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 1bux_1_B DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV 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 0.000 176.067 176.094 -0.045 0.000 1.182 6 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 6 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 7 N N 3.794 122.419 118.700 -0.125 0.000 2.585 7 N HA 0.039 4.779 4.740 0.001 0.000 0.213 7 N C 0.374 175.794 175.510 -0.149 0.000 1.385 7 N CA 0.347 53.260 53.050 -0.228 0.000 0.871 7 N CB 0.043 38.069 38.487 -0.768 0.000 1.154 7 N HN 0.603 nan 8.380 nan 0.000 0.474 8 K N 0.138 120.497 120.400 -0.068 0.000 2.553 8 K HA 0.077 4.398 4.320 0.001 0.000 0.205 8 K C -0.001 176.584 176.600 -0.025 0.000 1.168 8 K CA -0.206 56.056 56.287 -0.043 0.000 1.043 8 K CB 0.910 33.380 32.500 -0.049 0.000 0.967 8 K HN 0.155 nan 8.250 nan 0.000 0.585 9 E N 1.288 121.477 120.200 -0.018 0.000 2.418 9 E HA 0.046 4.396 4.350 0.001 0.000 0.261 9 E C -0.664 175.911 176.600 -0.042 0.000 1.070 9 E CA 0.355 56.741 56.400 -0.024 0.000 0.931 9 E CB 0.654 30.343 29.700 -0.018 0.000 0.954 9 E HN 0.108 nan 8.360 nan 0.000 0.439 10 R N 1.273 121.745 120.500 -0.046 0.000 2.867 10 R HA 0.480 4.821 4.340 0.001 0.000 0.268 10 R C -0.915 175.350 176.300 -0.057 0.000 1.014 10 R CA -0.808 55.256 56.100 -0.061 0.000 0.946 10 R CB 2.303 32.574 30.300 -0.049 0.000 1.208 10 R HN 0.450 nan 8.270 nan 0.000 0.477 11 T N 0.539 115.051 114.554 -0.069 0.000 2.900 11 T HA 0.479 4.830 4.350 0.001 0.000 0.303 11 T C -1.826 172.880 174.700 0.010 0.000 1.142 11 T CA -0.571 61.507 62.100 -0.036 0.000 1.007 11 T CB 1.007 69.806 68.868 -0.115 0.000 1.156 11 T HN 0.369 nan 8.240 nan 0.000 0.490 12 F N 4.805 124.718 119.950 -0.060 0.000 2.415 12 F HA 0.756 5.283 4.527 0.001 0.000 0.348 12 F C -1.339 174.431 175.800 -0.050 0.000 1.119 12 F CA -0.759 57.217 58.000 -0.040 0.000 1.069 12 F CB 0.488 39.514 39.000 0.042 0.000 1.124 12 F HN 0.397 nan 8.300 nan 0.000 0.472 13 L N 5.488 126.162 121.223 -0.916 0.000 2.341 13 L HA 0.897 5.238 4.340 0.001 0.000 0.267 13 L C -0.917 175.325 176.870 -1.047 0.000 1.009 13 L CA -1.301 53.117 54.840 -0.704 0.000 0.819 13 L CB 2.066 43.871 42.059 -0.423 0.000 1.323 13 L HN 0.761 nan 8.230 nan 0.000 0.425 14 A N 1.842 124.319 122.820 -0.571 0.000 2.466 14 A HA 0.566 4.886 4.320 0.001 0.000 0.284 14 A C -1.114 176.370 177.584 -0.168 0.000 1.049 14 A CA -0.400 51.352 52.037 -0.475 0.000 0.760 14 A CB 1.451 20.119 19.000 -0.553 0.000 1.274 14 A HN 0.306 nan 8.150 nan 0.000 0.412 15 V N 4.637 124.479 119.914 -0.120 0.000 2.415 15 V HA 0.097 4.217 4.120 0.001 0.000 0.267 15 V C 0.677 176.753 176.094 -0.030 0.000 1.042 15 V CA 0.056 62.335 62.300 -0.035 0.000 1.000 15 V CB 0.364 32.173 31.823 -0.024 0.000 1.015 15 V HN 0.854 nan 8.190 nan 0.000 0.478 16 K N 6.061 126.471 120.400 0.017 0.000 2.187 16 K HA 0.164 4.485 4.320 0.001 0.000 0.247 16 K C -1.509 175.055 176.600 -0.061 0.000 1.019 16 K CA -1.326 54.959 56.287 -0.004 0.000 0.893 16 K CB 0.177 32.745 32.500 0.112 0.000 1.025 16 K HN 0.248 nan 8.250 nan 0.000 0.500 17 P HA -0.261 nan 4.420 nan 0.000 0.218 17 P C 0.653 177.924 177.300 -0.049 0.000 1.150 17 P CA 1.624 64.586 63.100 -0.230 0.000 0.841 17 P CB 0.066 31.432 31.700 -0.557 0.000 0.784 18 D N -1.613 118.855 120.400 0.114 0.000 2.162 18 D HA -0.055 4.585 4.640 0.001 0.000 0.203 18 D C 2.180 178.531 176.300 0.084 0.000 0.967 18 D CA 1.512 55.633 54.000 0.201 0.000 0.840 18 D CB -1.419 39.596 40.800 0.359 0.000 0.972 18 D HN 0.144 nan 8.370 nan 0.000 0.482 19 G N 1.129 109.965 108.800 0.060 0.000 2.404 19 G HA2 -0.150 3.811 3.960 0.001 0.000 0.215 19 G HA3 -0.150 3.811 3.960 0.001 0.000 0.215 19 G C 1.915 176.799 174.900 -0.026 0.000 1.174 19 G CA 1.082 46.182 45.100 0.001 0.000 0.780 19 G HN 0.264 nan 8.290 nan 0.000 0.537 20 V N 1.619 121.522 119.914 -0.018 0.000 2.295 20 V HA -0.143 3.978 4.120 0.001 0.000 0.246 20 V C 3.310 179.390 176.094 -0.022 0.000 1.049 20 V CA 2.118 64.403 62.300 -0.026 0.000 1.024 20 V CB -0.850 30.953 31.823 -0.032 0.000 0.648 20 V HN 0.459 nan 8.190 nan 0.000 0.447 21 A N -0.384 122.431 122.820 -0.009 0.000 1.968 21 A HA -0.139 4.182 4.320 0.001 0.000 0.217 21 A C 2.295 179.876 177.584 -0.005 0.000 1.169 21 A CA 1.235 53.272 52.037 -0.000 0.000 0.638 21 A CB -0.416 18.597 19.000 0.021 0.000 0.812 21 A HN 0.504 nan 8.150 nan 0.000 0.446 22 R N -1.196 119.296 120.500 -0.013 0.000 2.313 22 R HA 0.164 4.505 4.340 0.001 0.000 0.199 22 R C 0.996 177.257 176.300 -0.065 0.000 0.958 22 R CA 0.491 56.572 56.100 -0.032 0.000 1.047 22 R CB -0.113 30.165 30.300 -0.037 0.000 0.955 22 R HN 0.657 nan 8.270 nan 0.000 0.481 23 G N 1.227 109.989 108.800 -0.063 0.000 2.212 23 G HA2 -0.230 3.731 3.960 0.001 0.000 0.255 23 G HA3 -0.230 3.731 3.960 0.001 0.000 0.255 23 G C 0.297 175.125 174.900 -0.119 0.000 1.062 23 G CA -0.202 44.856 45.100 -0.071 0.000 0.815 23 G HN 0.298 nan 8.290 nan 0.000 0.497 24 L N -0.349 120.782 121.223 -0.152 0.000 2.667 24 L HA 0.165 4.505 4.340 0.001 0.000 0.232 24 L C 2.478 179.281 176.870 -0.112 0.000 1.138 24 L CA -0.211 54.492 54.840 -0.227 0.000 