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 1f3f_1_C DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIGGSD 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 0.000 176.050 176.094 -0.074 0.000 1.182 6 V CA 0.000 62.271 62.300 -0.049 0.000 1.235 6 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 7 N N 2.844 121.441 118.700 -0.173 0.000 2.521 7 N HA 0.074 4.814 4.740 0.001 0.000 0.188 7 N C 0.767 176.197 175.510 -0.134 0.000 1.146 7 N CA 0.491 53.371 53.050 -0.283 0.000 0.893 7 N CB 0.102 38.119 38.487 -0.782 0.000 0.975 7 N HN 0.589 nan 8.380 nan 0.000 0.451 8 K N 0.550 120.903 120.400 -0.078 0.000 2.397 8 K HA 0.079 4.399 4.320 0.001 0.000 0.202 8 K C 0.240 176.827 176.600 -0.022 0.000 1.022 8 K CA -0.180 56.083 56.287 -0.039 0.000 1.141 8 K CB 0.667 33.142 32.500 -0.040 0.000 0.857 8 K HN 0.267 nan 8.250 nan 0.000 0.514 9 E N 1.739 121.930 120.200 -0.016 0.000 2.415 9 E HA -0.005 4.345 4.350 0.001 0.000 0.262 9 E C -0.551 176.028 176.600 -0.035 0.000 1.038 9 E CA 0.373 56.761 56.400 -0.019 0.000 0.921 9 E CB 0.625 30.318 29.700 -0.012 0.000 0.950 9 E HN 0.070 nan 8.360 nan 0.000 0.438 10 R N 1.536 122.011 120.500 -0.041 0.000 2.837 10 R HA 0.485 4.826 4.340 0.001 0.000 0.271 10 R C -0.952 175.315 176.300 -0.056 0.000 0.993 10 R CA -0.806 55.260 56.100 -0.057 0.000 0.931 10 R CB 2.352 32.625 30.300 -0.044 0.000 1.206 10 R HN 0.503 nan 8.270 nan 0.000 0.474 11 T N 0.495 115.005 114.554 -0.073 0.000 2.883 11 T HA 0.501 4.851 4.350 0.001 0.000 0.301 11 T C -1.843 172.846 174.700 -0.017 0.000 1.158 11 T CA -0.560 61.512 62.100 -0.046 0.000 1.007 11 T CB 1.047 69.841 68.868 -0.122 0.000 1.186 11 T HN 0.353 nan 8.240 nan 0.000 0.499 12 F N 4.424 124.324 119.950 -0.084 0.000 2.420 12 F HA 0.782 5.309 4.527 0.000 0.000 0.342 12 F C -1.466 174.256 175.800 -0.131 0.000 1.113 12 F CA -0.940 56.998 58.000 -0.104 0.000 1.059 12 F CB 0.653 39.618 39.000 -0.058 0.000 1.128 12 F HN 0.409 nan 8.300 nan 0.000 0.475 13 L N 5.949 126.437 121.223 -1.224 0.000 2.408 13 L HA 0.816 5.156 4.340 0.001 0.000 0.268 13 L C -0.901 175.261 176.870 -1.181 0.000 0.986 13 L CA -1.177 53.127 54.840 -0.893 0.000 0.820 13 L CB 1.962 43.728 42.059 -0.488 0.000 1.303 13 L HN 0.746 nan 8.230 nan 0.000 0.411 14 A N 2.603 124.960 122.820 -0.772 0.000 2.335 14 A HA 0.707 5.027 4.320 0.001 0.000 0.304 14 A C -0.723 176.721 177.584 -0.232 0.000 1.118 14 A CA -0.505 51.192 52.037 -0.568 0.000 0.757 14 A CB 1.543 20.205 19.000 -0.564 0.000 1.188 14 A HN 0.380 nan 8.150 nan 0.000 0.460 15 V N 4.274 124.094 119.914 -0.156 0.000 2.427 15 V HA 0.102 4.222 4.120 0.001 0.000 0.268 15 V C 0.633 176.708 176.094 -0.032 0.000 1.046 15 V CA -0.096 62.172 62.300 -0.053 0.000 0.970 15 V CB 0.368 32.172 31.823 -0.032 0.000 1.001 15 V HN 0.935 nan 8.190 nan 0.000 0.476 16 K N 5.922 126.336 120.400 0.025 0.000 2.156 16 K HA 0.166 4.487 4.320 0.001 0.000 0.242 16 K C -1.516 175.089 176.600 0.009 0.000 1.033 16 K CA -1.134 55.183 56.287 0.050 0.000 0.878 16 K CB 0.111 32.724 32.500 0.188 0.000 1.057 16 K HN 0.276 nan 8.250 nan 0.000 0.505 17 P HA -0.230 nan 4.420 nan 0.000 0.217 17 P C 0.501 177.828 177.300 0.045 0.000 1.148 17 P CA 1.451 64.465 63.100 -0.143 0.000 0.828 17 P CB 0.052 31.473 31.700 -0.466 0.000 0.783 18 D N -1.084 119.466 120.400 0.249 0.000 2.117 18 D HA -0.094 4.546 4.640 0.001 0.000 0.198 18 D C 2.226 178.592 176.300 0.109 0.000 0.982 18 D CA 1.664 55.818 54.000 0.256 0.000 0.828 18 D CB -1.532 39.468 40.800 0.333 0.000 0.967 18 D HN 0.131 nan 8.370 nan 0.000 0.464 19 G N 0.928 109.780 108.800 0.086 0.000 2.422 19 G HA2 -0.181 3.779 3.960 0.001 0.000 0.218 19 G HA3 -0.181 3.779 3.960 0.001 0.000 0.218 19 G C 1.917 176.808 174.900 -0.014 0.000 1.146 19 G CA 1.223 46.331 45.100 0.014 0.000 0.769 19 G HN 0.306 nan 8.290 nan 0.000 0.547 20 V N 1.406 121.320 119.914 -0.000 0.000 2.323 20 V HA -0.045 4.075 4.120 0.001 0.000 0.244 20 V C 3.305 179.394 176.094 -0.008 0.000 1.041 20 V CA 1.820 64.112 62.300 -0.012 0.000 1.025 20 V CB -0.830 30.985 31.823 -0.013 0.000 0.656 20 V HN 0.451 nan 8.190 nan 0.000 0.451 21 A N 0.192 123.018 122.820 0.010 0.000 1.940 21 A HA -0.224 4.096 4.320 0.001 0.000 0.219 21 A C 2.273 179.861 177.584 0.006 0.000 1.176 21 A CA 1.705 53.751 52.037 0.016 0.000 0.631 21 A CB -0.487 18.539 19.000 0.043 0.000 0.814 21 A HN 0.542 nan 8.150 nan 0.000 0.446 22 R N -1.214 119.285 120.500 -0.003 0.000 2.313 22 R HA 0.196 4.537 4.340 0.001 0.000 0.199 22 R C 1.033 177.300 176.300 -0.055 0.000 0.958 22 R CA 0.447 56.533 56.100 -0.024 0.000 1.047 22 R CB -0.199 30.083 30.300 -0.030 0.000 0.955 22 R HN 0.675 nan 8.270 nan 0.000 0.481 23 G N 1.355 110.124 108.800 -0.052 0.000 2.256 23 G HA2 -0.241 3.719 3.960 0.001 0.000 0.272 23 G HA3 -0.241 3.719 3.960 0.001 0.000 0.272 23 G C 0.295 175.130 174.900 -0.107 0.000 1.076 23 G CA -0.140 44.923 45.100 -0.061 0.000 0.882 23 G HN 0.326 nan 8.290 nan 0.000 0.497 24 L N -0.503 120.637 121.223 -0.137 0.000 2.693 24 L HA 0.162 4.502 4.340 0.001 0.000 0.235 24 L C 2.485 179.279 176.870 -0.126 0.000 1.127 24 L CA -0.158 54.550 54.840 -0.220 0.000 0.914 24 L