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 1f3g_1_A DATA FIRST_RESID 19 DATA SEQUENCE TIEIIAPLSG EIVNIEDVPD VVFAEKIVGD GIAIKPTGNK MVAPVDGTIG DATA SEQUENCE KIFETNHAFS IESDSGVELF VHFGIDTVEL KGEGFKRIAE EGQRVKVGDT DATA SEQUENCE VIEFDLPLLE EKAKSTLTPV VISNMDEIKE LIKLSGSVTV GETPVIRIKK 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.705 174.700 0.009 0.000 1.109 19 T CA 0.000 62.104 62.100 0.007 0.000 1.349 19 T CB 0.000 68.872 68.868 0.007 0.000 0.612 20 I N 0.725 121.300 120.570 0.009 0.000 2.608 20 I HA 0.704 4.874 4.170 0.001 0.000 0.295 20 I C -0.298 175.826 176.117 0.011 0.000 1.049 20 I CA -0.555 60.752 61.300 0.011 0.000 1.063 20 I CB 2.236 40.244 38.000 0.013 0.000 1.248 20 I HN 0.864 nan 8.210 nan 0.000 0.424 21 E N 4.894 125.101 120.200 0.012 0.000 2.272 21 E HA 0.593 4.944 4.350 0.001 0.000 0.269 21 E C -1.557 175.051 176.600 0.014 0.000 0.877 21 E CA -0.753 55.654 56.400 0.012 0.000 0.755 21 E CB 2.027 31.733 29.700 0.011 0.000 1.192 21 E HN 0.416 nan 8.360 nan 0.000 0.422 22 I N 4.635 125.212 120.570 0.013 0.000 2.312 22 I HA 0.233 4.403 4.170 0.001 0.000 0.290 22 I C -0.390 175.736 176.117 0.015 0.000 1.008 22 I CA -0.296 61.013 61.300 0.015 0.000 1.226 22 I CB 0.980 38.986 38.000 0.010 0.000 1.371 22 I HN 0.515 nan 8.210 nan 0.000 0.468 23 I N 5.762 126.346 120.570 0.022 0.000 2.581 23 I HA 0.330 4.500 4.170 0.001 0.000 0.288 23 I C 0.687 176.821 176.117 0.029 0.000 1.047 23 I CA 0.035 61.349 61.300 0.024 0.000 1.374 23 I CB 1.192 39.207 38.000 0.025 0.000 1.423 23 I HN 0.654 nan 8.210 nan 0.000 0.549 24 A N 8.563 131.398 122.820 0.026 0.000 2.573 24 A HA 0.133 4.453 4.320 0.001 0.000 0.250 24 A C -1.690 175.925 177.584 0.052 0.000 1.049 24 A CA -0.369 51.686 52.037 0.030 0.000 0.767 24 A CB -0.623 18.396 19.000 0.031 0.000 0.965 24 A HN 0.620 nan 8.150 nan 0.000 0.514 25 P HA 0.172 nan 4.420 nan 0.000 0.245 25 P C -0.493 176.892 177.300 0.142 0.000 1.206 25 P CA 0.462 63.634 63.100 0.119 0.000 0.781 25 P CB -0.249 31.542 31.700 0.152 0.000 0.994 26 L N -4.960 116.332 121.223 0.115 0.000 2.710 26 L HA 0.560 4.901 4.340 0.001 0.000 0.260 26 L C -0.677 176.255 176.870 0.104 0.000 0.993 26 L CA -1.495 53.438 54.840 0.154 0.000 0.877 26 L CB 0.485 42.711 42.059 0.279 0.000 1.461 26 L HN -0.432 nan 8.230 nan 0.000 0.413 27 S N -0.144 115.623 115.700 0.112 0.000 2.632 27 S HA 0.987 5.457 4.470 0.001 0.000 0.271 27 S C 0.398 175.042 174.600 0.075 0.000 1.260 27 S CA 0.166 58.411 58.200 0.074 0.000 1.010 27 S CB 1.155 64.391 63.200 0.060 0.000 0.965 27 S HN 1.678 nan 8.310 nan 0.000 0.534 28 G N 0.734 109.560 108.800 0.043 0.000 2.302 28 G HA2 0.142 4.103 3.960 0.001 0.000 0.264 28 G HA3 0.142 4.103 3.960 0.001 0.000 0.264 28 G C -1.914 172.992 174.900 0.010 0.000 1.335 28 G CA -0.919 44.198 45.100 0.029 0.000 0.982 28 G HN 0.597 nan 8.290 nan 0.000 0.473 29 E N -0.228 119.971 120.200 -0.003 0.000 2.175 29 E HA 0.512 4.863 4.350 0.001 0.000 0.278 29 E C -0.110 176.477 176.600 -0.022 0.000 0.969 29 E CA -0.629 55.766 56.400 -0.009 0.000 0.796 29 E CB 1.767 31.461 29.700 -0.009 0.000 1.104 29 E HN 0.365 nan 8.360 nan 0.000 0.395 30 I N 3.136 123.694 120.570 -0.019 0.000 2.648 30 I HA 0.010 4.181 4.170 0.001 0.000 0.284 30 I C -0.067 176.033 176.117 -0.028 0.000 1.153 30 I CA 0.201 61.486 61.300 -0.026 0.000 1.426 30 I CB 0.654 38.643 38.000 -0.018 0.000 1.381 30 I HN 0.160 nan 8.210 nan 0.000 0.571 31 V N 6.245 126.137 119.914 -0.037 0.000 3.001 31 V HA 0.381 4.501 4.120 0.001 0.000 0.314 31 V C -0.180 175.895 176.094 -0.030 0.000 1.099 31 V CA -1.029 61.251 62.300 -0.034 0.000 0.989 31 V CB 2.273 34.068 31.823 -0.046 0.000 1.040 31 V HN 0.646 nan 8.190 nan 0.000 0.434 32 N N 1.130 119.819 118.700 -0.020 0.000 2.513 32 N HA 0.244 4.984 4.740 0.001 0.000 0.274 32 N C 0.898 176.401 175.510 -0.012 0.000 1.189 32 N CA -0.445 52.597 53.050 -0.013 0.000 0.975 32 N CB 1.438 39.922 38.487 -0.005 0.000 1.157 32 N HN 0.647 nan 8.380 nan 0.000 0.465 33 I N 2.101 122.669 120.570 -0.003 0.000 2.151 33 I HA -0.269 3.901 4.170 0.001 0.000 0.243 33 I C 1.463 177.599 176.117 0.032 0.000 1.080 33 I CA 1.709 63.017 61.300 0.014 0.000 1.339 33 I CB -0.354 37.665 38.000 0.032 0.000 1.039 33 I HN 0.525 nan 8.210 nan 0.000 0.409 34 E N 0.380 120.595 120.200 0.025 0.000 2.331 34 E HA -0.204 4.146 4.350 0.001 0.000 0.199 34 E C 1.395 178.008 176.600 0.021 0.000 1.008 34 E CA 1.238 57.653 56.400 0.025 0.000 0.843 34 E CB -0.321 29.388 29.700 0.016 0.000 0.761 34 E HN 0.545 nan 8.360 nan 0.000 0.507 35 D N -0.366 120.041 120.400 0.012 0.000 2.339 35 D HA 0.010 4.650 4.640 0.001 0.000 0.217 35 D C -0.302 176.002 176.300 0.007 0.000 1.050 35 D CA 0.160 54.163 54.000 0.006 0.000 0.856 35 D CB 0.424 41.221 40.800 -0.005 0.000 0.922 35 D HN -0.015 nan 8.370 nan 0.000 0.518 36 V N 3.358 123.283 119.914 0.019 0.000 2.455 36 V HA 0.095 4.215 4.120 0.001 0.000 0.273 36 V C -1.689 174.441 176.094 0.061 0.000 1.045 36 V CA -1.161 61.155 62.300 0.027 0.000 0.976 36 V CB 1.280 33.125 31.823 0.036 0.000 0.993 36 V HN -0.050 nan 8.190 nan 0.000 0.475 37 P HA 0.068 nan 4.420 nan 0.000 0.301 37 P C -0.444 176.902 177.300 0.078 0.000 1.560 37 P