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 1hhq_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV APDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.048 176.094 -0.077 0.000 1.182 6 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 6 V CB 0.000 31.797 31.823 -0.042 0.000 1.184 7 N N 3.419 122.017 118.700 -0.169 0.000 2.449 7 N HA 0.155 4.900 4.740 0.007 0.000 0.191 7 N C 0.729 176.162 175.510 -0.130 0.000 1.161 7 N CA -0.007 52.885 53.050 -0.264 0.000 0.863 7 N CB 0.189 38.214 38.487 -0.770 0.000 0.980 7 N HN 0.480 nan 8.380 nan 0.000 0.458 8 K N 0.864 121.216 120.400 -0.079 0.000 2.372 8 K HA 0.060 4.384 4.320 0.007 0.000 0.200 8 K C 0.050 176.635 176.600 -0.025 0.000 1.022 8 K CA -0.019 56.243 56.287 -0.042 0.000 1.125 8 K CB 0.382 32.857 32.500 -0.042 0.000 0.855 8 K HN 0.350 nan 8.250 nan 0.000 0.524 9 E N 1.637 121.824 120.200 -0.021 0.000 2.415 9 E HA 0.001 4.356 4.350 0.007 0.000 0.262 9 E C -0.588 175.988 176.600 -0.040 0.000 1.038 9 E CA 0.367 56.752 56.400 -0.025 0.000 0.921 9 E CB 0.626 30.313 29.700 -0.020 0.000 0.950 9 E HN 0.043 nan 8.360 nan 0.000 0.438 10 R N 1.432 121.904 120.500 -0.047 0.000 2.771 10 R HA 0.452 4.796 4.340 0.007 0.000 0.274 10 R C -1.028 175.237 176.300 -0.059 0.000 0.987 10 R CA -0.752 55.312 56.100 -0.061 0.000 0.908 10 R CB 2.399 32.669 30.300 -0.049 0.000 1.213 10 R HN 0.484 nan 8.270 nan 0.000 0.468 11 T N 0.666 115.175 114.554 -0.074 0.000 2.896 11 T HA 0.517 4.871 4.350 0.007 0.000 0.297 11 T C -1.810 172.892 174.700 0.002 0.000 1.108 11 T CA -0.550 61.523 62.100 -0.044 0.000 1.004 11 T CB 1.015 69.806 68.868 -0.128 0.000 1.159 11 T HN 0.354 nan 8.240 nan 0.000 0.499 12 F N 3.981 123.887 119.950 -0.073 0.000 2.420 12 F HA 0.770 5.301 4.527 0.007 0.000 0.342 12 F C -1.464 174.291 175.800 -0.076 0.000 1.113 12 F CA -0.877 57.087 58.000 -0.061 0.000 1.059 12 F CB 0.646 39.658 39.000 0.020 0.000 1.128 12 F HN 0.386 nan 8.300 nan 0.000 0.475 13 L N 5.968 126.619 121.223 -0.953 0.000 2.386 13 L HA 0.823 5.167 4.340 0.007 0.000 0.271 13 L C -0.879 175.380 176.870 -1.019 0.000 0.993 13 L CA -1.059 53.344 54.840 -0.728 0.000 0.819 13 L CB 1.977 43.779 42.059 -0.428 0.000 1.294 13 L HN 0.779 nan 8.230 nan 0.000 0.414 14 A N 2.935 125.399 122.820 -0.593 0.000 2.353 14 A HA 0.694 5.018 4.320 0.007 0.000 0.299 14 A C -0.898 176.600 177.584 -0.144 0.000 1.089 14 A CA -0.475 51.280 52.037 -0.470 0.000 0.736 14 A CB 1.594 20.302 19.000 -0.486 0.000 1.195 14 A HN 0.357 nan 8.150 nan 0.000 0.447 15 V N 2.969 122.819 119.914 -0.106 0.000 2.408 15 V HA 0.468 4.592 4.120 0.007 0.000 0.267 15 V C 1.084 177.191 176.094 0.022 0.000 1.047 15 V CA 0.143 62.438 62.300 -0.009 0.000 0.937 15 V CB 0.488 32.306 31.823 -0.009 0.000 0.999 15 V HN 1.127 nan 8.190 nan 0.000 0.472 16 A N 7.609 130.488 122.820 0.100 0.000 2.366 16 A HA 0.424 4.748 4.320 0.007 0.000 0.250 16 A C -1.023 176.613 177.584 0.087 0.000 1.099 16 A CA -0.930 51.196 52.037 0.149 0.000 0.794 16 A CB -0.259 18.947 19.000 0.344 0.000 1.056 16 A HN 0.677 nan 8.150 nan 0.000 0.499 17 P HA -0.215 nan 4.420 nan 0.000 0.217 17 P C 0.744 178.068 177.300 0.040 0.000 1.148 17 P CA 1.787 64.805 63.100 -0.137 0.000 0.834 17 P CB -0.048 31.345 31.700 -0.513 0.000 0.783 18 D N -1.252 119.314 120.400 0.276 0.000 2.149 18 D HA -0.082 4.562 4.640 0.007 0.000 0.201 18 D C 2.188 178.567 176.300 0.132 0.000 0.972 18 D CA 1.588 55.755 54.000 0.279 0.000 0.835 18 D CB -1.458 39.561 40.800 0.365 0.000 0.966 18 D HN 0.156 nan 8.370 nan 0.000 0.476 19 G N 1.015 109.881 108.800 0.111 0.000 2.402 19 G HA2 -0.147 3.817 3.960 0.007 0.000 0.216 19 G HA3 -0.147 3.817 3.960 0.007 0.000 0.216 19 G C 1.913 176.815 174.900 0.003 0.000 1.162 19 G CA 1.047 46.170 45.100 0.037 0.000 0.777 19 G HN 0.283 nan 8.290 nan 0.000 0.539 20 V N 1.654 121.576 119.914 0.014 0.000 2.270 20 V HA -0.112 4.012 4.120 0.007 0.000 0.245 20 V C 3.338 179.431 176.094 -0.003 0.000 1.043 20 V CA 1.974 64.272 62.300 -0.004 0.000 1.014 20 V CB -0.969 30.850 31.823 -0.008 0.000 0.645 20 V HN 0.446 nan 8.190 nan 0.000 0.447 21 A N -0.100 122.727 122.820 0.012 0.000 1.978 21 A HA -0.224 4.101 4.320 0.007 0.000 0.220 21 A C 2.259 179.851 177.584 0.013 0.000 1.170 21 A CA 1.727 53.774 52.037 0.017 0.000 0.636 21 A CB -0.487 18.536 19.000 0.038 0.000 0.810 21 A HN 0.550 nan 8.150 nan 0.000 0.448 22 R N -1.249 119.256 120.500 0.008 0.000 2.334 22 R HA 0.232 4.576 4.340 0.007 0.000 0.220 22 R C 0.930 177.206 176.300 -0.040 0.000 0.917 22 R CA 0.419 56.515 56.100 -0.008 0.000 1.073 22 R CB -0.113 30.184 30.300 -0.004 0.000 1.056 22 R HN 0.628 nan 8.270 nan 0.000 0.506 23 G N 1.541 110.317 108.800 -0.040 0.000 2.314 23 G HA2 -0.241 3.723 3.960 0.007 0.000 0.292 23 G HA3 -0.241 3.723 3.960 0.007 0.000 0.292 23 G C 0.251 175.091 174.900 -0.101 0.000 1.059 23 G CA -0.069 45.000 45.100 -0.052 0.000 0.982 23 G HN 0.336 nan 8.290 nan 0.000 0.505 24 L N -0.674 120.470 121.223 -0.131 0.000 2.808 24 L HA 0.170 4.514 4.340 0.007 0.000 0.246 24 L C 2.430 179.220 176.870 -0.134 0.000 1.153 24 L CA -0.246 54.461 54.840 -0.223 0.000 0.956 24 L CB 0.396 42.242 