0.921 24 L CB 0.196 42.042 42.059 -0.354 0.000 1.180 24 L HN 0.215 nan 8.230 nan 0.000 0.487 25 V N 0.919 120.798 119.914 -0.058 0.000 2.220 25 V HA -0.242 3.879 4.120 0.001 0.000 0.246 25 V C 2.659 178.764 176.094 0.017 0.000 1.049 25 V CA 2.444 64.738 62.300 -0.010 0.000 1.003 25 V CB -1.095 30.724 31.823 -0.006 0.000 0.634 25 V HN 0.586 nan 8.190 nan 0.000 0.444 26 G N -0.508 108.297 108.800 0.008 0.000 2.469 26 G HA2 -0.352 3.608 3.960 0.001 0.000 0.219 26 G HA3 -0.352 3.608 3.960 0.001 0.000 0.219 26 G C 1.508 176.430 174.900 0.038 0.000 1.150 26 G CA 1.258 46.375 45.100 0.029 0.000 0.763 26 G HN 0.568 nan 8.290 nan 0.000 0.561 27 E N 0.645 120.850 120.200 0.009 0.000 2.051 27 E HA -0.075 4.275 4.350 0.001 0.000 0.192 27 E C 2.423 179.059 176.600 0.060 0.000 0.991 27 E CA 0.931 57.349 56.400 0.030 0.000 0.799 27 E CB -0.412 29.285 29.700 -0.004 0.000 0.748 27 E HN 0.505 nan 8.360 nan 0.000 0.449 28 I N 0.281 120.890 120.570 0.065 0.000 2.179 28 I HA -0.250 3.921 4.170 0.001 0.000 0.242 28 I C 2.297 178.549 176.117 0.224 0.000 1.088 28 I CA 1.065 62.446 61.300 0.135 0.000 1.357 28 I CB -0.249 37.840 38.000 0.147 0.000 1.051 28 I HN 0.178 nan 8.210 nan 0.000 0.409 29 I N 0.656 121.360 120.570 0.224 0.000 2.226 29 I HA -0.276 3.895 4.170 0.001 0.000 0.245 29 I C 2.803 179.055 176.117 0.225 0.000 1.100 29 I CA 1.265 62.763 61.300 0.329 0.000 1.374 29 I CB -0.592 37.572 38.000 0.274 0.000 1.057 29 I HN 0.181 nan 8.210 nan 0.000 0.413 30 A N 1.073 123.964 122.820 0.118 0.000 1.940 30 A HA -0.219 4.101 4.320 0.001 0.000 0.219 30 A C 2.402 179.974 177.584 -0.021 0.000 1.176 30 A CA 1.518 53.588 52.037 0.054 0.000 0.631 30 A CB -0.607 18.415 19.000 0.036 0.000 0.814 30 A HN 0.329 nan 8.150 nan 0.000 0.446 31 R N -1.902 118.552 120.500 -0.078 0.000 2.091 31 R HA -0.192 4.149 4.340 0.001 0.000 0.238 31 R C 1.967 178.049 176.300 -0.364 0.000 1.136 31 R CA 1.984 57.944 56.100 -0.233 0.000 0.959 31 R CB -0.489 29.619 30.300 -0.320 0.000 0.856 31 R HN 0.692 nan 8.270 nan 0.000 0.437 32 Y N 0.574 120.764 120.300 -0.185 0.000 2.286 32 Y HA -0.060 4.490 4.550 0.001 0.000 0.293 32 Y C 2.226 177.953 175.900 -0.289 0.000 1.124 32 Y CA 0.869 58.763 58.100 -0.344 0.000 1.178 32 Y CB -0.132 37.772 38.460 -0.926 0.000 1.010 32 Y HN 0.075 nan 8.280 nan 0.000 0.536 33 E N 0.365 120.556 120.200 -0.014 0.000 2.110 33 E HA -0.215 4.136 4.350 0.001 0.000 0.193 33 E C 1.931 178.506 176.600 -0.043 0.000 0.988 33 E CA 1.283 57.715 56.400 0.054 0.000 0.804 33 E CB -0.097 29.675 29.700 0.120 0.000 0.745 33 E HN 0.473 nan 8.360 nan 0.000 0.458 34 K N 0.666 121.014 120.400 -0.088 0.000 2.097 34 K HA -0.159 4.161 4.320 0.001 0.000 0.205 34 K C 2.121 178.607 176.600 -0.190 0.000 1.050 34 K CA 0.988 57.206 56.287 -0.116 0.000 0.938 34 K CB -0.049 32.385 32.500 -0.112 0.000 0.718 34 K HN -0.138 nan 8.250 nan 0.000 0.442 35 K N -0.140 120.097 120.400 -0.271 0.000 2.097 35 K HA -0.138 4.183 4.320 0.001 0.000 0.206 35 K C 1.181 177.450 176.600 -0.551 0.000 1.049 35 K CA 1.960 57.996 56.287 -0.419 0.000 0.933 35 K CB 0.033 32.229 32.500 -0.507 0.000 0.717 35 K HN 0.311 nan 8.250 nan 0.000 0.442 36 G N -2.317 106.184 108.800 -0.498 0.000 2.425 36 G HA2 -0.095 3.866 3.960 0.001 0.000 0.177 36 G HA3 -0.095 3.866 3.960 0.001 0.000 0.177 36 G C -0.334 174.437 174.900 -0.216 0.000 0.999 36 G CA -0.268 44.592 45.100 -0.401 0.000 0.723 36 G HN 0.085 nan 8.290 nan 0.000 0.491 37 F N 1.379 121.354 119.950 0.041 0.000 2.418 37 F HA 0.620 5.148 4.527 0.001 0.000 0.341 37 F C 0.867 176.834 175.800 0.278 0.000 1.120 37 F CA -1.142 56.940 58.000 0.137 0.000 1.232 37 F CB 1.351 40.377 39.000 0.044 0.000 1.175 37 F HN -0.076 nan 8.300 nan 0.000 0.569 38 V N 4.397 124.625 119.914 0.522 0.000 2.472 38 V HA 0.232 4.353 4.120 0.001 0.000 0.290 38 V C -0.214 176.062 176.094 0.302 0.000 1.037 38 V CA -0.932 61.587 62.300 0.365 0.000 0.908 38 V CB 1.599 33.547 31.823 0.208 0.000 0.985 38 V HN 0.522 nan 8.190 nan 0.000 0.454 39 L N 5.134 126.411 121.223 0.089 0.000 2.410 39 L HA 0.247 4.588 4.340 0.001 0.000 0.273 39 L C 0.647 177.371 176.870 -0.243 0.000 1.144 39 L CA 0.964 55.553 54.840 -0.419 0.000 0.863 39 L CB 1.274 43.130 42.059 -0.337 0.000 1.140 39 L HN 0.486 nan 8.230 nan 0.000 0.463 40 V N 3.885 123.605 119.914 -0.324 0.000 3.612 40 V HA 0.512 4.633 4.120 0.001 0.000 0.268 40 V C 0.680 176.609 176.094 -0.275 0.000 1.365 40 V CA 0.618 62.784 62.300 -0.224 0.000 1.044 40 V CB 0.576 32.290 31.823 -0.181 0.000 0.820 40 V HN 0.904 nan 8.190 nan 0.000 0.444 41 G N 0.192 108.752 108.800 -0.399 0.000 2.732 41 G HA2 0.610 4.571 3.960 0.001 0.000 0.296 41 G HA3 0.610 4.571 3.960 0.001 0.000 0.296 41 G C -2.348 172.362 174.900 -0.316 0.000 1.448 41 G CA -0.358 44.494 45.100 -0.414 0.000 0.911 41 G HN 0.074 nan 8.290 nan 0.000 0.528 42 L N 0.635 121.855 121.223 -0.005 0.000 2.591 42 L HA 0.917 5.258 4.340 0.001 0.000 0.257 42 L C -1.220 175.764 176.870 0.191 0.000 0.935 42 L CA -0.739 54.145 54.840 0.073 0.000 0.873 42 L CB 2.097 44.122 42.059 -0.057 0.000 1.397 42 L HN 1.033 nan 8.230 nan 0.000 0.414 43 K N 2.927 123.422 120.400 0.159 0.000 2.675 