CA 0.518 63.649 63.100 0.052 0.000 0.784 37 P CB -0.174 31.548 31.700 0.036 0.000 1.715 38 D N -1.460 119.009 120.400 0.114 0.000 2.788 38 D HA 0.135 4.775 4.640 0.001 0.000 0.247 38 D C 1.256 177.603 176.300 0.078 0.000 1.236 38 D CA -0.656 53.419 54.000 0.125 0.000 0.898 38 D CB 1.778 42.735 40.800 0.261 0.000 1.401 38 D HN -0.324 nan 8.370 nan 0.000 0.549 39 V N 2.171 122.091 119.914 0.010 0.000 2.252 39 V HA -0.244 3.877 4.120 0.001 0.000 0.249 39 V C 2.296 178.339 176.094 -0.084 0.000 1.056 39 V CA 1.282 63.566 62.300 -0.027 0.000 1.022 39 V CB -0.935 30.862 31.823 -0.044 0.000 0.641 39 V HN 0.544 nan 8.190 nan 0.000 0.445 40 V N -0.339 119.457 119.914 -0.195 0.000 2.332 40 V HA -0.243 3.877 4.120 0.001 0.000 0.248 40 V C 2.256 178.116 176.094 -0.391 0.000 1.055 40 V CA 2.492 64.572 62.300 -0.367 0.000 1.038 40 V CB -0.703 30.786 31.823 -0.558 0.000 0.651 40 V HN 0.473 nan 8.190 nan 0.000 0.450 41 F N 0.225 120.157 119.950 -0.029 0.000 2.123 41 F HA 0.153 4.680 4.527 0.000 0.000 0.289 41 F C 2.442 178.232 175.800 -0.016 0.000 1.099 41 F CA 0.985 58.973 58.000 -0.021 0.000 1.234 41 F CB -1.477 37.511 39.000 -0.020 0.000 1.034 41 F HN 0.051 nan 8.300 nan 0.000 0.479 42 A N -0.138 122.777 122.820 0.160 0.000 1.948 42 A HA -0.180 4.141 4.320 0.001 0.000 0.220 42 A C 1.876 179.487 177.584 0.045 0.000 1.177 42 A CA 1.808 53.897 52.037 0.086 0.000 0.636 42 A CB -0.604 18.433 19.000 0.062 0.000 0.815 42 A HN 0.286 nan 8.150 nan 0.000 0.449 43 E N -0.471 119.740 120.200 0.018 0.000 2.476 43 E HA 0.064 4.414 4.350 0.001 0.000 0.191 43 E C -0.243 176.352 176.600 -0.007 0.000 1.064 43 E CA 0.117 56.515 56.400 -0.003 0.000 0.866 43 E CB -0.170 29.517 29.700 -0.022 0.000 0.952 43 E HN 0.631 nan 8.360 nan 0.000 0.492 44 K N -0.096 120.310 120.400 0.010 0.000 3.071 44 K HA -0.210 4.110 4.320 0.001 0.000 0.265 44 K C 0.773 177.360 176.600 -0.021 0.000 1.060 44 K CA 0.219 56.513 56.287 0.012 0.000 0.767 44 K CB -1.790 30.720 32.500 0.017 0.000 1.241 44 K HN 0.119 nan 8.250 nan 0.000 0.486 45 I N -0.360 120.173 120.570 -0.061 0.000 2.546 45 I HA -0.183 3.987 4.170 0.001 0.000 0.255 45 I C 1.936 177.994 176.117 -0.098 0.000 1.163 45 I CA 0.974 62.221 61.300 -0.088 0.000 1.457 45 I CB 0.215 38.142 38.000 -0.122 0.000 1.092 45 I HN 0.119 nan 8.210 nan 0.000 0.434 46 V N -0.608 119.244 119.914 -0.103 0.000 3.125 46 V HA 0.449 4.570 4.120 0.001 0.000 0.249 46 V C 0.976 177.052 176.094 -0.029 0.000 1.113 46 V CA 0.772 63.011 62.300 -0.102 0.000 1.106 46 V CB -0.561 31.180 31.823 -0.136 0.000 0.768 46 V HN 0.478 nan 8.190 nan 0.000 0.468 47 G N -0.808 108.002 108.800 0.016 0.000 2.324 47 G HA2 0.342 4.303 3.960 0.001 0.000 0.293 47 G HA3 0.342 4.303 3.960 0.001 0.000 0.293 47 G C -2.421 172.511 174.900 0.053 0.000 1.297 47 G CA -0.367 44.753 45.100 0.033 0.000 0.853 47 G HN -0.010 nan 8.290 nan 0.000 0.535 48 D N -1.159 119.266 120.400 0.043 0.000 2.340 48 D HA 0.832 5.472 4.640 0.001 0.000 0.243 48 D C 0.600 176.923 176.300 0.038 0.000 0.988 48 D CA 0.854 54.878 54.000 0.040 0.000 0.959 48 D CB 1.896 42.710 40.800 0.023 0.000 1.226 48 D HN 1.303 nan 8.370 nan 0.000 0.509 49 G N -0.139 108.678 108.800 0.028 0.000 2.392 49 G HA2 0.404 4.365 3.960 0.001 0.000 0.260 49 G HA3 0.404 4.365 3.960 0.001 0.000 0.260 49 G C -1.303 173.596 174.900 -0.002 0.000 1.226 49 G CA -0.054 45.053 45.100 0.011 0.000 0.913 49 G HN 0.656 nan 8.290 nan 0.000 0.483 50 I N -1.997 118.560 120.570 -0.023 0.000 3.264 50 I HA 1.015 5.186 4.170 0.001 0.000 0.309 50 I C 0.058 176.133 176.117 -0.069 0.000 1.099 50 I CA -1.208 60.071 61.300 -0.035 0.000 0.989 50 I CB 1.909 39.891 38.000 -0.031 0.000 1.250 50 I HN 1.354 nan 8.210 nan 0.000 0.478 51 A N 1.888 124.659 122.820 -0.081 0.000 2.454 51 A HA 0.898 5.219 4.320 0.001 0.000 0.302 51 A C -1.064 176.454 177.584 -0.110 0.000 1.079 51 A CA -0.581 51.379 52.037 -0.128 0.000 0.731 51 A CB 1.126 20.049 19.000 -0.129 0.000 1.299 51 A HN 0.694 nan 8.150 nan 0.000 0.413 52 I N 1.134 121.621 120.570 -0.139 0.000 2.509 52 I HA 0.350 4.521 4.170 0.001 0.000 0.293 52 I C -0.061 175.977 176.117 -0.131 0.000 1.020 52 I CA -0.648 60.588 61.300 -0.105 0.000 1.088 52 I CB 2.141 40.092 38.000 -0.081 0.000 1.267 52 I HN 0.493 nan 8.210 nan 0.000 0.430 53 K N 7.227 127.574 120.400 -0.087 0.000 2.264 53 K HA 0.396 4.716 4.320 0.001 0.000 0.277 53 K C -2.471 174.101 176.600 -0.047 0.000 1.067 53 K CA -1.668 54.566 56.287 -0.089 0.000 0.900 53 K CB 1.354 33.825 32.500 -0.049 0.000 1.124 53 K HN 0.175 nan 8.250 nan 0.000 0.469 54 P HA 0.088 nan 4.420 nan 0.000 0.272 54 P C 0.014 177.391 177.300 0.129 0.000 1.223 54 P CA -0.089 63.062 63.100 0.086 0.000 0.784 54 P CB 0.908 32.718 31.700 0.184 0.000 0.923 55 T N -0.259 114.389 114.554 0.157 0.000 3.130 55 T HA 0.364 4.714 4.350 0.001 0.000 0.288 55 T C 0.451 175.215 174.700 0.107 0.000 0.936 55 T CA 0.163 62.331 62.100 0.114 0.000 0.897 55 T CB 0.122 69.030 68.868 0.066 0.000 1.178 55 T HN 0.576 nan 8.240 nan 0.000 0.543 56 G N 1.265 110.156 108.800 0.151 0.000 3.257 56 G HA2 0.425 4.385 3.960 0.001 0.000 0.205 56 G HA3 0.425 4.385 3.960 0.001 0.000 0.205 56 G C -0.082 174.691 174.900 -0.212 