42.059 -0.356 0.000 1.270 24 L HN 0.225 nan 8.230 nan 0.000 0.528 25 V N 0.826 120.701 119.914 -0.065 0.000 2.233 25 V HA -0.230 3.894 4.120 0.007 0.000 0.247 25 V C 2.616 178.713 176.094 0.005 0.000 1.050 25 V CA 2.476 64.765 62.300 -0.018 0.000 1.010 25 V CB -1.040 30.780 31.823 -0.006 0.000 0.637 25 V HN 0.582 nan 8.190 nan 0.000 0.444 26 G N -0.349 108.449 108.800 -0.003 0.000 2.442 26 G HA2 -0.333 3.632 3.960 0.007 0.000 0.219 26 G HA3 -0.333 3.632 3.960 0.007 0.000 0.219 26 G C 1.498 176.407 174.900 0.017 0.000 1.141 26 G CA 1.147 46.257 45.100 0.017 0.000 0.763 26 G HN 0.593 nan 8.290 nan 0.000 0.554 27 E N 0.540 120.726 120.200 -0.024 0.000 2.077 27 E HA -0.082 4.273 4.350 0.007 0.000 0.193 27 E C 2.330 178.929 176.600 -0.002 0.000 0.989 27 E CA 0.930 57.314 56.400 -0.026 0.000 0.800 27 E CB -0.374 29.260 29.700 -0.110 0.000 0.746 27 E HN 0.503 nan 8.360 nan 0.000 0.452 28 I N 0.082 120.651 120.570 -0.002 0.000 2.202 28 I HA -0.202 3.972 4.170 0.007 0.000 0.242 28 I C 2.277 178.493 176.117 0.164 0.000 1.091 28 I CA 0.928 62.268 61.300 0.067 0.000 1.368 28 I CB -0.168 37.885 38.000 0.088 0.000 1.058 28 I HN 0.175 nan 8.210 nan 0.000 0.410 29 I N 0.650 121.332 120.570 0.187 0.000 2.226 29 I HA -0.297 3.878 4.170 0.007 0.000 0.245 29 I C 2.749 178.992 176.117 0.211 0.000 1.100 29 I CA 1.286 62.762 61.300 0.294 0.000 1.374 29 I CB -0.468 37.675 38.000 0.238 0.000 1.057 29 I HN 0.186 nan 8.210 nan 0.000 0.413 30 A N 0.789 123.672 122.820 0.105 0.000 1.940 30 A HA -0.235 4.089 4.320 0.007 0.000 0.219 30 A C 2.380 179.959 177.584 -0.009 0.000 1.176 30 A CA 1.628 53.697 52.037 0.053 0.000 0.631 30 A CB -0.570 18.448 19.000 0.030 0.000 0.814 30 A HN 0.329 nan 8.150 nan 0.000 0.446 31 R N -1.971 118.485 120.500 -0.074 0.000 2.073 31 R HA -0.133 4.212 4.340 0.007 0.000 0.234 31 R C 1.952 178.059 176.300 -0.322 0.000 1.134 31 R CA 1.841 57.805 56.100 -0.227 0.000 0.952 31 R CB -0.444 29.648 30.300 -0.347 0.000 0.850 31 R HN 0.669 nan 8.270 nan 0.000 0.433 32 Y N 0.705 120.906 120.300 -0.166 0.000 2.373 32 Y HA -0.087 4.467 4.550 0.007 0.000 0.293 32 Y C 2.090 177.865 175.900 -0.207 0.000 1.129 32 Y CA 0.923 58.831 58.100 -0.320 0.000 1.226 32 Y CB -0.068 37.805 38.460 -0.978 0.000 1.000 32 Y HN 0.124 nan 8.280 nan 0.000 0.549 33 E N 0.309 120.552 120.200 0.071 0.000 2.047 33 E HA -0.183 4.171 4.350 0.007 0.000 0.191 33 E C 1.985 178.586 176.600 0.001 0.000 0.987 33 E CA 1.075 57.547 56.400 0.121 0.000 0.799 33 E CB -0.089 29.696 29.700 0.143 0.000 0.752 33 E HN 0.438 nan 8.360 nan 0.000 0.449 34 K N 0.821 121.192 120.400 -0.049 0.000 2.147 34 K HA -0.176 4.149 4.320 0.007 0.000 0.205 34 K C 2.115 178.619 176.600 -0.160 0.000 1.049 34 K CA 1.007 57.240 56.287 -0.089 0.000 0.936 34 K CB -0.080 32.367 32.500 -0.088 0.000 0.722 34 K HN -0.135 nan 8.250 nan 0.000 0.446 35 K N -0.002 120.259 120.400 -0.230 0.000 2.209 35 K HA -0.127 4.198 4.320 0.007 0.000 0.204 35 K C 1.033 177.337 176.600 -0.493 0.000 1.048 35 K CA 1.589 57.645 56.287 -0.384 0.000 0.940 35 K CB 0.032 32.237 32.500 -0.492 0.000 0.729 35 K HN 0.326 nan 8.250 nan 0.000 0.451 36 G N -1.813 106.779 108.800 -0.346 0.000 2.192 36 G HA2 -0.179 3.786 3.960 0.007 0.000 0.193 36 G HA3 -0.179 3.786 3.960 0.007 0.000 0.193 36 G C -0.198 174.633 174.900 -0.115 0.000 0.999 36 G CA -0.148 44.796 45.100 -0.259 0.000 0.659 36 G HN 0.114 nan 8.290 nan 0.000 0.503 37 F N 0.898 120.893 119.950 0.076 0.000 2.418 37 F HA 0.571 5.103 4.527 0.007 0.000 0.341 37 F C 0.951 176.945 175.800 0.324 0.000 1.120 37 F CA -1.031 57.073 58.000 0.173 0.000 1.232 37 F CB 1.348 40.389 39.000 0.070 0.000 1.175 37 F HN -0.044 nan 8.300 nan 0.000 0.569 38 V N 4.568 124.803 119.914 0.536 0.000 2.427 38 V HA 0.212 4.337 4.120 0.007 0.000 0.286 38 V C -0.263 175.945 176.094 0.190 0.000 1.034 38 V CA -0.958 61.544 62.300 0.337 0.000 0.893 38 V CB 1.511 33.450 31.823 0.193 0.000 0.982 38 V HN 0.486 nan 8.190 nan 0.000 0.452 39 L N 5.608 126.805 121.223 -0.043 0.000 2.433 39 L HA 0.205 4.550 4.340 0.007 0.000 0.275 39 L C 0.739 177.436 176.870 -0.288 0.000 1.128 39 L CA 0.938 55.472 54.840 -0.511 0.000 0.875 39 L CB 1.155 42.959 42.059 -0.425 0.000 1.171 39 L HN 0.508 nan 8.230 nan 0.000 0.463 40 V N 4.166 123.876 119.914 -0.339 0.000 3.621 40 V HA 0.459 4.584 4.120 0.007 0.000 0.263 40 V C 0.849 176.776 176.094 -0.279 0.000 1.272 40 V CA 0.645 62.807 62.300 -0.231 0.000 1.080 40 V CB 0.251 31.960 31.823 -0.190 0.000 0.816 40 V HN 0.887 nan 8.190 nan 0.000 0.451 41 G N 0.112 108.672 108.800 -0.399 0.000 2.742 41 G HA2 0.632 4.597 3.960 0.007 0.000 0.296 41 G HA3 0.632 4.597 3.960 0.007 0.000 0.296 41 G C -2.237 172.537 174.900 -0.210 0.000 1.436 41 G CA -0.393 44.462 45.100 -0.409 0.000 0.928 41 G HN 0.034 nan 8.290 nan 0.000 0.520 42 L N 1.040 122.356 121.223 0.155 0.000 2.592 42 L HA 0.867 5.211 4.340 0.007 0.000 0.258 42 L C -1.158 175.840 176.870 0.214 0.000 0.926 42 L CA -0.587 54.352 54.840 0.165 0.000 0.885 42 L CB 2.054 44.110 42.059 -0.004 0.000 1.380 42 L HN 0.918 nan 8.230 nan 0.000 0.415 43 K N 3.602 124.096 120.400 0.157 0.000 2.653 43 K HA 0.345 4.670 4.320 