43 K HA 0.368 4.689 4.320 0.001 0.000 0.280 43 K C -2.156 174.468 176.600 0.040 0.000 0.993 43 K CA -0.885 55.454 56.287 0.088 0.000 0.863 43 K CB 1.233 33.782 32.500 0.082 0.000 1.438 43 K HN 0.708 nan 8.250 nan 0.000 0.389 44 Q N 3.219 123.032 119.800 0.022 0.000 2.316 44 Q HA 0.650 4.990 4.340 0.001 0.000 0.264 44 Q C -1.191 174.816 176.000 0.012 0.000 0.987 44 Q CA -0.885 54.925 55.803 0.013 0.000 0.852 44 Q CB 1.245 29.986 28.738 0.006 0.000 1.287 44 Q HN 0.669 nan 8.270 nan 0.000 0.448 45 L N -0.067 121.171 121.223 0.025 0.000 2.568 45 L HA 0.736 5.076 4.340 0.001 0.000 0.257 45 L C -1.458 175.428 176.870 0.027 0.000 1.024 45 L CA -1.203 53.648 54.840 0.020 0.000 0.854 45 L CB 1.701 43.772 42.059 0.021 0.000 1.460 45 L HN 0.261 nan 8.230 nan 0.000 0.409 46 V N 1.160 121.072 119.914 -0.005 0.000 2.350 46 V HA 0.428 4.548 4.120 0.001 0.000 0.276 46 V C -2.048 174.020 176.094 -0.043 0.000 1.028 46 V CA -1.405 60.883 62.300 -0.019 0.000 0.860 46 V CB 0.925 32.728 31.823 -0.034 0.000 0.990 46 V HN 0.674 nan 8.190 nan 0.000 0.453 47 P HA 0.154 nan 4.420 nan 0.000 0.266 47 P C 0.082 177.298 177.300 -0.140 0.000 1.195 47 P CA 0.150 63.160 63.100 -0.149 0.000 0.768 47 P CB 0.325 31.955 31.700 -0.117 0.000 0.838 48 T N -0.788 113.656 114.554 -0.183 0.000 2.928 48 T HA 0.230 4.581 4.350 0.001 0.000 0.284 48 T C 1.134 175.762 174.700 -0.121 0.000 1.008 48 T CA -0.852 61.170 62.100 -0.130 0.000 1.057 48 T CB 1.232 70.021 68.868 -0.131 0.000 1.018 48 T HN 0.255 nan 8.240 nan 0.000 0.493 49 K N 1.053 121.408 120.400 -0.076 0.000 2.089 49 K HA -0.220 4.101 4.320 0.001 0.000 0.210 49 K C 1.338 177.907 176.600 -0.051 0.000 1.048 49 K CA 2.218 58.474 56.287 -0.052 0.000 0.926 49 K CB -0.525 31.957 32.500 -0.030 0.000 0.714 49 K HN 0.728 nan 8.250 nan 0.000 0.448 50 D N 0.801 121.161 120.400 -0.068 0.000 2.106 50 D HA -0.217 4.424 4.640 0.001 0.000 0.191 50 D C 2.028 178.266 176.300 -0.104 0.000 0.997 50 D CA 1.081 55.041 54.000 -0.067 0.000 0.834 50 D CB -0.192 40.559 40.800 -0.081 0.000 0.956 50 D HN 0.163 nan 8.370 nan 0.000 0.448 51 L N 1.057 122.159 121.223 -0.201 0.000 2.056 51 L HA -0.058 4.283 4.340 0.001 0.000 0.207 51 L C 2.316 179.025 176.870 -0.268 0.000 1.078 51 L CA 1.483 56.114 54.840 -0.349 0.000 0.749 51 L CB -0.655 41.036 42.059 -0.614 0.000 0.901 51 L HN -0.057 nan 8.230 nan 0.000 0.433 52 A N -0.922 121.803 122.820 -0.157 0.000 1.858 52 A HA -0.241 4.080 4.320 0.001 0.000 0.216 52 A C 2.211 179.899 177.584 0.173 0.000 1.190 52 A CA 1.854 53.907 52.037 0.026 0.000 0.617 52 A CB -0.669 18.357 19.000 0.043 0.000 0.827 52 A HN 0.542 nan 8.150 nan 0.000 0.443 53 E N -0.686 119.586 120.200 0.120 0.000 2.038 53 E HA -0.185 4.165 4.350 0.001 0.000 0.195 53 E C 2.383 179.163 176.600 0.300 0.000 1.000 53 E CA 1.426 57.990 56.400 0.274 0.000 0.803 53 E CB -0.229 29.599 29.700 0.213 0.000 0.750 53 E HN 0.583 nan 8.360 nan 0.000 0.448 54 S N -0.224 115.551 115.700 0.125 0.000 2.370 54 S HA -0.260 4.210 4.470 0.001 0.000 0.226 54 S C 1.978 176.622 174.600 0.074 0.000 1.033 54 S CA 1.863 60.104 58.200 0.068 0.000 1.011 54 S CB -0.319 62.865 63.200 -0.027 0.000 0.852 54 S HN 0.393 nan 8.310 nan 0.000 0.457 55 H N -1.061 117.975 119.070 -0.057 0.000 2.387 55 H HA -0.025 4.531 4.556 0.001 0.000 0.299 55 H C 0.809 176.074 175.328 -0.104 0.000 1.090 55 H CA 1.978 57.958 56.048 -0.114 0.000 1.332 55 H CB -0.166 29.491 29.762 -0.174 0.000 1.386 55 H HN 0.515 nan 8.280 nan 0.000 0.516 56 Y N -0.209 120.275 120.300 0.307 0.000 2.571 56 Y HA 0.380 4.931 4.550 0.002 0.000 0.275 56 Y C 2.012 178.236 175.900 0.540 0.000 1.179 56 Y CA 0.138 58.529 58.100 0.486 0.000 1.242 56 Y CB -0.370 38.426 38.460 0.560 0.000 1.126 56 Y HN 0.376 nan 8.280 nan 0.000 0.524 57 A N 0.919 123.951 122.820 0.354 0.000 1.909 57 A HA -0.313 4.007 4.320 0.001 0.000 0.221 57 A C 2.180 179.759 177.584 -0.008 0.000 1.223 57 A CA 2.378 54.498 52.037 0.139 0.000 0.658 57 A CB -0.515 18.514 19.000 0.049 0.000 0.831 57 A HN 0.514 nan 8.150 nan 0.000 0.462 58 E N -0.095 120.087 120.200 -0.030 0.000 2.501 58 E HA -0.204 4.147 4.350 0.001 0.000 0.203 58 E C 0.289 176.644 176.600 -0.408 0.000 1.072 58 E CA 1.268 57.530 56.400 -0.230 0.000 0.885 58 E CB -0.666 28.863 29.700 -0.286 0.000 0.813 58 E HN 0.871 nan 8.360 nan 0.000 0.556 59 H N -0.055 119.031 119.070 0.026 0.000 2.567 59 H HA 0.292 4.849 4.556 0.001 0.000 0.267 59 H C 1.146 176.116 175.328 -0.597 0.000 1.148 59 H CA -0.497 55.531 56.048 -0.034 0.000 1.031 59 H CB 0.586 30.584 29.762 0.393 0.000 1.691 59 H HN 0.054 nan 8.280 nan 0.000 0.588 60 K N 1.406 121.305 120.400 -0.836 0.000 2.071 60 K HA -0.169 4.152 4.320 0.001 0.000 0.217 60 K C 1.327 177.453 176.600 -0.790 0.000 1.054 60 K CA 1.874 57.403 56.287 -1.262 0.000 0.937 60 K CB 0.180 32.329 32.500 -0.585 0.000 0.719 60 K HN 0.373 nan 8.250 nan 0.000 0.454 61 E N 1.151 121.107 120.200 -0.405 0.000 2.542 61 E HA 0.060 4.411 4.350 0.001 0.000 0.224 61 E C -0.541 175.934 176.600 -0.209 0.000 1.110 61 E CA -0.124 56.137 56.400 -0.233 0.000 1.350 61 E CB 0.084 29.691 29.700 -0.155 0.000 1.302 61 E HN 0.075 nan 8.360 nan 0.000 