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 1s5z_1_E 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 0.000 176.049 176.094 -0.075 0.000 1.182 6 V CA 0.000 62.270 62.300 -0.051 0.000 1.235 6 V CB 0.000 31.802 31.823 -0.034 0.000 1.184 7 N N 4.381 122.981 118.700 -0.167 0.000 2.313 7 N HA 0.129 4.868 4.740 -0.001 0.000 0.207 7 N C 0.853 176.287 175.510 -0.127 0.000 1.141 7 N CA -0.066 52.830 53.050 -0.256 0.000 0.830 7 N CB 0.438 38.461 38.487 -0.775 0.000 1.008 7 N HN 0.487 nan 8.380 nan 0.000 0.481 8 K N 1.121 121.479 120.400 -0.070 0.000 2.358 8 K HA 0.093 4.412 4.320 -0.001 0.000 0.197 8 K C 0.123 176.715 176.600 -0.013 0.000 1.025 8 K CA -0.094 56.172 56.287 -0.034 0.000 1.104 8 K CB 0.397 32.876 32.500 -0.035 0.000 0.855 8 K HN 0.323 nan 8.250 nan 0.000 0.531 9 E N 1.142 121.338 120.200 -0.007 0.000 2.437 9 E HA -0.024 4.325 4.350 -0.001 0.000 0.263 9 E C -0.716 175.874 176.600 -0.016 0.000 1.030 9 E CA 0.382 56.778 56.400 -0.007 0.000 0.934 9 E CB 0.588 30.288 29.700 0.000 0.000 0.943 9 E HN 0.036 nan 8.360 nan 0.000 0.444 10 R N 1.728 122.213 120.500 -0.025 0.000 2.795 10 R HA 0.439 4.778 4.340 -0.001 0.000 0.275 10 R C -1.011 175.266 176.300 -0.038 0.000 0.981 10 R CA -0.780 55.297 56.100 -0.039 0.000 0.917 10 R CB 2.380 32.664 30.300 -0.028 0.000 1.202 10 R HN 0.486 nan 8.270 nan 0.000 0.469 11 T N 0.907 115.426 114.554 -0.059 0.000 2.903 11 T HA 0.488 4.838 4.350 -0.001 0.000 0.299 11 T C -1.710 172.997 174.700 0.012 0.000 1.093 11 T CA -0.558 61.521 62.100 -0.035 0.000 1.002 11 T CB 0.961 69.751 68.868 -0.130 0.000 1.127 11 T HN 0.353 nan 8.240 nan 0.000 0.488 12 F N 4.848 124.770 119.950 -0.047 0.000 2.410 12 F HA 0.750 5.277 4.527 -0.001 0.000 0.349 12 F C -1.354 174.414 175.800 -0.054 0.000 1.117 12 F CA -0.946 57.037 58.000 -0.029 0.000 1.104 12 F CB 0.503 39.527 39.000 0.041 0.000 1.122 12 F HN 0.414 nan 8.300 nan 0.000 0.483 13 L N 5.711 126.344 121.223 -0.983 0.000 2.381 13 L HA 0.860 5.199 4.340 -0.001 0.000 0.268 13 L C -0.919 175.332 176.870 -1.032 0.000 0.997 13 L CA -1.131 53.252 54.840 -0.761 0.000 0.818 13 L CB 2.016 43.805 42.059 -0.449 0.000 1.310 13 L HN 0.767 nan 8.230 nan 0.000 0.416 14 A N 2.358 124.810 122.820 -0.613 0.000 2.408 14 A HA 0.658 4.977 4.320 -0.001 0.000 0.295 14 A C -1.058 176.430 177.584 -0.159 0.000 1.040 14 A CA -0.444 51.307 52.037 -0.477 0.000 0.707 14 A CB 1.672 20.315 19.000 -0.595 0.000 1.235 14 A HN 0.333 nan 8.150 nan 0.000 0.418 15 V N 4.459 124.312 119.914 -0.102 0.000 2.372 15 V HA 0.121 4.240 4.120 -0.001 0.000 0.261 15 V C 0.643 176.741 176.094 0.006 0.000 1.055 15 V CA -0.168 62.124 62.300 -0.013 0.000 0.930 15 V CB 0.250 32.071 31.823 -0.004 0.000 1.031 15 V HN 0.887 nan 8.190 nan 0.000 0.479 16 K N 5.719 126.159 120.400 0.066 0.000 2.234 16 K HA 0.124 4.443 4.320 -0.001 0.000 0.251 16 K C -1.444 175.179 176.600 0.038 0.000 1.011 16 K CA -1.160 55.182 56.287 0.091 0.000 0.889 16 K CB 0.178 32.823 32.500 0.241 0.000 1.011 16 K HN 0.251 nan 8.250 nan 0.000 0.505 17 P HA -0.256 nan 4.420 nan 0.000 0.217 17 P C 0.615 177.921 177.300 0.010 0.000 1.151 17 P CA 1.593 64.592 63.100 -0.169 0.000 0.849 17 P CB 0.045 31.415 31.700 -0.550 0.000 0.787 18 D N -1.263 119.270 120.400 0.222 0.000 2.144 18 D HA -0.087 4.553 4.640 -0.001 0.000 0.200 18 D C 2.207 178.581 176.300 0.123 0.000 0.978 18 D CA 1.654 55.812 54.000 0.262 0.000 0.833 18 D CB -1.502 39.514 40.800 0.359 0.000 0.961 18 D HN 0.158 nan 8.370 nan 0.000 0.470 19 G N 0.902 109.765 108.800 0.104 0.000 2.408 19 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.217 19 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.217 19 G C 1.908 176.810 174.900 0.003 0.000 1.150 19 G CA 0.982 46.106 45.100 0.040 0.000 0.776 19 G HN 0.292 nan 8.290 nan 0.000 0.542 20 V N 1.502 121.422 119.914 0.010 0.000 2.307 20 V HA -0.070 4.049 4.120 -0.001 0.000 0.245 20 V C 3.309 179.399 176.094 -0.006 0.000 1.045 20 V CA 1.858 64.154 62.300 -0.007 0.000 1.024 20 V CB -0.825 30.991 31.823 -0.012 0.000 0.651 20 V HN 0.441 nan 8.190 nan 0.000 0.449 21 A N 0.122 122.947 122.820 0.008 0.000 1.978 21 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 21 A C 2.246 179.835 177.584 0.007 0.000 1.170 21 A CA 1.616 53.661 52.037 0.013 0.000 0.636 21 A CB -0.464 18.558 19.000 0.037 0.000 0.810 21 A HN 0.548 nan 8.150 nan 0.000 0.448 22 R N -1.071 119.430 120.500 0.001 0.000 2.320 22 R HA 0.221 4.560 4.340 -0.001 0.000 0.211 22 R C 0.950 177.217 176.300 -0.055 0.000 0.931 22 R CA 0.404 56.493 56.100 -0.019 0.000 1.071 22 R CB -0.196 30.094 30.300 -0.017 0.000 1.025 22 R HN 0.624 nan 8.270 nan 0.000 0.495 23 G N 1.594 110.365 108.800 -0.049 0.000 2.314 23 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.292 23 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.292 23 G C 0.269 175.103 174.900 -0.110 0.000 1.059 23 G CA -0.056 45.007 45.100 -0.061 0.000 0.982 23 G HN 0.348 nan 8.290 nan 0.000 0.505 24 L N -0.601 120.545 121.223 -0.130 0.000 2.808 24 L HA 0.161 4.501 4.340 -0.001 0.000 0.246 24 L C 2.403 179.206 176.870 -0.111 0.000 1.153 24 L CA -0.274 54.441 54.840 -0.207 0.000 0.956 24 L CB 0.416 42.289 42.059 -0.308 0.000 1.270 24 L HN 0.227 nan 8.230 nan 