0.007 0.000 0.274 43 K C -2.196 174.421 176.600 0.028 0.000 0.974 43 K CA -0.856 55.468 56.287 0.062 0.000 0.868 43 K CB 1.473 33.978 32.500 0.008 0.000 1.408 43 K HN 0.709 nan 8.250 nan 0.000 0.397 44 Q N 3.165 122.974 119.800 0.015 0.000 2.245 44 Q HA 0.724 5.068 4.340 0.007 0.000 0.256 44 Q C -1.079 174.926 176.000 0.009 0.000 0.942 44 Q CA -0.831 54.980 55.803 0.012 0.000 0.896 44 Q CB 1.148 29.889 28.738 0.006 0.000 1.272 44 Q HN 0.667 nan 8.270 nan 0.000 0.442 45 L N -0.690 120.547 121.223 0.023 0.000 2.869 45 L HA 0.616 4.960 4.340 0.007 0.000 0.265 45 L C -1.686 175.198 176.870 0.023 0.000 1.011 45 L CA -1.191 53.658 54.840 0.015 0.000 0.913 45 L CB 1.501 43.568 42.059 0.013 0.000 1.490 45 L HN 0.310 nan 8.230 nan 0.000 0.410 46 V N 2.330 122.240 119.914 -0.007 0.000 2.311 46 V HA 0.450 4.575 4.120 0.007 0.000 0.275 46 V C -1.905 174.165 176.094 -0.039 0.000 1.022 46 V CA -1.205 61.083 62.300 -0.020 0.000 0.830 46 V CB 0.921 32.723 31.823 -0.035 0.000 1.012 46 V HN 0.685 nan 8.190 nan 0.000 0.452 47 P HA 0.134 nan 4.420 nan 0.000 0.267 47 P C 0.160 177.384 177.300 -0.126 0.000 1.200 47 P CA 0.123 63.147 63.100 -0.126 0.000 0.772 47 P CB 0.480 32.101 31.700 -0.132 0.000 0.855 48 T N -1.376 113.077 114.554 -0.167 0.000 2.849 48 T HA 0.166 4.520 4.350 0.007 0.000 0.284 48 T C 1.227 175.858 174.700 -0.114 0.000 1.004 48 T CA -0.740 61.286 62.100 -0.122 0.000 1.021 48 T CB 1.278 70.072 68.868 -0.124 0.000 1.013 48 T HN 0.387 nan 8.240 nan 0.000 0.527 49 K N 0.381 120.738 120.400 -0.072 0.000 2.103 49 K HA -0.190 4.134 4.320 0.007 0.000 0.207 49 K C 1.320 177.891 176.600 -0.048 0.000 1.048 49 K CA 1.921 58.181 56.287 -0.046 0.000 0.930 49 K CB -0.393 32.092 32.500 -0.024 0.000 0.716 49 K HN 0.650 nan 8.250 nan 0.000 0.444 50 D N 0.863 121.222 120.400 -0.067 0.000 2.092 50 D HA -0.200 4.444 4.640 0.007 0.000 0.193 50 D C 1.759 177.990 176.300 -0.115 0.000 0.994 50 D CA 1.028 54.986 54.000 -0.070 0.000 0.828 50 D CB -0.197 40.553 40.800 -0.083 0.000 0.963 50 D HN 0.140 nan 8.370 nan 0.000 0.450 51 L N 0.562 121.659 121.223 -0.210 0.000 2.046 51 L HA -0.030 4.314 4.340 0.007 0.000 0.208 51 L C 1.994 178.686 176.870 -0.296 0.000 1.077 51 L CA 1.897 56.518 54.840 -0.365 0.000 0.747 51 L CB -0.905 40.791 42.059 -0.606 0.000 0.896 51 L HN 0.010 nan 8.230 nan 0.000 0.432 52 A N -0.677 122.030 122.820 -0.187 0.000 1.902 52 A HA -0.220 4.104 4.320 0.007 0.000 0.217 52 A C 2.161 179.807 177.584 0.104 0.000 1.181 52 A CA 1.849 53.868 52.037 -0.031 0.000 0.623 52 A CB -0.645 18.368 19.000 0.021 0.000 0.818 52 A HN 0.645 nan 8.150 nan 0.000 0.443 53 E N -0.094 120.164 120.200 0.097 0.000 2.106 53 E HA -0.106 4.249 4.350 0.007 0.000 0.192 53 E C 2.275 179.040 176.600 0.276 0.000 0.984 53 E CA 1.296 57.858 56.400 0.270 0.000 0.806 53 E CB -0.148 29.701 29.700 0.248 0.000 0.750 53 E HN 0.610 nan 8.360 nan 0.000 0.458 54 S N 0.230 115.994 115.700 0.107 0.000 2.371 54 S HA -0.164 4.310 4.470 0.007 0.000 0.224 54 S C 1.822 176.463 174.600 0.069 0.000 1.029 54 S CA 1.177 59.412 58.200 0.058 0.000 0.978 54 S CB -0.322 62.860 63.200 -0.029 0.000 0.833 54 S HN 0.363 nan 8.310 nan 0.000 0.466 55 H N 0.259 119.289 119.070 -0.066 0.000 2.352 55 H HA -0.092 4.468 4.556 0.007 0.000 0.299 55 H C 0.866 176.141 175.328 -0.087 0.000 1.097 55 H CA 1.682 57.665 56.048 -0.108 0.000 1.311 55 H CB -0.179 29.482 29.762 -0.169 0.000 1.377 55 H HN 0.392 nan 8.280 nan 0.000 0.504 56 Y N -0.269 120.152 120.300 0.203 0.000 2.493 56 Y HA 0.381 4.937 4.550 0.010 0.000 0.275 56 Y C 2.117 178.222 175.900 0.343 0.000 1.183 56 Y CA 0.157 58.428 58.100 0.285 0.000 1.258 56 Y CB -0.506 38.170 38.460 0.361 0.000 1.108 56 Y HN 0.369 nan 8.280 nan 0.000 0.521 57 A N 0.935 123.928 122.820 0.289 0.000 1.954 57 A HA -0.367 3.958 4.320 0.007 0.000 0.222 57 A C 2.215 179.774 177.584 -0.043 0.000 1.199 57 A CA 2.433 54.527 52.037 0.094 0.000 0.657 57 A CB -0.636 18.375 19.000 0.018 0.000 0.823 57 A HN 0.681 nan 8.150 nan 0.000 0.463 58 E N -1.266 118.885 120.200 -0.082 0.000 2.209 58 E HA -0.245 4.109 4.350 0.007 0.000 0.196 58 E C 1.130 177.538 176.600 -0.321 0.000 0.993 58 E CA 1.500 57.756 56.400 -0.240 0.000 0.819 58 E CB -0.534 28.960 29.700 -0.342 0.000 0.745 58 E HN 0.824 nan 8.360 nan 0.000 0.477 59 H N 0.760 119.871 119.070 0.068 0.000 2.549 59 H HA 0.146 4.706 4.556 0.008 0.000 0.279 59 H C 1.391 176.537 175.328 -0.304 0.000 1.018 59 H CA 0.833 56.838 56.048 -0.071 0.000 1.175 59 H CB 0.366 30.086 29.762 -0.070 0.000 1.485 59 H HN 0.358 nan 8.280 nan 0.000 0.543 60 K N 1.370 121.460 120.400 -0.516 0.000 2.360 60 K HA -0.155 4.169 4.320 0.007 0.000 0.201 60 K C 1.006 177.225 176.600 -0.635 0.000 1.046 60 K CA 1.510 57.043 56.287 -1.256 0.000 0.940 60 K CB 0.189 32.017 32.500 -1.120 0.000 0.748 60 K HN 0.022 nan 8.250 nan 0.000 0.465 61 E N 0.139 120.137 120.200 -0.337 0.000 2.478 61 E HA 0.082 4.436 4.350 0.007 0.000 0.194 61 E C -0.221 176.291 176.600 -0.146 0.000 1.045 61 E CA 0.111 56.392 56.400 -0.198 0.000 0.868 61 E CB 0.359 29.984 29.700 -0.124 0.000 0.885 61 E HN 0.149 nan 8.360 nan 0.000 0.505 62 R N 0.576 120.955 