0.435 62 R N 1.562 121.895 120.500 -0.278 0.000 2.474 62 R HA 0.279 4.619 4.340 0.001 0.000 0.295 62 R C -1.618 174.445 176.300 -0.396 0.000 0.980 62 R CA -1.831 54.002 56.100 -0.446 0.000 0.934 62 R CB 1.242 31.032 30.300 -0.850 0.000 1.101 62 R HN -0.000 nan 8.270 nan 0.000 0.469 63 P HA -0.197 nan 4.420 nan 0.000 0.216 63 P C 1.086 178.363 177.300 -0.038 0.000 1.154 63 P CA 1.786 64.815 63.100 -0.119 0.000 0.865 63 P CB -0.088 31.595 31.700 -0.027 0.000 0.789 64 F N -2.711 117.279 119.950 0.065 0.000 2.558 64 F HA 0.125 4.653 4.527 0.001 0.000 0.298 64 F C 2.151 177.963 175.800 0.019 0.000 1.119 64 F CA -0.371 57.640 58.000 0.018 0.000 1.451 64 F CB -1.960 37.026 39.000 -0.024 0.000 1.091 64 F HN -0.247 nan 8.300 nan 0.000 0.563 65 F N 2.487 122.377 119.950 -0.100 0.000 2.147 65 F HA -0.064 4.464 4.527 0.001 0.000 0.301 65 F C 2.366 178.171 175.800 0.009 0.000 1.084 65 F CA 1.410 59.396 58.000 -0.024 0.000 1.268 65 F CB -0.869 38.091 39.000 -0.068 0.000 1.009 65 F HN 0.101 nan 8.300 nan 0.000 0.486 66 G N -0.568 108.255 108.800 0.039 0.000 2.459 66 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 66 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 66 G C 1.957 176.811 174.900 -0.077 0.000 1.183 66 G CA 0.736 45.820 45.100 -0.027 0.000 0.776 66 G HN 0.594 nan 8.290 nan 0.000 0.552 67 G N 0.385 109.170 108.800 -0.025 0.000 2.422 67 G HA2 -0.073 3.887 3.960 0.001 0.000 0.218 67 G HA3 -0.073 3.887 3.960 0.001 0.000 0.218 67 G C 1.804 176.691 174.900 -0.022 0.000 1.140 67 G CA 0.550 45.643 45.100 -0.011 0.000 0.775 67 G HN 0.407 nan 8.290 nan 0.000 0.545 68 L N 0.211 121.356 121.223 -0.131 0.000 1.994 68 L HA -0.121 4.220 4.340 0.001 0.000 0.208 68 L C 3.025 179.796 176.870 -0.165 0.000 1.071 68 L CA 0.876 55.564 54.840 -0.253 0.000 0.745 68 L CB -0.447 41.184 42.059 -0.714 0.000 0.892 68 L HN 0.117 nan 8.230 nan 0.000 0.431 69 V N -0.974 118.774 119.914 -0.277 0.000 2.343 69 V HA -0.262 3.859 4.120 0.001 0.000 0.247 69 V C 2.528 178.600 176.094 -0.037 0.000 1.051 69 V CA 1.973 64.187 62.300 -0.144 0.000 1.036 69 V CB -0.428 31.221 31.823 -0.290 0.000 0.654 69 V HN 0.390 nan 8.190 nan 0.000 0.451 70 S N 0.038 115.723 115.700 -0.024 0.000 2.343 70 S HA -0.189 4.282 4.470 0.001 0.000 0.219 70 S C 1.822 176.476 174.600 0.090 0.000 1.033 70 S CA 1.858 60.075 58.200 0.029 0.000 1.014 70 S CB -0.538 62.685 63.200 0.039 0.000 0.915 70 S HN 0.552 nan 8.310 nan 0.000 0.435 71 F N 2.030 121.964 119.950 -0.027 0.000 2.095 71 F HA -0.000 4.528 4.527 0.002 0.000 0.298 71 F C 1.858 177.674 175.800 0.026 0.000 1.104 71 F CA 0.977 58.975 58.000 -0.003 0.000 1.232 71 F CB -0.440 38.554 39.000 -0.009 0.000 0.987 71 F HN 0.112 nan 8.300 nan 0.000 0.475 72 I N 0.173 120.699 120.570 -0.072 0.000 3.241 72 I HA -0.174 3.997 4.170 0.001 0.000 0.280 72 I C 1.017 177.079 176.117 -0.092 0.000 1.320 72 I CA 1.496 62.724 61.300 -0.119 0.000 1.413 72 I CB -0.460 37.634 38.000 0.156 0.000 1.060 72 I HN 0.393 nan 8.210 nan 0.000 0.500 73 T N -4.587 109.914 114.554 -0.088 0.000 3.043 73 T HA 0.080 4.430 4.350 0.001 0.000 0.272 73 T C 1.396 176.051 174.700 -0.074 0.000 0.990 73 T CA 0.326 62.384 62.100 -0.070 0.000 0.897 73 T CB -0.058 68.781 68.868 -0.049 0.000 1.111 73 T HN 0.282 nan 8.240 nan 0.000 0.529 74 S N 0.478 116.117 115.700 -0.103 0.000 2.603 74 S HA 0.554 5.024 4.470 0.001 0.000 0.220 74 S C 1.005 175.554 174.600 -0.084 0.000 0.967 74 S CA 0.106 58.266 58.200 -0.066 0.000 0.920 74 S CB -0.181 63.010 63.200 -0.016 0.000 0.773 74 S HN 0.956 nan 8.310 nan 0.000 0.529 75 G N 1.019 109.750 108.800 -0.116 0.000 2.441 75 G HA2 0.469 4.430 3.960 0.001 0.000 0.294 75 G HA3 0.469 4.430 3.960 0.001 0.000 0.294 75 G C -3.561 171.289 174.900 -0.083 0.000 1.393 75 G CA -1.051 43.994 45.100 -0.091 0.000 0.796 75 G HN 0.038 nan 8.290 nan 0.000 0.494 76 P HA 0.384 nan 4.420 nan 0.000 0.268 76 P C -0.554 176.723 177.300 -0.039 0.000 1.205 76 P CA 0.004 63.084 63.100 -0.034 0.000 0.771 76 P CB 1.680 33.365 31.700 -0.025 0.000 0.858 77 V N 4.130 124.042 119.914 -0.004 0.000 2.604 77 V HA 0.195 4.315 4.120 0.001 0.000 0.305 77 V C 0.207 176.295 176.094 -0.010 0.000 1.043 77 V CA -0.815 61.481 62.300 -0.006 0.000 0.888 77 V CB 2.480 34.347 31.823 0.074 0.000 0.995 77 V HN 0.241 nan 8.190 nan 0.000 0.429 78 V N 4.839 124.726 119.914 -0.045 0.000 2.304 78 V HA 0.593 4.713 4.120 0.001 0.000 0.269 78 V C 0.608 176.640 176.094 -0.104 0.000 1.036 78 V CA -0.357 61.917 62.300 -0.043 0.000 0.840 78 V CB 1.206 33.012 31.823 -0.029 0.000 1.036 78 V HN 0.978 nan 8.190 nan 0.000 0.466 79 A N 7.708 130.479 122.820 -0.083 0.000 2.327 79 A HA 0.953 5.273 4.320 0.001 0.000 0.283 79 A C -0.192 177.431 177.584 0.065 0.000 1.127 79 A CA -0.375 51.580 52.037 -0.137 0.000 0.810 79 A CB 0.636 19.596 19.000 -0.066 0.000 1.066 79 A HN 0.992 nan 8.150 nan 0.000 0.492 80 M N 0.522 120.052 119.600 -0.116 0.000 2.603 80 M HA 0.697 5.177 4.480 0.001 0.000 0.275 80 M C -1.902 174.172 176.300 -0.376 0.000 1.226 80 M CA -0.793 54.395 55.300 -0.187 0.000 0.870 80 M CB 2.041 34.468 32.600 -0.288 0.000 1.716 80 M HN 0.205 nan 8.290 nan 0.000 0.482 81 