0.000 1.234 56 G CA -0.369 44.742 45.100 0.018 0.000 0.918 56 G HN 0.332 nan 8.290 nan 0.000 0.602 57 N N -1.343 117.090 118.700 -0.444 0.000 2.143 57 N HA 0.186 4.927 4.740 0.001 0.000 0.229 57 N C -0.342 174.614 175.510 -0.922 0.000 1.294 57 N CA -0.382 52.090 53.050 -0.965 0.000 0.883 57 N CB 0.592 38.750 38.487 -0.548 0.000 1.148 57 N HN 0.464 nan 8.380 nan 0.000 0.511 58 K N 0.341 120.480 120.400 -0.434 0.000 2.469 58 K HA 0.439 4.760 4.320 0.001 0.000 0.254 58 K C -1.391 175.330 176.600 0.202 0.000 0.939 58 K CA -0.784 55.439 56.287 -0.107 0.000 0.812 58 K CB 2.356 34.814 32.500 -0.069 0.000 1.301 58 K HN -0.099 nan 8.250 nan 0.000 0.433 59 M N 3.029 122.795 119.600 0.277 0.000 2.066 59 M HA 0.266 4.746 4.480 0.001 0.000 0.340 59 M C -1.086 175.290 176.300 0.127 0.000 1.053 59 M CA -0.920 54.565 55.300 0.307 0.000 0.983 59 M CB 1.797 34.636 32.600 0.398 0.000 1.520 59 M HN 0.492 nan 8.290 nan 0.000 0.428 60 V N 2.479 122.469 119.914 0.125 0.000 3.093 60 V HA 0.668 4.789 4.120 0.001 0.000 0.320 60 V C 0.063 176.205 176.094 0.079 0.000 1.093 60 V CA -0.729 61.597 62.300 0.043 0.000 1.016 60 V CB 2.136 33.991 31.823 0.053 0.000 1.096 60 V HN 0.877 nan 8.190 nan 0.000 0.452 61 A N 3.992 126.824 122.820 0.020 0.000 2.450 61 A HA 0.492 4.812 4.320 0.001 0.000 0.255 61 A C -1.741 175.909 177.584 0.110 0.000 1.096 61 A CA -0.868 51.221 52.037 0.087 0.000 0.778 61 A CB 0.162 19.180 19.000 0.031 0.000 1.031 61 A HN 0.682 nan 8.150 nan 0.000 0.494 62 P HA 0.080 nan 4.420 nan 0.000 0.239 62 P C 0.182 177.520 177.300 0.064 0.000 1.188 62 P CA 0.911 64.063 63.100 0.087 0.000 0.794 62 P CB -0.164 31.581 31.700 0.074 0.000 0.937 63 V N -4.052 115.906 119.914 0.073 0.000 3.102 63 V HA 0.599 4.719 4.120 0.001 0.000 0.312 63 V C -0.989 175.134 176.094 0.049 0.000 1.135 63 V CA -1.170 61.162 62.300 0.055 0.000 1.022 63 V CB 2.021 33.875 31.823 0.052 0.000 1.056 63 V HN -0.324 nan 8.190 nan 0.000 0.436 64 D N 1.428 121.850 120.400 0.037 0.000 2.312 64 D HA 0.696 5.336 4.640 0.001 0.000 0.252 64 D C 0.388 176.708 176.300 0.034 0.000 1.150 64 D CA 1.436 55.454 54.000 0.030 0.000 0.870 64 D CB 1.449 42.262 40.800 0.022 0.000 1.153 64 D HN 1.247 nan 8.370 nan 0.000 0.457 65 G N 1.274 110.094 108.800 0.034 0.000 2.392 65 G HA2 0.192 4.152 3.960 0.001 0.000 0.260 65 G HA3 0.192 4.152 3.960 0.001 0.000 0.260 65 G C -1.339 173.583 174.900 0.037 0.000 1.226 65 G CA -0.548 44.574 45.100 0.038 0.000 0.913 65 G HN 0.293 nan 8.290 nan 0.000 0.483 66 T N 1.400 115.982 114.554 0.046 0.000 2.791 66 T HA 0.541 4.891 4.350 0.001 0.000 0.288 66 T C 0.434 175.174 174.700 0.066 0.000 0.999 66 T CA -0.198 61.929 62.100 0.045 0.000 0.952 66 T CB 1.269 70.161 68.868 0.041 0.000 0.938 66 T HN 0.500 nan 8.240 nan 0.000 0.444 67 I N 2.996 123.601 120.570 0.059 0.000 2.752 67 I HA 0.054 4.224 4.170 0.001 0.000 0.289 67 I C 1.475 177.652 176.117 0.099 0.000 1.197 67 I CA 0.534 61.885 61.300 0.085 0.000 1.432 67 I CB 0.708 38.722 38.000 0.023 0.000 1.359 67 I HN 0.883 nan 8.210 nan 0.000 0.571 68 G N 6.150 115.036 108.800 0.143 0.000 2.724 68 G HA2 0.055 4.015 3.960 0.001 0.000 0.217 68 G HA3 0.055 4.015 3.960 0.001 0.000 0.217 68 G C 0.215 175.195 174.900 0.134 0.000 1.251 68 G CA 0.303 45.477 45.100 0.124 0.000 0.867 68 G HN 0.346 nan 8.290 nan 0.000 0.590 69 K N -0.105 120.403 120.400 0.180 0.000 2.318 69 K HA 0.682 5.002 4.320 0.001 0.000 0.249 69 K C -1.153 175.592 176.600 0.242 0.000 0.942 69 K CA -0.760 55.649 56.287 0.204 0.000 0.808 69 K CB 1.846 34.499 32.500 0.255 0.000 1.189 69 K HN 0.151 nan 8.250 nan 0.000 0.428 70 I N 3.716 124.422 120.570 0.227 0.000 2.439 70 I HA 0.299 4.470 4.170 0.001 0.000 0.285 70 I C -0.384 175.919 176.117 0.310 0.000 1.021 70 I CA -1.035 60.396 61.300 0.217 0.000 1.091 70 I CB 0.943 39.016 38.000 0.123 0.000 1.242 70 I HN 0.295 nan 8.210 nan 0.000 0.439 71 F N 4.557 124.514 119.950 0.012 0.000 2.607 71 F HA -0.029 4.498 4.527 0.000 0.000 0.374 71 F C 1.973 177.786 175.800 0.021 0.000 1.104 71 F CA -0.403 57.597 58.000 -0.000 0.000 1.296 71 F CB 0.308 39.255 39.000 -0.088 0.000 1.085 71 F HN 0.610 nan 8.300 nan 0.000 0.584 72 E N -0.366 119.929 120.200 0.159 0.000 2.331 72 E HA -0.205 4.146 4.350 0.001 0.000 0.199 72 E C 0.906 177.583 176.600 0.129 0.000 1.008 72 E CA 1.639 58.101 56.400 0.103 0.000 0.843 72 E CB -0.418 29.308 29.700 0.044 0.000 0.761 72 E HN 0.651 nan 8.360 nan 0.000 0.507 73 T N -1.247 113.426 114.554 0.199 0.000 3.144 73 T HA 0.112 4.462 4.350 0.001 0.000 0.249 73 T C 0.385 175.177 174.700 0.152 0.000 1.089 73 T CA 0.031 62.255 62.100 0.207 0.000 0.989 73 T CB -0.109 68.919 68.868 0.266 0.000 0.992 73 T HN 0.120 nan 8.240 nan 0.000 0.540 74 N N 2.159 120.924 118.700 0.109 0.000 2.678 74 N HA -0.202 4.539 4.740 0.001 0.000 0.250 74 N C 0.597 175.922 175.510 -0.309 0.000 1.136 74 N CA 1.522 54.568 53.050 -0.007 0.000 0.757 74 N CB -1.581 36.958 38.487 0.088 0.000 1.135 74 N HN 0.891 nan 8.380 nan 0.000 0.565 75 H N -1.821 116.901 119.070 -0.581 0.000 2.586 75 H HA 0.664 5.220 4.556 0.001 0.000 0.273 75 H C 0.390 175.375 175.328 -0.572 0.000 0.997 75 H CA 0.615 56.064 56.048 -0.997 0.000 1.177 75 H CB 0.376 