120.500 -0.203 0.000 2.457 62 R HA 0.188 4.532 4.340 0.007 0.000 0.284 62 R C -1.680 174.509 176.300 -0.186 0.000 1.024 62 R CA -2.588 53.389 56.100 -0.205 0.000 1.025 62 R CB -0.405 29.621 30.300 -0.456 0.000 1.063 62 R HN -0.049 nan 8.270 nan 0.000 0.493 63 P HA -0.112 nan 4.420 nan 0.000 0.221 63 P C 0.930 178.276 177.300 0.077 0.000 1.150 63 P CA 1.139 64.265 63.100 0.042 0.000 0.800 63 P CB -0.045 31.706 31.700 0.086 0.000 0.787 64 F N -2.422 117.565 119.950 0.061 0.000 2.748 64 F HA 0.153 4.682 4.527 0.003 0.000 0.299 64 F C 1.957 177.761 175.800 0.006 0.000 1.154 64 F CA -0.560 57.443 58.000 0.005 0.000 1.446 64 F CB -1.595 37.377 39.000 -0.048 0.000 1.112 64 F HN -0.236 nan 8.300 nan 0.000 0.584 65 F N 2.222 121.877 119.950 -0.493 0.000 2.095 65 F HA 0.005 4.535 4.527 0.005 0.000 0.298 65 F C 2.362 178.089 175.800 -0.122 0.000 1.104 65 F CA 1.854 59.644 58.000 -0.350 0.000 1.232 65 F CB -0.798 38.035 39.000 -0.278 0.000 0.987 65 F HN 0.066 nan 8.300 nan 0.000 0.475 66 G N -0.375 108.389 108.800 -0.060 0.000 2.442 66 G HA2 -0.226 3.738 3.960 0.007 0.000 0.219 66 G HA3 -0.226 3.738 3.960 0.007 0.000 0.219 66 G C 1.859 176.685 174.900 -0.123 0.000 1.141 66 G CA 0.690 45.720 45.100 -0.117 0.000 0.763 66 G HN 0.624 nan 8.290 nan 0.000 0.554 67 G N 0.655 109.425 108.800 -0.051 0.000 2.408 67 G HA2 -0.097 3.867 3.960 0.007 0.000 0.217 67 G HA3 -0.097 3.867 3.960 0.007 0.000 0.217 67 G C 1.779 176.658 174.900 -0.035 0.000 1.150 67 G CA 0.624 45.717 45.100 -0.012 0.000 0.776 67 G HN 0.423 nan 8.290 nan 0.000 0.542 68 L N 0.186 121.315 121.223 -0.157 0.000 1.994 68 L HA -0.102 4.242 4.340 0.007 0.000 0.208 68 L C 3.023 179.827 176.870 -0.109 0.000 1.071 68 L CA 0.763 55.437 54.840 -0.277 0.000 0.745 68 L CB -0.642 40.917 42.059 -0.834 0.000 0.892 68 L HN 0.086 nan 8.230 nan 0.000 0.431 69 V N -0.985 118.787 119.914 -0.237 0.000 2.332 69 V HA -0.322 3.803 4.120 0.007 0.000 0.248 69 V C 2.704 178.800 176.094 0.004 0.000 1.055 69 V CA 2.047 64.295 62.300 -0.087 0.000 1.038 69 V CB -0.466 31.165 31.823 -0.320 0.000 0.651 69 V HN 0.433 nan 8.190 nan 0.000 0.450 70 S N -0.791 114.906 115.700 -0.005 0.000 2.356 70 S HA -0.205 4.269 4.470 0.007 0.000 0.223 70 S C 1.880 176.539 174.600 0.099 0.000 1.032 70 S CA 1.940 60.164 58.200 0.040 0.000 1.005 70 S CB -0.387 62.839 63.200 0.044 0.000 0.867 70 S HN 0.580 nan 8.310 nan 0.000 0.449 71 F N 1.533 121.487 119.950 0.006 0.000 2.113 71 F HA 0.034 4.566 4.527 0.008 0.000 0.297 71 F C 1.877 177.719 175.800 0.071 0.000 1.103 71 F CA 1.212 59.233 58.000 0.034 0.000 1.248 71 F CB -0.599 38.419 39.000 0.031 0.000 0.999 71 F HN 0.258 nan 8.300 nan 0.000 0.475 72 I N 0.565 121.197 120.570 0.103 0.000 2.335 72 I HA -0.241 3.933 4.170 0.007 0.000 0.251 72 I C 2.227 178.314 176.117 -0.050 0.000 1.129 72 I CA 2.164 63.496 61.300 0.053 0.000 1.402 72 I CB -0.712 37.479 38.000 0.319 0.000 1.069 72 I HN 0.379 nan 8.210 nan 0.000 0.424 73 T N -3.070 111.461 114.554 -0.039 0.000 3.107 73 T HA 0.077 4.432 4.350 0.007 0.000 0.249 73 T C 1.686 176.332 174.700 -0.091 0.000 1.096 73 T CA 0.493 62.560 62.100 -0.055 0.000 1.012 73 T CB -0.711 68.137 68.868 -0.034 0.000 0.977 73 T HN 0.424 nan 8.240 nan 0.000 0.527 74 S N -0.009 115.594 115.700 -0.162 0.000 2.527 74 S HA 0.505 4.980 4.470 0.007 0.000 0.222 74 S C 1.044 175.549 174.600 -0.160 0.000 0.985 74 S CA 0.045 58.154 58.200 -0.152 0.000 0.921 74 S CB -0.104 62.994 63.200 -0.170 0.000 0.772 74 S HN 0.871 nan 8.310 nan 0.000 0.529 75 G N 0.956 109.643 108.800 -0.187 0.000 2.548 75 G HA2 0.547 4.511 3.960 0.007 0.000 0.301 75 G HA3 0.547 4.511 3.960 0.007 0.000 0.301 75 G C -3.511 171.328 174.900 -0.101 0.000 1.349 75 G CA -1.205 43.815 45.100 -0.135 0.000 0.792 75 G HN 0.057 nan 8.290 nan 0.000 0.481 76 P HA 0.408 nan 4.420 nan 0.000 0.269 76 P C -0.616 176.667 177.300 -0.028 0.000 1.209 76 P CA -0.076 63.003 63.100 -0.034 0.000 0.776 76 P CB 1.655 33.341 31.700 -0.024 0.000 0.876 77 V N 3.400 123.319 119.914 0.009 0.000 2.735 77 V HA 0.247 4.371 4.120 0.007 0.000 0.310 77 V C 0.050 176.152 176.094 0.013 0.000 1.061 77 V CA -0.824 61.488 62.300 0.021 0.000 0.913 77 V CB 2.562 34.444 31.823 0.098 0.000 1.005 77 V HN 0.231 nan 8.190 nan 0.000 0.428 78 V N 4.078 123.979 119.914 -0.023 0.000 2.328 78 V HA 0.675 4.799 4.120 0.007 0.000 0.278 78 V C 0.461 176.502 176.094 -0.089 0.000 1.021 78 V CA -0.412 61.872 62.300 -0.027 0.000 0.838 78 V CB 1.349 33.161 31.823 -0.018 0.000 0.999 78 V HN 0.978 nan 8.190 nan 0.000 0.447 79 A N 7.784 130.575 122.820 -0.049 0.000 2.290 79 A HA 0.960 5.284 4.320 0.007 0.000 0.310 79 A C -0.298 177.354 177.584 0.114 0.000 1.202 79 A CA -0.452 51.539 52.037 -0.077 0.000 0.837 79 A CB 0.635 19.696 19.000 0.101 0.000 1.139 79 A HN 0.868 nan 8.150 nan 0.000 0.509 80 M N 1.608 121.119 119.600 -0.148 0.000 2.575 80 M HA 0.668 5.152 4.480 0.007 0.000 0.284 80 M C -1.408 174.677 176.300 -0.360 0.000 1.253 80 M CA -0.875 54.312 55.300 -0.189 0.000 0.861 80 M CB 2.253 34.703 32.600 -0.249 0.000 1.733 80 M HN 0.177 nan 8.290 nan 0.000 0.462 81 V N 1.747 121.365 119.914 -0.493 0.000 2.483 81 V HA 0.598 