V N 2.164 121.763 119.914 -0.524 0.000 2.482 81 V HA 0.584 4.704 4.120 0.001 0.000 0.295 81 V C -1.284 174.534 176.094 -0.460 0.000 1.026 81 V CA -0.251 61.793 62.300 -0.427 0.000 0.856 81 V CB 1.627 33.136 31.823 -0.523 0.000 1.001 81 V HN 0.745 nan 8.190 nan 0.000 0.424 82 F N 2.428 122.228 119.950 -0.250 0.000 2.457 82 F HA 0.681 5.208 4.527 0.001 0.000 0.330 82 F C 0.413 176.111 175.800 -0.169 0.000 1.069 82 F CA -0.553 57.333 58.000 -0.189 0.000 1.009 82 F CB 1.652 40.508 39.000 -0.240 0.000 1.276 82 F HN 0.509 nan 8.300 nan 0.000 0.492 83 E N 0.400 120.692 120.200 0.154 0.000 2.292 83 E HA 0.654 5.004 4.350 0.001 0.000 0.272 83 E C -1.020 175.696 176.600 0.193 0.000 0.881 83 E CA -0.687 55.758 56.400 0.074 0.000 0.754 83 E CB 2.092 31.821 29.700 0.050 0.000 1.201 83 E HN 0.835 nan 8.360 nan 0.000 0.425 84 G N 2.722 111.603 108.800 0.135 0.000 2.340 84 G HA2 0.073 4.034 3.960 0.001 0.000 0.298 84 G HA3 0.073 4.034 3.960 0.001 0.000 0.298 84 G C -1.492 173.573 174.900 0.275 0.000 1.498 84 G CA -1.056 44.278 45.100 0.390 0.000 0.847 84 G HN 0.500 nan 8.290 nan 0.000 0.594 85 K N 0.201 120.854 120.400 0.423 0.000 2.453 85 K HA 0.389 4.710 4.320 0.001 0.000 0.280 85 K C 1.384 178.147 176.600 0.270 0.000 1.045 85 K CA 1.400 57.867 56.287 0.300 0.000 1.059 85 K CB -0.060 32.702 32.500 0.438 0.000 0.901 85 K HN 2.084 nan 8.250 nan 0.000 0.475 86 G N 2.843 111.719 108.800 0.126 0.000 2.258 86 G HA2 -0.284 3.676 3.960 0.001 0.000 0.274 86 G HA3 -0.284 3.676 3.960 0.001 0.000 0.274 86 G C 0.595 175.506 174.900 0.017 0.000 1.021 86 G CA 0.404 45.554 45.100 0.084 0.000 0.798 86 G HN 0.594 nan 8.290 nan 0.000 0.507 87 V N -0.453 119.359 119.914 -0.170 0.000 2.392 87 V HA -0.202 3.919 4.120 0.001 0.000 0.249 87 V C 2.719 178.637 176.094 -0.294 0.000 1.059 87 V CA 2.907 64.865 62.300 -0.570 0.000 1.051 87 V CB -0.177 31.123 31.823 -0.873 0.000 0.658 87 V HN 0.473 nan 8.190 nan 0.000 0.455 88 V N 0.647 120.470 119.914 -0.152 0.000 2.343 88 V HA -0.189 3.932 4.120 0.001 0.000 0.247 88 V C 2.823 178.896 176.094 -0.035 0.000 1.051 88 V CA 2.179 64.429 62.300 -0.084 0.000 1.036 88 V CB -1.308 30.489 31.823 -0.042 0.000 0.654 88 V HN 0.655 nan 8.190 nan 0.000 0.451 89 A N -1.261 121.555 122.820 -0.007 0.000 1.970 89 A HA -0.134 4.187 4.320 0.001 0.000 0.216 89 A C 2.486 180.098 177.584 0.047 0.000 1.170 89 A CA 1.794 53.844 52.037 0.023 0.000 0.645 89 A CB -0.501 18.519 19.000 0.033 0.000 0.816 89 A HN 0.431 nan 8.150 nan 0.000 0.447 90 S N -0.544 115.200 115.700 0.073 0.000 2.371 90 S HA 0.040 4.511 4.470 0.001 0.000 0.224 90 S C 2.284 176.987 174.600 0.172 0.000 1.029 90 S CA 1.149 59.444 58.200 0.157 0.000 0.978 90 S CB -0.351 63.062 63.200 0.355 0.000 0.833 90 S HN 0.744 nan 8.310 nan 0.000 0.466 91 A N 2.255 125.149 122.820 0.122 0.000 1.883 91 A HA -0.121 4.199 4.320 0.001 0.000 0.217 91 A C 2.182 179.850 177.584 0.140 0.000 1.186 91 A CA 1.220 53.383 52.037 0.210 0.000 0.624 91 A CB -0.552 18.435 19.000 -0.021 0.000 0.822 91 A HN 0.343 nan 8.150 nan 0.000 0.444 92 R N -1.022 119.511 120.500 0.054 0.000 2.083 92 R HA -0.140 4.201 4.340 0.001 0.000 0.237 92 R C 2.089 178.417 176.300 0.046 0.000 1.137 92 R CA 1.484 57.605 56.100 0.036 0.000 0.951 92 R CB -1.313 28.997 30.300 0.018 0.000 0.851 92 R HN 0.522 nan 8.270 nan 0.000 0.434 93 L N 0.968 122.221 121.223 0.049 0.000 1.989 93 L HA -0.133 4.208 4.340 0.001 0.000 0.211 93 L C 2.349 179.235 176.870 0.027 0.000 1.071 93 L CA 1.744 56.605 54.840 0.035 0.000 0.749 93 L CB -0.513 41.569 42.059 0.037 0.000 0.890 93 L HN 0.123 nan 8.230 nan 0.000 0.431 94 M N -1.284 118.340 119.600 0.039 0.000 2.149 94 M HA -0.248 4.233 4.480 0.001 0.000 0.261 94 M C 2.199 178.507 176.300 0.014 0.000 1.064 94 M CA 1.822 57.117 55.300 -0.008 0.000 1.102 94 M CB -0.425 32.135 32.600 -0.066 0.000 1.369 94 M HN 0.274 nan 8.290 nan 0.000 0.408 95 I N -0.415 120.196 120.570 0.069 0.000 2.315 95 I HA -0.086 4.085 4.170 0.001 0.000 0.248 95 I C 1.402 177.548 176.117 0.048 0.000 1.117 95 I CA 0.904 62.251 61.300 0.078 0.000 1.404 95 I CB -0.666 37.384 38.000 0.083 0.000 1.071 95 I HN 0.528 nan 8.210 nan 0.000 0.419 96 G N 0.376 109.195 108.800 0.031 0.000 2.428 96 G HA2 -0.119 3.841 3.960 0.001 0.000 0.202 96 G HA3 -0.119 3.841 3.960 0.001 0.000 0.202 96 G C -0.505 174.408 174.900 0.022 0.000 1.247 96 G CA -0.343 44.768 45.100 0.018 0.000 1.020 96 G HN 0.382 nan 8.290 nan 0.000 0.529 97 V N -2.836 117.088 119.914 0.017 0.000 2.994 97 V HA 0.825 4.946 4.120 0.001 0.000 0.318 97 V C 1.646 177.749 176.094 0.015 0.000 1.085 97 V CA 0.848 63.158 62.300 0.017 0.000 0.998 97 V CB 0.858 32.688 31.823 0.012 0.000 1.063 97 V HN 1.477 nan 8.190 nan 0.000 0.447 98 T N 1.675 116.235 114.554 0.010 0.000 2.594 98 T HA -0.288 4.063 4.350 0.001 0.000 0.266 98 T C 0.926 175.616 174.700 -0.016 0.000 1.070 98 T CA 2.762 64.858 62.100 -0.007 0.000 1.166 98 T CB -0.657 68.191 68.868 -0.033 0.000 0.862 98 T HN 0.900 nan 8.240 nan 0.000 0.436 99 N N 1.604 120.294 118.700 -0.016 0.000 2.430 99 N HA 0.107 4.848 4.740 0.001 0.000 0.265 99 N C -2.172 173.334 175.510 -0.006 0.000 1.100 99 N CA -1.673 