29.340 29.762 -1.330 0.000 1.471 75 H HN 0.294 nan 8.280 nan 0.000 0.538 76 A N 0.756 123.022 122.820 -0.924 0.000 2.587 76 A HA 0.597 4.918 4.320 0.001 0.000 0.293 76 A C -1.656 175.638 177.584 -0.484 0.000 1.087 76 A CA -0.646 50.833 52.037 -0.931 0.000 0.692 76 A CB 1.643 19.748 19.000 -1.491 0.000 1.291 76 A HN 0.352 nan 8.150 nan 0.000 0.407 77 F N -1.073 118.578 119.950 -0.498 0.000 2.713 77 F HA 0.863 5.390 4.527 0.000 0.000 0.311 77 F C -0.459 175.279 175.800 -0.103 0.000 1.141 77 F CA -0.704 57.173 58.000 -0.205 0.000 0.939 77 F CB 1.014 39.943 39.000 -0.117 0.000 1.325 77 F HN 0.465 nan 8.300 nan 0.000 0.453 78 S N 1.503 117.302 115.700 0.165 0.000 2.677 78 S HA 0.873 5.343 4.470 0.001 0.000 0.304 78 S C -1.447 173.299 174.600 0.243 0.000 1.108 78 S CA -0.793 57.485 58.200 0.129 0.000 0.944 78 S CB 2.010 65.323 63.200 0.189 0.000 1.127 78 S HN 0.934 nan 8.310 nan 0.000 0.511 79 I N 1.606 122.273 120.570 0.162 0.000 2.731 79 I HA 0.276 4.447 4.170 0.001 0.000 0.289 79 I C -1.800 174.381 176.117 0.107 0.000 1.399 79 I CA -0.350 61.054 61.300 0.173 0.000 1.048 79 I CB 1.566 39.724 38.000 0.263 0.000 1.345 79 I HN 0.762 nan 8.210 nan 0.000 0.425 80 E N 6.006 126.260 120.200 0.089 0.000 2.113 80 E HA 0.393 4.743 4.350 0.001 0.000 0.273 80 E C -0.715 175.918 176.600 0.055 0.000 0.924 80 E CA -0.616 55.822 56.400 0.064 0.000 0.764 80 E CB 1.702 31.433 29.700 0.052 0.000 1.104 80 E HN 0.575 nan 8.360 nan 0.000 0.406 81 S N 3.144 118.873 115.700 0.049 0.000 2.589 81 S HA -0.005 4.465 4.470 0.001 0.000 0.265 81 S C 0.578 175.197 174.600 0.033 0.000 1.342 81 S CA -0.292 57.933 58.200 0.041 0.000 1.005 81 S CB 0.893 64.115 63.200 0.036 0.000 0.909 81 S HN 0.518 nan 8.310 nan 0.000 0.555 82 D N 1.410 121.827 120.400 0.028 0.000 2.144 82 D HA -0.081 4.559 4.640 0.001 0.000 0.199 82 D C 1.930 178.243 176.300 0.020 0.000 0.984 82 D CA 1.769 55.783 54.000 0.023 0.000 0.834 82 D CB -0.645 40.167 40.800 0.020 0.000 0.955 82 D HN 0.738 nan 8.370 nan 0.000 0.465 83 S N -0.465 115.247 115.700 0.020 0.000 2.653 83 S HA 0.200 4.670 4.470 0.001 0.000 0.233 83 S C 1.695 176.305 174.600 0.018 0.000 0.970 83 S CA 0.552 58.763 58.200 0.018 0.000 0.947 83 S CB -0.037 63.173 63.200 0.017 0.000 0.771 83 S HN 0.380 nan 8.310 nan 0.000 0.538 84 G N 0.355 109.167 108.800 0.021 0.000 2.136 84 G HA2 -0.237 3.723 3.960 0.001 0.000 0.242 84 G HA3 -0.237 3.723 3.960 0.001 0.000 0.242 84 G C -0.055 174.858 174.900 0.022 0.000 0.989 84 G CA -0.016 45.096 45.100 0.020 0.000 0.682 84 G HN 0.584 nan 8.290 nan 0.000 0.522 85 V N 0.465 120.394 119.914 0.025 0.000 2.407 85 V HA 0.483 4.604 4.120 0.001 0.000 0.278 85 V C 0.403 176.517 176.094 0.033 0.000 1.037 85 V CA -0.466 61.849 62.300 0.026 0.000 0.900 85 V CB 1.690 33.528 31.823 0.024 0.000 0.983 85 V HN 0.351 nan 8.190 nan 0.000 0.459 86 E N 5.324 125.544 120.200 0.033 0.000 2.092 86 E HA 0.569 4.920 4.350 0.001 0.000 0.271 86 E C -0.860 175.768 176.600 0.047 0.000 0.919 86 E CA -0.385 56.040 56.400 0.042 0.000 0.760 86 E CB 1.549 31.271 29.700 0.037 0.000 1.106 86 E HN 0.659 nan 8.360 nan 0.000 0.408 87 L N 0.622 121.875 121.223 0.050 0.000 2.301 87 L HA 0.759 5.099 4.340 0.001 0.000 0.264 87 L C -0.894 176.006 176.870 0.051 0.000 1.016 87 L CA -1.154 53.710 54.840 0.040 0.000 0.821 87 L CB 1.423 43.485 42.059 0.004 0.000 1.346 87 L HN 0.385 nan 8.230 nan 0.000 0.429 88 F N 1.443 121.294 119.950 -0.165 0.000 2.539 88 F HA 0.742 5.269 4.527 0.001 0.000 0.318 88 F C -1.503 174.090 175.800 -0.344 0.000 1.135 88 F CA -0.604 57.248 58.000 -0.247 0.000 0.915 88 F CB 1.973 40.899 39.000 -0.123 0.000 1.176 88 F HN 0.236 nan 8.300 nan 0.000 0.440 89 V N 6.216 125.377 119.914 -1.254 0.000 2.448 89 V HA 0.341 4.462 4.120 0.001 0.000 0.295 89 V C -0.927 174.458 176.094 -1.181 0.000 1.025 89 V CA -0.591 61.051 62.300 -1.096 0.000 0.859 89 V CB 1.372 32.541 31.823 -1.089 0.000 0.988 89 V HN 0.816 nan 8.190 nan 0.000 0.431 90 H N 4.954 123.422 119.070 -1.002 0.000 2.727 90 H HA 0.364 4.920 4.556 0.001 0.000 0.330 90 H C -1.508 173.583 175.328 -0.396 0.000 0.986 90 H CA -0.599 54.991 56.048 -0.762 0.000 1.251 90 H CB 1.415 30.801 29.762 -0.626 0.000 1.493 90 H HN 0.582 nan 8.280 nan 0.000 0.515 91 F N 4.811 124.386 119.950 -0.625 0.000 2.471 91 F HA 0.344 4.871 4.527 0.000 0.000 0.365 91 F C 0.959 176.601 175.800 -0.263 0.000 1.095 91 F CA 1.484 59.260 58.000 -0.374 0.000 1.174 91 F CB -0.023 38.804 39.000 -0.288 0.000 1.105 91 F HN 0.929 nan 8.300 nan 0.000 0.535 92 G N 5.224 113.790 108.800 -0.391 0.000 2.804 92 G HA2 -0.220 3.741 3.960 0.001 0.000 0.230 92 G HA3 -0.220 3.741 3.960 0.001 0.000 0.230 92 G C -1.388 173.584 174.900 0.118 0.000 1.386 92 G CA -0.444 44.587 45.100 -0.115 0.000 0.875 92 G HN 0.752 nan 8.290 nan 0.000 0.557 93 I N 1.059 121.715 120.570 0.143 0.000 2.362 93 I HA 0.517 4.688 4.170 0.001 0.000 0.289 93 I C 0.308 176.548 176.117 0.204 0.000 0.994 93 I CA 0.403 61.843 61.300 0.234 0.000 1.158 93 I CB 1.730 39.821 38.000 0.151 0.000 1.315 93 I HN 0.682 nan 8.210 nan 0.000 0.451 94 D N 2.502 123.056 120.400 0.257 0.000 3.076 94 D HA -0.191 4.450 4.640 0.001 0.000 0.218 94 D C 1.341 177.680 