700 -0.085 0.000 0.752 133 E HN 0.414 nan 8.360 nan 0.000 0.466 134 I N 1.039 121.627 120.570 0.030 0.000 2.226 134 I HA -0.245 3.929 4.170 0.006 0.000 0.245 134 I C 2.470 178.699 176.117 0.188 0.000 1.100 134 I CA 0.925 62.314 61.300 0.148 0.000 1.374 134 I CB -0.245 37.820 38.000 0.108 0.000 1.057 134 I HN 0.084 nan 8.210 nan 0.000 0.413 135 A N 0.473 123.355 122.820 0.104 0.000 2.015 135 A HA -0.104 4.219 4.320 0.006 0.000 0.219 135 A C 2.320 179.942 177.584 0.062 0.000 1.163 135 A CA 1.052 53.138 52.037 0.082 0.000 0.646 135 A CB -0.565 18.460 19.000 0.042 0.000 0.806 135 A HN 0.369 nan 8.150 nan 0.000 0.448 136 L N -2.478 118.775 121.223 0.050 0.000 2.005 136 L HA -0.175 4.169 4.340 0.006 0.000 0.207 136 L C 2.445 179.262 176.870 -0.088 0.000 1.072 136 L CA 1.490 56.302 54.840 -0.047 0.000 0.744 136 L CB -0.278 41.741 42.059 -0.066 0.000 0.895 136 L HN 0.653 nan 8.230 nan 0.000 0.433 137 W N -1.688 119.504 121.300 -0.181 0.000 2.737 137 W HA 0.077 4.740 4.660 0.005 0.000 0.262 137 W C 0.268 176.590 176.519 -0.329 0.000 1.282 137 W CA -0.275 56.910 57.345 -0.266 0.000 1.386 137 W CB 0.154 29.412 29.460 -0.337 0.000 1.099 137 W HN -0.157 nan 8.180 nan 0.000 0.621 138 F N 0.595 120.640 119.950 0.159 0.000 2.532 138 F HA 0.374 4.905 4.527 0.006 0.000 0.321 138 F C 0.391 176.219 175.800 0.046 0.000 1.089 138 F CA -1.490 56.572 58.000 0.103 0.000 0.926 138 F CB 1.298 40.358 39.000 0.101 0.000 1.168 138 F HN -0.548 nan 8.300 nan 0.000 0.459 139 K N 3.501 124.026 120.400 0.207 0.000 2.154 139 K HA 0.239 4.563 4.320 0.006 0.000 0.264 139 K C -1.872 174.809 176.600 0.135 0.000 1.008 139 K CA -1.358 55.005 56.287 0.127 0.000 0.937 139 K CB 0.705 33.251 32.500 0.077 0.000 1.002 139 K HN 0.225 nan 8.250 nan 0.000 0.469 140 P HA -0.223 nan 4.420 nan 0.000 0.219 140 P C 0.535 177.862 177.300 0.045 0.000 1.146 140 P CA 1.181 64.312 63.100 0.053 0.000 0.808 140 P CB 0.194 31.913 31.700 0.033 0.000 0.779 141 E N 0.187 120.418 120.200 0.051 0.000 2.427 141 E HA -0.121 4.233 4.350 0.006 0.000 0.196 141 E C 0.996 177.629 176.600 0.057 0.000 1.028 141 E CA 0.820 57.244 56.400 0.041 0.000 0.864 141 E CB -0.659 29.061 29.700 0.034 0.000 0.813 141 E HN 0.423 nan 8.360 nan 0.000 0.514 142 E N 0.846 121.106 120.200 0.101 0.000 2.489 142 E HA 0.190 4.544 4.350 0.006 0.000 0.193 142 E C 0.293 176.936 176.600 0.070 0.000 1.057 142 E CA 0.001 56.489 56.400 0.147 0.000 0.866 142 E CB 0.302 30.192 29.700 0.316 0.000 0.916 142 E HN 0.214 nan 8.360 nan 0.000 0.500 143 L N 1.376 122.598 121.223 -0.001 0.000 2.334 143 L HA 0.321 4.664 4.340 0.006 0.000 0.276 143 L C -0.293 176.537 176.870 -0.067 0.000 1.014 143 L CA -1.244 53.535 54.840 -0.101 0.000 0.815 143 L CB 1.307 43.289 42.059 -0.128 0.000 1.268 143 L HN -0.022 nan 8.230 nan 0.000 0.428 144 L N 1.514 122.685 121.223 -0.087 0.000 2.416 144 L HA 0.106 4.449 4.340 0.006 0.000 0.272 144 L C 1.337 178.182 176.870 -0.042 0.000 1.161 144 L CA 0.764 55.571 54.840 -0.055 