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_F 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 0.000 176.048 176.094 -0.076 0.000 1.182 6 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 6 V CB 0.000 31.799 31.823 -0.041 0.000 1.184 7 N N 1.985 120.583 118.700 -0.171 0.000 2.449 7 N HA 0.126 4.861 4.740 -0.009 0.000 0.191 7 N C 0.656 176.074 175.510 -0.154 0.000 1.161 7 N CA 0.160 53.029 53.050 -0.303 0.000 0.863 7 N CB 0.166 38.197 38.487 -0.759 0.000 0.980 7 N HN 0.482 nan 8.380 nan 0.000 0.458 8 K N 0.717 121.071 120.400 -0.076 0.000 2.373 8 K HA 0.065 4.380 4.320 -0.009 0.000 0.202 8 K C 0.031 176.628 176.600 -0.005 0.000 1.025 8 K CA -0.112 56.157 56.287 -0.030 0.000 1.115 8 K CB 0.508 32.989 32.500 -0.033 0.000 0.858 8 K HN 0.253 nan 8.250 nan 0.000 0.525 9 E N 1.838 122.040 120.200 0.003 0.000 2.437 9 E HA -0.032 4.313 4.350 -0.009 0.000 0.263 9 E C -0.579 176.020 176.600 -0.002 0.000 1.030 9 E CA 0.502 56.904 56.400 0.004 0.000 0.934 9 E CB 0.596 30.304 29.700 0.013 0.000 0.943 9 E HN 0.067 nan 8.360 nan 0.000 0.444 10 R N 1.499 121.989 120.500 -0.017 0.000 2.771 10 R HA 0.445 4.780 4.340 -0.009 0.000 0.274 10 R C -1.042 175.235 176.300 -0.039 0.000 0.987 10 R CA -0.768 55.311 56.100 -0.034 0.000 0.908 10 R CB 2.396 32.677 30.300 -0.030 0.000 1.213 10 R HN 0.491 nan 8.270 nan 0.000 0.468 11 T N 0.843 115.360 114.554 -0.061 0.000 2.900 11 T HA 0.485 4.830 4.350 -0.009 0.000 0.303 11 T C -1.748 172.951 174.700 -0.000 0.000 1.142 11 T CA -0.556 61.520 62.100 -0.040 0.000 1.007 11 T CB 0.979 69.770 68.868 -0.128 0.000 1.156 11 T HN 0.352 nan 8.240 nan 0.000 0.490 12 F N 4.545 124.454 119.950 -0.070 0.000 2.408 12 F HA 0.763 5.285 4.527 -0.008 0.000 0.344 12 F C -1.411 174.335 175.800 -0.089 0.000 1.112 12 F CA -0.924 57.039 58.000 -0.061 0.000 1.096 12 F CB 0.524 39.524 39.000 0.000 0.000 1.129 12 F HN 0.406 nan 8.300 nan 0.000 0.486 13 L N 5.872 126.484 121.223 -1.019 0.000 2.386 13 L HA 0.806 5.141 4.340 -0.009 0.000 0.271 13 L C -0.896 175.329 176.870 -1.074 0.000 0.993 13 L CA -0.994 53.357 54.840 -0.816 0.000 0.819 13 L CB 2.009 43.772 42.059 -0.493 0.000 1.294 13 L HN 0.778 nan 8.230 nan 0.000 0.414 14 A N 2.847 125.251 122.820 -0.693 0.000 2.353 14 A HA 0.685 5.000 4.320 -0.009 0.000 0.299 14 A C -0.855 176.623 177.584 -0.176 0.000 1.089 14 A CA -0.487 51.242 52.037 -0.514 0.000 0.736 14 A CB 1.515 20.166 19.000 -0.582 0.000 1.195 14 A HN 0.358 nan 8.150 nan 0.000 0.447 15 V N 4.463 124.310 119.914 -0.112 0.000 2.387 15 V HA 0.095 4.210 4.120 -0.009 0.000 0.260 15 V C 0.643 176.740 176.094 0.006 0.000 1.054 15 V CA -0.118 62.169 62.300 -0.021 0.000 0.967 15 V CB -0.022 31.794 31.823 -0.011 0.000 1.036 15 V HN 0.877 nan 8.190 nan 0.000 0.481 16 K N 5.639 126.078 120.400 0.064 0.000 2.230 16 K HA 0.139 4.454 4.320 -0.009 0.000 0.253 16 K C -1.412 175.226 176.600 0.062 0.000 1.008 16 K CA -1.219 55.129 56.287 0.102 0.000 0.910 16 K CB 0.222 32.869 32.500 0.246 0.000 0.994 16 K HN 0.233 nan 8.250 nan 0.000 0.495 17 P HA -0.288 nan 4.420 nan 0.000 0.218 17 P C 0.636 177.948 177.300 0.020 0.000 1.154 17 P CA 1.738 64.747 63.100 -0.151 0.000 0.872 17 P CB 0.045 31.411 31.700 -0.556 0.000 0.790 18 D N -1.430 119.115 120.400 0.241 0.000 2.117 18 D HA -0.094 4.541 4.640 -0.009 0.000 0.198 18 D C 2.239 178.614 176.300 0.125 0.000 0.982 18 D CA 1.742 55.905 54.000 0.272 0.000 0.828 18 D CB -1.535 39.485 40.800 0.366 0.000 0.967 18 D HN 0.166 nan 8.370 nan 0.000 0.464 19 G N 0.999 109.861 108.800 0.103 0.000 2.418 19 G HA2 -0.181 3.774 3.960 -0.009 0.000 0.217 19 G HA3 -0.181 3.774 3.960 -0.009 0.000 0.217 19 G C 1.942 176.841 174.900 -0.001 0.000 1.158 19 G CA 1.232 46.351 45.100 0.032 0.000 0.771 19 G HN 0.292 nan 8.290 nan 0.000 0.545 20 V N 1.573 121.493 119.914 0.009 0.000 2.295 20 V HA -0.116 3.999 4.120 -0.009 0.000 0.246 20 V C 3.330 179.421 176.094 -0.004 0.000 1.049 20 V CA 1.986 64.283 62.300 -0.005 0.000 1.024 20 V CB -0.859 30.960 31.823 -0.007 0.000 0.648 20 V HN 0.465 nan 8.190 nan 0.000 0.447 21 A N 0.008 122.834 122.820 0.009 0.000 1.972 21 A HA -0.195 4.120 4.320 -0.009 0.000 0.219 21 A C 2.228 179.818 177.584 0.010 0.000 1.169 21 A CA 1.524 53.569 52.037 0.014 0.000 0.635 21 A CB -0.444 18.577 19.000 0.034 0.000 0.810 21 A HN 0.548 nan 8.150 nan 0.000 0.446 22 R N -0.984 119.520 120.500 0.006 0.000 2.335 22 R HA 0.230 4.565 4.340 -0.009 0.000 0.223 22 R C 0.947 177.222 176.300 -0.042 0.000 0.940 22 R CA 0.401 56.496 56.100 -0.009 0.000 1.086 22 R CB -0.217 30.080 30.300 -0.005 0.000 1.073 22 R HN 0.611 nan 8.270 nan 0.000 0.504 23 G N 1.497 110.273 108.800 -0.040 0.000 2.295 23 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.287 23 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.287 23 G C 0.303 175.143 174.900 -0.099 0.000 1.055 23 G CA -0.038 45.031 45.100 -0.052 0.000 0.922 23 G HN 0.358 nan 8.290 nan 0.000 0.503 24 L N -0.519 120.626 121.223 -0.130 0.000 2.728 24 L HA 0.156 4.491 4.340 -0.009 0.000 0.238 24 L C 2.426 179.218 176.870 -0.130 0.000 1.143 24 L CA -0.278 54.430 54.840 -0.220 0.000 0.937 24 L CB 0.349 42.200 42.059 -0.348 0.000 1.225 24 L