176.300 0.065 0.000 1.156 94 D CA 1.503 55.598 54.000 0.158 0.000 0.921 94 D CB -1.057 39.807 40.800 0.107 0.000 1.113 94 D HN 0.704 nan 8.370 nan 0.000 0.418 95 T N -1.761 112.788 114.554 -0.009 0.000 2.918 95 T HA -0.186 4.164 4.350 0.001 0.000 0.271 95 T C 1.949 176.461 174.700 -0.315 0.000 1.104 95 T CA 0.992 62.972 62.100 -0.199 0.000 1.114 95 T CB -0.021 68.638 68.868 -0.348 0.000 0.855 95 T HN 0.280 nan 8.240 nan 0.000 0.518 96 V N 1.717 121.480 119.914 -0.251 0.000 2.828 96 V HA -0.224 3.896 4.120 0.001 0.000 0.260 96 V C 2.232 178.320 176.094 -0.009 0.000 1.101 96 V CA 1.692 63.938 62.300 -0.089 0.000 1.123 96 V CB -0.581 31.289 31.823 0.079 0.000 0.704 96 V HN 0.609 nan 8.190 nan 0.000 0.493 97 E N 0.316 120.519 120.200 0.005 0.000 2.038 97 E HA -0.241 4.110 4.350 0.001 0.000 0.195 97 E C 2.077 178.700 176.600 0.038 0.000 1.000 97 E CA 1.696 58.114 56.400 0.029 0.000 0.803 97 E CB -0.417 29.305 29.700 0.036 0.000 0.750 97 E HN 0.556 nan 8.360 nan 0.000 0.448 98 L N 0.742 121.995 121.223 0.051 0.000 2.357 98 L HA -0.202 4.138 4.340 0.001 0.000 0.220 98 L C 1.037 177.959 176.870 0.086 0.000 1.123 98 L CA 0.992 55.880 54.840 0.079 0.000 0.782 98 L CB -0.738 41.401 42.059 0.133 0.000 0.910 98 L HN 0.219 nan 8.230 nan 0.000 0.442 99 K N -0.484 119.960 120.400 0.074 0.000 3.048 99 K HA -0.283 4.037 4.320 0.001 0.000 0.274 99 K C 0.988 177.655 176.600 0.112 0.000 1.098 99 K CA 0.299 56.633 56.287 0.078 0.000 0.807 99 K CB -1.442 31.093 32.500 0.057 0.000 1.217 99 K HN 0.708 nan 8.250 nan 0.000 0.477 100 G N -0.105 108.804 108.800 0.182 0.000 2.253 100 G HA2 -0.255 3.705 3.960 0.001 0.000 0.209 100 G HA3 -0.255 3.705 3.960 0.001 0.000 0.209 100 G C -0.228 174.822 174.900 0.251 0.000 0.997 100 G CA 0.083 45.326 45.100 0.237 0.000 0.640 100 G HN 0.346 nan 8.290 nan 0.000 0.496 101 E N 0.928 121.221 120.200 0.156 0.000 2.417 101 E HA 0.395 4.746 4.350 0.001 0.000 0.261 101 E C 1.409 177.960 176.600 -0.080 0.000 1.000 101 E CA 1.323 57.751 56.400 0.046 0.000 0.919 101 E CB 0.079 29.789 29.700 0.016 0.000 0.955 101 E HN 1.362 nan 8.360 nan 0.000 0.455 102 G N 3.987 112.686 108.800 -0.169 0.000 2.213 102 G HA2 -0.247 3.713 3.960 0.001 0.000 0.226 102 G HA3 -0.247 3.713 3.960 0.001 0.000 0.226 102 G C -0.236 174.279 174.900 -0.642 0.000 0.992 102 G CA -0.182 44.648 45.100 -0.450 0.000 0.632 102 G HN 0.457 nan 8.290 nan 0.000 0.511 103 F N 1.161 121.100 119.950 -0.019 0.000 2.482 103 F HA 0.722 5.249 4.527 0.001 0.000 0.331 103 F C 0.376 176.181 175.800 0.008 0.000 1.115 103 F CA -0.887 57.111 58.000 -0.003 0.000 0.955 103 F CB 2.106 41.098 39.000 -0.014 0.000 1.136 103 F HN -0.173 nan 8.300 nan 0.000 0.452 104 K N 2.756 123.256 120.400 0.166 0.000 2.413 104 K HA 0.348 4.668 4.320 0.001 0.000 0.257 104 K C -0.588 176.062 176.600 0.083 0.000 0.946 104 K CA -0.901 55.439 56.287 0.089 0.000 0.823 104 K CB 1.957 34.477 32.500 0.032 0.000 1.109 104 K HN 0.688 nan 8.250 nan 0.000 0.427 105 R N 4.827 125.366 120.500 0.064 0.000 2.196 105 R HA 0.155 4.495 4.340 0.001 0.000 0.340 105 R C 0.089 176.391 176.300 0.003 0.000 1.043 105 R CA -0.147 55.972 56.100 0.033 0.000 0.883 105 R CB 0.379 30.701 30.300 0.036 0.000 1.078 105 R HN 0.576 nan 8.270 nan 0.000 0.462 106 I N 3.464 124.022 120.570 -0.020 0.000 2.703 106 I HA 0.096 4.266 4.170 0.001 0.000 0.259 106 I C 1.036 177.125 176.117 -0.047 0.000 1.151 106 I CA 0.846 62.126 61.300 -0.033 0.000 1.470 106 I CB 0.125 38.102 38.000 -0.039 0.000 1.112 106 I HN 0.726 nan 8.210 nan 0.000 0.437 107 A N 0.270 123.046 122.820 -0.072 0.000 2.261 107 A HA 0.842 5.162 4.320 0.001 0.000 0.323 107 A C -0.015 177.541 177.584 -0.046 0.000 1.107 107 A CA 0.006 51.997 52.037 -0.076 0.000 0.883 107 A CB 0.251 19.173 19.000 -0.130 0.000 1.251 107 A HN 0.158 nan 8.150 nan 0.000 0.502 108 E N 0.049 120.230 120.200 -0.033 0.000 2.238 108 E HA 0.503 4.854 4.350 0.001 0.000 0.267 108 E C -0.640 175.962 176.600 0.003 0.000 0.887 108 E CA -0.802 55.593 56.400 -0.008 0.000 0.769 108 E CB 0.687 nan 29.700 nan 0.000 1.187 108 E HN 0.692 nan 8.360 nan 0.000 0.416 109 E N 0.185 120.399 120.200 0.024 0.000 2.585 109 E HA 0.273 4.624 4.350 0.001 0.000 0.252 109 E C 0.965 177.586 176.600 0.034 0.000 0.981 109 E CA 1.842 58.268 56.400 0.043 0.000 0.943 109 E CB 0.405 30.138 29.700 0.054 0.000 0.923 109 E HN 1.094 nan 8.360 nan 0.000 0.486 110 G N 3.472 112.294 108.800 0.037 0.000 2.284 110 G HA2 -0.298 3.662 3.960 0.001 0.000 0.216 110 G HA3 -0.298 3.662 3.960 0.001 0.000 0.216 110 G C 0.452 175.364 174.900 0.020 0.000 1.009 110 G CA 0.130 45.248 45.100 0.030 0.000 0.625 110 G HN 0.555 nan 8.290 nan 0.000 0.501 111 Q N 1.233 121.040 119.800 0.011 0.000 2.386 111 Q HA 0.497 4.837 4.340 0.001 0.000 0.282 111 Q C 0.618 176.621 176.000 0.005 0.000 1.050 111 Q CA 0.786 56.590 55.803 0.001 0.000 0.918 111 Q CB 0.229 28.959 28.738 -0.014 0.000 1.266 111 Q HN 0.926 nan 8.270 nan 0.000 0.423 112 R N 2.050 122.552 120.500 0.003 0.000 2.294 112 R HA 0.577 4.917 4.340 0.001 0.000 0.319 112 R C -0.668 175.631 176.300 -0.000 0.000 0.984 112 R CA 0.057 56.162 56.100 0.007 0.000 0.861 112 R CB 0.485 30.790 30.300 0.009 0.000 1.104 112 R HN 