0.000 0.845 144 L CB 1.384 43.406 42.059 -0.061 0.000 1.119 144 L HN 0.862 nan 8.230 nan 0.000 0.464 145 T N -0.257 114.282 114.554 -0.025 0.000 2.925 145 T HA 0.153 4.507 4.350 0.006 0.000 0.245 145 T C 0.404 175.096 174.700 -0.014 0.000 1.025 145 T CA -0.070 62.019 62.100 -0.019 0.000 1.149 145 T CB 0.055 68.916 68.868 -0.011 0.000 0.866 145 T HN 0.421 nan 8.240 nan 0.000 0.437 146 E N 2.185 122.379 120.200 -0.009 0.000 2.081 146 E HA 0.538 4.891 4.350 0.006 0.000 0.281 146 E C -1.110 175.490 176.600 0.000 0.000 0.986 146 E CA -0.460 55.938 56.400 -0.003 0.000 0.796 146 E CB 1.716 31.416 29.700 0.000 0.000 1.085 146 E HN 0.279 nan 8.360 nan 0.000 0.398 147 V N 3.488 123.405 119.914 0.005 0.000 2.398 147 V HA 0.303 4.427 4.120 0.006 0.000 0.286 147 V C 0.145 176.258 176.094 0.033 0.000 1.026 147 V CA -0.759 61.552 62.300 0.017 0.000 0.868 147 V CB 1.468 33.303 31.823 0.020 0.000 0.982 147 V HN 0.452 nan 8.190 nan 0.000 0.443 148 K N 5.473 125.898 120.400 0.042 0.000 2.464 148 K HA 0.541 4.865 4.320 0.006 0.000 0.252 148 K C -2.507 174.141 176.600 0.079 0.000 1.000 148 K CA -1.379 54.941 56.287 0.055 0.000 0.951 148 K CB 1.477 34.001 32.500 0.040 0.000 1.183 148 K HN 0.501 nan 8.250 nan 0.000 0.445 149 P HA 0.055 nan 4.420 nan 0.000 0.276 149 P C -0.698 176.666 177.300 0.106 0.000 1.252 149 P CA -0.712 62.480 63.100 0.153 0.000 0.802 149 P CB 0.521 32.396 31.700 0.291 0.000 1.035 150 N N 2.165 120.904 118.700 0.066 0.000 2.412 150 N HA -0.038 4.706 4.740 0.006 0.000 0.258 150 N C -1.277 174.252 175.510 0.030 0.000 1.236 150 N CA -0.832 52.234 53.050 0.026 0.000 0.882 150 N CB 0.459 38.937 38.487 -0.015 0.000 1.066 150 N HN 0.238 nan 8.380 nan 0.000 0.465 151 P HA -0.055 nan 4.420 nan 0.000 0.230 151 P C 0.109 177.420 177.300 0.017 0.000 1.158 151 P CA 0.917 64.042 63.100 0.042 0.000 0.769 151 P CB 0.347 32.066 31.700 0.032 0.000 0.807 152 N N -0.553 118.136 118.700 -0.018 0.000 2.322 152 N HA 0.109 4.853 4.740 0.006 0.000 0.194 152 N C 1.530 176.980 175.510 -0.099 0.000 1.126 152 N CA 0.229 53.254 53.050 -0.043 0.000 0.845 152 N CB 0.172 38.633 38.487 -0.043 0.000 0.976 152 N HN 0.286 nan 8.380 nan 0.000 0.475 153 L N -0.728 120.399 121.223 -0.160 0.000 2.316 153 L HA 0.129 4.473 4.340 0.006 0.000 0.207 153 L C -0.285 176.264 176.870 -0.535 0.000 1.070 153 L CA 0.612 55.218 54.840 -0.391 0.000 0.820 153 L CB 0.167 41.898 42.059 -0.546 0.000 0.992 153 L HN -0.006 nan 8.230 nan 0.000 0.466 154 Y N 0.235 120.540 120.300 0.009 0.000 2.341 154 Y HA 0.289 4.842 4.550 0.006 0.000 0.338 154 Y C 0.377 176.284 175.900 0.012 0.000 0.965 154 Y CA -1.562 56.547 58.100 0.016 0.000 1.108 154 Y CB 1.135 39.611 38.460 0.025 0.000 1.180 154 Y HN -0.019 nan 8.280 nan 0.000 0.458 155 E N 0.000 120.295 120.200 0.158 0.000 2.725 155 E HA 0.000 4.354 4.350 0.006 0.000 0.291 155 E CA 0.000 56.460 56.400 0.100 0.000 0.976 155 E CB 0.000 29.742 29.700 0.070 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440