HN 0.227 nan 8.230 nan 0.000 0.507 25 V N 0.683 120.560 119.914 -0.062 0.000 2.233 25 V HA -0.230 3.885 4.120 -0.009 0.000 0.247 25 V C 2.608 178.707 176.094 0.007 0.000 1.050 25 V CA 2.420 64.711 62.300 -0.015 0.000 1.010 25 V CB -1.051 30.771 31.823 -0.001 0.000 0.637 25 V HN 0.590 nan 8.190 nan 0.000 0.444 26 G N -0.352 108.448 108.800 -0.001 0.000 2.418 26 G HA2 -0.323 3.631 3.960 -0.009 0.000 0.217 26 G HA3 -0.323 3.631 3.960 -0.009 0.000 0.217 26 G C 1.494 176.404 174.900 0.018 0.000 1.158 26 G CA 1.115 46.227 45.100 0.019 0.000 0.771 26 G HN 0.567 nan 8.290 nan 0.000 0.545 27 E N 0.756 120.942 120.200 -0.024 0.000 2.058 27 E HA -0.117 4.228 4.350 -0.009 0.000 0.194 27 E C 2.370 178.973 176.600 0.005 0.000 0.997 27 E CA 1.083 57.468 56.400 -0.025 0.000 0.801 27 E CB -0.418 29.207 29.700 -0.126 0.000 0.746 27 E HN 0.515 nan 8.360 nan 0.000 0.450 28 I N 0.225 120.799 120.570 0.006 0.000 2.202 28 I HA -0.211 3.954 4.170 -0.009 0.000 0.242 28 I C 2.090 178.311 176.117 0.174 0.000 1.091 28 I CA 0.523 61.871 61.300 0.079 0.000 1.368 28 I CB -0.265 37.794 38.000 0.099 0.000 1.058 28 I HN 0.197 nan 8.210 nan 0.000 0.410 29 I N 1.253 121.934 120.570 0.185 0.000 2.163 29 I HA -0.299 3.865 4.170 -0.009 0.000 0.243 29 I C 2.874 179.119 176.117 0.213 0.000 1.085 29 I CA 1.835 63.303 61.300 0.280 0.000 1.347 29 I CB -1.441 36.689 38.000 0.216 0.000 1.044 29 I HN 0.195 nan 8.210 nan 0.000 0.408 30 A N 0.723 123.609 122.820 0.111 0.000 1.933 30 A HA -0.208 4.106 4.320 -0.009 0.000 0.218 30 A C 2.455 180.038 177.584 -0.003 0.000 1.175 30 A CA 1.330 53.403 52.037 0.061 0.000 0.628 30 A CB -0.564 18.459 19.000 0.037 0.000 0.814 30 A HN 0.348 nan 8.150 nan 0.000 0.444 31 R N -1.900 118.561 120.500 -0.064 0.000 2.081 31 R HA -0.158 4.176 4.340 -0.009 0.000 0.235 31 R C 1.948 178.056 176.300 -0.320 0.000 1.131 31 R CA 1.845 57.819 56.100 -0.210 0.000 0.960 31 R CB -0.480 29.634 30.300 -0.309 0.000 0.856 31 R HN 0.666 nan 8.270 nan 0.000 0.436 32 Y N 0.866 121.056 120.300 -0.184 0.000 2.314 32 Y HA -0.097 4.448 4.550 -0.008 0.000 0.293 32 Y C 2.161 177.928 175.900 -0.223 0.000 1.129 32 Y CA 0.996 58.871 58.100 -0.374 0.000 1.201 32 Y CB -0.069 37.693 38.460 -1.163 0.000 0.999 32 Y HN 0.123 nan 8.280 nan 0.000 0.541 33 E N 0.183 120.417 120.200 0.057 0.000 2.072 33 E HA -0.179 4.166 4.350 -0.009 0.000 0.191 33 E C 1.950 178.560 176.600 0.018 0.000 0.985 33 E CA 1.069 57.545 56.400 0.127 0.000 0.801 33 E CB -0.088 29.704 29.700 0.153 0.000 0.750 33 E HN 0.430 nan 8.360 nan 0.000 0.452 34 K N 0.807 121.188 120.400 -0.031 0.000 2.147 34 K HA -0.167 4.148 4.320 -0.009 0.000 0.205 34 K C 2.080 178.606 176.600 -0.124 0.000 1.049 34 K CA 0.972 57.219 56.287 -0.068 0.000 0.936 34 K CB -0.031 32.426 32.500 -0.072 0.000 0.722 34 K HN -0.145 nan 8.250 nan 0.000 0.446 35 K N 0.007 120.309 120.400 -0.164 0.000 2.211 35 K HA -0.114 4.201 4.320 -0.009 0.000 0.203 35 K C 1.049 177.405 176.600 -0.406 0.000 1.050 35 K CA 1.640 57.763 56.287 -0.273 0.000 0.945 35 K CB 0.042 32.385 32.500 -0.262 0.000 0.732 35 K HN 0.300 nan 8.250 nan 0.000 0.451 36 G N -1.836 106.788 108.800 -0.294 0.000 2.192 36 G HA2 -0.171 3.784 3.960 -0.009 0.000 0.193 36 G HA3 -0.171 3.784 3.960 -0.009 0.000 0.193 36 G C -0.207 174.588 174.900 -0.175 0.000 0.999 36 G CA -0.164 44.766 45.100 -0.284 0.000 0.659 36 G HN 0.117 nan 8.290 nan 0.000 0.503 37 F N 0.913 120.911 119.950 0.079 0.000 2.399 37 F HA 0.592 5.117 4.527 -0.004 0.000 0.342 37 F C 0.912 176.931 175.800 0.365 0.000 1.106 37 F CA -0.889 57.232 58.000 0.201 0.000 1.196 37 F CB 1.545 40.621 39.000 0.127 0.000 1.163 37 F HN -0.050 nan 8.300 nan 0.000 0.547 38 V N 4.700 124.951 119.914 0.562 0.000 2.439 38 V HA 0.195 4.310 4.120 -0.009 0.000 0.282 38 V C -0.275 175.914 176.094 0.159 0.000 1.039 38 V CA -0.897 61.611 62.300 0.347 0.000 0.913 38 V CB 1.482 33.426 31.823 0.201 0.000 0.983 38 V HN 0.487 nan 8.190 nan 0.000 0.460 39 L N 6.873 128.049 121.223 -0.079 0.000 2.433 39 L HA 0.232 4.566 4.340 -0.009 0.000 0.275 39 L C 0.840 177.522 176.870 -0.313 0.000 1.128 39 L CA 0.654 55.155 54.840 -0.566 0.000 0.875 39 L CB 1.161 42.949 42.059 -0.450 0.000 1.171 39 L HN 0.624 nan 8.230 nan 0.000 0.463 40 V N 1.944 121.644 119.914 -0.356 0.000 3.528 40 V HA 0.688 4.802 4.120 -0.009 0.000 0.294 40 V C 0.570 176.480 176.094 -0.308 0.000 1.404 40 V CA 0.459 62.614 62.300 -0.241 0.000 1.065 40 V CB -0.110 31.607 31.823 -0.177 0.000 0.904 40 V HN 0.804 nan 8.190 nan 0.000 0.435 41 G N 0.543 109.084 108.800 -0.431 0.000 2.768 41 G HA2 0.644 4.599 3.960 -0.009 0.000 0.297 41 G HA3 0.644 4.599 3.960 -0.009 0.000 0.297 41 G C -2.158 172.549 174.900 -0.321 0.000 1.430 41 G CA -0.462 44.321 45.100 -0.528 0.000 1.030 41 G HN 0.516 nan 8.290 nan 0.000 0.553 42 L N 1.343 122.595 121.223 0.048 0.000 2.591 42 L HA 0.908 5.243 4.340 -0.009 0.000 0.257 42 L C -1.153 175.868 176.870 0.252 0.000 0.935 42 L CA -0.620 54.318 54.840 0.163 0.000 0.873 42 L CB 2.121 44.181 42.059 0.002 0.000 1.397 42 L HN 0.970 nan 8.230 nan 0.000 0.414 43 K N 2.984 123.512 120.400 0.213 0.000 2.675 43 K HA 0.383 4.697 4.320 -0.009 0.000 0.280 43 K C -2.129 