0.633 nan 8.270 nan 0.000 0.451 113 V N -3.054 116.861 119.914 0.003 0.000 3.158 113 V HA 1.043 5.163 4.120 0.001 0.000 0.311 113 V C -0.051 176.047 176.094 0.006 0.000 1.181 113 V CA -0.809 61.488 62.300 -0.005 0.000 1.054 113 V CB 1.522 33.332 31.823 -0.022 0.000 1.085 113 V HN 1.214 nan 8.190 nan 0.000 0.446 114 K N -0.051 120.351 120.400 0.002 0.000 2.426 114 K HA 0.805 5.126 4.320 0.001 0.000 0.251 114 K C -0.519 176.088 176.600 0.010 0.000 0.941 114 K CA -0.325 55.967 56.287 0.009 0.000 0.808 114 K CB 1.528 nan 32.500 nan 0.000 1.265 114 K HN 1.556 nan 8.250 nan 0.000 0.432 115 V N 1.597 121.522 119.914 0.019 0.000 2.839 115 V HA 0.211 4.332 4.120 0.001 0.000 0.296 115 V C 1.955 178.059 176.094 0.016 0.000 1.239 115 V CA 2.050 64.364 62.300 0.023 0.000 1.349 115 V CB -0.120 31.717 31.823 0.023 0.000 0.852 115 V HN 1.995 nan 8.190 nan 0.000 0.504 116 G N 3.365 112.176 108.800 0.019 0.000 2.253 116 G HA2 -0.224 3.736 3.960 0.001 0.000 0.251 116 G HA3 -0.224 3.736 3.960 0.001 0.000 0.251 116 G C -0.060 174.839 174.900 -0.003 0.000 0.998 116 G CA 0.181 45.287 45.100 0.011 0.000 0.621 116 G HN 0.750 nan 8.290 nan 0.000 0.524 117 D N 1.931 122.325 120.400 -0.010 0.000 2.417 117 D HA 0.463 5.103 4.640 0.001 0.000 0.250 117 D C 0.845 177.112 176.300 -0.054 0.000 1.166 117 D CA 0.555 54.537 54.000 -0.030 0.000 0.881 117 D CB 0.845 41.624 40.800 -0.034 0.000 1.164 117 D HN 0.118 nan 8.370 nan 0.000 0.467 118 T N 1.819 116.339 114.554 -0.056 0.000 2.902 118 T HA 0.133 4.483 4.350 0.001 0.000 0.301 118 T C 1.405 176.028 174.700 -0.129 0.000 1.012 118 T CA -0.337 61.719 62.100 -0.072 0.000 1.151 118 T CB 0.873 69.709 68.868 -0.052 0.000 0.946 118 T HN 0.092 nan 8.240 nan 0.000 0.542 119 V N 3.726 123.524 119.914 -0.194 0.000 2.911 119 V HA 0.390 4.511 4.120 0.001 0.000 0.237 119 V C 0.468 176.449 176.094 -0.188 0.000 1.156 119 V CA 0.478 62.582 62.300 -0.327 0.000 1.180 119 V CB 0.187 31.514 31.823 -0.828 0.000 0.932 119 V HN 0.710 nan 8.190 nan 0.000 0.483 120 I N -0.176 120.345 120.570 -0.083 0.000 2.722 120 I HA 0.441 4.612 4.170 0.001 0.000 0.295 120 I C -0.989 175.196 176.117 0.112 0.000 1.161 120 I CA -0.387 60.942 61.300 0.047 0.000 1.032 120 I CB 3.042 41.114 38.000 0.119 0.000 1.244 120 I HN 0.071 nan 8.210 nan 0.000 0.421 121 E N 4.414 124.670 120.200 0.093 0.000 2.183 121 E HA 0.627 4.977 4.350 0.001 0.000 0.271 121 E C -1.593 175.052 176.600 0.076 0.000 0.919 121 E CA -0.601 55.805 56.400 0.011 0.000 0.781 121 E CB 2.128 31.799 29.700 -0.047 0.000 1.140 121 E HN 0.383 nan 8.360 nan 0.000 0.402 122 F N 0.157 120.053 119.950 -0.090 0.000 2.599 122 F HA 0.468 4.995 4.527 0.000 0.000 0.311 122 F C -0.771 174.869 175.800 -0.268 0.000 1.076 122 F CA -1.398 56.439 58.000 -0.271 0.000 0.937 122 F CB 1.143 39.889 39.000 -0.424 0.000 1.282 122 F HN 0.142 nan 8.300 nan 0.000 0.460 123 D N 3.070 123.387 120.400 -0.138 0.000 2.441 123 D HA 0.128 4.768 4.640 0.001 0.000 0.221 123 D C 0.791 177.096 176.300 0.009 0.000 1.156 123 D CA -0.072 53.858 54.000 -0.117 0.000 0.896 123 D CB 1.078 41.793 40.800 -0.141 0.000 1.028 123 D HN 0.736 nan 8.370 nan 0.000 0.509 124 L N 6.516 127.782 121.223 0.072 0.000 2.079 124 L HA -0.014 4.326 4.340 0.001 0.000 0.210 124 L C -1.052 175.887 176.870 0.115 0.000 1.081 124 L CA 1.766 56.741 54.840 0.226 0.000 0.752 124 L CB -0.745 41.475 42.059 0.267 0.000 0.896 124 L HN 0.366 nan 8.230 nan 0.000 0.433 125 P HA -0.076 nan 4.420 nan 0.000 0.224 125 P C 2.036 179.342 177.300 0.011 0.000 1.157 125 P CA 0.946 64.062 63.100 0.027 0.000 0.799 125 P CB 0.081 31.787 31.700 0.010 0.000 0.809 126 L N -0.665 120.549 121.223 -0.016 0.000 2.007 126 L HA -0.088 4.252 4.340 0.001 0.000 0.205 126 L C 2.251 179.104 176.870 -0.028 0.000 1.073 126 L CA 1.487 56.307 54.840 -0.033 0.000 0.744 126 L CB -0.844 41.174 42.059 -0.069 0.000 0.898 126 L HN -0.171 nan 8.230 nan 0.000 0.435 127 L N 0.003 121.191 121.223 -0.058 0.000 2.127 127 L HA -0.262 4.079 4.340 0.001 0.000 0.211 127 L C 2.507 179.418 176.870 0.068 0.000 1.089 127 L CA 1.619 56.437 54.840 -0.037 0.000 0.757 127 L CB -0.463 41.520 42.059 -0.127 0.000 0.899 127 L HN 0.450 nan 8.230 nan 0.000 0.434 128 E N 0.380 120.626 120.200 0.076 0.000 2.152 128 E HA -0.197 4.153 4.350 0.001 0.000 0.192 128 E C 2.093 178.724 176.600 0.052 0.000 0.983 128 E CA 1.316 57.767 56.400 0.084 0.000 0.818 128 E CB 0.185 29.936 29.700 0.085 0.000 0.758 128 E HN 0.495 nan 8.360 nan 0.000 0.467 129 E N 1.068 121.289 120.200 0.034 0.000 2.447 129 E HA -0.027 4.323 4.350 0.001 0.000 0.195 129 E C 1.265 177.880 176.600 0.025 0.000 1.028 129 E CA 0.860 57.276 56.400 0.025 0.000 0.876 129 E CB -0.325 29.384 29.700 0.016 0.000 0.885 129 E HN 0.466 nan 8.360 nan 0.000 0.500 130 K N -1.033 119.383 120.400 0.028 0.000 2.469 130 K HA 0.650 4.970 4.320 0.001 0.000 0.204 130 K C 0.353 176.981 176.600 0.047 0.000 1.047 130 K CA 0.204 56.509 56.287 0.029 0.000 1.072 130 K CB 1.195 33.706 32.500 0.018 0.000 0.863 130 K HN 0.230 nan 8.250 nan 0.000 0.530 131 A N 0.906 123.764 122.820 0.064 0.000 2.350 131 A HA 0.328 4.648 4.320 0.001 0.000 0.324 131 A C 0.824 178.450 177.584 0.071 0.000 1.118 131 