4.722 4.120 0.007 0.000 0.297 81 V C -1.447 174.370 176.094 -0.463 0.000 1.027 81 V CA -0.373 61.679 62.300 -0.413 0.000 0.855 81 V CB 1.800 33.321 31.823 -0.505 0.000 0.995 81 V HN 0.673 nan 8.190 nan 0.000 0.424 82 F N 2.374 122.174 119.950 -0.250 0.000 2.522 82 F HA 0.618 5.149 4.527 0.007 0.000 0.324 82 F C 0.266 175.955 175.800 -0.186 0.000 1.077 82 F CA -0.518 57.362 58.000 -0.201 0.000 0.944 82 F CB 2.025 40.858 39.000 -0.279 0.000 1.175 82 F HN 0.513 nan 8.300 nan 0.000 0.468 83 E N 1.340 121.620 120.200 0.133 0.000 2.212 83 E HA 0.743 5.098 4.350 0.007 0.000 0.268 83 E C -0.601 176.116 176.600 0.196 0.000 0.902 83 E CA -0.679 55.766 56.400 0.076 0.000 0.779 83 E CB 2.025 31.758 29.700 0.054 0.000 1.172 83 E HN 0.853 nan 8.360 nan 0.000 0.409 84 G N 2.659 111.545 108.800 0.144 0.000 2.321 84 G HA2 0.025 3.989 3.960 0.007 0.000 0.298 84 G HA3 0.025 3.989 3.960 0.007 0.000 0.298 84 G C -1.504 173.549 174.900 0.256 0.000 1.385 84 G CA -0.992 44.329 45.100 0.368 0.000 0.856 84 G HN 0.416 nan 8.290 nan 0.000 0.584 85 K N 0.430 121.073 120.400 0.405 0.000 2.412 85 K HA 0.420 4.744 4.320 0.007 0.000 0.284 85 K C 1.320 178.083 176.600 0.271 0.000 1.046 85 K CA 1.025 57.476 56.287 0.273 0.000 0.999 85 K CB 0.260 32.974 32.500 0.358 0.000 0.941 85 K HN 2.078 nan 8.250 nan 0.000 0.474 86 G N 3.077 111.955 108.800 0.130 0.000 2.258 86 G HA2 -0.272 3.692 3.960 0.007 0.000 0.274 86 G HA3 -0.272 3.692 3.960 0.007 0.000 0.274 86 G C 0.698 175.625 174.900 0.046 0.000 1.021 86 G CA 0.476 45.632 45.100 0.094 0.000 0.798 86 G HN 0.550 nan 8.290 nan 0.000 0.507 87 V N -0.550 119.298 119.914 -0.109 0.000 2.490 87 V HA -0.186 3.939 4.120 0.007 0.000 0.250 87 V C 2.759 178.678 176.094 -0.292 0.000 1.061 87 V CA 2.728 64.728 62.300 -0.500 0.000 1.064 87 V CB -0.127 31.207 31.823 -0.815 0.000 0.670 87 V HN 0.426 nan 8.190 nan 0.000 0.461 88 V N 0.542 120.366 119.914 -0.150 0.000 2.261 88 V HA -0.236 3.888 4.120 0.007 0.000 0.246 88 V C 2.794 178.860 176.094 -0.046 0.000 1.047 88 V CA 2.342 64.587 62.300 -0.091 0.000 1.015 88 V CB -1.304 30.493 31.823 -0.043 0.000 0.642 88 V HN 0.640 nan 8.190 nan 0.000 0.446 89 A N -0.994 121.820 122.820 -0.010 0.000 1.929 89 A HA -0.191 4.133 4.320 0.007 0.000 0.216 89 A C 2.538 180.150 177.584 0.046 0.000 1.176 89 A CA 2.003 54.053 52.037 0.021 0.000 0.628 89 A CB -0.724 18.296 19.000 0.033 0.000 0.816 89 A HN 0.464 nan 8.150 nan 0.000 0.444 90 S N -0.232 115.512 115.700 0.073 0.000 2.356 90 S HA -0.076 4.398 4.470 0.007 0.000 0.223 90 S C 2.209 176.912 174.600 0.173 0.000 1.032 90 S CA 1.628 59.925 58.200 0.160 0.000 1.005 90 S CB -0.483 62.925 63.200 0.347 0.000 0.867 90 S HN 0.815 nan 8.310 nan 0.000 0.449 91 A N 2.179 125.065 122.820 0.110 0.000 1.940 91 A HA -0.092 4.232 4.320 0.007 0.000 0.219 91 A C 2.251 179.921 177.584 0.144 0.000 1.176 91 A CA 1.221 53.373 52.037 0.191 0.000 0.631 91 A CB -0.538 18.408 19.000 -0.089 0.000 0.814 91 A HN 0.525 nan 8.150 nan 0.000 0.446 92 R N -1.116 119.419 120.500 0.058 0.000 2.075 92 R HA -0.068 4.276 4.340 0.007 0.000 0.232 92 R C 2.047 178.380 176.300 0.055 0.000 1.126 92 R CA 1.276 57.401 56.100 0.041 0.000 0.963 92 R CB -1.021 29.292 30.300 0.020 0.000 0.858 92 R HN 0.517 nan 8.270 nan 0.000 0.435 93 L N 0.999 122.257 121.223 0.059 0.000 2.046 93 L HA -0.073 4.272 4.340 0.007 0.000 0.208 93 L C 2.223 179.115 176.870 0.036 0.000 1.077 93 L CA 1.629 56.495 54.840 0.045 0.000 0.747 93 L CB -0.341 41.745 42.059 0.046 0.000 0.896 93 L HN 0.078 nan 8.230 nan 0.000 0.432 94 M N -1.493 118.138 119.600 0.051 0.000 2.296 94 M HA -0.157 4.327 4.480 0.007 0.000 0.265 94 M C 2.109 178.418 176.300 0.015 0.000 1.064 94 M CA 1.513 56.811 55.300 -0.003 0.000 1.109 94 M CB -0.216 32.339 32.600 -0.075 0.000 1.396 94 M HN 0.248 nan 8.290 nan 0.000 0.430 95 I N -0.516 120.098 120.570 0.073 0.000 2.333 95 I HA -0.023 4.152 4.170 0.007 0.000 0.246 95 I C 1.421 177.571 176.117 0.056 0.000 1.106 95 I CA 0.967 62.317 61.300 0.084 0.000 1.411 95 I CB -0.298 37.757 38.000 0.092 0.000 1.082 95 I HN 0.493 nan 8.210 nan 0.000 0.420 96 G N 0.252 109.076 108.800 0.041 0.000 2.341 96 G HA2 -0.094 3.870 3.960 0.007 0.000 0.196 96 G HA3 -0.094 3.870 3.960 0.007 0.000 0.196 96 G C -0.568 174.351 174.900 0.031 0.000 1.231 96 G CA -0.298 44.819 45.100 0.028 0.000 1.155 96 G HN 0.373 nan 8.290 nan 0.000 0.529 97 V N -3.080 116.849 119.914 0.026 0.000 3.166 97 V HA 0.849 4.974 4.120 0.007 0.000 0.317 97 V C 1.611 177.722 176.094 0.028 0.000 1.136 97 V CA 0.861 63.177 62.300 0.026 0.000 1.035 97 V CB 0.849 32.682 31.823 0.017 0.000 1.110 97 V HN 1.357 nan 8.190 nan 0.000 0.450 98 T N 0.866 115.437 114.554 0.027 0.000 2.653 98 T HA -0.219 4.135 4.350 0.007 0.000 0.268 98 T C 0.933 175.632 174.700 -0.002 0.000 1.035 98 T CA 2.521 64.632 62.100 0.018 0.000 1.154 98 T CB -0.593 68.277 68.868 0.005 0.000 0.862 98 T HN 0.852 nan 8.240 nan 0.000 0.441 99 N N 1.713 120.408 118.700 -0.009 0.000 2.406 99 N HA 0.106 4.850 4.740 0.007 0.000 0.251 99 N C -2.173 173.333 175.510 -0.006 0.000 1.069 99 N CA -1.926 51.114 53.050 -0.018 0.000 0.947 99 N CB 1.531 40.004 38.487 -0.023 0.000 1.111 99 N HN -0.031 nan 8.380 nan 0.000 0.497 100 P HA -0.160 nan 4.420 nan 0.000 0.218 100 P C 1.091 178.389 177.300 -0.004 0.000 1.148 100 P CA 1.016 64.120 63.100 0.007 0.000 0.822 100 P CB 0.282 31.992 31.700 0.017 0.000 0.784 101 L N -1.395 119.821 121.223 -0.011 0.000 2.201 101 L HA -0.080 4.264 4.340 0.007 0.000 0.212 101 L C 2.155 179.015 176.870 -0.017 0.000 1.105 101 L CA 1.272 56.103 54.840 -0.016 0.000 0.775 101 L CB -0.734 41.314 42.059 -0.017 0.000 0.913 101 L HN -0.038 nan 8.230 nan 0.000 0.440 102 A N -1.611 121.200 122.820 -0.014 0.000 2.308 102 A HA 0.158 4.482 4.320 0.007 0.000 0.217 102 A C 1.059 178.636 177.584 -0.012 0.000 1.216 102 A CA -0.080 51.950 52.037 -0.013 0.000 0.864 102 A CB 0.009 19.003 19.000 -0.011 0.000 0.902 102 A HN 0.211 nan 8.150 nan 0.000 0.499 103 S N 0.718 116.412 115.700 -0.011 0.000 2.565 103 S HA 0.529 5.003 4.470 0.007 0.000 0.276 103 S C 0.569 175.155 174.600 -0.023 0.000 1.326 103 S CA -0.094 58.100 58.200 -0.010 0.000 1.045 103 S CB 1.075 64.274 63.200 -0.003 0.000 0.918 103 S HN 0.655 nan 8.310 nan 0.000 0.505 104 A N 4.406 127.212 122.820 -0.024 0.000 2.425 104 A HA 0.486 4.811 4.320 0.007 0.000 0.249 104 A C -2.471 175.082 177.584 -0.052 0.000 1.084 104 A CA -1.363 50.654 52.037 -0.034 0.000 0.781 104 A CB -0.480 18.503 19.000 -0.028 0.000 1.019 104 A HN 0.472 nan 8.150 nan 0.000 0.490 105 P HA 0.310 nan 4.420 nan 0.000 0.265 105 P C 1.029 178.278 177.300 -0.086 0.000 1.193 105 P CA 1.555 64.602 63.100 -0.088 0.000 0.765 105 P CB 0.863 32.515 31.700 -0.080 0.000 0.823 106 G N 1.613 110.347 108.800 -0.111 0.000 2.391 106 G HA2 -0.192 3.772 3.960 0.007 0.000 0.204 106 G HA3 -0.192 3.772 3.960 0.007 0.000 0.204 106 G C 0.327 175.177 174.900 -0.084 0.000 1.012 106 G CA 0.199 45.243 45.100 -0.093 0.000 0.651 106 G HN 0.796 nan 8.290 nan 0.000 0.494 107 S N 0.486 116.145 115.700 -0.069 0.000 2.652 107 S HA 0.704 5.178 4.470 0.007 0.000 0.270 107 S C 1.585 176.173 174.600 -0.020 0.000 1.243 107 S CA -0.065 58.112 58.200 -0.039 0.000 0.999 107 S CB 1.632 64.822 63.200 -0.018 0.000 0.973 107 S HN 0.392 nan 8.310 nan 0.000 0.544 108 I N 1.128 121.725 120.570 0.044 0.000 2.099 108 I HA -0.200 3.974 4.170 0.007 0.000 0.239 108 I C 2.867 179.102 176.117 0.198 0.000 1.066 108 I CA 1.416 62.821 61.300 0.175 0.000 1.324 108 I CB -0.327 37.778 38.000 0.174 0.000 1.037 108 I HN 0.681 nan 8.210 nan 0.000 0.401 109 R N 0.666 121.238 120.500 0.119 0.000 2.115 109 R HA -0.058 4.286 4.340 0.007 0.000 0.230 109 R C 2.349 178.669 176.300 0.034 0.000 1.111 109 R CA 1.329 57.489 56.100 0.100 0.000 0.976 109 R CB -0.793 29.550 30.300 0.073 0.000 0.870 109 R HN 0.473 nan 8.270 nan 0.000 0.445 110 G N 1.427 110.220 108.800 -0.012 0.000 2.408 110 G HA2 -0.226 3.738 3.960 0.007 0.000 0.217 110 G HA3 -0.226 3.738 3.960 0.007 0.000 0.217 110 G C 0.883 175.703 174.900 -0.134 0.000 1.150 110 G CA 0.726 45.791 45.100 -0.058 0.000 0.776 110 G HN 0.208 nan 8.290 nan 0.000 0.542 111 D N -0.213 120.039 120.400 -0.247 0.000 2.213 111 D HA 0.066 4.711 4.640 0.007 0.000 0.205 111 D C 1.531 177.436 176.300 -0.659 0.000 0.961 111 D CA 0.567 54.231 54.000 -0.561 0.000 0.853 111 D CB -0.036 40.190 40.800 -0.957 0.000 0.967 111 D HN 0.470 nan 8.370 nan 0.000 0.496 112 F N -0.234 119.716 119.950 -0.001 0.000 2.767 112 F HA 0.353 4.884 4.527 0.007 0.000 0.323 112 F C 1.349 177.154 175.800 0.008 0.000 1.091 112 F CA -0.495 57.508 58.000 0.006 0.000 1.192 112 F CB 0.925 39.932 39.000 0.012 0.000 1.056 112 F HN -0.206 nan 8.300 nan 0.000 0.571 113 G N -0.060 108.827 108.800 0.145 0.000 2.454 113 G HA2 0.530 4.495 3.960 0.007 0.000 0.329 113 G HA3 0.530 4.495 3.960 0.007 0.000 0.329 113 G C -0.103 174.821 174.900 0.041 0.000 1.177 113 G CA -0.297 44.859 45.100 0.092 0.000 0.951 113 G HN -0.110 nan 8.290 nan 0.000 0.485 114 V N -0.150 119.779 119.914 0.025 0.000 3.359 114 V HA 0.213 4.337 4.120 0.007 0.000 0.270 114 V C -0.418 175.669 176.094 -0.012 0.000 1.583 114 V CA 0.266 62.569 62.300 0.004 0.000 1.019 114 V CB 1.121 32.947 31.823 0.005 0.000 0.831 114 V HN 0.628 nan 8.190 nan 0.000 0.426 115 D N -0.555 119.833 120.400 -0.019 0.000 2.646 115 D HA 0.386 5.030 4.640 0.007 0.000 0.245 115 D C 0.854 177.119 176.300 -0.058 0.000 1.099 115 D CA -0.182 53.791 54.000 -0.045 0.000 0.849 115 D CB 2.779 43.544 40.800 -0.059 0.000 1.448 115 D HN -0.173 nan 8.370 nan 0.000 0.489 116 V N 3.106 122.976 119.914 -0.074 0.000 2.332 116 V HA -0.110 4.014 4.120 0.007 0.000 0.248 116 V C 2.261 178.284 176.094 -0.119 0.000 1.055 116 V CA 2.337 64.584 62.300 -0.089 0.000 1.038 116 V CB -0.483 31.269 31.823 -0.118 0.000 0.651 116 V HN 0.759 nan 8.190 nan 0.000 0.450 117 G N -0.297 108.411 108.800 -0.152 0.000 2.679 117 G HA2 -0.103 3.862 3.960 0.007 0.000 0.212 117 G HA3 -0.103 3.862 3.960 0.007 0.000 0.212 117 G C 0.933 175.647 174.900 -0.310 0.000 1.137 117 G CA 0.066 45.035 45.100 -0.217 0.000 0.787 117 G HN 0.384 nan 8.290 nan 0.000 0.534 118 R N 0.721 121.097 120.500 -0.206 0.000 2.653 118 R HA 0.107 4.451 4.340 0.007 0.000 0.269 118 R C -0.521 175.757 176.300 -0.037 0.000 1.603 