174.515 176.600 0.073 0.000 0.993 43 K CA -0.939 55.419 56.287 0.119 0.000 0.863 43 K CB 1.223 33.784 32.500 0.102 0.000 1.438 43 K HN 0.668 nan 8.250 nan 0.000 0.389 44 Q N 2.942 122.769 119.800 0.044 0.000 2.274 44 Q HA 0.744 5.079 4.340 -0.009 0.000 0.260 44 Q C -1.181 174.830 176.000 0.020 0.000 0.974 44 Q CA -0.893 54.929 55.803 0.033 0.000 0.876 44 Q CB 1.335 30.085 28.738 0.022 0.000 1.297 44 Q HN 0.679 nan 8.270 nan 0.000 0.446 45 L N -0.411 120.828 121.223 0.026 0.000 2.775 45 L HA 0.674 5.009 4.340 -0.009 0.000 0.263 45 L C -1.613 175.260 176.870 0.006 0.000 1.017 45 L CA -1.219 53.624 54.840 0.005 0.000 0.891 45 L CB 1.647 43.700 42.059 -0.012 0.000 1.482 45 L HN 0.344 nan 8.230 nan 0.000 0.410 46 V N 1.522 121.422 119.914 -0.025 0.000 2.311 46 V HA 0.410 4.525 4.120 -0.009 0.000 0.275 46 V C -2.038 174.017 176.094 -0.065 0.000 1.022 46 V CA -1.315 60.962 62.300 -0.038 0.000 0.830 46 V CB 0.711 32.507 31.823 -0.045 0.000 1.012 46 V HN 0.656 nan 8.190 nan 0.000 0.452 47 P HA 0.122 nan 4.420 nan 0.000 0.265 47 P C 0.391 177.600 177.300 -0.152 0.000 1.193 47 P CA 0.233 63.233 63.100 -0.166 0.000 0.765 47 P CB 0.304 31.910 31.700 -0.158 0.000 0.823 48 T N -0.605 113.836 114.554 -0.188 0.000 2.816 48 T HA 0.201 4.546 4.350 -0.009 0.000 0.282 48 T C 1.168 175.791 174.700 -0.128 0.000 0.993 48 T CA -0.641 61.377 62.100 -0.137 0.000 0.994 48 T CB 0.999 69.784 68.868 -0.137 0.000 1.025 48 T HN 0.288 nan 8.240 nan 0.000 0.529 49 K N 0.057 120.406 120.400 -0.084 0.000 2.097 49 K HA -0.141 4.174 4.320 -0.009 0.000 0.205 49 K C 1.454 178.021 176.600 -0.055 0.000 1.050 49 K CA 1.448 57.700 56.287 -0.058 0.000 0.938 49 K CB -0.259 32.221 32.500 -0.034 0.000 0.718 49 K HN 0.597 nan 8.250 nan 0.000 0.442 50 D N 0.803 121.160 120.400 -0.071 0.000 2.092 50 D HA -0.190 4.445 4.640 -0.009 0.000 0.193 50 D C 1.757 177.990 176.300 -0.112 0.000 0.994 50 D CA 0.914 54.874 54.000 -0.068 0.000 0.828 50 D CB -0.212 40.540 40.800 -0.080 0.000 0.963 50 D HN 0.130 nan 8.370 nan 0.000 0.450 51 L N 0.724 121.820 121.223 -0.211 0.000 2.017 51 L HA -0.082 4.253 4.340 -0.009 0.000 0.208 51 L C 2.031 178.714 176.870 -0.312 0.000 1.073 51 L CA 2.034 56.651 54.840 -0.372 0.000 0.745 51 L CB -0.953 40.746 42.059 -0.600 0.000 0.894 51 L HN 0.001 nan 8.230 nan 0.000 0.432 52 A N -0.639 122.061 122.820 -0.200 0.000 1.883 52 A HA -0.230 4.085 4.320 -0.009 0.000 0.217 52 A C 2.160 179.827 177.584 0.138 0.000 1.186 52 A CA 1.925 53.946 52.037 -0.027 0.000 0.624 52 A CB -0.683 18.329 19.000 0.020 0.000 0.822 52 A HN 0.654 nan 8.150 nan 0.000 0.444 53 E N -0.245 120.028 120.200 0.121 0.000 2.150 53 E HA -0.088 4.257 4.350 -0.009 0.000 0.193 53 E C 2.213 178.986 176.600 0.288 0.000 0.985 53 E CA 1.138 57.728 56.400 0.317 0.000 0.814 53 E CB -0.142 29.752 29.700 0.323 0.000 0.752 53 E HN 0.568 nan 8.360 nan 0.000 0.466 54 S N 0.129 115.895 115.700 0.110 0.000 2.387 54 S HA -0.149 4.315 4.470 -0.009 0.000 0.226 54 S C 1.785 176.423 174.600 0.063 0.000 1.026 54 S CA 1.060 59.291 58.200 0.051 0.000 0.972 54 S CB -0.220 62.954 63.200 -0.043 0.000 0.814 54 S HN 0.369 nan 8.310 nan 0.000 0.477 55 H N 0.173 119.207 119.070 -0.059 0.000 2.321 55 H HA -0.044 4.506 4.556 -0.009 0.000 0.300 55 H C 0.680 175.975 175.328 -0.055 0.000 1.087 55 H CA 1.650 57.643 56.048 -0.091 0.000 1.319 55 H CB -0.167 29.490 29.762 -0.175 0.000 1.379 55 H HN 0.380 nan 8.280 nan 0.000 0.501 56 Y N 0.067 120.500 120.300 0.222 0.000 2.583 56 Y HA 0.374 4.919 4.550 -0.009 0.000 0.294 56 Y C 1.999 178.091 175.900 0.320 0.000 1.170 56 Y CA 0.185 58.457 58.100 0.287 0.000 1.265 56 Y CB -0.544 38.175 38.460 0.431 0.000 1.119 56 Y HN 0.380 nan 8.280 nan 0.000 0.522 57 A N 0.733 123.711 122.820 0.263 0.000 1.958 57 A HA -0.303 4.011 4.320 -0.009 0.000 0.221 57 A C 2.202 179.771 177.584 -0.025 0.000 1.178 57 A CA 2.158 54.257 52.037 0.103 0.000 0.642 57 A CB -0.515 18.503 19.000 0.031 0.000 0.816 57 A HN 0.670 nan 8.150 nan 0.000 0.453 58 E N -1.350 118.804 120.200 -0.077 0.000 2.333 58 E HA -0.224 4.120 4.350 -0.009 0.000 0.198 58 E C 0.723 177.148 176.600 -0.293 0.000 1.007 58 E CA 1.342 57.609 56.400 -0.221 0.000 0.845 58 E CB -0.405 29.106 29.700 -0.314 0.000 0.766 58 E HN 0.791 nan 8.360 nan 0.000 0.507 59 H N 0.759 119.882 119.070 0.089 0.000 2.784 59 H HA 0.142 4.693 4.556 -0.009 0.000 0.273 59 H C 1.439 176.579 175.328 -0.312 0.000 1.112 59 H CA 0.634 56.678 56.048 -0.007 0.000 1.162 59 H CB 0.485 30.367 29.762 0.200 0.000 1.586 59 H HN 0.339 nan 8.280 nan 0.000 0.548 60 K N 0.995 121.060 120.400 -0.559 0.000 2.173 60 K HA -0.160 4.155 4.320 -0.009 0.000 0.207 60 K C 0.766 176.935 176.600 -0.718 0.000 1.046 60 K CA 1.562 57.055 56.287 -1.324 0.000 0.929 60 K CB 0.140 32.111 32.500 -0.883 0.000 0.720 60 K HN 0.009 nan 8.250 nan 0.000 0.453 61 E N 0.783 120.761 120.200 -0.369 0.000 2.444 61 E HA 0.105 4.450 4.350 -0.009 0.000 0.191 61 E C -0.117 176.367 176.600 -0.193 0.000 1.041 61 E CA 0.084 56.348 56.400 -0.228 0.000 0.883 61 E CB 0.359 29.968 29.700 -0.152 0.000 1.024 61 E HN 0.312 nan 8.360 nan 0.000 0.470 62 R N 0.541 120.880 120.500 -0.268 0.000 2.540 62 R HA 0.239 