A CA -0.801 51.288 52.037 0.086 0.000 0.783 131 A CB 1.604 20.692 19.000 0.147 0.000 1.236 131 A HN -0.022 nan 8.150 nan 0.000 0.457 132 K N 0.439 120.879 120.400 0.067 0.000 2.089 132 K HA -0.028 4.292 4.320 0.001 0.000 0.210 132 K C 0.994 177.620 176.600 0.044 0.000 1.048 132 K CA 1.894 58.214 56.287 0.054 0.000 0.926 132 K CB -0.314 32.222 32.500 0.061 0.000 0.714 132 K HN 0.900 nan 8.250 nan 0.000 0.448 133 S N -2.203 113.525 115.700 0.046 0.000 2.547 133 S HA 0.301 4.771 4.470 0.001 0.000 0.270 133 S C 0.276 174.861 174.600 -0.025 0.000 1.150 133 S CA -0.133 58.071 58.200 0.008 0.000 0.850 133 S CB 2.029 65.225 63.200 -0.006 0.000 1.118 133 S HN 0.429 nan 8.310 nan 0.000 0.461 134 T N 0.887 115.382 114.554 -0.098 0.000 3.069 134 T HA 0.369 4.719 4.350 0.001 0.000 0.252 134 T C 0.600 174.994 174.700 -0.511 0.000 1.053 134 T CA -0.159 61.768 62.100 -0.287 0.000 0.964 134 T CB -0.485 68.305 68.868 -0.130 0.000 1.005 134 T HN 0.463 nan 8.240 nan 0.000 0.532 135 L N 2.955 123.999 121.223 -0.299 0.000 2.615 135 L HA 0.130 4.470 4.340 0.001 0.000 0.271 135 L C 0.042 176.672 176.870 -0.401 0.000 1.183 135 L CA 0.298 54.965 54.840 -0.289 0.000 0.933 135 L CB 0.059 42.014 42.059 -0.173 0.000 1.199 135 L HN 0.186 nan 8.230 nan 0.000 0.487 136 T N 5.513 119.808 114.554 -0.432 0.000 2.910 136 T HA 0.282 4.632 4.350 0.001 0.000 0.323 136 T C -2.318 172.165 174.700 -0.362 0.000 1.091 136 T CA -1.326 60.505 62.100 -0.449 0.000 0.960 136 T CB 0.826 69.398 68.868 -0.493 0.000 1.024 136 T HN 0.271 nan 8.240 nan 0.000 0.509 137 P HA 0.189 nan 4.420 nan 0.000 0.267 137 P C -0.744 176.355 177.300 -0.335 0.000 1.205 137 P CA -0.268 62.577 63.100 -0.425 0.000 0.765 137 P CB 0.575 31.808 31.700 -0.778 0.000 0.828 138 V N 4.930 124.718 119.914 -0.210 0.000 2.304 138 V HA 0.340 4.460 4.120 0.001 0.000 0.278 138 V C 0.395 176.445 176.094 -0.075 0.000 1.018 138 V CA -0.639 61.557 62.300 -0.172 0.000 0.814 138 V CB 1.430 33.177 31.823 -0.127 0.000 1.021 138 V HN 0.432 nan 8.190 nan 0.000 0.440 139 V N 3.141 123.046 119.914 -0.016 0.000 2.864 139 V HA 0.730 4.850 4.120 0.001 0.000 0.314 139 V C -0.614 175.528 176.094 0.080 0.000 1.073 139 V CA -0.960 61.385 62.300 0.075 0.000 0.956 139 V CB 2.250 34.178 31.823 0.176 0.000 1.023 139 V HN 0.558 nan 8.190 nan 0.000 0.435 140 I N 3.557 124.162 120.570 0.059 0.000 2.297 140 I HA 0.346 4.516 4.170 0.001 0.000 0.291 140 I C 1.395 177.539 176.117 0.045 0.000 1.033 140 I CA 0.615 61.942 61.300 0.044 0.000 1.253 140 I CB 1.730 39.746 38.000 0.027 0.000 1.396 140 I HN 0.804 nan 8.210 nan 0.000 0.476 141 S N 3.867 119.595 115.700 0.046 0.000 2.436 141 S HA -0.040 4.430 4.470 0.001 0.000 0.228 141 S C 1.109 175.712 174.600 0.005 0.000 1.014 141 S CA 0.724 58.936 58.200 0.020 0.000 0.950 141 S CB -0.217 62.992 63.200 0.015 0.000 0.784 141 S HN 0.790 nan 8.310 nan 0.000 0.504 142 N N 0.834 119.541 118.700 0.012 0.000 2.761 142 N HA 0.132 4.873 4.740 0.001 0.000 0.317 142 N C 0.659 176.173 175.510 0.007 0.000 1.546 142 N CA -0.218 52.836 53.050 0.007 0.000 1.015 142 N CB -0.022 38.471 38.487 0.010 0.000 1.343 142 N HN 0.076 nan 8.380 nan 0.000 0.504 143 M N 0.353 119.957 119.600 0.006 0.000 2.143 143 M HA -0.170 4.311 4.480 0.001 0.000 0.258 143 M C 0.363 176.665 176.300 0.003 0.000 1.071 143 M CA 1.452 56.755 55.300 0.006 0.000 1.088 143 M CB -0.781 31.821 32.600 0.004 0.000 1.360 143 M HN 0.166 nan 8.290 nan 0.000 0.404 144 D N -0.116 120.284 120.400 0.001 0.000 2.351 144 D HA -0.122 4.519 4.640 0.001 0.000 0.216 144 D C 1.633 177.934 176.300 0.002 0.000 0.968 144 D CA 0.854 54.854 54.000 -0.000 0.000 0.899 144 D CB -0.131 40.668 40.800 -0.003 0.000 0.907 144 D HN 0.418 nan 8.370 nan 0.000 0.514 145 E N -0.739 119.463 120.200 0.004 0.000 2.472 145 E HA 0.124 4.474 4.350 0.001 0.000 0.196 145 E C -0.204 176.400 176.600 0.006 0.000 1.033 145 E CA -0.098 56.305 56.400 0.005 0.000 0.886 145 E CB 0.446 30.151 29.700 0.008 0.000 0.944 145 E HN 0.098 nan 8.360 nan 0.000 0.492 146 I N 1.216 121.790 120.570 0.006 0.000 2.297 146 I HA 0.074 4.245 4.170 0.001 0.000 0.291 146 I C 0.892 177.012 176.117 0.005 0.000 1.033 146 I CA 0.142 61.446 61.300 0.006 0.000 1.253 146 I CB 1.281 39.286 38.000 0.008 0.000 1.396 146 I HN -0.128 nan 8.210 nan 0.000 0.476 147 K N 4.046 124.448 120.400 0.005 0.000 2.098 147 K HA 0.139 4.459 4.320 0.001 0.000 0.203 147 K C -0.041 176.561 176.600 0.004 0.000 1.051 147 K CA 0.820 57.109 56.287 0.004 0.000 0.957 147 K CB 0.279 32.781 32.500 0.004 0.000 0.738 147 K HN 0.529 nan 8.250 nan 0.000 0.447 148 E N 0.612 120.815 120.200 0.005 0.000 2.275 148 E HA 0.329 4.679 4.350 0.001 0.000 0.270 148 E C -1.782 174.821 176.600 0.005 0.000 0.882 148 E CA -0.486 55.917 56.400 0.004 0.000 0.758 148 E CB 2.395 32.097 29.700 0.004 0.000 1.195 148 E HN -0.072 nan 8.360 nan 0.000 0.419 149 L N 4.303 125.529 121.223 0.005 0.000 2.376 149 L HA 0.534 4.874 4.340 0.001 0.000 0.275 149 L C -1.723 175.149 176.870 0.004 0.000 0.987 149 L CA -0.471 54.373 54.840 0.005 0.000 0.828 149 L CB 0.935 42.998 42.059 0.007 0.000 1.249 149 L HN 0.475 nan 8.230 nan 0.000 0.409 150 I N 4.736 125.309 120.570 0.004 0.000 2.378 