CB 0.346 42.196 42.059 -0.349 0.000 1.193 24 L HN 0.214 nan 8.230 nan 0.000 0.502 25 V N 0.731 120.607 119.914 -0.064 0.000 2.255 25 V HA -0.243 3.877 4.120 0.001 0.000 0.247 25 V C 2.611 178.708 176.094 0.006 0.000 1.051 25 V CA 2.424 64.713 62.300 -0.018 0.000 1.018 25 V CB -1.081 30.738 31.823 -0.007 0.000 0.641 25 V HN 0.590 nan 8.190 nan 0.000 0.445 26 G N -0.303 108.495 108.800 -0.003 0.000 2.418 26 G HA2 -0.323 3.638 3.960 0.001 0.000 0.217 26 G HA3 -0.323 3.638 3.960 0.001 0.000 0.217 26 G C 1.489 176.401 174.900 0.020 0.000 1.158 26 G CA 1.089 46.200 45.100 0.018 0.000 0.771 26 G HN 0.584 nan 8.290 nan 0.000 0.545 27 E N 0.629 120.818 120.200 -0.018 0.000 2.085 27 E HA -0.119 4.232 4.350 0.001 0.000 0.194 27 E C 2.330 178.943 176.600 0.022 0.000 0.994 27 E CA 1.087 57.481 56.400 -0.009 0.000 0.801 27 E CB -0.387 29.261 29.700 -0.087 0.000 0.743 27 E HN 0.517 nan 8.360 nan 0.000 0.453 28 I N 0.083 120.667 120.570 0.024 0.000 2.202 28 I HA -0.200 3.970 4.170 0.001 0.000 0.242 28 I C 2.344 178.570 176.117 0.182 0.000 1.091 28 I CA 0.931 62.287 61.300 0.092 0.000 1.368 28 I CB -0.211 37.858 38.000 0.114 0.000 1.058 28 I HN 0.169 nan 8.210 nan 0.000 0.410 29 I N 0.808 121.499 120.570 0.203 0.000 2.264 29 I HA -0.316 3.855 4.170 0.001 0.000 0.248 29 I C 2.756 179.011 176.117 0.229 0.000 1.111 29 I CA 1.369 62.857 61.300 0.314 0.000 1.382 29 I CB -0.468 37.676 38.000 0.239 0.000 1.060 29 I HN 0.204 nan 8.210 nan 0.000 0.418 30 A N 0.792 123.680 122.820 0.113 0.000 1.933 30 A HA -0.204 4.117 4.320 0.001 0.000 0.218 30 A C 2.377 179.955 177.584 -0.009 0.000 1.175 30 A CA 1.416 53.488 52.037 0.059 0.000 0.628 30 A CB -0.527 18.493 19.000 0.034 0.000 0.814 30 A HN 0.328 nan 8.150 nan 0.000 0.444 31 R N -1.878 118.573 120.500 -0.081 0.000 2.081 31 R HA -0.150 4.190 4.340 0.001 0.000 0.235 31 R C 1.933 178.020 176.300 -0.354 0.000 1.131 31 R CA 1.822 57.776 56.100 -0.243 0.000 0.960 31 R CB -0.467 29.614 30.300 -0.364 0.000 0.856 31 R HN 0.664 nan 8.270 nan 0.000 0.436 32 Y N 0.874 121.080 120.300 -0.156 0.000 2.314 32 Y HA -0.094 4.456 4.550 0.001 0.000 0.293 32 Y C 2.115 177.907 175.900 -0.180 0.000 1.129 32 Y CA 0.985 58.893 58.100 -0.320 0.000 1.201 32 Y CB -0.088 37.744 38.460 -1.047 0.000 0.999 32 Y HN 0.116 nan 8.280 nan 0.000 0.541 33 E N 0.218 120.472 120.200 0.091 0.000 2.072 33 E HA -0.184 4.166 4.350 0.001 0.000 0.191 33 E C 1.967 178.567 176.600 0.001 0.000 0.985 33 E CA 1.070 57.547 56.400 0.128 0.000 0.801 33 E CB -0.123 29.668 29.700 0.150 0.000 0.750 33 E HN 0.416 nan 8.360 nan 0.000 0.452 34 K N 0.829 121.200 120.400 -0.048 0.000 2.152 34 K HA -0.184 4.136 4.320 0.001 0.000 0.206 34 K C 2.082 178.589 176.600 -0.155 0.000 1.048 34 K CA 1.052 57.286 56.287 -0.088 0.000 0.933 34 K CB -0.028 32.417 32.500 -0.092 0.000 0.721 34 K HN -0.151 nan 8.250 nan 0.000 0.447 35 K N -0.277 119.990 120.400 -0.220 0.000 2.283 35 K HA -0.096 4.224 4.320 0.001 0.000 0.202 35 K C 1.022 177.323 176.600 -0.498 0.000 1.048 35 K CA 1.503 57.567 56.287 -0.372 0.000 0.948 35 K CB 0.132 32.362 32.500 -0.451 0.000 0.742 35 K HN 0.303 nan 8.250 nan 0.000 0.458 36 G N -1.722 106.872 108.800 -0.343 0.000 2.211 36 G HA2 -0.185 3.775 3.960 0.001 0.000 0.201 36 G HA3 -0.185 3.775 3.960 0.001 0.000 0.201 36 G C -0.136 174.700 174.900 -0.107 0.000 0.997 36 G CA -0.143 44.796 45.100 -0.269 0.000 0.652 36 G HN 0.114 nan 8.290 nan 0.000 0.500 37 F N 0.898 120.895 119.950 0.078 0.000 2.459 37 F HA 0.555 5.082 4.527 0.000 0.000 0.346 37 F C 0.961 176.963 175.800 0.337 0.000 1.128 37 F CA -0.861 57.248 58.000 0.182 0.000 1.268 37 F CB 1.272 40.314 39.000 0.070 0.000 1.161 37 F HN -0.044 nan 8.300 nan 0.000 0.583 38 V N 4.560 124.819 119.914 0.574 0.000 2.435 38 V HA 0.230 4.351 4.120 0.001 0.000 0.290 38 V C -0.350 175.848 176.094 0.173 0.000 1.030 38 V CA -0.977 61.532 62.300 0.347 0.000 0.881 38 V CB 1.609 33.554 31.823 0.203 0.000 0.983 38 V HN 0.475 nan 8.190 nan 0.000 0.445 39 L N 6.499 127.668 121.223 -0.089 0.000 2.418 39 L HA 0.221 4.561 4.340 0.001 0.000 0.274 39 L C 0.875 177.551 176.870 -0.322 0.000 1.135 39 L CA 0.729 55.224 54.840 -0.575 0.000 0.870 39 L CB 1.309 43.078 42.059 -0.485 0.000 1.154 39 L HN 0.633 nan 8.230 nan 0.000 0.462 40 V N 1.748 121.440 119.914 -0.369 0.000 3.605 40 V HA 0.662 4.783 4.120 0.001 0.000 0.284 40 V C 0.588 176.476 176.094 -0.344 0.000 1.386 40 V CA 0.492 62.636 62.300 -0.261 0.000 1.053 40 V CB -0.043 31.668 31.823 -0.186 0.000 0.857 40 V HN 0.769 nan 8.190 nan 0.000 0.436 41 G N 0.454 108.952 108.800 -0.503 0.000 2.746 41 G HA2 0.683 4.643 3.960 0.001 0.000 0.297 41 G HA3 0.683 4.643 3.960 0.001 0.000 0.297 41 G C -2.142 172.501 174.900 -0.428 0.000 1.426 41 G CA -0.606 44.084 45.100 -0.684 0.000 0.989 41 G HN 0.490 nan 8.290 nan 0.000 0.520 42 L N 1.193 122.426 121.223 0.017 0.000 2.611 42 L HA 0.816 5.156 4.340 0.001 0.000 0.260 42 L C -1.064 175.966 176.870 0.267 0.000 0.924 42 L CA -0.580 54.349 54.840 0.149 0.000 0.901 42 L CB 1.937 43.980 42.059 -0.027 0.000 1.369 42 L HN 0.930 nan 8.230 nan 0.000 0.415 43 K N 3.098 123.637 120.400 0.232 0.000 2.625 43 K HA 