4.574 4.340 -0.009 0.000 0.287 62 R C -1.670 174.395 176.300 -0.393 0.000 0.980 62 R CA -1.864 54.008 56.100 -0.380 0.000 0.966 62 R CB 0.715 30.600 30.300 -0.692 0.000 1.106 62 R HN -0.225 nan 8.270 nan 0.000 0.480 63 P HA -0.196 nan 4.420 nan 0.000 0.216 63 P C 0.719 177.979 177.300 -0.066 0.000 1.154 63 P CA 1.512 64.546 63.100 -0.111 0.000 0.865 63 P CB 0.020 31.716 31.700 -0.007 0.000 0.789 64 F N -3.775 116.194 119.950 0.033 0.000 2.811 64 F HA 0.222 4.744 4.527 -0.008 0.000 0.301 64 F C 1.760 177.566 175.800 0.010 0.000 1.151 64 F CA -0.606 57.389 58.000 -0.008 0.000 1.412 64 F CB -1.544 37.412 39.000 -0.074 0.000 1.113 64 F HN -0.196 nan 8.300 nan 0.000 0.579 65 F N 2.523 122.319 119.950 -0.257 0.000 2.043 65 F HA -0.004 4.518 4.527 -0.009 0.000 0.297 65 F C 2.425 178.216 175.800 -0.015 0.000 1.121 65 F CA 1.832 59.766 58.000 -0.109 0.000 1.199 65 F CB -0.930 37.999 39.000 -0.118 0.000 0.968 65 F HN 0.097 nan 8.300 nan 0.000 0.478 66 G N -0.547 108.232 108.800 -0.035 0.000 2.469 66 G HA2 -0.263 3.692 3.960 -0.009 0.000 0.219 66 G HA3 -0.263 3.692 3.960 -0.009 0.000 0.219 66 G C 1.931 176.764 174.900 -0.110 0.000 1.150 66 G CA 0.872 45.901 45.100 -0.117 0.000 0.763 66 G HN 0.698 nan 8.290 nan 0.000 0.561 67 G N 0.847 109.628 108.800 -0.032 0.000 2.421 67 G HA2 -0.161 3.794 3.960 -0.009 0.000 0.216 67 G HA3 -0.161 3.794 3.960 -0.009 0.000 0.216 67 G C 1.823 176.712 174.900 -0.018 0.000 1.171 67 G CA 0.807 45.907 45.100 -0.001 0.000 0.775 67 G HN 0.428 nan 8.290 nan 0.000 0.543 68 L N 0.183 121.339 121.223 -0.112 0.000 2.046 68 L HA -0.105 4.230 4.340 -0.009 0.000 0.208 68 L C 3.013 179.817 176.870 -0.109 0.000 1.077 68 L CA 0.528 55.231 54.840 -0.229 0.000 0.747 68 L CB -0.519 41.102 42.059 -0.731 0.000 0.896 68 L HN 0.104 nan 8.230 nan 0.000 0.432 69 V N -0.966 118.818 119.914 -0.217 0.000 2.295 69 V HA -0.260 3.854 4.120 -0.009 0.000 0.246 69 V C 2.567 178.653 176.094 -0.013 0.000 1.049 69 V CA 2.032 64.265 62.300 -0.112 0.000 1.024 69 V CB -0.346 31.253 31.823 -0.374 0.000 0.648 69 V HN 0.371 nan 8.190 nan 0.000 0.447 70 S N -0.368 115.322 115.700 -0.016 0.000 2.368 70 S HA -0.183 4.282 4.470 -0.009 0.000 0.225 70 S C 1.793 176.442 174.600 0.081 0.000 1.030 70 S CA 1.808 60.025 58.200 0.028 0.000 0.999 70 S CB -0.440 62.784 63.200 0.040 0.000 0.844 70 S HN 0.569 nan 8.310 nan 0.000 0.459 71 F N 1.673 121.625 119.950 0.004 0.000 2.146 71 F HA 0.109 4.631 4.527 -0.009 0.000 0.298 71 F C 1.858 177.699 175.800 0.069 0.000 1.096 71 F CA 0.757 58.776 58.000 0.032 0.000 1.275 71 F CB -0.274 38.744 39.000 0.031 0.000 1.008 71 F HN 0.113 nan 8.300 nan 0.000 0.480 72 I N -0.018 120.598 120.570 0.077 0.000 2.916 72 I HA -0.190 3.975 4.170 -0.009 0.000 0.267 72 I C 1.535 177.624 176.117 -0.046 0.000 1.263 72 I CA 1.639 62.963 61.300 0.041 0.000 1.471 72 I CB -0.281 37.899 38.000 0.301 0.000 1.089 72 I HN 0.344 nan 8.210 nan 0.000 0.468 73 T N -3.684 110.831 114.554 -0.065 0.000 3.054 73 T HA 0.088 4.433 4.350 -0.009 0.000 0.255 73 T C 1.685 176.321 174.700 -0.107 0.000 1.035 73 T CA 0.360 62.415 62.100 -0.074 0.000 0.941 73 T CB -0.152 68.685 68.868 -0.051 0.000 1.026 73 T HN 0.361 nan 8.240 nan 0.000 0.533 74 S N 0.430 116.021 115.700 -0.182 0.000 2.481 74 S HA 0.454 4.919 4.470 -0.009 0.000 0.231 74 S C 1.130 175.635 174.600 -0.160 0.000 0.996 74 S CA 0.265 58.361 58.200 -0.173 0.000 0.942 74 S CB -0.243 62.816 63.200 -0.235 0.000 0.768 74 S HN 0.904 nan 8.310 nan 0.000 0.520 75 G N 0.855 109.547 108.800 -0.181 0.000 2.554 75 G HA2 0.536 4.491 3.960 -0.009 0.000 0.306 75 G HA3 0.536 4.491 3.960 -0.009 0.000 0.306 75 G C -3.461 171.384 174.900 -0.093 0.000 1.320 75 G CA -1.147 43.880 45.100 -0.121 0.000 0.800 75 G HN 0.073 nan 8.290 nan 0.000 0.481 76 P HA 0.383 nan 4.420 nan 0.000 0.269 76 P C -0.642 176.644 177.300 -0.023 0.000 1.209 76 P CA 0.038 63.120 63.100 -0.030 0.000 0.776 76 P CB 1.589 33.277 31.700 -0.020 0.000 0.876 77 V N 3.187 123.108 119.914 0.012 0.000 2.789 77 V HA 0.238 4.353 4.120 -0.009 0.000 0.311 77 V C 0.082 176.199 176.094 0.038 0.000 1.073 77 V CA -0.822 61.498 62.300 0.033 0.000 0.921 77 V CB 2.590 34.475 31.823 0.104 0.000 1.009 77 V HN 0.236 nan 8.190 nan 0.000 0.426 78 V N 3.830 123.750 119.914 0.009 0.000 2.294 78 V HA 0.654 4.769 4.120 -0.009 0.000 0.272 78 V C 0.531 176.608 176.094 -0.027 0.000 1.027 78 V CA -0.392 61.915 62.300 0.011 0.000 0.823 78 V CB 1.228 33.056 31.823 0.008 0.000 1.030 78 V HN 0.993 nan 8.190 nan 0.000 0.457 79 A N 7.700 130.540 122.820 0.033 0.000 2.327 79 A HA 0.966 5.281 4.320 -0.009 0.000 0.283 79 A C -0.189 177.531 177.584 0.227 0.000 1.127 79 A CA -0.400 51.662 52.037 0.042 0.000 0.810 79 A CB 0.738 19.865 19.000 0.212 0.000 1.066 79 A HN 0.993 nan 8.150 nan 0.000 0.492 80 M N 0.688 120.306 119.600 0.030 0.000 2.644 80 M HA 0.734 5.209 4.480 -0.009 0.000 0.273 80 M C -2.002 174.156 176.300 -0.236 0.000 1.253 80 M CA -0.804 54.466 55.300 -0.051 0.000 0.852 80 M CB 1.989 34.484 32.600 -0.174 0.000 1.708 80 M HN 0.241 nan 8.290 nan 0.000 0.471 81 V N 1.885 121.537 119.914 -0.436 0.000 2.525 81 V HA 0.588 4.703 4.120 -0.009 0.000 0.299 81 V C -1.411 