51.367 53.050 -0.018 0.000 0.961 99 N CB 1.505 39.982 38.487 -0.017 0.000 1.075 99 N HN -0.035 nan 8.380 nan 0.000 0.478 100 P HA -0.111 nan 4.420 nan 0.000 0.220 100 P C 0.866 178.165 177.300 -0.001 0.000 1.148 100 P CA 0.960 64.066 63.100 0.009 0.000 0.803 100 P CB 0.258 31.972 31.700 0.022 0.000 0.782 101 L N -1.389 119.831 121.223 -0.005 0.000 2.191 101 L HA -0.118 4.223 4.340 0.001 0.000 0.212 101 L C 2.110 178.974 176.870 -0.010 0.000 1.103 101 L CA 1.380 56.215 54.840 -0.009 0.000 0.769 101 L CB -0.894 41.160 42.059 -0.009 0.000 0.908 101 L HN -0.050 nan 8.230 nan 0.000 0.438 102 A N -1.642 121.173 122.820 -0.009 0.000 2.308 102 A HA 0.181 4.502 4.320 0.001 0.000 0.217 102 A C 1.027 178.605 177.584 -0.009 0.000 1.216 102 A CA -0.077 51.955 52.037 -0.008 0.000 0.864 102 A CB -0.009 18.988 19.000 -0.005 0.000 0.902 102 A HN 0.208 nan 8.150 nan 0.000 0.499 103 S N 0.976 116.669 115.700 -0.011 0.000 2.523 103 S HA 0.542 5.013 4.470 0.001 0.000 0.275 103 S C 0.573 175.157 174.600 -0.026 0.000 1.281 103 S CA -0.165 58.027 58.200 -0.014 0.000 1.050 103 S CB 1.071 64.266 63.200 -0.009 0.000 0.937 103 S HN 0.652 nan 8.310 nan 0.000 0.492 104 A N 5.176 127.980 122.820 -0.027 0.000 2.445 104 A HA 0.454 4.775 4.320 0.001 0.000 0.242 104 A C -2.407 175.144 177.584 -0.055 0.000 1.075 104 A CA -1.173 50.843 52.037 -0.036 0.000 0.777 104 A CB -0.507 18.474 19.000 -0.031 0.000 1.013 104 A HN 0.480 nan 8.150 nan 0.000 0.493 105 P HA 0.320 nan 4.420 nan 0.000 0.267 105 P C 1.087 178.331 177.300 -0.094 0.000 1.200 105 P CA 1.662 64.708 63.100 -0.090 0.000 0.772 105 P CB 0.790 32.443 31.700 -0.079 0.000 0.855 106 G N 0.955 109.680 108.800 -0.125 0.000 2.313 106 G HA2 -0.215 3.746 3.960 0.001 0.000 0.215 106 G HA3 -0.215 3.746 3.960 0.001 0.000 0.215 106 G C 0.340 175.171 174.900 -0.113 0.000 1.023 106 G CA 0.215 45.246 45.100 -0.114 0.000 0.626 106 G HN 0.800 nan 8.290 nan 0.000 0.503 107 S N 0.433 116.076 115.700 -0.096 0.000 2.632 107 S HA 0.714 5.184 4.470 0.001 0.000 0.271 107 S C 1.543 176.105 174.600 -0.062 0.000 1.260 107 S CA -0.095 58.065 58.200 -0.066 0.000 1.010 107 S CB 1.759 64.938 63.200 -0.035 0.000 0.965 107 S HN 0.379 nan 8.310 nan 0.000 0.534 108 I N 1.162 121.736 120.570 0.006 0.000 2.099 108 I HA -0.193 3.978 4.170 0.001 0.000 0.239 108 I C 2.872 179.068 176.117 0.132 0.000 1.066 108 I CA 1.387 62.757 61.300 0.116 0.000 1.324 108 I CB -0.310 37.792 38.000 0.169 0.000 1.037 108 I HN 0.680 nan 8.210 nan 0.000 0.401 109 R N 0.596 121.151 120.500 0.091 0.000 2.152 109 R HA -0.089 4.252 4.340 0.001 0.000 0.232 109 R C 2.261 178.576 176.300 0.026 0.000 1.117 109 R CA 1.404 57.553 56.100 0.082 0.000 0.981 109 R CB -0.729 29.607 30.300 0.060 0.000 0.870 109 R HN 0.492 nan 8.270 nan 0.000 0.451 110 G N 0.775 109.559 108.800 -0.027 0.000 2.464 110 G HA2 -0.165 3.796 3.960 0.001 0.000 0.217 110 G HA3 -0.165 3.796 3.960 0.001 0.000 0.217 110 G C 0.856 175.676 174.900 -0.132 0.000 1.138 110 G CA 0.309 45.371 45.100 -0.063 0.000 0.793 110 G HN 0.185 nan 8.290 nan 0.000 0.539 111 D N -0.099 120.147 120.400 -0.256 0.000 2.240 111 D HA 0.071 4.711 4.640 0.001 0.000 0.206 111 D C 1.367 177.322 176.300 -0.576 0.000 0.963 111 D CA 0.589 54.271 54.000 -0.530 0.000 0.863 111 D CB 0.057 40.318 40.800 -0.899 0.000 0.973 111 D HN 0.412 nan 8.370 nan 0.000 0.501 112 F N -0.059 119.891 119.950 0.000 0.000 2.789 112 F HA 0.336 4.863 4.527 0.001 0.000 0.320 112 F C 1.431 177.237 175.800 0.010 0.000 1.079 112 F CA -0.481 57.523 58.000 0.007 0.000 1.205 112 F CB 0.234 39.242 39.000 0.013 0.000 1.046 112 F HN -0.230 nan 8.300 nan 0.000 0.586 113 G N -0.096 108.809 108.800 0.175 0.000 2.437 113 G HA2 0.485 4.446 3.960 0.001 0.000 0.319 113 G HA3 0.485 4.446 3.960 0.001 0.000 0.319 113 G C -0.080 174.853 174.900 0.055 0.000 1.158 113 G CA -0.137 45.028 45.100 0.108 0.000 0.899 113 G HN -0.028 nan 8.290 nan 0.000 0.502 114 V N -0.292 119.644 119.914 0.036 0.000 3.264 114 V HA 0.246 4.367 4.120 0.001 0.000 0.262 114 V C -0.310 175.781 176.094 -0.005 0.000 1.616 114 V CA 0.378 62.686 62.300 0.013 0.000 1.033 114 V CB 0.766 32.598 31.823 0.015 0.000 0.865 114 V HN 0.693 nan 8.190 nan 0.000 0.420 115 D N -0.563 119.828 120.400 -0.014 0.000 2.481 115 D HA 0.292 4.933 4.640 0.001 0.000 0.244 115 D C 0.907 177.176 176.300 -0.051 0.000 1.057 115 D CA -0.118 53.859 54.000 -0.039 0.000 0.848 115 D CB 2.827 43.591 40.800 -0.059 0.000 1.388 115 D HN -0.067 nan 8.370 nan 0.000 0.475 116 V N 3.297 123.173 119.914 -0.064 0.000 2.490 116 V HA -0.125 3.996 4.120 0.001 0.000 0.250 116 V C 2.323 178.348 176.094 -0.114 0.000 1.061 116 V CA 2.199 64.450 62.300 -0.082 0.000 1.064 116 V CB -0.383 31.378 31.823 -0.103 0.000 0.670 116 V HN 0.770 nan 8.190 nan 0.000 0.461 117 G N -0.073 108.640 108.800 -0.144 0.000 2.443 117 G HA2 -0.138 3.822 3.960 0.001 0.000 0.219 117 G HA3 -0.138 3.822 3.960 0.001 0.000 0.219 117 G C 1.095 175.799 174.900 -0.327 0.000 1.131 117 G CA 0.129 45.093 45.100 -0.227 0.000 0.775 117 G HN 0.408 nan 8.290 nan 0.000 0.547 118 R N 1.058 121.427 120.500 -0.219 0.000 2.724 118 R HA 0.131 4.471 4.340 0.001 0.000 