0.492 4.812 4.320 0.001 0.000 0.284 43 K C -1.984 174.655 176.600 0.064 0.000 0.984 43 K CA -0.960 55.396 56.287 0.115 0.000 0.865 43 K CB 1.632 34.172 32.500 0.067 0.000 1.468 43 K HN 0.609 nan 8.250 nan 0.000 0.407 44 Q N 2.683 122.505 119.800 0.037 0.000 2.274 44 Q HA 0.724 5.065 4.340 0.001 0.000 0.260 44 Q C -1.198 174.815 176.000 0.020 0.000 0.974 44 Q CA -0.908 54.911 55.803 0.027 0.000 0.876 44 Q CB 1.339 30.087 28.738 0.016 0.000 1.297 44 Q HN 0.698 nan 8.270 nan 0.000 0.446 45 L N -0.683 120.559 121.223 0.032 0.000 2.838 45 L HA 0.692 5.032 4.340 0.001 0.000 0.266 45 L C -1.514 175.368 176.870 0.020 0.000 1.040 45 L CA -1.265 53.584 54.840 0.016 0.000 0.906 45 L CB 1.543 43.608 42.059 0.010 0.000 1.501 45 L HN 0.323 nan 8.230 nan 0.000 0.407 46 V N 1.242 121.151 119.914 -0.009 0.000 2.328 46 V HA 0.435 4.555 4.120 0.001 0.000 0.278 46 V C -2.073 173.998 176.094 -0.038 0.000 1.021 46 V CA -1.341 60.947 62.300 -0.020 0.000 0.838 46 V CB 0.954 32.758 31.823 -0.032 0.000 0.999 46 V HN 0.648 nan 8.190 nan 0.000 0.447 47 P HA 0.179 nan 4.420 nan 0.000 0.268 47 P C 0.139 177.368 177.300 -0.118 0.000 1.205 47 P CA 0.098 63.131 63.100 -0.111 0.000 0.771 47 P CB 0.351 32.015 31.700 -0.060 0.000 0.858 48 T N -1.004 113.452 114.554 -0.163 0.000 2.918 48 T HA 0.241 4.591 4.350 0.001 0.000 0.283 48 T C 1.172 175.805 174.700 -0.111 0.000 1.001 48 T CA -0.792 61.236 62.100 -0.120 0.000 1.041 48 T CB 1.212 70.004 68.868 -0.126 0.000 1.028 48 T HN 0.312 nan 8.240 nan 0.000 0.511 49 K N 0.630 120.990 120.400 -0.068 0.000 2.074 49 K HA -0.219 4.102 4.320 0.001 0.000 0.209 49 K C 1.483 178.058 176.600 -0.042 0.000 1.048 49 K CA 2.007 58.269 56.287 -0.041 0.000 0.926 49 K CB -0.307 32.182 32.500 -0.019 0.000 0.713 49 K HN 0.654 nan 8.250 nan 0.000 0.444 50 D N 0.895 121.258 120.400 -0.061 0.000 2.106 50 D HA -0.206 4.435 4.640 0.001 0.000 0.191 50 D C 1.945 178.177 176.300 -0.113 0.000 0.997 50 D CA 1.123 55.084 54.000 -0.066 0.000 0.834 50 D CB -0.297 40.453 40.800 -0.082 0.000 0.956 50 D HN 0.162 nan 8.370 nan 0.000 0.448 51 L N 1.280 122.377 121.223 -0.210 0.000 1.970 51 L HA -0.161 4.179 4.340 0.001 0.000 0.212 51 L C 2.253 178.954 176.870 -0.281 0.000 1.071 51 L CA 2.280 56.892 54.840 -0.380 0.000 0.751 51 L CB -1.136 40.558 42.059 -0.610 0.000 0.889 51 L HN -0.002 nan 8.230 nan 0.000 0.432 52 A N -0.855 121.868 122.820 -0.161 0.000 1.908 52 A HA -0.260 4.060 4.320 0.001 0.000 0.218 52 A C 2.159 179.846 177.584 0.172 0.000 1.181 52 A CA 1.992 54.055 52.037 0.045 0.000 0.627 52 A CB -0.750 18.293 19.000 0.072 0.000 0.818 52 A HN 0.664 nan 8.150 nan 0.000 0.445 53 E N -0.202 120.076 120.200 0.130 0.000 2.077 53 E HA -0.132 4.218 4.350 0.001 0.000 0.193 53 E C 2.344 179.102 176.600 0.263 0.000 0.989 53 E CA 1.428 58.000 56.400 0.288 0.000 0.800 53 E CB -0.173 29.678 29.700 0.252 0.000 0.746 53 E HN 0.621 nan 8.360 nan 0.000 0.452 54 S N 0.008 115.770 115.700 0.103 0.000 2.368 54 S HA -0.168 4.302 4.470 0.001 0.000 0.224 54 S C 1.788 176.420 174.600 0.053 0.000 1.029 54 S CA 1.214 59.441 58.200 0.044 0.000 0.988 54 S CB -0.335 62.836 63.200 -0.048 0.000 0.838 54 S HN 0.358 nan 8.310 nan 0.000 0.462 55 H N 0.420 119.470 119.070 -0.034 0.000 2.290 55 H HA -0.103 4.453 4.556 0.001 0.000 0.298 55 H C 0.585 175.924 175.328 0.019 0.000 1.087 55 H CA 1.775 57.802 56.048 -0.035 0.000 1.291 55 H CB -0.233 29.500 29.762 -0.048 0.000 1.369 55 H HN 0.372 nan 8.280 nan 0.000 0.492 56 Y N 0.175 120.625 120.300 0.250 0.000 2.718 56 Y HA 0.388 4.938 4.550 0.000 0.000 0.322 56 Y C 1.830 177.921 175.900 0.318 0.000 1.122 56 Y CA 0.107 58.388 58.100 0.301 0.000 1.348 56 Y CB -0.609 38.140 38.460 0.482 0.000 1.174 56 Y HN 0.390 nan 8.280 nan 0.000 0.523 57 A N 0.514 123.489 122.820 0.259 0.000 1.948 57 A HA -0.282 4.038 4.320 0.001 0.000 0.220 57 A C 2.181 179.759 177.584 -0.010 0.000 1.177 57 A CA 2.077 54.184 52.037 0.116 0.000 0.636 57 A CB -0.462 18.555 19.000 0.029 0.000 0.815 57 A HN 0.669 nan 8.150 nan 0.000 0.449 58 E N -1.320 118.836 120.200 -0.073 0.000 2.401 58 E HA -0.212 4.139 4.350 0.001 0.000 0.199 58 E C 0.661 177.133 176.600 -0.213 0.000 1.023 58 E CA 1.261 57.545 56.400 -0.194 0.000 0.859 58 E CB -0.375 29.146 29.700 -0.299 0.000 0.780 58 E HN 0.761 nan 8.360 nan 0.000 0.523 59 H N 0.866 119.999 119.070 0.104 0.000 2.592 59 H HA 0.148 4.704 4.556 0.001 0.000 0.279 59 H C 1.275 176.441 175.328 -0.270 0.000 1.089 59 H CA 0.548 56.614 56.048 0.030 0.000 1.150 59 H CB 0.443 30.365 29.762 0.267 0.000 1.575 59 H HN 0.347 nan 8.280 nan 0.000 0.547 60 K N 0.836 120.895 120.400 -0.569 0.000 2.173 60 K HA -0.204 4.116 4.320 0.001 0.000 0.207 60 K C 1.043 177.180 176.600 -0.771 0.000 1.046 60 K CA 1.614 57.043 56.287 -1.430 0.000 0.929 60 K CB 0.265 32.267 32.500 -0.830 0.000 0.720 60 K HN 0.055 nan 8.250 nan 0.000 0.453 61 E N 1.078 121.049 120.200 -0.381 0.000 2.005 61 E HA 0.006 4.356 4.350 0.001 0.000 0.191 61 E C 0.250 176.719 176.600 -0.218 0.000 0.987 61 E CA 0.450 56.710 56.400 -0.233 0.000 0.814 61 E CB -0.218 29.393 29.700 -0.149 0.000 0.772 61 E HN 0.052 nan 8.360 nan 0.000 0.453 62 R N 1.742 