174.406 176.094 -0.462 0.000 1.034 81 V CA -0.281 61.799 62.300 -0.367 0.000 0.863 81 V CB 1.731 33.291 31.823 -0.438 0.000 0.999 81 V HN 0.763 nan 8.190 nan 0.000 0.423 82 F N 2.384 122.186 119.950 -0.246 0.000 2.458 82 F HA 0.616 5.138 4.527 -0.009 0.000 0.330 82 F C 0.365 176.068 175.800 -0.163 0.000 1.082 82 F CA -0.339 57.543 58.000 -0.196 0.000 0.995 82 F CB 1.896 40.723 39.000 -0.289 0.000 1.170 82 F HN 0.508 nan 8.300 nan 0.000 0.478 83 E N 1.479 121.780 120.200 0.169 0.000 2.238 83 E HA 0.727 5.072 4.350 -0.009 0.000 0.267 83 E C -0.745 176.051 176.600 0.325 0.000 0.887 83 E CA -0.722 55.759 56.400 0.134 0.000 0.769 83 E CB 2.120 31.868 29.700 0.080 0.000 1.187 83 E HN 0.847 nan 8.360 nan 0.000 0.416 84 G N 2.701 111.677 108.800 0.294 0.000 2.328 84 G HA2 0.022 3.977 3.960 -0.009 0.000 0.299 84 G HA3 0.022 3.977 3.960 -0.009 0.000 0.299 84 G C -1.446 173.694 174.900 0.399 0.000 1.435 84 G CA -0.992 44.426 45.100 0.531 0.000 0.865 84 G HN 0.534 nan 8.290 nan 0.000 0.601 85 K N 0.162 120.803 120.400 0.401 0.000 2.511 85 K HA 0.379 4.694 4.320 -0.009 0.000 0.280 85 K C 1.403 178.192 176.600 0.316 0.000 1.008 85 K CA 1.166 57.611 56.287 0.263 0.000 1.050 85 K CB -0.054 32.617 32.500 0.285 0.000 0.889 85 K HN 2.154 nan 8.250 nan 0.000 0.484 86 G N 3.129 112.031 108.800 0.170 0.000 2.402 86 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.300 86 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.300 86 G C 0.633 175.607 174.900 0.124 0.000 0.987 86 G CA 0.520 45.700 45.100 0.133 0.000 0.881 86 G HN 0.592 nan 8.290 nan 0.000 0.512 87 V N -0.675 119.253 119.914 0.024 0.000 2.407 87 V HA -0.202 3.913 4.120 -0.009 0.000 0.248 87 V C 2.751 178.675 176.094 -0.283 0.000 1.055 87 V CA 2.704 64.758 62.300 -0.409 0.000 1.049 87 V CB -0.163 31.257 31.823 -0.672 0.000 0.662 87 V HN 0.407 nan 8.190 nan 0.000 0.455 88 V N 0.669 120.503 119.914 -0.133 0.000 2.220 88 V HA -0.272 3.843 4.120 -0.009 0.000 0.246 88 V C 2.846 178.910 176.094 -0.050 0.000 1.049 88 V CA 2.481 64.727 62.300 -0.089 0.000 1.003 88 V CB -1.455 30.345 31.823 -0.037 0.000 0.634 88 V HN 0.652 nan 8.190 nan 0.000 0.444 89 A N -0.849 121.967 122.820 -0.007 0.000 1.908 89 A HA -0.256 4.059 4.320 -0.009 0.000 0.218 89 A C 2.560 180.168 177.584 0.039 0.000 1.181 89 A CA 2.400 54.449 52.037 0.020 0.000 0.627 89 A CB -0.880 18.142 19.000 0.037 0.000 0.818 89 A HN 0.493 nan 8.150 nan 0.000 0.445 90 S N -0.454 115.288 115.700 0.071 0.000 2.356 90 S HA -0.066 4.399 4.470 -0.009 0.000 0.223 90 S C 2.202 176.884 174.600 0.136 0.000 1.032 90 S CA 1.633 59.922 58.200 0.148 0.000 1.005 90 S CB -0.513 62.900 63.200 0.355 0.000 0.867 90 S HN 0.856 nan 8.310 nan 0.000 0.449 91 A N 1.603 124.458 122.820 0.059 0.000 1.940 91 A HA -0.089 4.226 4.320 -0.009 0.000 0.219 91 A C 2.249 179.898 177.584 0.108 0.000 1.176 91 A CA 1.412 53.535 52.037 0.144 0.000 0.631 91 A CB -0.566 18.365 19.000 -0.115 0.000 0.814 91 A HN 0.613 nan 8.150 nan 0.000 0.446 92 R N -1.432 119.087 120.500 0.032 0.000 2.115 92 R HA -0.028 4.307 4.340 -0.009 0.000 0.226 92 R C 2.004 178.326 176.300 0.035 0.000 1.100 92 R CA 1.147 57.259 56.100 0.021 0.000 0.980 92 R CB -0.431 29.869 30.300 0.000 0.000 0.875 92 R HN 0.472 nan 8.270 nan 0.000 0.445 93 L N 0.704 121.953 121.223 0.043 0.000 2.093 93 L HA -0.075 4.260 4.340 -0.009 0.000 0.208 93 L C 2.029 178.912 176.870 0.022 0.000 1.085 93 L CA 1.653 56.512 54.840 0.032 0.000 0.755 93 L CB -0.150 41.932 42.059 0.038 0.000 0.904 93 L HN 0.121 nan 8.230 nan 0.000 0.435 94 M N -1.566 118.054 119.600 0.034 0.000 2.394 94 M HA -0.142 4.332 4.480 -0.009 0.000 0.264 94 M C 1.776 178.076 176.300 -0.000 0.000 1.073 94 M CA 0.870 56.158 55.300 -0.020 0.000 1.111 94 M CB -0.114 32.425 32.600 -0.102 0.000 1.401 94 M HN 0.188 nan 8.290 nan 0.000 0.448 95 I N -0.338 120.262 120.570 0.051 0.000 2.333 95 I HA 0.038 4.203 4.170 -0.009 0.000 0.246 95 I C 1.586 177.726 176.117 0.037 0.000 1.106 95 I CA 1.580 62.917 61.300 0.062 0.000 1.411 95 I CB -1.323 36.713 38.000 0.061 0.000 1.082 95 I HN 0.438 nan 8.210 nan 0.000 0.420 96 G N 0.632 109.445 108.800 0.022 0.000 2.456 96 G HA2 -0.094 3.861 3.960 -0.009 0.000 0.204 96 G HA3 -0.094 3.861 3.960 -0.009 0.000 0.204 96 G C -0.364 174.544 174.900 0.014 0.000 1.193 96 G CA -0.059 45.047 45.100 0.011 0.000 1.220 96 G HN 0.393 nan 8.290 nan 0.000 0.565 97 V N -2.906 117.014 119.914 0.011 0.000 3.158 97 V HA 0.838 4.953 4.120 -0.009 0.000 0.315 97 V C 1.522 177.623 176.094 0.013 0.000 1.148 97 V CA 0.744 63.050 62.300 0.011 0.000 1.042 97 V CB 0.829 32.654 31.823 0.004 0.000 1.101 97 V HN 1.239 nan 8.190 nan 0.000 0.448 98 T N 0.656 115.216 114.554 0.010 0.000 2.653 98 T HA -0.209 4.135 4.350 -0.009 0.000 0.268 98 T C 0.926 175.622 174.700 -0.006 0.000 1.035 98 T CA 2.435 64.538 62.100 0.005 0.000 1.154 98 T CB -0.531 68.330 68.868 -0.012 0.000 0.862 98 T HN 0.846 nan 8.240 nan 0.000 0.441 99 N N 2.091 120.783 118.700 -0.013 0.000 2.406 99 N HA 0.071 4.806 4.740 -0.009 0.000 0.251 99 N C -1.796 173.709 175.510 -0.008 0.000 1.069 99 N CA -1.915 51.125 53.050 -0.017 0.000 0.947 99 N CB 1.496 39.969 38.487 -0.022 0.000 