0.284 118 R C -0.492 175.816 176.300 0.012 0.000 1.481 118 R CA -0.361 55.649 56.100 -0.150 0.000 1.652 118 R CB 0.305 30.522 30.300 -0.139 0.000 1.175 118 R HN 0.394 nan 8.270 nan 0.000 0.613 119 N N 1.636 120.371 118.700 0.058 0.000 2.558 119 N HA 0.088 4.828 4.740 0.001 0.000 0.281 119 N C 0.902 176.488 175.510 0.128 0.000 1.219 119 N CA -0.436 52.663 53.050 0.081 0.000 0.942 119 N CB -0.362 38.156 38.487 0.052 0.000 1.241 119 N HN 0.506 nan 8.380 nan 0.000 0.511 120 I N -2.190 118.470 120.570 0.151 0.000 4.198 120 I HA -0.424 3.747 4.170 0.001 0.000 0.096 120 I C 0.452 176.647 176.117 0.131 0.000 0.540 120 I CA 1.706 63.089 61.300 0.139 0.000 1.132 120 I CB -0.904 37.168 38.000 0.121 0.000 1.005 120 I HN 0.444 nan 8.210 nan 0.000 0.186 121 I N -1.028 119.626 120.570 0.141 0.000 3.102 121 I HA 0.516 4.687 4.170 0.001 0.000 0.310 121 I C -0.993 175.227 176.117 0.172 0.000 1.246 121 I CA -0.714 60.662 61.300 0.127 0.000 0.979 121 I CB 2.427 40.489 38.000 0.102 0.000 1.267 121 I HN 0.227 nan 8.210 nan 0.000 0.451 122 H N 3.445 122.547 119.070 0.053 0.000 2.600 122 H HA 0.774 5.330 4.556 0.001 0.000 0.357 122 H C -1.051 174.297 175.328 0.033 0.000 1.106 122 H CA -0.288 55.821 56.048 0.102 0.000 1.193 122 H CB 2.030 31.911 29.762 0.199 0.000 1.594 122 H HN 0.720 nan 8.280 nan 0.000 0.526 123 G N 2.425 110.817 108.800 -0.680 0.000 2.542 123 G HA2 0.403 4.363 3.960 0.001 0.000 0.311 123 G HA3 0.403 4.363 3.960 0.001 0.000 0.311 123 G C -0.977 173.564 174.900 -0.598 0.000 1.298 123 G CA -0.876 43.923 45.100 -0.502 0.000 0.973 123 G HN 0.694 nan 8.290 nan 0.000 0.487 124 S N 0.297 115.855 115.700 -0.237 0.000 2.563 124 S HA 0.085 4.555 4.470 0.001 0.000 0.284 124 S C 1.079 175.664 174.600 -0.024 0.000 1.331 124 S CA 0.332 58.527 58.200 -0.008 0.000 1.047 124 S CB 1.142 64.412 63.200 0.116 0.000 0.859 124 S HN 0.788 nan 8.310 nan 0.000 0.514 125 D N 0.303 120.726 120.400 0.038 0.000 2.271 125 D HA 0.042 4.683 4.640 0.001 0.000 0.206 125 D C 0.642 176.963 176.300 0.035 0.000 0.967 125 D CA 0.373 54.398 54.000 0.041 0.000 0.867 125 D CB -0.063 40.785 40.800 0.080 0.000 0.960 125 D HN 0.445 nan 8.370 nan 0.000 0.509 126 S N -1.482 114.240 115.700 0.038 0.000 2.596 126 S HA 0.380 4.851 4.470 0.001 0.000 0.270 126 S C 0.631 175.247 174.600 0.027 0.000 1.155 126 S CA -0.632 57.585 58.200 0.028 0.000 0.827 126 S CB 1.665 64.883 63.200 0.031 0.000 1.130 126 S HN -0.159 nan 8.310 nan 0.000 0.467 127 V N 1.230 121.155 119.914 0.018 0.000 2.594 127 V HA -0.131 3.990 4.120 0.001 0.000 0.253 127 V C 2.373 178.480 176.094 0.021 0.000 1.069 127 V CA 2.312 64.621 62.300 0.015 0.000 1.082 127 V CB -1.377 30.451 31.823 0.008 0.000 0.680 127 V HN 0.870 nan 8.190 nan 0.000 0.469 128 E N 0.666 120.879 120.200 0.022 0.000 2.017 128 E HA -0.153 4.198 4.350 0.001 0.000 0.193 128 E C 2.480 179.096 176.600 0.027 0.000 0.997 128 E CA 1.791 58.203 56.400 0.020 0.000 0.804 128 E CB -0.558 29.153 29.700 0.018 0.000 0.757 128 E HN 0.499 nan 8.360 nan 0.000 0.448 129 S N 0.389 116.111 115.700 0.036 0.000 2.419 129 S HA -0.145 4.326 4.470 0.001 0.000 0.233 129 S C 1.917 176.556 174.600 0.066 0.000 1.016 129 S CA 0.802 59.030 58.200 0.047 0.000 0.974 129 S CB -0.340 62.901 63.200 0.068 0.000 0.786 129 S HN 0.393 nan 8.310 nan 0.000 0.492 130 A N 3.427 126.289 122.820 0.069 0.000 1.835 130 A HA -0.182 4.138 4.320 0.001 0.000 0.215 130 A C 1.927 179.555 177.584 0.074 0.000 1.199 130 A CA 1.688 53.779 52.037 0.091 0.000 0.615 130 A CB -0.939 18.095 19.000 0.057 0.000 0.838 130 A HN 0.486 nan 8.150 nan 0.000 0.444 131 N N -0.246 118.482 118.700 0.046 0.000 2.132 131 N HA -0.224 4.517 4.740 0.001 0.000 0.191 131 N C 1.799 177.333 175.510 0.040 0.000 1.015 131 N CA 1.721 54.794 53.050 0.038 0.000 0.864 131 N CB -0.548 37.954 38.487 0.024 0.000 1.006 131 N HN 0.653 nan 8.380 nan 0.000 0.430 132 R N 1.176 121.696 120.500 0.033 0.000 2.064 132 R HA -0.040 4.301 4.340 0.001 0.000 0.228 132 R C 1.898 178.214 176.300 0.028 0.000 1.144 132 R CA 1.289 57.403 56.100 0.023 0.000 0.932 132 R CB -0.081 30.224 30.300 0.009 0.000 0.833 132 R HN 0.235 nan 8.270 nan 0.000 0.429 133 E N 0.355 120.563 120.200 0.014 0.000 2.097 133 E HA -0.242 4.109 4.350 0.001 0.000 0.196 133 E C 2.065 178.624 176.600 -0.068 0.000 1.000 133 E CA 1.893 58.264 56.400 -0.049 0.000 0.804 133 E CB -0.226 29.409 29.700 -0.108 0.000 0.740 133 E HN 0.416 nan 8.360 nan 0.000 0.454 134 I N 1.121 121.717 120.570 0.043 0.000 2.099 134 I HA -0.309 3.862 4.170 0.001 0.000 0.239 134 I C 2.567 178.819 176.117 0.224 0.000 1.066 134 I CA 1.194 62.608 61.300 0.190 0.000 1.324 134 I CB -0.466 37.618 38.000 0.140 0.000 1.037 134 I HN 0.087 nan 8.210 nan 0.000 0.401 135 A N 0.268 123.165 122.820 0.129 0.000 2.084 135 A HA -0.176 4.145 4.320 0.001 0.000 0.221 135 A C 2.342 179.980 177.584 0.089 0.000 1.161 135 A CA 1.498 53.597 52.037 0.103 0.000 0.653 135 A CB -0.716 18.318 19.000 0.056 0.000 0.802 135 A HN 0.478 nan 8.150 nan 0.000 0.457 136 L N -3.045 118.234 121.223 0.092 0.000 2.202 136 L HA -0.035 4.306 4.340 0.001 0.000 0.205 136 L C 1.908 178.767 176.870 -0.018 0.000 1.083 