122.080 120.500 -0.269 0.000 2.457 62 R HA -0.106 4.235 4.340 0.001 0.000 0.274 62 R C -1.638 174.418 176.300 -0.406 0.000 0.935 62 R CA -0.173 55.659 56.100 -0.447 0.000 1.115 62 R CB -0.263 29.449 30.300 -0.981 0.000 0.860 62 R HN 0.184 nan 8.270 nan 0.000 0.426 63 P HA -0.169 nan 4.420 nan 0.000 0.222 63 P C 0.657 177.947 177.300 -0.018 0.000 1.147 63 P CA 1.363 64.413 63.100 -0.084 0.000 0.790 63 P CB -0.126 31.569 31.700 -0.009 0.000 0.780 64 F N -3.105 116.875 119.950 0.050 0.000 2.789 64 F HA 0.221 4.748 4.527 0.000 0.000 0.300 64 F C 1.904 177.727 175.800 0.039 0.000 1.132 64 F CA -0.984 57.023 58.000 0.012 0.000 1.404 64 F CB -1.711 37.256 39.000 -0.056 0.000 1.114 64 F HN -0.266 nan 8.300 nan 0.000 0.584 65 F N 2.433 122.268 119.950 -0.192 0.000 2.065 65 F HA -0.024 4.503 4.527 0.001 0.000 0.298 65 F C 2.390 178.237 175.800 0.078 0.000 1.112 65 F CA 1.779 59.759 58.000 -0.033 0.000 1.212 65 F CB -0.909 38.032 39.000 -0.098 0.000 0.975 65 F HN 0.101 nan 8.300 nan 0.000 0.476 66 G N -0.393 108.438 108.800 0.053 0.000 2.545 66 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 66 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 66 G C 1.944 176.808 174.900 -0.058 0.000 1.218 66 G CA 0.925 46.006 45.100 -0.031 0.000 0.787 66 G HN 0.675 nan 8.290 nan 0.000 0.571 67 G N 0.377 109.192 108.800 0.024 0.000 2.450 67 G HA2 -0.137 3.824 3.960 0.001 0.000 0.220 67 G HA3 -0.137 3.824 3.960 0.001 0.000 0.220 67 G C 1.757 176.701 174.900 0.073 0.000 1.130 67 G CA 1.129 46.259 45.100 0.049 0.000 0.760 67 G HN 0.409 nan 8.290 nan 0.000 0.557 68 L N 0.724 121.969 121.223 0.036 0.000 1.994 68 L HA -0.007 4.333 4.340 0.001 0.000 0.208 68 L C 2.973 179.883 176.870 0.066 0.000 1.071 68 L CA 1.449 56.318 54.840 0.047 0.000 0.745 68 L CB -0.687 41.335 42.059 -0.061 0.000 0.892 68 L HN 0.085 nan 8.230 nan 0.000 0.431 69 V N -0.632 119.213 119.914 -0.116 0.000 2.287 69 V HA -0.301 3.819 4.120 0.001 0.000 0.248 69 V C 2.543 178.635 176.094 -0.004 0.000 1.053 69 V CA 2.005 64.249 62.300 -0.094 0.000 1.027 69 V CB -0.798 30.832 31.823 -0.321 0.000 0.646 69 V HN 0.551 nan 8.190 nan 0.000 0.447 70 S N -0.407 115.295 115.700 0.004 0.000 2.399 70 S HA -0.160 4.310 4.470 0.001 0.000 0.231 70 S C 1.747 176.401 174.600 0.089 0.000 1.022 70 S CA 1.593 59.817 58.200 0.041 0.000 0.983 70 S CB -0.414 62.818 63.200 0.052 0.000 0.803 70 S HN 0.590 nan 8.310 nan 0.000 0.480 71 F N 1.924 121.882 119.950 0.014 0.000 2.128 71 F HA 0.171 4.698 4.527 0.000 0.000 0.295 71 F C 1.834 177.673 175.800 0.065 0.000 1.100 71 F CA 0.480 58.500 58.000 0.033 0.000 1.260 71 F CB -0.446 38.570 39.000 0.027 0.000 1.009 71 F HN 0.122 nan 8.300 nan 0.000 0.476 72 I N 0.131 120.634 120.570 -0.111 0.000 2.614 72 I HA -0.231 3.940 4.170 0.001 0.000 0.258 72 I C 1.804 177.848 176.117 -0.122 0.000 1.189 72 I CA 1.828 63.054 61.300 -0.124 0.000 1.462 72 I CB -0.308 37.809 38.000 0.196 0.000 1.092 72 I HN 0.376 nan 8.210 nan 0.000 0.442 73 T N -3.125 111.375 114.554 -0.090 0.000 3.107 73 T HA 0.055 4.405 4.350 0.001 0.000 0.249 73 T C 1.759 176.405 174.700 -0.090 0.000 1.096 73 T CA 0.462 62.518 62.100 -0.072 0.000 1.012 73 T CB -0.319 68.523 68.868 -0.043 0.000 0.977 73 T HN 0.429 nan 8.240 nan 0.000 0.527 74 S N 0.423 116.035 115.700 -0.146 0.000 2.481 74 S HA 0.432 4.902 4.470 0.001 0.000 0.231 74 S C 1.116 175.653 174.600 -0.106 0.000 0.996 74 S CA 0.176 58.310 58.200 -0.110 0.000 0.942 74 S CB -0.287 62.855 63.200 -0.097 0.000 0.768 74 S HN 0.915 nan 8.310 nan 0.000 0.520 75 G N 0.865 109.580 108.800 -0.142 0.000 2.548 75 G HA2 0.534 4.494 3.960 0.001 0.000 0.301 75 G HA3 0.534 4.494 3.960 0.001 0.000 0.301 75 G C -3.481 171.372 174.900 -0.079 0.000 1.349 75 G CA -1.180 43.864 45.100 -0.092 0.000 0.792 75 G HN 0.054 nan 8.290 nan 0.000 0.481 76 P HA 0.373 nan 4.420 nan 0.000 0.267 76 P C -0.636 176.648 177.300 -0.027 0.000 1.200 76 P CA 0.032 63.117 63.100 -0.026 0.000 0.772 76 P CB 1.614 33.305 31.700 -0.016 0.000 0.855 77 V N 2.858 122.775 119.914 0.005 0.000 2.789 77 V HA 0.292 4.412 4.120 0.001 0.000 0.311 77 V C 0.124 176.224 176.094 0.009 0.000 1.073 77 V CA -0.883 61.422 62.300 0.008 0.000 0.921 77 V CB 2.469 34.333 31.823 0.067 0.000 1.009 77 V HN 0.486 nan 8.190 nan 0.000 0.426 78 V N 1.949 121.846 119.914 -0.028 0.000 2.328 78 V HA 0.938 5.059 4.120 0.001 0.000 0.278 78 V C 0.207 176.245 176.094 -0.093 0.000 1.021 78 V CA -0.543 61.742 62.300 -0.025 0.000 0.838 78 V CB 0.990 32.804 31.823 -0.015 0.000 0.999 78 V HN 1.053 nan 8.190 nan 0.000 0.447 79 A N 7.255 130.049 122.820 -0.043 0.000 2.309 79 A HA 0.939 5.259 4.320 0.001 0.000 0.298 79 A C -0.154 177.492 177.584 0.104 0.000 1.165 79 A CA -0.575 51.418 52.037 -0.073 0.000 0.821 79 A CB 0.644 19.725 19.000 0.135 0.000 1.102 79 A HN 1.031 nan 8.150 nan 0.000 0.500 80 M N 1.788 121.282 119.600 -0.177 0.000 2.531 80 M HA 0.523 5.003 4.480 0.001 0.000 0.286 80 M C -1.420 174.657 176.300 -0.371 0.000 1.232 80 M CA -0.706 54.457 55.300 -0.229 0.000 0.877 80 M CB 2.501 34.933 32.600 -0.280 0.000 1.726 80 M HN 0.252 nan 8.290 nan 0.000 0.463 81 V N 1.747 121.357 119.914 -0.506 