1.111 99 N HN 0.054 nan 8.380 nan 0.000 0.497 100 P HA -0.172 nan 4.420 nan 0.000 0.218 100 P C 1.274 178.570 177.300 -0.007 0.000 1.148 100 P CA 1.043 64.145 63.100 0.005 0.000 0.822 100 P CB 0.297 32.008 31.700 0.019 0.000 0.784 101 L N -0.903 120.313 121.223 -0.011 0.000 2.275 101 L HA -0.059 4.276 4.340 -0.009 0.000 0.215 101 L C 2.399 179.259 176.870 -0.017 0.000 1.119 101 L CA 1.310 56.141 54.840 -0.015 0.000 0.790 101 L CB -0.742 41.307 42.059 -0.016 0.000 0.919 101 L HN -0.030 nan 8.230 nan 0.000 0.443 102 A N -1.568 121.243 122.820 -0.016 0.000 2.348 102 A HA 0.173 4.488 4.320 -0.009 0.000 0.224 102 A C 1.011 178.585 177.584 -0.016 0.000 1.227 102 A CA -0.125 51.903 52.037 -0.015 0.000 0.885 102 A CB 0.083 19.076 19.000 -0.013 0.000 0.933 102 A HN 0.204 nan 8.150 nan 0.000 0.506 103 S N 1.120 116.810 115.700 -0.016 0.000 2.548 103 S HA 0.521 4.986 4.470 -0.009 0.000 0.277 103 S C 0.577 175.159 174.600 -0.031 0.000 1.315 103 S CA -0.109 58.081 58.200 -0.018 0.000 1.050 103 S CB 1.080 64.273 63.200 -0.012 0.000 0.918 103 S HN 0.655 nan 8.310 nan 0.000 0.497 104 A N 4.868 127.669 122.820 -0.032 0.000 2.445 104 A HA 0.453 4.768 4.320 -0.009 0.000 0.242 104 A C -2.421 175.127 177.584 -0.061 0.000 1.075 104 A CA -1.265 50.748 52.037 -0.041 0.000 0.777 104 A CB -0.530 18.449 19.000 -0.034 0.000 1.013 104 A HN 0.481 nan 8.150 nan 0.000 0.493 105 P HA 0.322 nan 4.420 nan 0.000 0.266 105 P C 1.045 178.288 177.300 -0.094 0.000 1.195 105 P CA 1.607 64.650 63.100 -0.095 0.000 0.768 105 P CB 0.837 32.487 31.700 -0.083 0.000 0.838 106 G N 1.289 110.015 108.800 -0.124 0.000 2.339 106 G HA2 -0.201 3.754 3.960 -0.009 0.000 0.209 106 G HA3 -0.201 3.754 3.960 -0.009 0.000 0.209 106 G C 0.363 175.202 174.900 -0.102 0.000 1.015 106 G CA 0.206 45.242 45.100 -0.106 0.000 0.635 106 G HN 0.793 nan 8.290 nan 0.000 0.499 107 S N 0.450 116.097 115.700 -0.089 0.000 2.652 107 S HA 0.724 5.189 4.470 -0.009 0.000 0.270 107 S C 1.605 176.174 174.600 -0.052 0.000 1.243 107 S CA -0.141 58.023 58.200 -0.059 0.000 0.999 107 S CB 1.560 64.740 63.200 -0.033 0.000 0.973 107 S HN 0.378 nan 8.310 nan 0.000 0.544 108 I N 0.854 121.439 120.570 0.025 0.000 2.113 108 I HA -0.187 3.977 4.170 -0.009 0.000 0.238 108 I C 2.960 179.185 176.117 0.179 0.000 1.070 108 I CA 1.456 62.857 61.300 0.168 0.000 1.332 108 I CB -0.396 37.713 38.000 0.181 0.000 1.044 108 I HN 0.685 nan 8.210 nan 0.000 0.402 109 R N 0.642 121.205 120.500 0.105 0.000 2.115 109 R HA -0.081 4.253 4.340 -0.009 0.000 0.230 109 R C 2.410 178.720 176.300 0.017 0.000 1.111 109 R CA 1.247 57.398 56.100 0.085 0.000 0.976 109 R CB -0.614 29.721 30.300 0.058 0.000 0.870 109 R HN 0.479 nan 8.270 nan 0.000 0.445 110 G N 1.033 109.815 108.800 -0.031 0.000 2.418 110 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.217 110 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.217 110 G C 0.892 175.702 174.900 -0.151 0.000 1.158 110 G CA 0.879 45.934 45.100 -0.075 0.000 0.771 110 G HN 0.219 nan 8.290 nan 0.000 0.545 111 D N -0.434 119.793 120.400 -0.288 0.000 2.271 111 D HA 0.077 4.712 4.640 -0.009 0.000 0.206 111 D C 1.395 177.293 176.300 -0.671 0.000 0.967 111 D CA 0.517 54.169 54.000 -0.580 0.000 0.867 111 D CB 0.077 40.281 40.800 -0.993 0.000 0.960 111 D HN 0.417 nan 8.370 nan 0.000 0.509 112 F N -0.082 119.865 119.950 -0.004 0.000 2.784 112 F HA 0.333 4.854 4.527 -0.010 0.000 0.323 112 F C 1.372 177.176 175.800 0.006 0.000 1.085 112 F CA -0.442 57.560 58.000 0.003 0.000 1.196 112 F CB 0.518 39.524 39.000 0.009 0.000 1.053 112 F HN -0.236 nan 8.300 nan 0.000 0.578 113 G N 0.154 109.041 108.800 0.146 0.000 2.454 113 G HA2 0.525 4.480 3.960 -0.009 0.000 0.329 113 G HA3 0.525 4.480 3.960 -0.009 0.000 0.329 113 G C 0.099 175.024 174.900 0.041 0.000 1.177 113 G CA -0.149 45.007 45.100 0.092 0.000 0.951 113 G HN 0.057 nan 8.290 nan 0.000 0.485 114 V N -2.554 117.376 119.914 0.026 0.000 3.382 114 V HA 0.370 4.485 4.120 -0.009 0.000 0.296 114 V C -0.419 175.670 176.094 -0.009 0.000 1.529 114 V CA 0.066 62.370 62.300 0.006 0.000 1.048 114 V CB 0.738 32.565 31.823 0.007 0.000 0.878 114 V HN 0.512 nan 8.190 nan 0.000 0.442 115 D N -0.226 120.166 120.400 -0.015 0.000 2.936 115 D HA 0.318 4.953 4.640 -0.009 0.000 0.238 115 D C 0.624 176.894 176.300 -0.050 0.000 1.248 115 D CA 0.045 54.022 54.000 -0.038 0.000 0.903 115 D CB 2.866 43.634 40.800 -0.054 0.000 1.544 115 D HN -0.120 nan 8.370 nan 0.000 0.543 116 V N 4.037 123.917 119.914 -0.058 0.000 2.469 116 V HA -0.089 4.026 4.120 -0.009 0.000 0.251 116 V C 1.811 177.846 176.094 -0.099 0.000 1.064 116 V CA 2.796 65.055 62.300 -0.067 0.000 1.066 116 V CB -0.343 31.431 31.823 -0.081 0.000 0.667 116 V HN 0.691 nan 8.190 nan 0.000 0.461 117 G N -0.337 108.384 108.800 -0.132 0.000 2.598 117 G HA2 -0.057 3.898 3.960 -0.009 0.000 0.215 117 G HA3 -0.057 3.898 3.960 -0.009 0.000 0.215 117 G C 0.989 175.704 174.900 -0.309 0.000 1.131 117 G CA 0.002 44.979 45.100 -0.205 0.000 0.785 117 G HN 0.449 nan 8.290 nan 0.000 0.539 118 R N 0.864 121.242 120.500 -0.203 0.000 2.653 118 R HA 0.112 4.447 4.340 -0.009 0.000 0.269 118 R C -0.329 175.954 176.300 -0.028 0.000 