118 R CA -0.381 55.608 56.100 -0.185 0.000 1.671 118 R CB 0.184 30.392 30.300 -0.154 0.000 1.300 118 R HN 0.352 nan 8.270 nan 0.000 0.668 119 N N 1.083 119.787 118.700 0.006 0.000 2.451 119 N HA 0.108 4.853 4.740 0.007 0.000 0.264 119 N C 0.892 176.466 175.510 0.107 0.000 1.167 119 N CA -0.444 52.640 53.050 0.057 0.000 0.898 119 N CB -0.211 38.306 38.487 0.051 0.000 1.176 119 N HN 0.453 nan 8.380 nan 0.000 0.507 120 I N -1.954 118.689 120.570 0.121 0.000 4.318 120 I HA -0.404 3.771 4.170 0.007 0.000 0.080 120 I C 0.363 176.563 176.117 0.137 0.000 0.575 120 I CA 1.877 63.254 61.300 0.128 0.000 1.064 120 I CB -0.844 37.221 38.000 0.109 0.000 0.950 120 I HN 0.440 nan 8.210 nan 0.000 0.178 121 I N -1.004 119.653 120.570 0.144 0.000 2.894 121 I HA 0.531 4.705 4.170 0.007 0.000 0.302 121 I C -0.743 175.486 176.117 0.186 0.000 1.188 121 I CA -0.724 60.659 61.300 0.139 0.000 1.014 121 I CB 2.133 40.194 38.000 0.103 0.000 1.242 121 I HN 0.253 nan 8.210 nan 0.000 0.430 122 H N 4.445 123.565 119.070 0.084 0.000 2.572 122 H HA 0.819 5.379 4.556 0.007 0.000 0.359 122 H C -1.048 174.314 175.328 0.056 0.000 1.134 122 H CA -0.370 55.759 56.048 0.135 0.000 1.187 122 H CB 2.125 32.044 29.762 0.262 0.000 1.597 122 H HN 0.721 nan 8.280 nan 0.000 0.524 123 G N 2.030 110.359 108.800 -0.785 0.000 2.638 123 G HA2 0.389 4.353 3.960 0.007 0.000 0.302 123 G HA3 0.389 4.353 3.960 0.007 0.000 0.302 123 G C -1.056 173.484 174.900 -0.600 0.000 1.365 123 G CA -0.891 43.869 45.100 -0.568 0.000 0.987 123 G HN 0.710 nan 8.290 nan 0.000 0.495 124 S N 0.557 116.131 115.700 -0.211 0.000 2.558 124 S HA 0.066 4.540 4.470 0.007 0.000 0.293 124 S C 0.948 175.538 174.600 -0.017 0.000 1.292 124 S CA 0.437 58.647 58.200 0.016 0.000 1.063 124 S CB 1.011 64.280 63.200 0.115 0.000 0.831 124 S HN 0.796 nan 8.310 nan 0.000 0.499 125 D N -0.141 120.285 120.400 0.042 0.000 2.339 125 D HA 0.100 4.745 4.640 0.007 0.000 0.217 125 D C 0.499 176.820 176.300 0.034 0.000 1.050 125 D CA -0.010 54.012 54.000 0.038 0.000 0.856 125 D CB -0.034 40.809 40.800 0.071 0.000 0.922 125 D HN 0.419 nan 8.370 nan 0.000 0.518 126 S N -2.117 113.604 115.700 0.035 0.000 2.611 126 S HA 0.310 4.784 4.470 0.007 0.000 0.268 126 S C 0.507 175.123 174.600 0.026 0.000 1.156 126 S CA -0.513 57.703 58.200 0.027 0.000 0.817 126 S CB 1.236 64.454 63.200 0.030 0.000 1.122 126 S HN -0.204 nan 8.310 nan 0.000 0.466 127 V N 1.537 121.462 119.914 0.018 0.000 2.343 127 V HA -0.117 4.007 4.120 0.007 0.000 0.247 127 V C 2.494 178.601 176.094 0.022 0.000 1.051 127 V CA 2.581 64.890 62.300 0.015 0.000 1.036 127 V CB -1.223 30.605 31.823 0.009 0.000 0.654 127 V HN 0.917 nan 8.190 nan 0.000 0.451 128 E N 0.122 120.335 120.200 0.021 0.000 2.051 128 E HA -0.165 4.190 4.350 0.007 0.000 0.192 128 E C 2.437 179.055 176.600 0.030 0.000 0.991 128 E CA 1.628 58.041 56.400 0.021 0.000 0.799 128 E CB -0.607 29.103 29.700 0.016 0.000 0.748 128 E HN 0.430 nan 8.360 nan 0.000 0.449 129 S N -0.118 115.605 115.700 0.039 0.000 2.382 129 S HA -0.129 4.346 4.470 0.007 0.000 0.228 129 S C 1.977 176.625 174.600 0.080 0.000 1.027 129 S CA 0.947 59.180 58.200 0.055 0.000 0.991 129 S CB -0.320 62.922 63.200 0.069 0.000 0.823 129 S HN 0.415 nan 8.310 nan 0.000 0.469 130 A N 2.391 125.258 122.820 0.079 0.000 1.877 130 A HA -0.147 4.177 4.320 0.007 0.000 0.216 130 A C 1.922 179.555 177.584 0.083 0.000 1.186 130 A CA 1.652 53.749 52.037 0.100 0.000 0.620 130 A CB -0.773 18.263 19.000 0.061 0.000 0.822 130 A HN 0.458 nan 8.150 nan 0.000 0.443 131 N N -0.390 118.341 118.700 0.051 0.000 2.104 131 N HA -0.182 4.562 4.740 0.007 0.000 0.190 131 N C 1.852 177.388 175.510 0.044 0.000 1.024 131 N CA 1.604 54.678 53.050 0.040 0.000 0.853 131 N CB -0.492 38.010 38.487 0.025 0.000 1.008 131 N HN 0.641 nan 8.380 nan 0.000 0.424 132 R N 1.290 121.815 120.500 0.041 0.000 2.066 132 R HA -0.059 4.285 4.340 0.007 0.000 0.232 132 R C 1.688 178.014 176.300 0.044 0.000 1.131 132 R CA 1.372 57.492 56.100 0.034 0.000 0.955 132 R CB -0.022 30.292 30.300 0.024 0.000 0.851 132 R HN 0.325 nan 8.270 nan 0.000 0.432 133 E N 0.319 120.552 120.200 0.055 0.000 2.110 133 E HA -0.194 4.160 4.350 0.007 0.000 0.193 133 E C 2.106 178.695 176.600 -0.019 0.000 0.988 133 E CA 1.435 57.847 56.400 0.020 0.000 0.804 133 E CB -0.139 29.560 29.700 -0.002 0.000 0.745 133 E HN 0.427 nan 8.360 nan 0.000 0.458 134 I N 1.249 121.857 120.570 0.064 0.000 2.179 134 I HA -0.266 3.909 4.170 0.007 0.000 0.242 134 I C 2.483 178.720 176.117 0.200 0.000 1.088 134 I CA 1.079 62.478 61.300 0.165 0.000 1.357 134 I CB -0.271 37.794 38.000 0.108 0.000 1.051 134 I HN 0.078 nan 8.210 nan 0.000 0.409 135 A N 0.075 122.963 122.820 0.113 0.000 2.119 135 A HA -0.076 4.248 4.320 0.007 0.000 0.217 135 A C 2.294 179.914 177.584 0.061 0.000 1.153 135 A CA 0.956 53.046 52.037 0.088 0.000 0.692 135 A CB -0.474 18.554 19.000 0.046 0.000 0.799 135 A HN 0.417 nan 8.150 nan 0.000 0.458 136 L N -2.477 118.777 121.223 0.052 0.000 2.102 136 L HA -0.081 4.264 4.340 0.007 0.000 0.202 136 L C 2.268 179.055 176.870 -0.138 0.000 1.076 136 L CA 1.104 55.906 54.840 -0.062 0.000 0.761 136 L