0.000 0.528 25 V N 0.746 120.628 119.914 -0.053 0.000 2.255 25 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 25 V C 2.605 178.707 176.094 0.014 0.000 1.051 25 V CA 2.450 64.745 62.300 -0.008 0.000 1.018 25 V CB -0.990 30.833 31.823 0.001 0.000 0.641 25 V HN 0.591 nan 8.190 nan 0.000 0.445 26 G N -0.320 108.481 108.800 0.001 0.000 2.418 26 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.217 26 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.217 26 G C 1.485 176.398 174.900 0.021 0.000 1.158 26 G CA 1.126 46.238 45.100 0.020 0.000 0.771 26 G HN 0.573 nan 8.290 nan 0.000 0.545 27 E N 0.701 120.889 120.200 -0.019 0.000 2.058 27 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 27 E C 2.354 178.966 176.600 0.019 0.000 0.997 27 E CA 1.139 57.529 56.400 -0.017 0.000 0.801 27 E CB -0.418 29.215 29.700 -0.112 0.000 0.746 27 E HN 0.516 nan 8.360 nan 0.000 0.450 28 I N 0.174 120.761 120.570 0.028 0.000 2.163 28 I HA -0.231 3.938 4.170 -0.001 0.000 0.240 28 I C 2.399 178.625 176.117 0.181 0.000 1.081 28 I CA 1.060 62.419 61.300 0.097 0.000 1.353 28 I CB -0.267 37.810 38.000 0.128 0.000 1.054 28 I HN 0.180 nan 8.210 nan 0.000 0.407 29 I N 0.851 121.539 120.570 0.198 0.000 2.151 29 I HA -0.348 3.821 4.170 -0.001 0.000 0.243 29 I C 2.834 179.080 176.117 0.215 0.000 1.080 29 I CA 1.504 62.978 61.300 0.291 0.000 1.339 29 I CB -0.608 37.527 38.000 0.225 0.000 1.039 29 I HN 0.227 nan 8.210 nan 0.000 0.409 30 A N 0.975 123.862 122.820 0.111 0.000 1.883 30 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 30 A C 2.395 179.975 177.584 -0.006 0.000 1.186 30 A CA 1.733 53.805 52.037 0.058 0.000 0.624 30 A CB -0.673 18.347 19.000 0.033 0.000 0.822 30 A HN 0.342 nan 8.150 nan 0.000 0.444 31 R N -1.923 118.534 120.500 -0.071 0.000 2.096 31 R HA -0.198 4.141 4.340 -0.001 0.000 0.240 31 R C 2.031 178.144 176.300 -0.312 0.000 1.139 31 R CA 1.992 57.963 56.100 -0.215 0.000 0.952 31 R CB -0.556 29.549 30.300 -0.325 0.000 0.854 31 R HN 0.678 nan 8.270 nan 0.000 0.436 32 Y N 0.839 121.028 120.300 -0.185 0.000 2.314 32 Y HA -0.108 4.441 4.550 -0.001 0.000 0.293 32 Y C 2.226 177.961 175.900 -0.276 0.000 1.129 32 Y CA 1.027 58.903 58.100 -0.374 0.000 1.201 32 Y CB -0.146 37.676 38.460 -1.064 0.000 0.999 32 Y HN 0.129 nan 8.280 nan 0.000 0.541 33 E N 0.245 120.458 120.200 0.022 0.000 2.051 33 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 33 E C 1.983 178.582 176.600 -0.002 0.000 0.991 33 E CA 1.249 57.711 56.400 0.103 0.000 0.799 33 E CB -0.119 29.667 29.700 0.143 0.000 0.748 33 E HN 0.438 nan 8.360 nan 0.000 0.449 34 K N 0.755 121.127 120.400 -0.047 0.000 2.147 34 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 34 K C 2.093 178.607 176.600 -0.145 0.000 1.049 34 K CA 0.990 57.228 56.287 -0.082 0.000 0.936 34 K CB -0.043 32.408 32.500 -0.080 0.000 0.722 34 K HN -0.139 nan 8.250 nan 0.000 0.446 35 K N 0.061 120.342 120.400 -0.199 0.000 2.211 35 K HA -0.115 4.204 4.320 -0.001 0.000 0.203 35 K C 1.047 177.379 176.600 -0.446 0.000 1.050 35 K CA 1.669 57.764 56.287 -0.320 0.000 0.945 35 K CB 0.047 32.338 32.500 -0.349 0.000 0.732 35 K HN 0.295 nan 8.250 nan 0.000 0.451 36 G N -1.797 106.801 108.800 -0.336 0.000 2.192 36 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.193 36 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.193 36 G C -0.229 174.561 174.900 -0.183 0.000 0.999 36 G CA -0.165 44.756 45.100 -0.298 0.000 0.659 36 G HN 0.115 nan 8.290 nan 0.000 0.503 37 F N 0.970 120.953 119.950 0.056 0.000 2.399 37 F HA 0.588 5.114 4.527 -0.002 0.000 0.342 37 F C 0.945 176.948 175.800 0.339 0.000 1.106 37 F CA -0.966 57.133 58.000 0.166 0.000 1.196 37 F CB 1.482 40.523 39.000 0.070 0.000 1.163 37 F HN -0.055 nan 8.300 nan 0.000 0.547 38 V N 4.692 124.939 119.914 0.555 0.000 2.432 38 V HA 0.171 4.290 4.120 -0.001 0.000 0.275 38 V C -0.217 176.010 176.094 0.221 0.000 1.043 38 V CA -0.840 61.678 62.300 0.364 0.000 0.925 38 V CB 1.409 33.356 31.823 0.206 0.000 0.985 38 V HN 0.507 nan 8.190 nan 0.000 0.466 39 L N 6.930 128.134 121.223 -0.033 0.000 2.385 39 L HA 0.237 4.577 4.340 -0.001 0.000 0.281 39 L C 0.874 177.544 176.870 -0.334 0.000 1.106 39 L CA 0.584 55.063 54.840 -0.601 0.000 0.856 39 L CB 1.154 42.909 42.059 -0.506 0.000 1.186 39 L HN 0.625 nan 8.230 nan 0.000 0.453 40 V N 1.926 121.617 119.914 -0.372 0.000 3.643 40 V HA 0.661 4.781 4.120 -0.001 0.000 0.280 40 V C 0.636 176.526 176.094 -0.340 0.000 1.351 40 V CA 0.494 62.638 62.300 -0.260 0.000 1.073 40 V CB -0.253 31.456 31.823 -0.190 0.000 0.863 40 V HN 0.795 nan 8.190 nan 0.000 0.436 41 G N 0.418 108.928 108.800 -0.484 0.000 2.759 41 G HA2 0.655 4.614 3.960 -0.001 0.000 0.297 41 G HA3 0.655 4.614 3.960 -0.001 0.000 0.297 41 G C -2.155 172.498 174.900 -0.412 0.000 1.434 41 G CA -0.490 44.228 45.100 -0.636 0.000 0.980 41 G HN 0.527 nan 8.290 nan 0.000 0.531 42 L N 1.130 122.341 121.223 -0.020 0.000 2.592 42 L HA 0.879 5.219 4.340 -0.001 0.000 0.258 42 L C -1.211 175.815 176.870 0.259 0.000 0.926 42 L CA -0.623 54.306 54.840 0.148 0.000 0.885 42 L CB 2.060 44.109 42.059 -0.017 0.000 1.380 42 L HN 0.973 nan 8.230 nan 0.000 0.415 43 K N 3.113 123.647 120.400 0.224 0.000 2.653 43 K HA 0.393 4.712 4.320 -0.001 0.000 0.274 43 K C -2.096 174.543 176.600 0.064 0.000 0.974 43 K CA -0.924 55.437 56.287 0.123 0.000 0.868 43 K CB 1.283 33.850 32.500 0.113 0.000 1.408 43 K HN 0.675 nan 8.250 nan 0.000 0.397 44 Q N 3.174 122.997 119.800 0.038 0.000 2.245 44 Q HA 0.735 5.074 4.340 -0.001 0.000 0.256 44 Q C -1.133 174.877 176.000 0.016 0.000 0.942 44 Q CA -0.876 54.942 55.803 0.024 0.000 0.896 44 Q CB 1.257 30.005 28.738 0.016 0.000 1.272 44 Q HN 0.676 nan 8.270 nan 0.000 0.442 45 L N -0.393 120.843 121.223 0.021 0.000 2.775 45 L HA 0.675 5.014 4.340 -0.001 0.000 0.263 45 L C -1.602 175.275 176.870 0.012 0.000 1.017 45 L CA -1.235 53.610 54.840 0.009 0.000 0.891 45 L CB 1.647 43.707 42.059 0.001 0.000 1.482 45 L HN 0.344 nan 8.230 nan 0.000 0.410 46 V N 1.601 121.506 119.914 -0.015 0.000 2.311 46 V HA 0.414 4.533 4.120 -0.001 0.000 0.275 46 V C -1.985 174.080 176.094 -0.049 0.000 1.022 46 V CA -1.299 60.984 62.300 -0.028 0.000 0.830 46 V CB 0.680 32.479 31.823 -0.040 0.000 1.012 46 V HN 0.669 nan 8.190 nan 0.000 0.452 47 P HA 0.067 nan 4.420 nan 0.000 0.266 47 P C 0.139 177.353 177.300 -0.144 0.000 1.193 47 P CA 0.432 63.448 63.100 -0.140 0.000 0.770 47 P CB 0.421 32.050 31.700 -0.119 0.000 0.836 48 T N 0.794 115.232 114.554 -0.194 0.000 2.918 48 T HA 0.144 4.493 4.350 -0.001 0.000 0.283 48 T C 1.288 175.905 174.700 -0.138 0.000 1.001 48 T CA -0.667 61.346 62.100 -0.144 0.000 1.041 48 T CB 0.508 69.291 68.868 -0.143 0.000 1.028 48 T HN 0.353 nan 8.240 nan 0.000 0.511 49 K N 1.451 121.797 120.400 -0.090 0.000 2.032 49 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 49 K C 1.378 177.939 176.600 -0.065 0.000 1.048 49 K CA 2.437 58.684 56.287 -0.065 0.000 0.927 49 K CB -0.227 32.249 32.500 -0.039 0.000 0.712 49 K HN 0.644 nan 8.250 nan 0.000 0.441 50 D N 0.448 120.802 120.400 -0.076 0.000 2.144 50 D HA -0.161 4.478 4.640 -0.001 0.000 0.199 50 D C 1.713 177.941 176.300 -0.120 0.000 0.984 50 D CA 0.928 54.886 54.000 -0.069 0.000 0.834 50 D CB -0.016 40.742 40.800 -0.070 0.000 0.955 50 D HN 0.142 nan 8.370 nan 0.000 0.465 51 L N 0.682 121.774 121.223 -0.219 0.000 2.056 51 L HA -0.008 4.331 4.340 -0.001 0.000 0.207 51 L C 1.992 178.655 176.870 -0.344 0.000 1.078 51 L CA 1.719 56.329 54.840 -0.383 0.000 0.749 51 L CB -0.901 40.794 42.059 -0.607 0.000 0.901 51 L HN 0.009 nan 8.230 nan 0.000 0.433 52 A N -0.564 122.112 122.820 -0.239 0.000 1.902 52 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 52 A C 2.149 179.799 177.584 0.110 0.000 1.181 52 A CA 1.837 53.832 52.037 -0.069 0.000 0.623 52 A CB -0.668 18.329 19.000 -0.003 0.000 0.818 52 A HN 0.646 nan 8.150 nan 0.000 0.443 53 E N -0.625 119.633 120.200 0.096 0.000 2.110 53 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 53 E C 2.254 179.035 176.600 0.302 0.000 0.988 53 E CA 1.173 57.746 56.400 0.289 0.000 0.804 53 E CB -0.206 29.666 29.700 0.285 0.000 0.745 53 E HN 0.585 nan 8.360 nan 0.000 0.458 54 S N 0.133 115.902 115.700 0.116 0.000 2.368 54 S HA -0.205 4.264 4.470 -0.001 0.000 0.224 54 S C 1.983 176.625 174.600 0.070 0.000 1.029 54 S CA 1.412 59.648 58.200 0.060 0.000 0.988 54 S CB -0.226 62.954 63.200 -0.033 0.000 0.838 54 S HN 0.374 nan 8.310 nan 0.000 0.462 55 H N -0.406 118.621 119.070 -0.071 0.000 2.319 55 H HA -0.089 4.466 4.556 -0.002 0.000 0.297 55 H C 0.601 175.893 175.328 -0.059 0.000 1.097 55 H CA 2.253 58.236 56.048 -0.110 0.000 1.285 55 H CB -0.289 29.352 29.762 -0.202 0.000 1.368 55 H HN 0.509 nan 8.280 nan 0.000 0.495 56 Y N 0.021 120.473 120.300 0.253 0.000 2.645 56 Y HA 0.373 4.922 4.550 -0.002 0.000 0.307 56 Y C 1.891 178.011 175.900 0.366 0.000 1.151 56 Y CA 0.163 58.463 58.100 0.334 0.000 1.291 56 Y CB -0.541 38.205 38.460 0.476 0.000 1.135 56 Y HN 0.381 nan 8.280 nan 0.000 0.523 57 A N 0.632 123.619 122.820 0.279 0.000 1.948 57 A HA -0.299 4.020 4.320 -0.001 0.000 0.220 57 A C 2.220 179.799 177.584 -0.008 0.000 1.177 57 A CA 2.113 54.217 52.037 0.113 0.000 0.636 57 A CB -0.496 18.524 19.000 0.034 0.000 0.815 57 A HN 0.677 nan 8.150 nan 0.000 0.449 58 E N -1.293 118.878 120.200 -0.049 0.000 2.331 58 E HA -0.238 4.111 4.350 -0.001 0.000 0.199 58 E C 0.911 177.363 176.600 -0.248 0.000 1.008 58 E CA 1.401 57.691 56.400 -0.184 0.000 0.843 58 E CB -0.415 29.123 29.700 -0.271 0.000 0.761 58 E HN 0.780 nan 8.360 nan 0.000 0.507 59 H N 0.791 119.920 119.070 0.098 0.000 2.672 59 H HA 0.135 4.691 4.556 -0.001 0.000 0.277 59 H C 1.391 176.536 175.328 -0.306 0.000 1.074 59 H CA 0.740 56.790 56.048 0.004 0.000 1.173 59 H CB 0.452 30.351 29.762 0.228 0.000 1.558 59 H HN 0.356 nan 8.280 nan 0.000 0.539 60 K N 0.930 121.010 120.400 -0.533 0.000 2.286 60 K HA -0.184 4.135 4.320 -0.001 0.000 0.203 60 K C 1.199 177.396 176.600 -0.671 0.000 1.045 60 K CA 1.600 57.145 56.287 -1.238 0.000 0.935 60 K CB 0.250 32.248 32.500 -0.837 0.000 0.737 60 K HN -0.042 nan 8.250 nan 0.000 0.460 61 E N 0.743 120.729 120.200 -0.357 0.000 2.474 61 E HA 0.123 4.472 4.350 -0.001 0.000 0.195 61 E C -0.333 176.148 176.600 -0.198 0.000 1.039 61 E CA -0.018 56.247 56.400 -0.225 0.000 0.881 61 E CB 0.420 30.031 29.700 -0.149 0.000 0.970 61 E HN 0.249 nan 8.360 nan 0.000 0.486 62 R N 0.305 120.640 120.500 -0.275 0.000 2.536 62 R