0.000 2.531 81 V HA 0.593 4.713 4.120 0.001 0.000 0.301 81 V C -1.436 174.369 176.094 -0.482 0.000 1.034 81 V CA -0.483 61.572 62.300 -0.408 0.000 0.865 81 V CB 1.822 33.372 31.823 -0.456 0.000 0.995 81 V HN 0.634 nan 8.190 nan 0.000 0.424 82 F N 2.313 122.101 119.950 -0.269 0.000 2.508 82 F HA 0.608 5.136 4.527 0.000 0.000 0.325 82 F C 0.230 175.902 175.800 -0.213 0.000 1.090 82 F CA -0.495 57.369 58.000 -0.227 0.000 0.945 82 F CB 2.039 40.846 39.000 -0.321 0.000 1.156 82 F HN 0.522 nan 8.300 nan 0.000 0.463 83 E N 1.657 121.931 120.200 0.124 0.000 2.238 83 E HA 0.747 5.097 4.350 0.001 0.000 0.267 83 E C -0.617 176.118 176.600 0.225 0.000 0.887 83 E CA -0.675 55.771 56.400 0.077 0.000 0.769 83 E CB 2.007 31.738 29.700 0.053 0.000 1.187 83 E HN 0.859 nan 8.360 nan 0.000 0.416 84 G N 2.742 111.653 108.800 0.184 0.000 2.328 84 G HA2 0.033 3.993 3.960 0.001 0.000 0.299 84 G HA3 0.033 3.993 3.960 0.001 0.000 0.299 84 G C -1.498 173.594 174.900 0.320 0.000 1.435 84 G CA -1.024 44.349 45.100 0.454 0.000 0.865 84 G HN 0.489 nan 8.290 nan 0.000 0.601 85 K N 0.196 120.850 120.400 0.423 0.000 2.447 85 K HA 0.410 4.730 4.320 0.001 0.000 0.281 85 K C 1.331 178.107 176.600 0.293 0.000 1.031 85 K CA 1.090 57.542 56.287 0.274 0.000 1.019 85 K CB 0.047 32.744 32.500 0.329 0.000 0.918 85 K HN 2.097 nan 8.250 nan 0.000 0.476 86 G N 2.997 111.887 108.800 0.149 0.000 2.283 86 G HA2 -0.274 3.686 3.960 0.001 0.000 0.280 86 G HA3 -0.274 3.686 3.960 0.001 0.000 0.280 86 G C 0.574 175.519 174.900 0.075 0.000 1.029 86 G CA 0.440 45.609 45.100 0.114 0.000 0.840 86 G HN 0.579 nan 8.290 nan 0.000 0.505 87 V N -0.732 119.132 119.914 -0.085 0.000 2.594 87 V HA -0.139 3.981 4.120 0.001 0.000 0.253 87 V C 2.670 178.594 176.094 -0.284 0.000 1.069 87 V CA 2.569 64.567 62.300 -0.504 0.000 1.082 87 V CB -0.045 31.281 31.823 -0.828 0.000 0.680 87 V HN 0.401 nan 8.190 nan 0.000 0.469 88 V N 0.468 120.305 119.914 -0.128 0.000 2.270 88 V HA -0.178 3.942 4.120 0.001 0.000 0.245 88 V C 2.800 178.883 176.094 -0.018 0.000 1.043 88 V CA 2.211 64.470 62.300 -0.069 0.000 1.014 88 V CB -1.139 30.669 31.823 -0.024 0.000 0.645 88 V HN 0.629 nan 8.190 nan 0.000 0.447 89 A N -0.983 121.846 122.820 0.015 0.000 1.930 89 A HA -0.200 4.121 4.320 0.001 0.000 0.217 89 A C 2.540 180.166 177.584 0.071 0.000 1.175 89 A CA 2.077 54.141 52.037 0.045 0.000 0.627 89 A CB -0.705 18.326 19.000 0.052 0.000 0.815 89 A HN 0.473 nan 8.150 nan 0.000 0.443 90 S N -0.238 115.520 115.700 0.098 0.000 2.356 90 S HA -0.051 4.420 4.470 0.001 0.000 0.223 90 S C 2.215 176.930 174.600 0.193 0.000 1.032 90 S CA 1.585 59.893 58.200 0.180 0.000 1.005 90 S CB -0.498 62.925 63.200 0.372 0.000 0.867 90 S HN 0.826 nan 8.310 nan 0.000 0.449 91 A N 2.108 125.014 122.820 0.143 0.000 1.978 91 A HA -0.084 4.236 4.320 0.001 0.000 0.220 91 A C 2.243 179.933 177.584 0.177 0.000 1.170 91 A CA 1.207 53.383 52.037 0.232 0.000 0.636 91 A CB -0.535 18.421 19.000 -0.075 0.000 0.810 91 A HN 0.457 nan 8.150 nan 0.000 0.448 92 R N -1.073 119.486 120.500 0.097 0.000 2.075 92 R HA -0.048 4.292 4.340 0.001 0.000 0.232 92 R C 2.041 178.393 176.300 0.087 0.000 1.126 92 R CA 1.219 57.372 56.100 0.088 0.000 0.963 92 R CB -1.349 28.993 30.300 0.069 0.000 0.858 92 R HN 0.518 nan 8.270 nan 0.000 0.435 93 L N 1.003 122.275 121.223 0.082 0.000 2.042 93 L HA -0.095 4.245 4.340 0.001 0.000 0.210 93 L C 2.204 179.105 176.870 0.052 0.000 1.076 93 L CA 1.682 56.559 54.840 0.061 0.000 0.749 93 L CB -0.392 41.703 42.059 0.060 0.000 0.893 93 L HN 0.114 nan 8.230 nan 0.000 0.432 94 M N -1.662 117.983 119.600 0.074 0.000 2.296 94 M HA -0.164 4.317 4.480 0.001 0.000 0.265 94 M C 2.095 178.416 176.300 0.036 0.000 1.064 94 M CA 1.460 56.771 55.300 0.019 0.000 1.109 94 M CB -0.207 32.371 32.600 -0.037 0.000 1.396 94 M HN 0.255 nan 8.290 nan 0.000 0.430 95 I N -0.605 120.025 120.570 0.100 0.000 2.333 95 I HA -0.001 4.169 4.170 0.001 0.000 0.246 95 I C 1.446 177.602 176.117 0.065 0.000 1.106 95 I CA 0.944 62.307 61.300 0.106 0.000 1.411 95 I CB -0.197 37.878 38.000 0.126 0.000 1.082 95 I HN 0.491 nan 8.210 nan 0.000 0.420 96 G N 0.313 109.143 108.800 0.051 0.000 2.358 96 G HA2 -0.105 3.855 3.960 0.001 0.000 0.198 96 G HA3 -0.105 3.855 3.960 0.001 0.000 0.198 96 G C -0.560 174.362 174.900 0.036 0.000 1.220 96 G CA -0.272 44.846 45.100 0.031 0.000 1.187 96 G HN 0.336 nan 8.290 nan 0.000 0.544 97 V N -2.852 117.078 119.914 0.027 0.000 3.158 97 V HA 0.836 4.956 4.120 0.001 0.000 0.315 97 V C 1.598 177.705 176.094 0.021 0.000 1.148 97 V CA 0.773 63.089 62.300 0.026 0.000 1.042 97 V CB 0.828 32.660 31.823 0.016 0.000 1.101 97 V HN 1.358 nan 8.190 nan 0.000 0.448 98 T N 0.594 115.157 114.554 0.015 0.000 2.653 98 T HA -0.217 4.133 4.350 0.001 0.000 0.268 98 T C 0.920 175.603 174.700 -0.028 0.000 1.035 98 T CA 2.393 64.488 62.100 -0.009 0.000 1.154 98 T CB -0.575 68.271 68.868 -0.038 0.000 0.862 98 T HN 0.851 nan 8.240 nan 0.000 0.441 99 N N 1.911 120.595 118.700 -0.026 0.000 2.406 99 N HA 0.101 4.841 4.740 0.001 0.000 0.251 99 N C -2.275 173.225 175.510 -0.017 0.000 1.069 99 N CA -1.889 51.142 53.050 -0.031 0.000 0.947 