150 I HA 0.415 4.586 4.170 0.001 0.000 0.291 150 I C -0.473 175.645 176.117 0.002 0.000 0.992 150 I CA -0.400 60.902 61.300 0.003 0.000 1.154 150 I CB 1.637 39.639 38.000 0.003 0.000 1.315 150 I HN 0.419 nan 8.210 nan 0.000 0.448 151 K N 6.983 127.383 120.400 0.001 0.000 2.265 151 K HA 0.639 4.960 4.320 0.001 0.000 0.267 151 K C -0.779 175.820 176.600 -0.002 0.000 0.994 151 K CA -0.647 55.640 56.287 -0.001 0.000 0.860 151 K CB 1.615 34.114 32.500 -0.002 0.000 1.099 151 K HN 0.439 nan 8.250 nan 0.000 0.448 152 L N 0.819 122.041 121.223 -0.002 0.000 2.567 152 L HA 0.419 4.759 4.340 0.001 0.000 0.238 152 L C 0.754 177.621 176.870 -0.004 0.000 1.168 152 L CA -0.532 54.307 54.840 -0.002 0.000 0.817 152 L CB 0.745 42.804 42.059 -0.000 0.000 1.409 152 L HN 0.754 nan 8.230 nan 0.000 0.502 153 S N -1.890 113.808 115.700 -0.003 0.000 2.794 153 S HA 0.924 5.394 4.470 0.001 0.000 0.299 153 S C -0.190 174.408 174.600 -0.003 0.000 1.179 153 S CA -0.225 57.972 58.200 -0.005 0.000 0.838 153 S CB 1.384 64.582 63.200 -0.004 0.000 1.206 153 S HN 1.398 nan 8.310 nan 0.000 0.523 154 G N 0.570 109.367 108.800 -0.004 0.000 2.568 154 G HA2 -0.006 3.954 3.960 0.001 0.000 0.222 154 G HA3 -0.006 3.954 3.960 0.001 0.000 0.222 154 G C -0.328 174.571 174.900 -0.002 0.000 1.321 154 G CA -0.264 44.835 45.100 -0.002 0.000 0.893 154 G HN 1.393 nan 8.290 nan 0.000 0.569 155 S N -0.203 115.498 115.700 0.001 0.000 2.499 155 S HA 0.637 5.108 4.470 0.001 0.000 0.279 155 S C 0.453 175.057 174.600 0.006 0.000 1.219 155 S CA 0.149 58.351 58.200 0.004 0.000 1.062 155 S CB 1.115 64.318 63.200 0.005 0.000 0.978 155 S HN 1.866 nan 8.310 nan 0.000 0.489 156 V N 1.639 121.558 119.914 0.009 0.000 2.864 156 V HA 0.969 5.089 4.120 0.001 0.000 0.314 156 V C -0.236 175.869 176.094 0.019 0.000 1.073 156 V CA -0.773 61.534 62.300 0.012 0.000 0.956 156 V CB 1.718 33.547 31.823 0.011 0.000 1.023 156 V HN 0.827 nan 8.190 nan 0.000 0.435 157 T N 0.813 115.378 114.554 0.019 0.000 2.824 157 T HA 0.648 4.998 4.350 0.001 0.000 0.282 157 T C -0.147 174.569 174.700 0.027 0.000 0.993 157 T CA -0.383 61.730 62.100 0.022 0.000 0.967 157 T CB 1.206 70.083 68.868 0.015 0.000 0.960 157 T HN 1.836 nan 8.240 nan 0.000 0.441 158 V N 2.075 122.010 119.914 0.035 0.000 2.832 158 V HA 0.256 4.377 4.120 0.001 0.000 0.299 158 V C 2.019 178.132 176.094 0.031 0.000 1.201 158 V CA 0.606 62.931 62.300 0.042 0.000 1.325 158 V CB -1.350 30.497 31.823 0.041 0.000 0.871 158 V HN 1.772 nan 8.190 nan 0.000 0.509 159 G N 2.055 110.877 108.800 0.036 0.000 2.219 159 G HA2 -0.329 3.631 3.960 0.001 0.000 0.271 159 G HA3 -0.329 3.631 3.960 0.001 0.000 0.271 159 G C 0.581 175.494 174.900 0.021 0.000 0.991 159 G CA 1.169 46.286 45.100 0.029 0.000 0.685 159 G HN 0.912 nan 8.290 nan 0.000 0.531 160 E N -1.169 119.042 120.200 0.020 0.000 2.538 160 E HA 0.126 4.476 4.350 0.001 0.000 0.188 160 E C 0.778 177.387 176.600 0.014 0.000 1.014 160 E CA 0.449 56.858 56.400 0.015 0.000 1.140 160 E CB 0.360 30.067 29.700 0.012 0.000 1.262 160 E HN 0.331 nan 8.360 nan 0.000 0.488 161 T N 4.883 119.445 114.554 0.014 0.000 2.867 161 T HA 0.097 4.447 4.350 0.001 0.000 0.297 161 T C -2.481 172.226 174.700 0.012 0.000 0.989 161 T CA -1.007 61.100 62.100 0.012 0.000 1.159 161 T CB 0.629 69.504 68.868 0.011 0.000 0.928 161 T HN 0.030 nan 8.240 nan 0.000 0.538 162 P HA 0.158 nan 4.420 nan 0.000 0.276 162 P C 0.836 178.140 177.300 0.006 0.000 1.230 162 P CA -0.412 62.693 63.100 0.009 0.000 0.776 162 P CB 0.878 32.583 31.700 0.008 0.000 0.888 163 V N 1.213 121.130 119.914 0.004 0.000 3.379 163 V HA 0.377 4.498 4.120 0.001 0.000 0.249 163 V C 0.845 176.938 176.094 -0.002 0.000 1.184 163 V CA 0.553 62.852 62.300 -0.001 0.000 1.106 163 V CB -0.464 31.355 31.823 -0.007 0.000 0.826 163 V HN 0.290 nan 8.190 nan 0.000 0.465 164 I N -0.285 120.285 120.570 0.000 0.000 2.913 164 I HA 0.594 4.764 4.170 0.001 0.000 0.302 164 I C -0.682 175.438 176.117 0.004 0.000 1.246 164 I CA -0.726 60.575 61.300 0.001 0.000 1.010 164 I CB 2.913 40.913 38.000 -0.000 0.000 1.259 164 I HN -0.043 nan 8.210 nan 0.000 0.434 165 R N 4.720 125.223 120.500 0.005 0.000 2.575 165 R HA 0.710 5.051 4.340 0.001 0.000 0.293 165 R C -1.250 175.054 176.300 0.006 0.000 0.983 165 R CA -0.647 55.457 56.100 0.006 0.000 0.887 165 R CB 2.352 32.656 30.300 0.005 0.000 1.184 165 R HN 0.579 nan 8.270 nan 0.000 0.445 166 I N -0.803 119.772 120.570 0.008 0.000 2.646 166 I HA 0.599 4.769 4.170 0.001 0.000 0.299 166 I C -1.232 174.889 176.117 0.007 0.000 1.036 166 I CA -0.999 60.306 61.300 0.008 0.000 1.074 166 I CB 2.319 40.325 38.000 0.009 0.000 1.258 166 I HN 0.429 nan 8.210 nan 0.000 0.430 167 K N 4.937 125.341 120.400 0.007 0.000 2.339 167 K HA 0.425 4.745 4.320 0.001 0.000 0.264 167 K C -0.611 175.993 176.600 0.006 0.000 0.986 167 K CA -0.611 55.680 56.287 0.006 0.000 0.866 167 K CB 1.172 33.675 32.500 0.005 0.000 1.103 167 K HN 0.543 nan 8.250 nan 0.000 0.441 168 K N 0.000 120.404 120.400 0.007 0.000 2.780 168 K HA 0.000 4.320 4.320 0.001 0.000 0.191 168 K CA 0.000 56.291 56.287 0.007 0.000 0.838 168 K CB 0.000 32.505 32.500 0.008 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543