HA 0.243 4.582 4.340 -0.001 0.000 0.279 62 R C -1.627 174.468 176.300 -0.341 0.000 1.001 62 R CA -1.584 54.282 56.100 -0.390 0.000 1.027 62 R CB 0.479 30.287 30.300 -0.819 0.000 1.096 62 R HN -0.048 nan 8.270 nan 0.000 0.502 63 P HA -0.130 nan 4.420 nan 0.000 0.223 63 P C 0.607 177.898 177.300 -0.014 0.000 1.151 63 P CA 1.254 64.309 63.100 -0.076 0.000 0.787 63 P CB 0.105 31.805 31.700 -0.001 0.000 0.788 64 F N -3.484 116.489 119.950 0.038 0.000 2.732 64 F HA 0.300 4.827 4.527 -0.001 0.000 0.303 64 F C 1.724 177.517 175.800 -0.012 0.000 1.110 64 F CA -1.234 56.756 58.000 -0.016 0.000 1.355 64 F CB -1.505 37.447 39.000 -0.079 0.000 1.081 64 F HN -0.273 nan 8.300 nan 0.000 0.565 65 F N 2.333 122.150 119.950 -0.222 0.000 2.075 65 F HA 0.091 4.618 4.527 -0.001 0.000 0.297 65 F C 2.364 178.159 175.800 -0.009 0.000 1.113 65 F CA 1.786 59.722 58.000 -0.106 0.000 1.218 65 F CB -0.866 38.064 39.000 -0.117 0.000 0.984 65 F HN 0.087 nan 8.300 nan 0.000 0.472 66 G N -0.347 108.440 108.800 -0.021 0.000 2.469 66 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.219 66 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.219 66 G C 1.922 176.758 174.900 -0.107 0.000 1.150 66 G CA 0.835 45.872 45.100 -0.106 0.000 0.763 66 G HN 0.668 nan 8.290 nan 0.000 0.561 67 G N 0.696 109.479 108.800 -0.029 0.000 2.418 67 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.217 67 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.217 67 G C 1.818 176.708 174.900 -0.016 0.000 1.158 67 G CA 0.704 45.803 45.100 -0.002 0.000 0.771 67 G HN 0.421 nan 8.290 nan 0.000 0.545 68 L N 0.181 121.340 121.223 -0.106 0.000 2.046 68 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 68 L C 3.013 179.828 176.870 -0.093 0.000 1.077 68 L CA 0.598 55.308 54.840 -0.216 0.000 0.747 68 L CB -0.472 41.181 42.059 -0.677 0.000 0.896 68 L HN 0.106 nan 8.230 nan 0.000 0.432 69 V N -0.978 118.817 119.914 -0.199 0.000 2.307 69 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 69 V C 2.571 178.662 176.094 -0.005 0.000 1.045 69 V CA 1.989 64.233 62.300 -0.093 0.000 1.024 69 V CB -0.305 31.311 31.823 -0.345 0.000 0.651 69 V HN 0.374 nan 8.190 nan 0.000 0.449 70 S N -0.306 115.387 115.700 -0.012 0.000 2.359 70 S HA -0.209 4.260 4.470 -0.001 0.000 0.224 70 S C 1.803 176.460 174.600 0.095 0.000 1.035 70 S CA 1.973 60.194 58.200 0.035 0.000 1.018 70 S CB -0.467 62.760 63.200 0.044 0.000 0.876 70 S HN 0.563 nan 8.310 nan 0.000 0.448 71 F N 1.683 121.634 119.950 0.001 0.000 2.113 71 F HA 0.053 4.579 4.527 -0.002 0.000 0.297 71 F C 1.954 177.793 175.800 0.066 0.000 1.103 71 F CA 0.843 58.860 58.000 0.028 0.000 1.248 71 F CB -0.404 38.611 39.000 0.025 0.000 0.999 71 F HN 0.111 nan 8.300 nan 0.000 0.475 72 I N -0.026 120.589 120.570 0.075 0.000 2.567 72 I HA -0.237 3.932 4.170 -0.001 0.000 0.257 72 I C 1.651 177.737 176.117 -0.050 0.000 1.184 72 I CA 1.759 63.076 61.300 0.029 0.000 1.451 72 I CB -0.275 37.898 38.000 0.290 0.000 1.089 72 I HN 0.359 nan 8.210 nan 0.000 0.441 73 T N -3.542 110.981 114.554 -0.052 0.000 3.122 73 T HA 0.087 4.437 4.350 -0.001 0.000 0.250 73 T C 1.593 176.238 174.700 -0.093 0.000 1.067 73 T CA 0.382 62.443 62.100 -0.065 0.000 0.966 73 T CB -0.178 68.662 68.868 -0.047 0.000 1.002 73 T HN 0.381 nan 8.240 nan 0.000 0.542 74 S N 0.119 115.725 115.700 -0.157 0.000 2.496 74 S HA 0.518 4.988 4.470 -0.001 0.000 0.224 74 S C 1.072 175.588 174.600 -0.140 0.000 0.996 74 S CA 0.095 58.212 58.200 -0.138 0.000 0.927 74 S CB -0.028 63.086 63.200 -0.144 0.000 0.774 74 S HN 0.854 nan 8.310 nan 0.000 0.524 75 G N 1.113 109.809 108.800 -0.173 0.000 2.548 75 G HA2 0.538 4.497 3.960 -0.001 0.000 0.301 75 G HA3 0.538 4.497 3.960 -0.001 0.000 0.301 75 G C -3.458 171.382 174.900 -0.100 0.000 1.349 75 G CA -1.201 43.826 45.100 -0.122 0.000 0.792 75 G HN 0.048 nan 8.290 nan 0.000 0.481 76 P HA 0.337 nan 4.420 nan 0.000 0.266 76 P C -0.626 176.653 177.300 -0.035 0.000 1.195 76 P CA 0.118 63.196 63.100 -0.038 0.000 0.768 76 P CB 1.531 33.216 31.700 -0.026 0.000 0.838 77 V N 3.944 123.857 119.914 -0.001 0.000 2.735 77 V HA 0.225 4.344 4.120 -0.001 0.000 0.310 77 V C 0.088 176.190 176.094 0.013 0.000 1.061 77 V CA -0.812 61.495 62.300 0.012 0.000 0.913 77 V CB 2.618 34.484 31.823 0.072 0.000 1.005 77 V HN 0.242 nan 8.190 nan 0.000 0.428 78 V N 4.214 124.120 119.914 -0.014 0.000 2.311 78 V HA 0.661 4.780 4.120 -0.001 0.000 0.275 78 V C 0.494 176.550 176.094 -0.062 0.000 1.022 78 V CA -0.405 61.888 62.300 -0.012 0.000 0.830 78 V CB 1.267 33.089 31.823 -0.002 0.000 1.012 78 V HN 0.975 nan 8.190 nan 0.000 0.452 79 A N 7.729 130.531 122.820 -0.029 0.000 2.310 79 A HA 0.977 5.296 4.320 -0.001 0.000 0.299 79 A C -0.224 177.456 177.584 0.159 0.000 1.147 79 A CA -0.452 51.547 52.037 -0.062 0.000 0.818 79 A CB 0.796 19.815 19.000 0.032 0.000 1.096 79 A HN 0.979 nan 8.150 nan 0.000 0.495 80 M N 0.805 120.389 119.600 -0.027 0.000 2.644 80 M HA 0.759 5.238 4.480 -0.001 0.000 0.273 80 M C -1.906 174.248 176.300 -0.243 0.000 1.253 80 M CA -0.828 54.426 55.300 -0.076 0.000 0.852 80 M CB 2.025 34.511 32.600 -0.190 0.000 1.708 80 M HN 0.226 nan 8.290 nan 0.000 0.471 81 V N 1.786 121.442 119.914 -0.429 0.000 2.577 81 V HA 0.618 4.737 