99 N CB 1.562 40.030 38.487 -0.030 0.000 1.111 99 N HN -0.052 nan 8.380 nan 0.000 0.497 100 P HA -0.131 nan 4.420 nan 0.000 0.219 100 P C 1.000 178.293 177.300 -0.012 0.000 1.146 100 P CA 0.946 64.045 63.100 -0.003 0.000 0.808 100 P CB 0.283 31.988 31.700 0.007 0.000 0.779 101 L N -1.563 119.650 121.223 -0.017 0.000 2.201 101 L HA -0.064 4.276 4.340 0.001 0.000 0.212 101 L C 2.114 178.972 176.870 -0.019 0.000 1.105 101 L CA 1.205 56.034 54.840 -0.019 0.000 0.775 101 L CB -0.730 41.318 42.059 -0.019 0.000 0.913 101 L HN -0.035 nan 8.230 nan 0.000 0.440 102 A N -1.433 121.377 122.820 -0.017 0.000 2.308 102 A HA 0.155 4.476 4.320 0.001 0.000 0.217 102 A C 1.052 178.628 177.584 -0.014 0.000 1.216 102 A CA -0.087 51.942 52.037 -0.014 0.000 0.864 102 A CB 0.020 19.013 19.000 -0.011 0.000 0.902 102 A HN 0.220 nan 8.150 nan 0.000 0.499 103 S N 0.983 116.674 115.700 -0.015 0.000 2.548 103 S HA 0.522 4.992 4.470 0.001 0.000 0.277 103 S C 0.547 175.130 174.600 -0.029 0.000 1.315 103 S CA -0.129 58.062 58.200 -0.015 0.000 1.050 103 S CB 1.109 64.304 63.200 -0.009 0.000 0.918 103 S HN 0.649 nan 8.310 nan 0.000 0.497 104 A N 5.058 127.861 122.820 -0.029 0.000 2.462 104 A HA 0.448 4.768 4.320 0.001 0.000 0.243 104 A C -2.277 175.271 177.584 -0.061 0.000 1.076 104 A CA -1.277 50.736 52.037 -0.039 0.000 0.773 104 A CB -0.473 18.508 19.000 -0.031 0.000 1.010 104 A HN 0.492 nan 8.150 nan 0.000 0.493 105 P HA 0.254 nan 4.420 nan 0.000 0.266 105 P C 0.998 178.240 177.300 -0.097 0.000 1.195 105 P CA 1.480 64.521 63.100 -0.098 0.000 0.768 105 P CB 0.871 32.519 31.700 -0.086 0.000 0.838 106 G N 1.330 110.052 108.800 -0.129 0.000 2.284 106 G HA2 -0.210 3.750 3.960 0.001 0.000 0.216 106 G HA3 -0.210 3.750 3.960 0.001 0.000 0.216 106 G C 0.323 175.157 174.900 -0.111 0.000 1.009 106 G CA 0.263 45.295 45.100 -0.114 0.000 0.625 106 G HN 0.843 nan 8.290 nan 0.000 0.501 107 S N 0.214 115.856 115.700 -0.096 0.000 2.652 107 S HA 0.725 5.195 4.470 0.001 0.000 0.270 107 S C 1.532 176.091 174.600 -0.069 0.000 1.243 107 S CA -0.127 58.035 58.200 -0.063 0.000 0.999 107 S CB 1.709 64.891 63.200 -0.031 0.000 0.973 107 S HN 0.339 nan 8.310 nan 0.000 0.544 108 I N 0.893 121.470 120.570 0.011 0.000 2.202 108 I HA -0.145 4.026 4.170 0.001 0.000 0.242 108 I C 2.935 179.140 176.117 0.147 0.000 1.091 108 I CA 1.251 62.632 61.300 0.135 0.000 1.368 108 I CB -0.294 37.820 38.000 0.191 0.000 1.058 108 I HN 0.686 nan 8.210 nan 0.000 0.410 109 R N 0.500 121.056 120.500 0.093 0.000 2.092 109 R HA -0.077 4.263 4.340 0.001 0.000 0.231 109 R C 2.398 178.703 176.300 0.008 0.000 1.119 109 R CA 1.317 57.463 56.100 0.077 0.000 0.970 109 R CB -0.667 29.667 30.300 0.057 0.000 0.864 109 R HN 0.445 nan 8.270 nan 0.000 0.440 110 G N 0.978 109.755 108.800 -0.040 0.000 2.432 110 G HA2 -0.231 3.729 3.960 0.001 0.000 0.219 110 G HA3 -0.231 3.729 3.960 0.001 0.000 0.219 110 G C 0.836 175.642 174.900 -0.157 0.000 1.135 110 G CA 0.860 45.913 45.100 -0.079 0.000 0.767 110 G HN 0.214 nan 8.290 nan 0.000 0.550 111 D N -0.408 119.814 120.400 -0.296 0.000 2.249 111 D HA 0.074 4.714 4.640 0.001 0.000 0.205 111 D C 1.293 177.194 176.300 -0.665 0.000 0.962 111 D CA 0.503 54.149 54.000 -0.591 0.000 0.860 111 D CB 0.047 40.225 40.800 -1.036 0.000 0.955 111 D HN 0.402 nan 8.370 nan 0.000 0.505 112 F N -0.244 119.702 119.950 -0.006 0.000 2.767 112 F HA 0.371 4.898 4.527 0.000 0.000 0.323 112 F C 1.262 177.062 175.800 0.001 0.000 1.091 112 F CA -0.430 57.570 58.000 -0.000 0.000 1.192 112 F CB 0.760 39.764 39.000 0.006 0.000 1.056 112 F HN -0.222 nan 8.300 nan 0.000 0.571 113 G N -0.130 108.754 108.800 0.140 0.000 2.569 113 G HA2 0.533 4.494 3.960 0.001 0.000 0.300 113 G HA3 0.533 4.494 3.960 0.001 0.000 0.300 113 G C 0.025 174.944 174.900 0.032 0.000 1.269 113 G CA -0.054 45.097 45.100 0.085 0.000 0.959 113 G HN -0.008 nan 8.290 nan 0.000 0.478 114 V N -3.447 116.476 119.914 0.014 0.000 3.408 114 V HA 0.349 4.470 4.120 0.001 0.000 0.263 114 V C -0.171 175.909 176.094 -0.023 0.000 1.503 114 V CA 0.469 62.765 62.300 -0.005 0.000 1.046 114 V CB 0.876 32.697 31.823 -0.005 0.000 0.851 114 V HN 0.488 nan 8.190 nan 0.000 0.435 115 D N 0.150 120.530 120.400 -0.033 0.000 2.362 115 D HA 0.458 5.098 4.640 0.001 0.000 0.247 115 D C 0.991 177.244 176.300 -0.079 0.000 1.050 115 D CA -0.176 53.787 54.000 -0.062 0.000 0.839 115 D CB 2.640 43.393 40.800 -0.079 0.000 1.283 115 D HN -0.112 nan 8.370 nan 0.000 0.477 116 V N 3.344 123.200 119.914 -0.096 0.000 2.469 116 V HA -0.119 4.001 4.120 0.001 0.000 0.251 116 V C 2.127 178.126 176.094 -0.159 0.000 1.064 116 V CA 2.323 64.549 62.300 -0.124 0.000 1.066 116 V CB -0.300 31.428 31.823 -0.157 0.000 0.667 116 V HN 0.751 nan 8.190 nan 0.000 0.461 117 G N -0.805 107.883 108.800 -0.186 0.000 2.985 117 G HA2 -0.018 3.942 3.960 0.001 0.000 0.209 117 G HA3 -0.018 3.942 3.960 0.001 0.000 0.209 117 G C 0.922 175.620 174.900 -0.337 0.000 1.165 117 G CA -0.167 44.782 45.100 -0.253 0.000 0.776 117 G HN 0.340 nan 8.290 nan 0.000 0.541 118 R N 1.056 121.426 120.500 -0.217 0.000 2.782 118 R HA 0.112 4.452 4.340 0.001 0.000 0.293 118 R C -0.124 176.159 