CB -0.157 41.856 42.059 -0.076 0.000 0.921 136 L HN 0.648 nan 8.230 nan 0.000 0.444 137 W N -1.315 119.889 121.300 -0.160 0.000 2.640 137 W HA 0.097 4.761 4.660 0.006 0.000 0.268 137 W C 0.349 176.710 176.519 -0.264 0.000 1.263 137 W CA -0.275 56.946 57.345 -0.207 0.000 1.344 137 W CB 0.053 29.379 29.460 -0.224 0.000 1.093 137 W HN -0.154 nan 8.180 nan 0.000 0.603 138 F N 0.408 120.458 119.950 0.167 0.000 2.561 138 F HA 0.409 4.941 4.527 0.007 0.000 0.321 138 F C 0.467 176.297 175.800 0.051 0.000 1.065 138 F CA -1.431 56.636 58.000 0.111 0.000 0.934 138 F CB 1.287 40.358 39.000 0.118 0.000 1.215 138 F HN -0.581 nan 8.300 nan 0.000 0.471 139 K N 2.519 123.047 120.400 0.213 0.000 2.118 139 K HA 0.286 4.611 4.320 0.007 0.000 0.267 139 K C -1.900 174.782 176.600 0.137 0.000 0.991 139 K CA -1.595 54.764 56.287 0.119 0.000 0.916 139 K CB 1.439 33.979 32.500 0.066 0.000 1.041 139 K HN 0.189 nan 8.250 nan 0.000 0.455 140 P HA -0.211 nan 4.420 nan 0.000 0.216 140 P C 0.034 177.369 177.300 0.058 0.000 1.150 140 P CA 1.425 64.563 63.100 0.064 0.000 0.843 140 P CB 0.241 31.964 31.700 0.039 0.000 0.787 141 E N -0.259 119.975 120.200 0.057 0.000 2.409 141 E HA -0.147 4.208 4.350 0.007 0.000 0.198 141 E C 1.434 178.073 176.600 0.066 0.000 1.024 141 E CA 0.808 57.237 56.400 0.048 0.000 0.861 141 E CB -0.820 28.903 29.700 0.038 0.000 0.788 141 E HN 0.484 nan 8.360 nan 0.000 0.521 142 E N 0.245 120.512 120.200 0.111 0.000 2.489 142 E HA 0.094 4.448 4.350 0.007 0.000 0.193 142 E C -0.009 176.664 176.600 0.122 0.000 1.057 142 E CA 0.024 56.522 56.400 0.163 0.000 0.866 142 E CB 0.236 30.119 29.700 0.305 0.000 0.916 142 E HN 0.265 nan 8.360 nan 0.000 0.500 143 L N 1.559 122.812 121.223 0.049 0.000 2.322 143 L HA 0.353 4.697 4.340 0.007 0.000 0.279 143 L C 0.134 176.985 176.870 -0.032 0.000 1.036 143 L CA -0.842 53.972 54.840 -0.043 0.000 0.807 143 L CB 1.480 43.495 42.059 -0.073 0.000 1.226 143 L HN -0.049 nan 8.230 nan 0.000 0.433 144 L N 1.907 123.097 121.223 -0.055 0.000 2.453 144 L HA 0.039 4.383 4.340 0.007 0.000 0.272 144 L C 1.432 178.286 176.870 -0.027 0.000 1.182 144 L CA 0.075 54.894 54.840 -0.035 0.000 0.858 144 L CB 1.261 43.295 42.059 -0.042 0.000 1.120 144 L HN 0.874 nan 8.230 nan 0.000 0.474 145 T N -0.244 114.302 114.554 -0.013 0.000 2.818 145 T HA -0.031 4.324 4.350 0.007 0.000 0.246 145 T C 0.478 175.174 174.700 -0.008 0.000 1.036 145 T CA -0.106 61.988 62.100 -0.009 0.000 1.160 145 T CB -0.178 68.689 68.868 -0.003 0.000 0.869 145 T HN 0.645 nan 8.240 nan 0.000 0.419 146 E N 1.859 122.057 120.200 -0.003 0.000 2.167 146 E HA 0.568 4.923 4.350 0.007 0.000 0.284 146 E C -1.281 175.322 176.600 0.004 0.000 1.016 146 E CA -0.909 55.492 56.400 0.001 0.000 0.817 146 E CB 1.598 31.300 29.700 0.004 0.000 1.080 146 E HN 0.164 nan 8.360 nan 0.000 0.397 147 V N 3.598 123.517 119.914 0.008 0.000 2.628 147 V HA 0.407 4.531 4.120 0.007 0.000 0.306 147 V C -0.219 175.895 176.094 0.033 0.000 1.045 147 V CA -0.955 61.356 62.300 0.020 0.000 0.905 147 V CB 1.812 33.648 31.823 0.021 0.000 0.997 147 V HN 0.646 nan 8.190 nan 0.000 0.436 148 K N 4.520 124.949 120.400 0.049 0.000 2.690 148 K HA 0.428 4.753 4.320 0.007 0.000 0.243 148 K C -2.597 174.056 176.600 0.088 0.000 0.982 148 K CA -1.164 55.160 56.287 0.062 0.000 0.955 148 K CB 2.318 34.845 32.500 0.045 0.000 1.185 148 K HN 0.541 nan 8.250 nan 0.000 0.467 149 P HA 0.037 nan 4.420 nan 0.000 0.274 149 P C -0.170 177.196 177.300 0.110 0.000 1.260 149 P CA -0.522 62.674 63.100 0.160 0.000 0.793 149 P CB 0.584 32.462 31.700 0.297 0.000 1.048 150 N N 1.364 120.106 118.700 0.070 0.000 2.412 150 N HA -0.034 4.711 4.740 0.007 0.000 0.254 150 N C -1.281 174.253 175.510 0.041 0.000 1.232 150 N CA -0.854 52.216 53.050 0.033 0.000 0.880 150 N CB 0.578 39.062 38.487 -0.006 0.000 1.076 150 N HN 0.203 nan 8.380 nan 0.000 0.458 151 P HA -0.053 nan 4.420 nan 0.000 0.230 151 P C -0.023 177.292 177.300 0.025 0.000 1.158 151 P CA 0.989 64.116 63.100 0.045 0.000 0.769 151 P CB 0.253 31.973 31.700 0.033 0.000 0.807 152 N N -0.636 118.059 118.700 -0.008 0.000 2.270 152 N HA 0.143 4.887 4.740 0.007 0.000 0.198 152 N C 1.493 176.951 175.510 -0.086 0.000 1.117 152 N CA 0.067 53.097 53.050 -0.033 0.000 0.845 152 N CB 0.312 38.777 38.487 -0.036 0.000 0.980 152 N HN 0.263 nan 8.380 nan 0.000 0.486 153 L N -0.523 120.620 121.223 -0.133 0.000 2.202 153 L HA 0.096 4.441 4.340 0.007 0.000 0.205 153 L C -0.150 176.423 176.870 -0.496 0.000 1.083 153 L CA 0.841 55.467 54.840 -0.356 0.000 0.790 153 L CB 0.037 41.795 42.059 -0.501 0.000 0.942 153 L HN 0.024 nan 8.230 nan 0.000 0.452 154 Y N -0.034 120.268 120.300 0.004 0.000 2.429 154 Y HA 0.279 4.833 4.550 0.007 0.000 0.342 154 Y C 0.370 176.274 175.900 0.008 0.000 1.004 154 Y CA -1.591 56.515 58.100 0.010 0.000 1.075 154 Y CB 1.102 39.574 38.460 0.021 0.000 1.214 154 Y HN 0.032 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.296 120.200 0.160 0.000 2.725 155 E HA 0.000 4.354 4.350 0.007 0.000 0.291 155 E CA 0.000 56.455 56.400 0.091 0.000 0.976 155 E CB 0.000 29.736 29.700 0.060 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440