4.120 -0.001 0.000 0.303 81 V C -1.547 174.269 176.094 -0.464 0.000 1.042 81 V CA -0.302 61.786 62.300 -0.353 0.000 0.872 81 V CB 1.847 33.435 31.823 -0.393 0.000 0.998 81 V HN 0.736 nan 8.190 nan 0.000 0.423 82 F N 2.412 122.219 119.950 -0.238 0.000 2.495 82 F HA 0.586 5.112 4.527 -0.001 0.000 0.327 82 F C 0.273 175.968 175.800 -0.175 0.000 1.103 82 F CA -0.493 57.389 58.000 -0.197 0.000 0.949 82 F CB 1.974 40.798 39.000 -0.294 0.000 1.142 82 F HN 0.524 nan 8.300 nan 0.000 0.457 83 E N 1.778 122.070 120.200 0.153 0.000 2.212 83 E HA 0.743 5.093 4.350 -0.001 0.000 0.268 83 E C -0.574 176.186 176.600 0.268 0.000 0.902 83 E CA -0.676 55.790 56.400 0.110 0.000 0.779 83 E CB 1.948 31.690 29.700 0.070 0.000 1.172 83 E HN 0.858 nan 8.360 nan 0.000 0.409 84 G N 2.678 111.612 108.800 0.223 0.000 2.328 84 G HA2 0.016 3.975 3.960 -0.001 0.000 0.299 84 G HA3 0.016 3.975 3.960 -0.001 0.000 0.299 84 G C -1.462 173.638 174.900 0.334 0.000 1.435 84 G CA -1.026 44.350 45.100 0.460 0.000 0.865 84 G HN 0.525 nan 8.290 nan 0.000 0.601 85 K N 0.190 120.832 120.400 0.403 0.000 2.472 85 K HA 0.401 4.720 4.320 -0.001 0.000 0.280 85 K C 1.384 178.162 176.600 0.297 0.000 1.028 85 K CA 1.183 57.632 56.287 0.269 0.000 1.045 85 K CB -0.024 32.672 32.500 0.327 0.000 0.902 85 K HN 2.133 nan 8.250 nan 0.000 0.478 86 G N 3.036 111.928 108.800 0.154 0.000 2.361 86 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.294 86 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.294 86 G C 0.616 175.568 174.900 0.085 0.000 1.004 86 G CA 0.460 45.629 45.100 0.116 0.000 0.870 86 G HN 0.583 nan 8.290 nan 0.000 0.510 87 V N -0.670 119.217 119.914 -0.045 0.000 2.490 87 V HA -0.187 3.932 4.120 -0.001 0.000 0.250 87 V C 2.753 178.661 176.094 -0.311 0.000 1.061 87 V CA 2.660 64.668 62.300 -0.485 0.000 1.064 87 V CB -0.119 31.257 31.823 -0.744 0.000 0.670 87 V HN 0.415 nan 8.190 nan 0.000 0.461 88 V N 0.527 120.353 119.914 -0.147 0.000 2.233 88 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 88 V C 2.788 178.852 176.094 -0.050 0.000 1.050 88 V CA 2.396 64.640 62.300 -0.093 0.000 1.010 88 V CB -1.263 30.537 31.823 -0.039 0.000 0.637 88 V HN 0.641 nan 8.190 nan 0.000 0.444 89 A N -1.057 121.758 122.820 -0.009 0.000 1.929 89 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 89 A C 2.531 180.143 177.584 0.046 0.000 1.176 89 A CA 1.942 53.991 52.037 0.021 0.000 0.628 89 A CB -0.671 18.350 19.000 0.034 0.000 0.816 89 A HN 0.474 nan 8.150 nan 0.000 0.444 90 S N -0.208 115.538 115.700 0.077 0.000 2.368 90 S HA -0.044 4.425 4.470 -0.001 0.000 0.225 90 S C 2.195 176.894 174.600 0.165 0.000 1.030 90 S CA 1.551 59.849 58.200 0.164 0.000 0.999 90 S CB -0.463 62.959 63.200 0.371 0.000 0.844 90 S HN 0.793 nan 8.310 nan 0.000 0.459 91 A N 1.654 124.525 122.820 0.085 0.000 1.902 91 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 91 A C 2.253 179.914 177.584 0.128 0.000 1.181 91 A CA 1.483 53.614 52.037 0.157 0.000 0.623 91 A CB -0.595 18.336 19.000 -0.115 0.000 0.818 91 A HN 0.624 nan 8.150 nan 0.000 0.443 92 R N -1.357 119.169 120.500 0.045 0.000 2.092 92 R HA -0.044 4.295 4.340 -0.001 0.000 0.231 92 R C 2.056 178.384 176.300 0.046 0.000 1.119 92 R CA 1.226 57.345 56.100 0.032 0.000 0.970 92 R CB -0.479 29.827 30.300 0.010 0.000 0.864 92 R HN 0.461 nan 8.270 nan 0.000 0.440 93 L N 0.717 121.971 121.223 0.052 0.000 2.083 93 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 93 L C 2.005 178.894 176.870 0.031 0.000 1.083 93 L CA 1.707 56.571 54.840 0.040 0.000 0.752 93 L CB -0.155 41.931 42.059 0.045 0.000 0.899 93 L HN 0.157 nan 8.230 nan 0.000 0.433 94 M N -1.684 117.945 119.600 0.048 0.000 2.394 94 M HA -0.136 4.343 4.480 -0.001 0.000 0.264 94 M C 1.744 178.046 176.300 0.004 0.000 1.073 94 M CA 0.813 56.109 55.300 -0.007 0.000 1.111 94 M CB -0.071 32.489 32.600 -0.068 0.000 1.401 94 M HN 0.191 nan 8.290 nan 0.000 0.448 95 I N -0.411 120.194 120.570 0.058 0.000 2.333 95 I HA 0.065 4.234 4.170 -0.001 0.000 0.246 95 I C 1.566 177.705 176.117 0.037 0.000 1.106 95 I CA 1.532 62.871 61.300 0.065 0.000 1.411 95 I CB -1.296 36.747 38.000 0.071 0.000 1.082 95 I HN 0.423 nan 8.210 nan 0.000 0.420 96 G N 0.593 109.408 108.800 0.026 0.000 2.395 96 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.201 96 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.201 96 G C -0.368 174.544 174.900 0.019 0.000 1.206 96 G CA -0.071 45.037 45.100 0.014 0.000 1.210 96 G HN 0.412 nan 8.290 nan 0.000 0.557 97 V N -2.972 116.952 119.914 0.016 0.000 3.158 97 V HA 0.851 4.970 4.120 -0.001 0.000 0.315 97 V C 1.553 177.660 176.094 0.022 0.000 1.148 97 V CA 0.818 63.129 62.300 0.019 0.000 1.042 97 V CB 0.818 32.648 31.823 0.012 0.000 1.101 97 V HN 1.258 nan 8.190 nan 0.000 0.448 98 T N 1.148 115.716 114.554 0.022 0.000 2.624 98 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 98 T C 0.968 175.668 174.700 0.001 0.000 1.041 98 T CA 2.620 64.730 62.100 0.017 0.000 1.159 98 T CB -0.518 68.353 68.868 0.006 0.000 0.863 98 T HN 0.854 nan 8.240 nan 0.000 0.434 99 N N 1.779 120.475 118.700 -0.007 0.000 2.406 99 N HA 0.164 4.903 4.740 -0.001 0.000 0.251 99 N C -2.211 173.295 175.510 -0.006 0.000 1.069 99 N CA -2.295 50.747 53.050 -0.014 0.000 0.947 99 N CB 1.556 40.031 38.487 -0.020 0.000 1.111 99 N HN -0.055 nan 8.380 nan 0.000 0.497 100 P HA -0.123 nan 4.420 nan 0.000 0.217 100 P C 1.232 178.528 177.300 -0.007 0.000 1.148 100 P CA 1.082 64.185 63.100 0.005 0.000 0.828 100 P CB 0.282 31.991 31.700 0.016 0.000 0.783 101 L N -1.554 119.663 121.223 -0.011 0.000 2.201 101 L HA -0.095 4.244 4.340 -0.001 0.000 0.212 101 L C 2.140 179.001 176.870 -0.016 0.000 1.105 101 L CA 1.341 56.172 54.840 -0.015 0.000 0.775 101 L CB -0.816 41.234 42.059 -0.015 0.000 0.913 101 L HN -0.036 nan 8.230 nan 0.000 0.440 102 A N -1.394 121.418 122.820 -0.014 0.000 2.275 102 A HA 0.147 4.466 4.320 -0.001 0.000 0.212 102 A C 1.004 178.580 177.584 -0.013 0.000 1.201 102 A CA -0.080 51.950 52.037 -0.013 0.000 0.843 102 A CB -0.020 18.974 19.000 -0.009 0.000 0.873 102 A HN 0.225 nan 8.150 nan 0.000 0.492 103 S N 1.097 116.788 115.700 -0.015 0.000 2.523 103 S HA 0.532 5.001 4.470 -0.001 0.000 0.275 103 S C 0.546 175.127 174.600 -0.030 0.000 1.281 103 S CA -0.166 58.024 58.200 -0.017 0.000 1.050 103 S CB 1.110 64.303 63.200 -0.012 0.000 0.937 103 S HN 0.641 nan 8.310 nan 0.000 0.492 104 A N 5.042 127.844 122.820 -0.031 0.000 2.445 104 A HA 0.453 4.773 4.320 -0.001 0.000 0.242 104 A C -2.422 175.125 177.584 -0.061 0.000 1.075 104 A CA -1.251 50.761 52.037 -0.041 0.000 0.777 104 A CB -0.541 18.439 19.000 -0.034 0.000 1.013 104 A HN 0.480 nan 8.150 nan 0.000 0.493 105 P HA 0.317 nan 4.420 nan 0.000 0.266 105 P C 1.037 178.278 177.300 -0.099 0.000 1.195 105 P CA 1.610 64.651 63.100 -0.099 0.000 0.768 105 P CB 0.805 32.454 31.700 -0.086 0.000 0.838 106 G N 1.280 110.001 108.800 -0.131 0.000 2.307 106 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.210 106 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.210 106 G C 0.331 175.165 174.900 -0.110 0.000 1.005 106 G CA 0.203 45.234 45.100 -0.114 0.000 0.634 106 G HN 0.795 nan 8.290 nan 0.000 0.496 107 S N 0.380 116.021 115.700 -0.098 0.000 2.652 107 S HA 0.725 5.194 4.470 -0.001 0.000 0.270 107 S C 1.577 176.136 174.600 -0.069 0.000 1.243 107 S CA -0.150 58.009 58.200 -0.069 0.000 0.999 107 S CB 1.683 64.859 63.200 -0.039 0.000 0.973 107 S HN 0.363 nan 8.310 nan 0.000 0.544 108 I N 0.934 121.504 120.570 0.000 0.000 2.099 108 I HA -0.194 3.975 4.170 -0.001 0.000 0.239 108 I C 2.933 179.125 176.117 0.125 0.000 1.066 108 I CA 1.455 62.825 61.300 0.116 0.000 1.324 108 I CB -0.370 37.723 38.000 0.155 0.000 1.037 108 I HN 0.687 nan 8.210 nan 0.000 0.401 109 R N 0.619 121.167 120.500 0.080 0.000 2.115 109 R HA -0.084 4.255 4.340 -0.001 0.000 0.230 109 R C 2.404 178.707 176.300 0.006 0.000 1.111 109 R CA 1.242 57.384 56.100 0.069 0.000 0.976 109 R CB -0.622 29.709 30.300 0.052 0.000 0.870 109 R HN 0.483 nan 8.270 nan 0.000 0.445 110 G N 1.050 109.824 108.800 -0.043 0.000 2.418 110 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 110 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 110 G C 0.871 175.674 174.900 -0.161 0.000 1.158 110 G CA 0.860 45.910 45.100 -0.084 0.000 0.771 110 G HN 0.220 nan 8.290 nan 0.000 0.545 111 D N -0.357 119.859 120.400 -0.307 0.000 2.271 111 D HA 0.075 4.714 4.640 -0.001 0.000 0.206 111 D C 1.299 177.191 176.300 -0.679 0.000 0.967 111 D CA 0.549 54.184 54.000 -0.609 0.000 0.867 111 D CB 0.069 40.245 40.800 -1.040 0.000 0.960 111 D HN 0.434 nan 8.370 nan 0.000 0.509 112 F N -0.148 119.801 119.950 -0.003 0.000 2.831 112 F HA 0.332 4.857 4.527 -0.002 0.000 0.334 112 F C 1.343 177.147 175.800 0.007 0.000 1.071 112 F CA -0.539 57.463 58.000 0.003 0.000 1.172 112 F CB 0.454 39.459 39.000 0.009 0.000 1.054 112 F HN -0.239 nan 8.300 nan 0.000 0.572 113 G N -0.021 108.868 108.800 0.147 0.000 2.417 113 G HA2 0.486 4.445 3.960 -0.001 0.000 0.334 113 G HA3 0.486 4.445 3.960 -0.001 0.000 0.334 113 G C -0.325 174.601 174.900 0.043 0.000 1.150 113 G CA -0.240 44.916 45.100 0.093 0.000 0.923 113 G HN -0.036 nan 8.290 nan 0.000 0.485 114 V N 0.073 120.004 119.914 0.028 0.000 3.432 114 V HA 0.320 4.439 4.120 -0.001 0.000 0.290 114 V C -0.840 175.249 176.094 -0.008 0.000 1.591 114 V CA 0.201 62.506 62.300 0.008 0.000 1.069 114 V CB 0.354 32.183 31.823 0.011 0.000 0.892 114 V HN 0.714 nan 8.190 nan 0.000 0.436 115 D N -1.663 118.729 120.400 -0.014 0.000 2.977 115 D HA 0.228 4.867 4.640 -0.001 0.000 0.220 115 D C 0.544 176.814 176.300 -0.049 0.000 1.267 115 D CA 0.322 54.299 54.000 -0.038 0.000 0.884 115 D CB 2.426 43.195 40.800 -0.052 0.000 1.667 115 D HN -0.159 nan 8.370 nan 0.000 0.536 116 V N 3.720 123.596 119.914 -0.063 0.000 2.469 116 V HA 0.005 4.124 4.120 -0.001 0.000 0.251 116 V C 1.737 177.766 176.094 -0.108 0.000 1.064 116 V CA 2.730 64.984 62.300 -0.077 0.000 1.066 116 V CB -0.507 31.257 31.823 -0.098 0.000 0.667 116 V HN 0.710 nan 8.190 nan 0.000 0.461 117 G N -0.324 108.392 108.800 -0.140 0.000 2.598 117 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.215 117 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.215 117 G C 1.020 175.759 174.900 -0.267 0.000 1.131 117 G CA -0.017 44.959 45.100 -0.205 0.000 0.785 117 G HN 0.445 nan 8.290 nan 0.000 0.539 118 R N 0.865 121.262 120.500 -0.172 0.000 2.738 118 R HA 0.115 4.454 4.340 -0.001 