136 L CA 0.701 55.547 54.840 0.011 0.000 0.790 136 L CB -0.054 41.995 42.059 -0.016 0.000 0.942 136 L HN 0.665 nan 8.230 nan 0.000 0.452 137 W N -1.570 119.630 121.300 -0.166 0.000 3.107 137 W HA 0.199 4.860 4.660 0.001 0.000 0.293 137 W C -0.200 176.034 176.519 -0.475 0.000 1.239 137 W CA -0.488 56.678 57.345 -0.299 0.000 1.653 137 W CB 0.247 29.495 29.460 -0.353 0.000 1.068 137 W HN -0.187 nan 8.180 nan 0.000 0.615 138 F N 1.779 121.842 119.950 0.188 0.000 2.518 138 F HA 0.371 4.899 4.527 0.001 0.000 0.323 138 F C 0.291 176.129 175.800 0.064 0.000 1.129 138 F CA -1.554 56.517 58.000 0.118 0.000 0.920 138 F CB 1.116 40.180 39.000 0.107 0.000 1.160 138 F HN -0.540 nan 8.300 nan 0.000 0.440 139 K N 3.637 124.153 120.400 0.194 0.000 2.368 139 K HA 0.199 4.520 4.320 0.001 0.000 0.282 139 K C -1.984 174.698 176.600 0.137 0.000 1.035 139 K CA -1.956 54.402 56.287 0.117 0.000 0.973 139 K CB 0.637 33.180 32.500 0.072 0.000 0.957 139 K HN 0.239 nan 8.250 nan 0.000 0.474 140 P HA -0.219 nan 4.420 nan 0.000 0.218 140 P C 0.456 177.790 177.300 0.058 0.000 1.147 140 P CA 1.431 64.574 63.100 0.071 0.000 0.827 140 P CB 0.292 32.020 31.700 0.045 0.000 0.778 141 E N -0.499 119.738 120.200 0.061 0.000 2.204 141 E HA -0.162 4.189 4.350 0.001 0.000 0.194 141 E C 1.423 178.058 176.600 0.058 0.000 0.989 141 E CA 0.878 57.307 56.400 0.048 0.000 0.824 141 E CB -0.515 29.210 29.700 0.043 0.000 0.756 141 E HN 0.459 nan 8.360 nan 0.000 0.477 142 E N 0.135 120.396 120.200 0.101 0.000 2.494 142 E HA 0.068 4.419 4.350 0.001 0.000 0.193 142 E C -0.280 176.357 176.600 0.063 0.000 1.074 142 E CA 0.046 56.525 56.400 0.132 0.000 0.867 142 E CB 0.200 30.069 29.700 0.281 0.000 0.924 142 E HN 0.190 nan 8.360 nan 0.000 0.502 143 L N 1.377 122.603 121.223 0.004 0.000 2.346 143 L HA 0.362 4.703 4.340 0.001 0.000 0.276 143 L C -0.129 176.710 176.870 -0.052 0.000 1.006 143 L CA -0.972 53.819 54.840 -0.082 0.000 0.817 143 L CB 1.729 43.724 42.059 -0.106 0.000 1.272 143 L HN -0.034 nan 8.230 nan 0.000 0.421 144 L N 1.995 123.177 121.223 -0.068 0.000 2.559 144 L HA -0.001 4.340 4.340 0.001 0.000 0.274 144 L C 1.532 178.383 176.870 -0.031 0.000 1.205 144 L CA 0.051 54.867 54.840 -0.041 0.000 0.907 144 L CB 0.644 42.677 42.059 -0.042 0.000 1.153 144 L HN 0.818 nan 8.230 nan 0.000 0.490 145 T N -0.870 113.674 114.554 -0.017 0.000 3.055 145 T HA -0.015 4.336 4.350 0.001 0.000 0.265 145 T C 0.443 175.136 174.700 -0.012 0.000 1.111 145 T CA 0.308 62.401 62.100 -0.012 0.000 1.118 145 T CB -0.083 68.782 68.868 -0.005 0.000 0.909 145 T HN 0.770 nan 8.240 nan 0.000 0.501 146 E N -0.340 119.853 120.200 -0.011 0.000 2.383 146 E HA 0.654 5.004 4.350 0.001 0.000 0.275 146 E C -1.941 174.656 176.600 -0.004 0.000 0.918 146 E CA -1.243 55.152 56.400 -0.007 0.000 0.764 146 E CB 2.388 32.086 29.700 -0.003 0.000 1.252 146 E HN 0.001 nan 8.360 nan 0.000 0.449 147 V N 1.523 121.437 119.914 0.001 0.000 2.808 147 V HA 0.431 4.552 4.120 0.001 0.000 0.308 147 V C -1.561 174.547 176.094 0.023 0.000 1.099 147 V CA -0.949 61.360 62.300 0.015 0.000 0.920 147 V CB 2.107 33.942 31.823 0.020 0.000 1.014 147 V HN 0.712 nan 8.190 nan 0.000 0.425 148 K N 4.055 124.478 120.400 0.039 0.000 2.621 148 K HA 0.692 5.013 4.320 0.001 0.000 0.233 148 K C -2.897 173.749 176.600 0.077 0.000 0.972 148 K CA -1.265 55.051 56.287 0.047 0.000 0.988 148 K CB 0.963 33.484 32.500 0.035 0.000 1.187 148 K HN 0.353 nan 8.250 nan 0.000 0.471 149 P HA 0.195 nan 4.420 nan 0.000 0.279 149 P C -0.676 176.704 177.300 0.133 0.000 1.252 149 P CA -0.864 62.337 63.100 0.167 0.000 0.811 149 P CB 0.571 32.467 31.700 0.327 0.000 1.035 150 N N 2.558 121.314 118.700 0.093 0.000 2.294 150 N HA -0.076 4.665 4.740 0.001 0.000 0.263 150 N C -1.262 174.288 175.510 0.066 0.000 1.281 150 N CA -0.826 52.255 53.050 0.051 0.000 0.846 150 N CB 0.064 38.556 38.487 0.009 0.000 1.061 150 N HN 0.248 nan 8.380 nan 0.000 0.478 151 P HA -0.095 nan 4.420 nan 0.000 0.225 151 P C -0.302 177.021 177.300 0.040 0.000 1.148 151 P CA 0.929 64.067 63.100 0.063 0.000 0.779 151 P CB 0.214 31.939 31.700 0.043 0.000 0.780 152 N N -0.696 118.008 118.700 0.007 0.000 2.398 152 N HA 0.012 4.753 4.740 0.001 0.000 0.188 152 N C 1.377 176.845 175.510 -0.070 0.000 1.122 152 N CA 0.201 53.237 53.050 -0.023 0.000 0.866 152 N CB -0.519 37.951 38.487 -0.030 0.000 0.970 152 N HN 0.158 nan 8.380 nan 0.000 0.462 153 L N -0.599 120.566 121.223 -0.096 0.000 2.145 153 L HA 0.171 4.512 4.340 0.001 0.000 0.201 153 L C 0.025 176.647 176.870 -0.414 0.000 1.075 153 L CA 1.181 55.842 54.840 -0.298 0.000 0.773 153 L CB -0.258 41.566 42.059 -0.391 0.000 0.936 153 L HN 0.024 nan 8.230 nan 0.000 0.451 154 Y N -1.426 118.875 120.300 0.001 0.000 2.587 154 Y HA 0.499 5.050 4.550 0.001 0.000 0.337 154 Y C 0.454 176.358 175.900 0.006 0.000 1.065 154 Y CA -1.391 56.714 58.100 0.008 0.000 1.126 154 Y CB 0.930 39.402 38.460 0.020 0.000 1.279 154 Y HN -0.119 nan 8.280 nan 0.000 0.489 155 E N 0.000 120.308 120.200 0.180 0.000 2.725 155 E HA 0.000 4.351 4.350 0.001 0.000 0.291 155 E CA 0.000 56.459 56.400 0.098 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