176.300 -0.029 0.000 1.333 118 R CA -0.338 55.660 56.100 -0.169 0.000 1.479 118 R CB 0.191 30.389 30.300 -0.170 0.000 1.306 118 R HN 0.371 nan 8.270 nan 0.000 0.654 119 N N 0.826 119.532 118.700 0.010 0.000 2.327 119 N HA 0.055 4.795 4.740 0.001 0.000 0.231 119 N C 0.847 176.416 175.510 0.097 0.000 1.130 119 N CA -0.310 52.768 53.050 0.047 0.000 0.845 119 N CB -0.167 38.334 38.487 0.024 0.000 1.073 119 N HN 0.405 nan 8.380 nan 0.000 0.496 120 I N -1.964 118.678 120.570 0.119 0.000 4.381 120 I HA -0.374 3.797 4.170 0.001 0.000 0.070 120 I C 0.339 176.520 176.117 0.107 0.000 0.586 120 I CA 1.871 63.240 61.300 0.116 0.000 1.055 120 I CB -0.935 37.130 38.000 0.109 0.000 0.943 120 I HN 0.410 nan 8.210 nan 0.000 0.171 121 I N -0.502 120.135 120.570 0.111 0.000 2.994 121 I HA 0.710 4.880 4.170 0.001 0.000 0.306 121 I C -0.250 175.932 176.117 0.108 0.000 1.195 121 I CA -0.247 61.104 61.300 0.084 0.000 1.001 121 I CB 2.266 40.319 38.000 0.087 0.000 1.244 121 I HN 0.082 nan 8.210 nan 0.000 0.437 122 G N 2.797 111.642 108.800 0.076 0.000 2.638 122 G HA2 0.730 4.691 3.960 0.001 0.000 0.302 122 G HA3 0.730 4.691 3.960 0.001 0.000 0.302 122 G C -1.334 173.598 174.900 0.052 0.000 1.365 122 G CA -0.658 44.533 45.100 0.152 0.000 0.987 122 G HN 0.927 nan 8.290 nan 0.000 0.495 123 G N -0.180 108.682 108.800 0.104 0.000 2.659 123 G HA2 0.530 4.490 3.960 0.001 0.000 0.296 123 G HA3 0.530 4.490 3.960 0.001 0.000 0.296 123 G C -0.234 174.737 174.900 0.119 0.000 1.369 123 G CA -0.430 44.692 45.100 0.036 0.000 0.937 123 G HN 0.758 nan 8.290 nan 0.000 0.485 124 S N 0.224 115.995 115.700 0.118 0.000 2.552 124 S HA 0.105 4.575 4.470 0.001 0.000 0.289 124 S C 0.943 175.594 174.600 0.085 0.000 1.304 124 S CA 0.487 58.764 58.200 0.127 0.000 1.063 124 S CB 1.074 64.345 63.200 0.120 0.000 0.848 124 S HN 0.788 nan 8.310 nan 0.000 0.499 125 D N 0.051 120.503 120.400 0.087 0.000 2.339 125 D HA 0.092 4.733 4.640 0.001 0.000 0.217 125 D C 0.407 176.739 176.300 0.054 0.000 1.050 125 D CA -0.064 53.981 54.000 0.075 0.000 0.856 125 D CB 0.039 40.894 40.800 0.092 0.000 0.922 125 D HN 0.401 nan 8.370 nan 0.000 0.518 126 S N -2.132 113.595 115.700 0.045 0.000 2.587 126 S HA 0.300 4.770 4.470 0.001 0.000 0.269 126 S C 0.522 175.138 174.600 0.027 0.000 1.154 126 S CA -0.574 57.646 58.200 0.033 0.000 0.824 126 S CB 1.313 64.530 63.200 0.030 0.000 1.118 126 S HN -0.192 nan 8.310 nan 0.000 0.462 127 V N 1.545 121.470 119.914 0.020 0.000 2.332 127 V HA -0.154 3.966 4.120 0.001 0.000 0.248 127 V C 2.494 178.599 176.094 0.019 0.000 1.055 127 V CA 2.602 64.911 62.300 0.015 0.000 1.038 127 V CB -1.237 30.592 31.823 0.010 0.000 0.651 127 V HN 0.917 nan 8.190 nan 0.000 0.450 128 E N 0.400 120.610 120.200 0.017 0.000 2.038 128 E HA -0.184 4.167 4.350 0.001 0.000 0.195 128 E C 2.447 179.057 176.600 0.016 0.000 1.000 128 E CA 1.877 58.286 56.400 0.014 0.000 0.803 128 E CB -0.696 29.011 29.700 0.010 0.000 0.750 128 E HN 0.504 nan 8.360 nan 0.000 0.448 129 S N 0.188 115.900 115.700 0.020 0.000 2.383 129 S HA -0.122 4.348 4.470 0.001 0.000 0.227 129 S C 1.996 176.623 174.600 0.044 0.000 1.026 129 S CA 0.881 59.093 58.200 0.020 0.000 0.981 129 S CB -0.378 62.835 63.200 0.022 0.000 0.818 129 S HN 0.418 nan 8.310 nan 0.000 0.472 130 A N 3.063 125.917 122.820 0.057 0.000 1.865 130 A HA -0.194 4.126 4.320 0.001 0.000 0.217 130 A C 1.936 179.565 177.584 0.076 0.000 1.191 130 A CA 1.742 53.829 52.037 0.085 0.000 0.623 130 A CB -0.828 18.204 19.000 0.053 0.000 0.826 130 A HN 0.472 nan 8.150 nan 0.000 0.444 131 N N -0.460 118.267 118.700 0.045 0.000 2.104 131 N HA -0.189 4.551 4.740 0.001 0.000 0.190 131 N C 1.871 177.405 175.510 0.039 0.000 1.024 131 N CA 1.545 54.618 53.050 0.038 0.000 0.853 131 N CB -0.535 37.965 38.487 0.022 0.000 1.008 131 N HN 0.657 nan 8.380 nan 0.000 0.424 132 R N 1.425 121.943 120.500 0.029 0.000 2.073 132 R HA -0.084 4.256 4.340 0.001 0.000 0.234 132 R C 1.630 177.947 176.300 0.029 0.000 1.134 132 R CA 1.425 57.536 56.100 0.018 0.000 0.952 132 R CB -0.023 30.277 30.300 0.001 0.000 0.850 132 R HN 0.285 nan 8.270 nan 0.000 0.433 133 E N 0.352 120.577 120.200 0.040 0.000 2.106 133 E HA -0.158 4.193 4.350 0.001 0.000 0.192 133 E C 2.101 178.714 176.600 0.022 0.000 0.984 133 E CA 1.403 57.828 56.400 0.042 0.000 0.806 133 E CB -0.105 29.611 29.700 0.028 0.000 0.750 133 E HN 0.401 nan 8.360 nan 0.000 0.458 134 I N 1.302 121.924 120.570 0.087 0.000 2.127 134 I HA -0.314 3.856 4.170 0.001 0.000 0.241 134 I C 2.566 178.799 176.117 0.193 0.000 1.075 134 I CA 1.131 62.540 61.300 0.181 0.000 1.334 134 I CB -0.386 37.695 38.000 0.134 0.000 1.040 134 I HN 0.107 nan 8.210 nan 0.000 0.405 135 A N 0.468 123.354 122.820 0.109 0.000 1.978 135 A HA -0.206 4.115 4.320 0.001 0.000 0.220 135 A C 2.385 180.002 177.584 0.055 0.000 1.170 135 A CA 1.462 53.547 52.037 0.079 0.000 0.636 135 A CB -0.768 18.255 19.000 0.039 0.000 0.810 135 A HN 0.466 nan 8.150 nan 0.000 0.448 136 L N -2.287 118.958 121.223 0.035 0.000 2.044 136 L HA -0.147 4.193 4.340 0.001 0.000 0.205 136 L C 2.369 179.146 176.870 -0.154 0.000 1.075 136 L CA 1.512 56.308 54.840 -0.074 0.000 