0.000 0.280 118 R C -0.206 176.089 176.300 -0.008 0.000 1.456 118 R CA -0.394 55.626 56.100 -0.133 0.000 1.612 118 R CB 0.174 30.400 30.300 -0.123 0.000 1.286 118 R HN 0.380 nan 8.270 nan 0.000 0.660 119 N N 1.096 119.812 118.700 0.026 0.000 2.346 119 N HA 0.052 4.791 4.740 -0.001 0.000 0.225 119 N C 0.956 176.531 175.510 0.109 0.000 1.144 119 N CA -0.289 52.799 53.050 0.063 0.000 0.837 119 N CB -0.267 38.251 38.487 0.050 0.000 1.069 119 N HN 0.495 nan 8.380 nan 0.000 0.487 120 I N -2.121 118.527 120.570 0.129 0.000 4.237 120 I HA -0.397 3.773 4.170 -0.001 0.000 0.089 120 I C 0.382 176.580 176.117 0.135 0.000 0.547 120 I CA 1.713 63.093 61.300 0.134 0.000 1.130 120 I CB -0.863 37.208 38.000 0.119 0.000 1.005 120 I HN 0.408 nan 8.210 nan 0.000 0.181 121 I N -1.092 119.561 120.570 0.138 0.000 3.095 121 I HA 0.535 4.704 4.170 -0.001 0.000 0.310 121 I C -0.796 175.417 176.117 0.160 0.000 1.196 121 I CA -0.716 60.657 61.300 0.123 0.000 0.985 121 I CB 2.266 40.321 38.000 0.092 0.000 1.250 121 I HN 0.197 nan 8.210 nan 0.000 0.446 122 H N 3.594 122.693 119.070 0.048 0.000 2.622 122 H HA 0.820 5.375 4.556 -0.001 0.000 0.363 122 H C -0.971 174.358 175.328 0.002 0.000 1.151 122 H CA -0.286 55.819 56.048 0.095 0.000 1.184 122 H CB 2.131 32.002 29.762 0.182 0.000 1.643 122 H HN 0.744 nan 8.280 nan 0.000 0.531 123 G N 2.041 110.302 108.800 -0.898 0.000 2.701 123 G HA2 0.377 4.336 3.960 -0.001 0.000 0.300 123 G HA3 0.377 4.336 3.960 -0.001 0.000 0.300 123 G C -1.103 173.460 174.900 -0.561 0.000 1.410 123 G CA -0.837 43.918 45.100 -0.575 0.000 1.014 123 G HN 0.705 nan 8.290 nan 0.000 0.509 124 S N 0.762 116.349 115.700 -0.189 0.000 2.558 124 S HA 0.066 4.535 4.470 -0.001 0.000 0.293 124 S C 1.102 175.691 174.600 -0.018 0.000 1.292 124 S CA 0.482 58.698 58.200 0.026 0.000 1.063 124 S CB 1.053 64.317 63.200 0.106 0.000 0.831 124 S HN 0.823 nan 8.310 nan 0.000 0.499 125 D N 0.050 120.471 120.400 0.035 0.000 2.339 125 D HA 0.061 4.700 4.640 -0.001 0.000 0.217 125 D C 0.468 176.786 176.300 0.030 0.000 1.050 125 D CA 0.109 54.128 54.000 0.031 0.000 0.856 125 D CB -0.023 40.814 40.800 0.061 0.000 0.922 125 D HN 0.441 nan 8.370 nan 0.000 0.518 126 S N -2.157 113.563 115.700 0.033 0.000 2.615 126 S HA 0.272 4.741 4.470 -0.001 0.000 0.268 126 S C 0.499 175.116 174.600 0.028 0.000 1.146 126 S CA -0.444 57.772 58.200 0.027 0.000 0.818 126 S CB 1.218 64.435 63.200 0.028 0.000 1.111 126 S HN -0.205 nan 8.310 nan 0.000 0.465 127 V N 1.360 121.287 119.914 0.021 0.000 2.407 127 V HA -0.125 3.995 4.120 -0.001 0.000 0.248 127 V C 2.713 178.823 176.094 0.026 0.000 1.055 127 V CA 2.472 64.784 62.300 0.020 0.000 1.049 127 V CB -0.969 30.862 31.823 0.014 0.000 0.662 127 V HN 1.003 nan 8.190 nan 0.000 0.455 128 E N 0.058 120.273 120.200 0.025 0.000 2.051 128 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 128 E C 2.343 178.963 176.600 0.033 0.000 0.991 128 E CA 1.636 58.050 56.400 0.024 0.000 0.799 128 E CB -0.073 29.638 29.700 0.018 0.000 0.748 128 E HN 0.599 nan 8.360 nan 0.000 0.449 129 S N 0.559 116.283 115.700 0.041 0.000 2.368 129 S HA -0.140 4.329 4.470 -0.001 0.000 0.225 129 S C 2.015 176.666 174.600 0.086 0.000 1.030 129 S CA 0.890 59.124 58.200 0.056 0.000 0.999 129 S CB -0.256 62.985 63.200 0.069 0.000 0.844 129 S HN 0.471 nan 8.310 nan 0.000 0.459 130 A N 3.220 126.092 122.820 0.087 0.000 1.851 130 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 130 A C 1.938 179.582 177.584 0.099 0.000 1.195 130 A CA 1.797 53.901 52.037 0.113 0.000 0.622 130 A CB -0.889 18.153 19.000 0.069 0.000 0.831 130 A HN 0.472 nan 8.150 nan 0.000 0.444 131 N N -0.514 118.224 118.700 0.062 0.000 2.149 131 N HA -0.186 4.553 4.740 -0.001 0.000 0.188 131 N C 1.840 177.381 175.510 0.052 0.000 1.019 131 N CA 1.553 54.633 53.050 0.051 0.000 0.857 131 N CB -0.515 37.992 38.487 0.032 0.000 0.997 131 N HN 0.667 nan 8.380 nan 0.000 0.426 132 R N 1.337 121.865 120.500 0.047 0.000 2.066 132 R HA -0.053 4.286 4.340 -0.001 0.000 0.232 132 R C 1.664 177.991 176.300 0.044 0.000 1.131 132 R CA 1.280 57.401 56.100 0.035 0.000 0.955 132 R CB 0.050 30.365 30.300 0.023 0.000 0.851 132 R HN 0.285 nan 8.270 nan 0.000 0.432 133 E N 0.302 120.539 120.200 0.062 0.000 2.072 133 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 133 E C 2.081 178.666 176.600 -0.025 0.000 0.985 133 E CA 1.334 57.758 56.400 0.039 0.000 0.801 133 E CB -0.072 29.668 29.700 0.066 0.000 0.750 133 E HN 0.390 nan 8.360 nan 0.000 0.452 134 I N 1.263 121.874 120.570 0.067 0.000 2.208 134 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 134 I C 2.497 178.721 176.117 0.178 0.000 1.097 134 I CA 1.030 62.432 61.300 0.171 0.000 1.363 134 I CB -0.291 37.802 38.000 0.155 0.000 1.051 134 I HN 0.094 nan 8.210 nan 0.000 0.413 135 A N 0.434 123.315 122.820 0.102 0.000 2.015 135 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 135 A C 2.305 179.917 177.584 0.045 0.000 1.163 135 A CA 1.123 53.205 52.037 0.075 0.000 0.646 135 A CB -0.539 18.485 19.000 0.041 0.000 0.806 135 A HN 0.374 nan 8.150 nan 0.000 0.448 136 L N -2.598 118.640 121.223 0.024 0.000 2.044 136 L HA -0.149 4.190 4.340 -0.001 0.000 0.205 136 L C 2.466 179.236 176.870 -0.166 0.000 1.075 136 L