1.603 118 R CA -0.416 55.579 56.100 -0.175 0.000 1.671 118 R CB 0.149 30.363 30.300 -0.143 0.000 1.300 118 R HN 0.372 nan 8.270 nan 0.000 0.668 119 N N 2.073 120.778 118.700 0.008 0.000 2.378 119 N HA 0.004 4.739 4.740 -0.009 0.000 0.243 119 N C 0.992 176.562 175.510 0.100 0.000 1.137 119 N CA -0.327 52.755 53.050 0.053 0.000 0.862 119 N CB -0.077 38.437 38.487 0.044 0.000 1.116 119 N HN 0.266 nan 8.380 nan 0.000 0.499 120 I N -1.891 118.750 120.570 0.117 0.000 4.198 120 I HA -0.377 3.788 4.170 -0.009 0.000 0.096 120 I C 0.621 176.813 176.117 0.125 0.000 0.540 120 I CA 1.436 62.809 61.300 0.122 0.000 1.132 120 I CB -1.460 36.604 38.000 0.107 0.000 1.005 120 I HN 0.495 nan 8.210 nan 0.000 0.186 121 I N -0.636 120.010 120.570 0.127 0.000 3.095 121 I HA 0.554 4.719 4.170 -0.009 0.000 0.310 121 I C -0.631 175.576 176.117 0.151 0.000 1.196 121 I CA -0.711 60.657 61.300 0.112 0.000 0.985 121 I CB 2.635 40.682 38.000 0.079 0.000 1.250 121 I HN 0.291 nan 8.210 nan 0.000 0.446 122 H N 3.600 122.683 119.070 0.022 0.000 2.538 122 H HA 0.788 5.339 4.556 -0.008 0.000 0.353 122 H C -0.998 174.309 175.328 -0.034 0.000 1.109 122 H CA -0.299 55.786 56.048 0.063 0.000 1.192 122 H CB 2.039 31.889 29.762 0.147 0.000 1.555 122 H HN 0.733 nan 8.280 nan 0.000 0.518 123 G N 2.405 110.760 108.800 -0.741 0.000 2.638 123 G HA2 0.392 4.347 3.960 -0.009 0.000 0.302 123 G HA3 0.392 4.347 3.960 -0.009 0.000 0.302 123 G C -1.004 173.550 174.900 -0.577 0.000 1.365 123 G CA -0.850 43.932 45.100 -0.531 0.000 0.987 123 G HN 0.697 nan 8.290 nan 0.000 0.495 124 S N 0.569 116.125 115.700 -0.239 0.000 2.558 124 S HA 0.066 4.531 4.470 -0.009 0.000 0.291 124 S C 1.135 175.708 174.600 -0.045 0.000 1.306 124 S CA 0.328 58.513 58.200 -0.025 0.000 1.056 124 S CB 1.075 64.324 63.200 0.083 0.000 0.836 124 S HN 0.822 nan 8.310 nan 0.000 0.504 125 D N -0.133 120.276 120.400 0.016 0.000 2.350 125 D HA 0.040 4.675 4.640 -0.009 0.000 0.213 125 D C 0.451 176.765 176.300 0.024 0.000 1.031 125 D CA 0.116 54.128 54.000 0.020 0.000 0.861 125 D CB 0.043 40.875 40.800 0.054 0.000 0.926 125 D HN 0.441 nan 8.370 nan 0.000 0.520 126 S N -1.869 113.847 115.700 0.027 0.000 2.611 126 S HA 0.301 4.766 4.470 -0.009 0.000 0.268 126 S C 0.592 175.206 174.600 0.024 0.000 1.156 126 S CA -0.445 57.770 58.200 0.024 0.000 0.817 126 S CB 1.375 64.592 63.200 0.028 0.000 1.122 126 S HN -0.204 nan 8.310 nan 0.000 0.466 127 V N 1.296 121.222 119.914 0.020 0.000 2.358 127 V HA -0.112 4.003 4.120 -0.009 0.000 0.246 127 V C 2.726 178.836 176.094 0.025 0.000 1.047 127 V CA 2.423 64.734 62.300 0.019 0.000 1.035 127 V CB -1.018 30.814 31.823 0.014 0.000 0.658 127 V HN 1.013 nan 8.190 nan 0.000 0.452 128 E N 0.837 121.051 120.200 0.025 0.000 2.051 128 E HA -0.235 4.110 4.350 -0.009 0.000 0.192 128 E C 2.343 178.964 176.600 0.034 0.000 0.991 128 E CA 1.799 58.214 56.400 0.025 0.000 0.799 128 E CB -0.139 29.573 29.700 0.020 0.000 0.748 128 E HN 0.735 nan 8.360 nan 0.000 0.449 129 S N 0.305 116.030 115.700 0.041 0.000 2.402 129 S HA -0.039 4.426 4.470 -0.009 0.000 0.229 129 S C 2.155 176.807 174.600 0.085 0.000 1.021 129 S CA 0.813 59.047 58.200 0.056 0.000 0.974 129 S CB -0.162 63.077 63.200 0.063 0.000 0.800 129 S HN 0.389 nan 8.310 nan 0.000 0.484 130 A N 3.333 126.202 122.820 0.082 0.000 1.858 130 A HA -0.125 4.189 4.320 -0.009 0.000 0.216 130 A C 2.180 179.822 177.584 0.096 0.000 1.190 130 A CA 1.684 53.785 52.037 0.107 0.000 0.617 130 A CB -0.976 18.062 19.000 0.064 0.000 0.827 130 A HN 0.550 nan 8.150 nan 0.000 0.443 131 N N -0.485 118.251 118.700 0.061 0.000 2.149 131 N HA -0.173 4.561 4.740 -0.009 0.000 0.188 131 N C 1.844 177.387 175.510 0.055 0.000 1.019 131 N CA 1.457 54.538 53.050 0.051 0.000 0.857 131 N CB -0.470 38.037 38.487 0.033 0.000 0.997 131 N HN 0.622 nan 8.380 nan 0.000 0.426 132 R N 1.260 121.792 120.500 0.053 0.000 2.062 132 R HA -0.063 4.272 4.340 -0.009 0.000 0.231 132 R C 1.788 178.125 176.300 0.061 0.000 1.136 132 R CA 1.372 57.499 56.100 0.045 0.000 0.948 132 R CB -0.002 30.318 30.300 0.033 0.000 0.845 132 R HN 0.258 nan 8.270 nan 0.000 0.430 133 E N 0.252 120.501 120.200 0.082 0.000 2.077 133 E HA -0.197 4.147 4.350 -0.009 0.000 0.193 133 E C 2.033 178.652 176.600 0.032 0.000 0.989 133 E CA 1.292 57.736 56.400 0.075 0.000 0.800 133 E CB -0.045 29.703 29.700 0.081 0.000 0.746 133 E HN 0.297 nan 8.360 nan 0.000 0.452 134 I N 1.220 121.847 120.570 0.096 0.000 2.118 134 I HA -0.287 3.877 4.170 -0.009 0.000 0.241 134 I C 2.481 178.717 176.117 0.198 0.000 1.070 134 I CA 1.524 62.931 61.300 0.178 0.000 1.327 134 I CB -1.531 36.543 38.000 0.123 0.000 1.034 134 I HN 0.060 nan 8.210 nan 0.000 0.405 135 A N 0.189 123.078 122.820 0.116 0.000 2.070 135 A HA -0.147 4.168 4.320 -0.009 0.000 0.220 135 A C 2.456 180.075 177.584 0.060 0.000 1.159 135 A CA 1.110 53.199 52.037 0.087 0.000 0.656 135 A CB -0.644 18.385 19.000 0.048 0.000 0.800 135 A HN 0.441 nan 8.150 nan 0.000 0.453 136 L N -2.358 118.895 121.223 0.051 0.000 2.068 136 L HA -0.102 4.233 4.340 -0.009 0.000 0.204 136 L C 2.305 179.082 176.870 -0.155 0.000 1.076 136 L CA 1.220 56.027 54.840 -0.054 0.000 0.753 136 L CB -0.182 41.849 42.059 -0.047 0.000 0.910 136 L HN 0.645 nan 8.230 nan 0.000 0.439 137 W N -1.123 120.020 121.300 -0.262 0.000 2.640 137 W HA 0.079 4.734 4.660 -0.008 0.000 0.268 137 W C 0.343 176.597 176.519 -0.442 0.000 1.263 137 W CA -0.282 56.830 57.345 -0.389 0.000 1.344 137 W CB -0.013 29.086 29.460 -0.602 0.000 1.093 137 W HN -0.129 nan 8.180 nan 0.000 0.603 138 F N 0.394 120.418 119.950 0.124 0.000 2.561 138 F HA 0.419 4.942 4.527 -0.008 0.000 0.321 138 F C 0.394 176.214 175.800 0.034 0.000 1.065 138 F CA -1.567 56.484 58.000 0.084 0.000 0.934 138 F CB 1.192 40.248 39.000 0.094 0.000 1.215 138 F HN -0.558 nan 8.300 nan 0.000 0.471 139 K N 2.368 122.896 120.400 0.213 0.000 2.098 139 K HA 0.310 4.625 4.320 -0.009 0.000 0.261 139 K C -1.976 174.700 176.600 0.126 0.000 0.987 139 K CA -1.520 54.836 56.287 0.116 0.000 0.916 139 K CB 1.134 33.675 32.500 0.068 0.000 1.039 139 K HN 0.192 nan 8.250 nan 0.000 0.455 140 P HA -0.221 nan 4.420 nan 0.000 0.216 140 P C 0.171 177.500 177.300 0.048 0.000 1.154 140 P CA 1.432 64.564 63.100 0.055 0.000 0.865 140 P CB 0.245 31.965 31.700 0.034 0.000 0.789 141 E N -0.202 120.027 120.200 0.049 0.000 2.267 141 E HA -0.184 4.161 4.350 -0.009 0.000 0.197 141 E C 1.441 178.073 176.600 0.054 0.000 0.998 141 E CA 1.003 57.428 56.400 0.041 0.000 0.830 141 E CB -0.823 28.899 29.700 0.036 0.000 0.751 141 E HN 0.507 nan 8.360 nan 0.000 0.491 142 E N 0.134 120.391 120.200 0.095 0.000 2.489 142 E HA 0.088 4.433 4.350 -0.009 0.000 0.193 142 E C -0.127 176.506 176.600 0.055 0.000 1.057 142 E CA 0.029 56.508 56.400 0.132 0.000 0.866 142 E CB 0.176 30.053 29.700 0.294 0.000 0.916 142 E HN 0.230 nan 8.360 nan 0.000 0.500 143 L N 1.539 122.762 121.223 0.001 0.000 2.329 143 L HA 0.380 4.714 4.340 -0.009 0.000 0.279 143 L C -0.042 176.795 176.870 -0.054 0.000 1.014 143 L CA -0.902 53.889 54.840 -0.083 0.000 0.814 143 L CB 1.649 43.651 42.059 -0.096 0.000 1.257 143 L HN -0.051 nan 8.230 nan 0.000 0.424 144 L N 1.610 122.790 121.223 -0.073 0.000 2.461 144 L HA 0.108 4.443 4.340 -0.009 0.000 0.272 144 L C 1.412 178.261 176.870 -0.034 0.000 1.197 144 L CA 0.040 54.853 54.840 -0.045 0.000 0.836 144 L CB 1.056 43.086 42.059 -0.048 0.000 1.105 144 L HN 0.853 nan 8.230 nan 0.000 0.477 145 T N -0.724 113.819 114.554 -0.019 0.000 2.967 145 T HA 0.041 4.386 4.350 -0.009 0.000 0.238 145 T C 0.378 175.073 174.700 -0.010 0.000 1.024 145 T CA -0.186 61.906 62.100 -0.013 0.000 1.234 145 T CB -0.112 68.752 68.868 -0.006 0.000 0.931 145 T HN 0.559 nan 8.240 nan 0.000 0.417 146 E N 0.797 120.994 120.200 -0.005 0.000 2.283 146 E HA 0.621 4.966 4.350 -0.009 0.000 0.271 146 E C 0.029 176.632 176.600 0.005 0.000 1.031 146 E CA -0.844 55.556 56.400 0.000 0.000 0.868 146 E CB 1.635 31.336 29.700 0.003 0.000 1.094 146 E HN 0.142 nan 8.360 nan 0.000 0.401 147 V N -0.150 119.771 119.914 0.012 0.000 3.229 147 V HA 0.170 4.285 4.120 -0.009 0.000 0.239 147 V C -0.328 175.789 176.094 0.038 0.000 1.390 147 V CA -0.018 62.298 62.300 0.027 0.000 1.231 147 V CB -0.166 31.680 31.823 0.038 0.000 1.025 147 V HN 0.790 nan 8.190 nan 0.000 0.461 148 K N 1.900 122.319 120.400 0.032 0.000 6.958 148 K HA -0.112 4.203 4.320 -0.009 0.000 0.778 148 K C -2.705 173.936 176.600 0.068 0.000 2.415 148 K CA 0.289 56.598 56.287 0.038 0.000 1.749 148 K CB -0.589 31.931 32.500 0.033 0.000 2.102 148 K HN 0.387 nan 8.250 nan 0.000 0.285 149 P HA 0.011 nan 4.420 nan 0.000 0.267 149 P C -0.050 177.352 177.300 0.169 0.000 1.209 149 P CA -0.104 63.094 63.100 0.164 0.000 0.763 149 P CB 0.421 32.189 31.700 0.113 0.000 0.816 150 N N 5.358 124.174 118.700 0.193 0.000 2.452 150 N HA 0.014 4.749 4.740 -0.009 0.000 0.266 150 N C -1.069 174.489 175.510 0.080 0.000 1.209 150 N CA -1.644 51.462 53.050 0.093 0.000 0.929 150 N CB 0.647 39.158 38.487 0.039 0.000 1.063 150 N HN 0.287 nan 8.380 nan 0.000 0.472 151 P HA -0.125 nan 4.420 nan 0.000 0.221 151 P C 0.364 177.669 177.300 0.008 0.000 1.145 151 P CA 1.098 64.224 63.100 0.043 0.000 0.795 151 P CB 0.494 32.212 31.700 0.029 0.000 0.775 152 N N -0.546 118.140 118.700 -0.022 0.000 2.416 152 N HA 0.043 4.778 4.740 -0.009 0.000 0.177 152 N C 1.851 177.287 175.510 -0.123 0.000 1.036 152 N CA 0.681 53.697 53.050 -0.057 0.000 0.901 152 N CB -0.296 38.158 38.487 -0.055 0.000 0.976 152 N HN 0.289 nan 8.380 nan 0.000 0.444 153 L N -1.256 119.851 121.223 -0.193 0.000 2.253 153 L HA 0.136 4.470 4.340 -0.009 0.000 0.205 153 L C -0.165 176.356 176.870 -0.582 0.000 1.078 153 L CA 0.558 55.124 54.840 -0.458 0.000 0.805 153 L CB -0.013 41.639 42.059 -0.679 0.000 0.963 153 L HN -0.019 nan 8.230 nan 0.000 0.459 154 Y N -0.422 119.869 120.300 -0.014 0.000 2.536 154 Y HA 0.358 4.905 4.550 -0.005 0.000 0.347 154 Y C 0.402 176.300 175.900 -0.003 0.000 1.000 154 Y CA -1.435 56.661 58.100 -0.006 0.000 1.051 154 Y CB 0.996 39.460 38.460 0.006 0.000 1.259 154 Y HN -0.119 nan 8.280 nan 0.000 0.468 155 E N 0.000 120.307 120.200 0.178 0.000 2.725 155 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 155 E CA 0.000 56.457 56.400 0.095 0.000 0.976 155 E CB 0.000 29.743 29.700 0.072 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440