0.747 136 L CB -0.227 41.771 42.059 -0.101 0.000 0.903 136 L HN 0.666 nan 8.230 nan 0.000 0.435 137 W N -1.220 119.945 121.300 -0.225 0.000 2.640 137 W HA 0.066 4.726 4.660 0.000 0.000 0.268 137 W C 0.259 176.527 176.519 -0.419 0.000 1.263 137 W CA -0.301 56.846 57.345 -0.330 0.000 1.344 137 W CB 0.034 29.226 29.460 -0.447 0.000 1.093 137 W HN -0.121 nan 8.180 nan 0.000 0.603 138 F N 0.716 120.752 119.950 0.143 0.000 2.520 138 F HA 0.375 4.902 4.527 0.000 0.000 0.322 138 F C 0.445 176.269 175.800 0.040 0.000 1.103 138 F CA -1.598 56.458 58.000 0.093 0.000 0.926 138 F CB 1.194 40.253 39.000 0.098 0.000 1.154 138 F HN -0.546 nan 8.300 nan 0.000 0.453 139 K N 3.695 124.211 120.400 0.192 0.000 2.237 139 K HA 0.189 4.509 4.320 0.001 0.000 0.270 139 K C -1.843 174.839 176.600 0.136 0.000 1.015 139 K CA -1.315 55.040 56.287 0.114 0.000 0.949 139 K CB 0.834 33.374 32.500 0.067 0.000 0.976 139 K HN 0.239 nan 8.250 nan 0.000 0.472 140 P HA -0.251 nan 4.420 nan 0.000 0.216 140 P C 0.704 178.036 177.300 0.054 0.000 1.150 140 P CA 1.285 64.422 63.100 0.062 0.000 0.843 140 P CB 0.173 31.896 31.700 0.038 0.000 0.787 141 E N 0.163 120.395 120.200 0.053 0.000 2.472 141 E HA -0.171 4.179 4.350 0.001 0.000 0.200 141 E C 1.112 177.748 176.600 0.060 0.000 1.046 141 E CA 1.019 57.445 56.400 0.044 0.000 0.871 141 E CB -0.728 28.993 29.700 0.035 0.000 0.806 141 E HN 0.424 nan 8.360 nan 0.000 0.533 142 E N 0.556 120.820 120.200 0.106 0.000 2.442 142 E HA 0.171 4.522 4.350 0.001 0.000 0.195 142 E C 0.261 176.907 176.600 0.076 0.000 1.030 142 E CA -0.039 56.454 56.400 0.156 0.000 0.869 142 E CB 0.320 30.227 29.700 0.347 0.000 0.857 142 E HN 0.230 nan 8.360 nan 0.000 0.505 143 L N 1.924 123.156 121.223 0.014 0.000 2.295 143 L HA 0.331 4.671 4.340 0.001 0.000 0.285 143 L C 0.035 176.871 176.870 -0.056 0.000 1.035 143 L CA -0.733 54.056 54.840 -0.084 0.000 0.806 143 L CB 1.356 43.360 42.059 -0.093 0.000 1.214 143 L HN -0.044 nan 8.230 nan 0.000 0.426 144 L N 2.405 123.581 121.223 -0.078 0.000 2.483 144 L HA 0.071 4.412 4.340 0.001 0.000 0.276 144 L C 1.003 177.852 176.870 -0.036 0.000 1.213 144 L CA 0.281 55.092 54.840 -0.048 0.000 0.843 144 L CB 0.603 42.631 42.059 -0.052 0.000 1.107 144 L HN 0.746 nan 8.230 nan 0.000 0.487 145 T N -0.855 113.686 114.554 -0.020 0.000 2.978 145 T HA 0.051 4.401 4.350 0.001 0.000 0.248 145 T C 0.461 175.155 174.700 -0.009 0.000 1.018 145 T CA 0.138 62.229 62.100 -0.014 0.000 1.026 145 T CB 0.289 69.153 68.868 -0.008 0.000 1.032 145 T HN 0.349 nan 8.240 nan 0.000 0.485 146 E N 2.696 122.892 120.200 -0.007 0.000 1.993 146 E HA 0.364 4.714 4.350 0.001 0.000 0.271 146 E C -1.119 175.482 176.600 0.002 0.000 1.008 146 E CA -0.114 56.286 56.400 -0.001 0.000 0.814 146 E CB 1.092 30.792 29.700 0.001 0.000 1.098 146 E HN 0.110 nan 8.360 nan 0.000 0.407 147 V N 4.197 124.115 119.914 0.007 0.000 2.398 147 V HA 0.272 4.392 4.120 0.001 0.000 0.286 147 V C -0.169 175.947 176.094 0.037 0.000 1.026 147 V CA -0.841 61.470 62.300 0.020 0.000 0.868 147 V CB 1.370 33.206 31.823 0.021 0.000 0.982 147 V HN 0.365 nan 8.190 nan 0.000 0.443 148 K N 5.834 126.263 120.400 0.048 0.000 2.499 148 K HA 0.426 4.746 4.320 0.001 0.000 0.215 148 K C -2.368 174.284 176.600 0.087 0.000 1.041 148 K CA -1.319 55.003 56.287 0.059 0.000 1.031 148 K CB 0.378 32.904 32.500 0.042 0.000 1.479 148 K HN 0.473 nan 8.250 nan 0.000 0.518 149 P HA 0.009 nan 4.420 nan 0.000 0.271 149 P C -0.471 176.898 177.300 0.115 0.000 1.218 149 P CA -0.434 62.771 63.100 0.175 0.000 0.780 149 P CB 0.676 32.581 31.700 0.342 0.000 0.901 150 N N 3.440 122.180 118.700 0.066 0.000 2.447 150 N HA -0.019 4.721 4.740 0.001 0.000 0.263 150 N C -1.218 174.308 175.510 0.027 0.000 1.226 150 N CA -1.125 51.940 53.050 0.025 0.000 0.906 150 N CB 0.490 38.969 38.487 -0.013 0.000 1.060 150 N HN 0.266 nan 8.380 nan 0.000 0.468 151 P HA -0.073 nan 4.420 nan 0.000 0.234 151 P C -0.106 177.204 177.300 0.016 0.000 1.162 151 P CA 0.849 63.975 63.100 0.044 0.000 0.759 151 P CB 0.294 32.015 31.700 0.035 0.000 0.813 152 N N -0.834 117.852 118.700 -0.022 0.000 2.205 152 N HA 0.152 4.892 4.740 0.001 0.000 0.201 152 N C 1.507 176.952 175.510 -0.109 0.000 1.128 152 N CA 0.023 53.045 53.050 -0.048 0.000 0.867 152 N CB 0.330 38.789 38.487 -0.047 0.000 0.996 152 N HN 0.263 nan 8.380 nan 0.000 0.503 153 L N -0.475 120.637 121.223 -0.185 0.000 2.249 153 L HA 0.120 4.461 4.340 0.001 0.000 0.207 153 L C -0.226 176.303 176.870 -0.569 0.000 1.090 153 L CA 0.758 55.334 54.840 -0.440 0.000 0.802 153 L CB 0.082 41.743 42.059 -0.663 0.000 0.947 153 L HN 0.003 nan 8.230 nan 0.000 0.453 154 Y N -0.397 119.903 120.300 0.000 0.000 2.485 154 Y HA 0.331 4.882 4.550 0.001 0.000 0.345 154 Y C 0.417 176.321 175.900 0.006 0.000 0.998 154 Y CA -1.479 56.626 58.100 0.008 0.000 1.059 154 Y CB 0.957 39.428 38.460 0.019 0.000 1.234 154 Y HN -0.092 nan 8.280 nan 0.000 0.461 155 E N 0.000 120.315 120.200 0.191 0.000 2.725 155 E HA 0.000 4.350 4.350 0.001 0.000 0.291 155 E CA 0.000 56.463 56.400 0.105 0.000 0.976 155 E CB 0.000 29.748 29.700 0.080 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440