CA 1.187 55.974 54.840 -0.087 0.000 0.747 136 L CB -0.323 41.660 42.059 -0.127 0.000 0.903 136 L HN 0.635 nan 8.230 nan 0.000 0.435 137 W N -1.368 119.767 121.300 -0.275 0.000 2.640 137 W HA 0.064 4.724 4.660 -0.001 0.000 0.268 137 W C 0.389 176.673 176.519 -0.392 0.000 1.263 137 W CA -0.262 56.862 57.345 -0.368 0.000 1.344 137 W CB -0.032 29.099 29.460 -0.548 0.000 1.093 137 W HN -0.177 nan 8.180 nan 0.000 0.603 138 F N 0.900 120.936 119.950 0.143 0.000 2.495 138 F HA 0.371 4.897 4.527 -0.002 0.000 0.327 138 F C 0.582 176.409 175.800 0.044 0.000 1.103 138 F CA -1.515 56.543 58.000 0.098 0.000 0.949 138 F CB 1.159 40.222 39.000 0.105 0.000 1.142 138 F HN -0.529 nan 8.300 nan 0.000 0.457 139 K N 3.522 124.055 120.400 0.221 0.000 2.154 139 K HA 0.214 4.533 4.320 -0.001 0.000 0.264 139 K C -1.836 174.843 176.600 0.133 0.000 1.008 139 K CA -1.380 54.982 56.287 0.124 0.000 0.937 139 K CB 0.748 33.296 32.500 0.080 0.000 1.002 139 K HN 0.243 nan 8.250 nan 0.000 0.469 140 P HA -0.185 nan 4.420 nan 0.000 0.216 140 P C 0.242 177.570 177.300 0.047 0.000 1.150 140 P CA 1.351 64.484 63.100 0.055 0.000 0.837 140 P CB 0.218 31.938 31.700 0.034 0.000 0.786 141 E N -0.124 120.107 120.200 0.051 0.000 2.204 141 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 141 E C 1.274 177.905 176.600 0.053 0.000 0.990 141 E CA 0.847 57.273 56.400 0.042 0.000 0.821 141 E CB -0.445 29.279 29.700 0.039 0.000 0.750 141 E HN 0.524 nan 8.360 nan 0.000 0.477 142 E N 0.447 120.705 120.200 0.096 0.000 2.476 142 E HA 0.081 4.430 4.350 -0.001 0.000 0.191 142 E C -0.051 176.562 176.600 0.023 0.000 1.064 142 E CA 0.101 56.578 56.400 0.128 0.000 0.866 142 E CB 0.197 30.088 29.700 0.319 0.000 0.952 142 E HN 0.192 nan 8.360 nan 0.000 0.492 143 L N 1.692 122.900 121.223 -0.024 0.000 2.341 143 L HA 0.375 4.714 4.340 -0.001 0.000 0.278 143 L C -0.073 176.756 176.870 -0.069 0.000 1.005 143 L CA -0.878 53.897 54.840 -0.108 0.000 0.818 143 L CB 1.785 43.779 42.059 -0.108 0.000 1.259 143 L HN -0.023 nan 8.230 nan 0.000 0.418 144 L N 1.873 123.044 121.223 -0.086 0.000 2.483 144 L HA 0.100 4.439 4.340 -0.001 0.000 0.276 144 L C 1.321 178.167 176.870 -0.039 0.000 1.213 144 L CA 0.199 55.007 54.840 -0.053 0.000 0.843 144 L CB 0.856 42.882 42.059 -0.055 0.000 1.107 144 L HN 0.817 nan 8.230 nan 0.000 0.487 145 T N -3.105 111.436 114.554 -0.023 0.000 2.969 145 T HA 0.049 4.398 4.350 -0.001 0.000 0.250 145 T C 0.401 175.095 174.700 -0.010 0.000 1.021 145 T CA -0.373 61.717 62.100 -0.015 0.000 1.003 145 T CB 0.201 69.064 68.868 -0.009 0.000 1.040 145 T HN 0.593 nan 8.240 nan 0.000 0.492 146 E N 2.545 122.740 120.200 -0.008 0.000 2.035 146 E HA 0.439 4.788 4.350 -0.001 0.000 0.271 146 E C 0.091 176.693 176.600 0.003 0.000 0.953 146 E CA -0.550 55.850 56.400 -0.001 0.000 0.777 146 E CB 1.737 31.437 29.700 0.001 0.000 1.104 146 E HN 0.169 nan 8.360 nan 0.000 0.408 147 V N 2.531 122.450 119.914 0.008 0.000 2.490 147 V HA 0.017 4.136 4.120 -0.001 0.000 0.238 147 V C 0.314 176.430 176.094 0.036 0.000 1.056 147 V CA 0.738 63.052 62.300 0.023 0.000 1.075 147 V CB -0.734 31.105 31.823 0.027 0.000 0.746 147 V HN 0.859 nan 8.190 nan 0.000 0.479 148 K N 1.437 121.857 120.400 0.033 0.000 6.399 148 K HA -0.113 4.206 4.320 -0.001 0.000 0.786 148 K C -2.451 174.191 176.600 0.069 0.000 1.948 148 K CA 0.278 56.590 56.287 0.041 0.000 1.668 148 K CB -1.660 30.861 32.500 0.035 0.000 2.091 148 K HN 0.462 nan 8.250 nan 0.000 0.304 149 P HA 0.060 nan 4.420 nan 0.000 0.271 149 P C -0.571 176.821 177.300 0.154 0.000 1.220 149 P CA -0.095 63.095 63.100 0.150 0.000 0.768 149 P CB 0.645 32.406 31.700 0.102 0.000 0.848 150 N N 4.373 123.180 118.700 0.180 0.000 2.442 150 N HA 0.062 4.801 4.740 -0.001 0.000 0.265 150 N C -1.063 174.500 175.510 0.089 0.000 1.138 150 N CA -1.644 51.462 53.050 0.094 0.000 0.956 150 N CB 0.807 39.319 38.487 0.043 0.000 1.067 150 N HN 0.266 nan 8.380 nan 0.000 0.474 151 P HA -0.139 nan 4.420 nan 0.000 0.221 151 P C 0.100 177.409 177.300 0.015 0.000 1.145 151 P CA 1.150 64.281 63.100 0.051 0.000 0.795 151 P CB 0.290 32.011 31.700 0.035 0.000 0.775 152 N N -0.488 118.202 118.700 -0.016 0.000 2.416 152 N HA 0.050 4.789 4.740 -0.001 0.000 0.177 152 N C 1.854 177.297 175.510 -0.112 0.000 1.036 152 N CA 0.632 53.653 53.050 -0.050 0.000 0.901 152 N CB -0.175 38.283 38.487 -0.049 0.000 0.976 152 N HN 0.289 nan 8.380 nan 0.000 0.444 153 L N -0.927 120.192 121.223 -0.173 0.000 2.253 153 L HA 0.100 4.439 4.340 -0.001 0.000 0.205 153 L C -0.075 176.464 176.870 -0.552 0.000 1.078 153 L CA 0.629 55.216 54.840 -0.421 0.000 0.805 153 L CB -0.038 41.659 42.059 -0.604 0.000 0.963 153 L HN -0.009 nan 8.230 nan 0.000 0.459 154 Y N -0.274 120.023 120.300 -0.006 0.000 2.468 154 Y HA 0.359 4.908 4.550 -0.001 0.000 0.342 154 Y C 0.348 176.249 175.900 0.002 0.000 1.021 154 Y CA -1.375 56.726 58.100 0.002 0.000 1.079 154 Y CB 1.203 39.671 38.460 0.013 0.000 1.226 154 Y HN -0.090 nan 8.280 nan 0.000 0.460 155 E N 0.000 120.308 120.200 0.180 0.000 2.725 155 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 155 E CA 0.000 56.458 56.400 0.097 0.000 0.976 155 E CB 0.000 29.744 29.700 0.073 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440