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 1nxj_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISFRPTADL VDDIGPDVRS CDLQFRQFGG RSQFAGPIST VRCFQDNALL DATA SEQUENCE KSVLSQPSAG GVLVIDGAGS LHTALVGDVI AELARSTGWT GLIVHGAVRD DATA SEQUENCE AAALRGIDIG IKALGTNPRK STKTGAGERD VEITLGGVTF VPGDIAYSDD DATA SEQUENCE DGIIVV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 19.000 19.000 0.001 0.000 0.831 3 I N 1.892 122.466 120.570 0.007 0.000 2.342 3 I HA 0.377 4.547 4.170 0.001 0.000 0.291 3 I C 0.887 177.046 176.117 0.070 0.000 1.010 3 I CA 0.094 61.408 61.300 0.022 0.000 1.308 3 I CB 1.209 39.181 38.000 -0.048 0.000 1.400 3 I HN 0.625 nan 8.210 nan 0.000 0.488 4 S N 6.965 122.732 115.700 0.112 0.000 2.475 4 S HA 0.333 4.803 4.470 0.001 0.000 0.281 4 S C -0.302 174.443 174.600 0.242 0.000 1.198 4 S CA -0.544 57.748 58.200 0.152 0.000 1.063 4 S CB 0.190 63.456 63.200 0.110 0.000 0.972 4 S HN 0.315 nan 8.310 nan 0.000 0.486 5 F N 5.796 125.834 119.950 0.146 0.000 2.595 5 F HA 0.388 4.916 4.527 0.001 0.000 0.359 5 F C 0.541 176.451 175.800 0.184 0.000 1.147 5 F CA 0.442 58.569 58.000 0.212 0.000 1.341 5 F CB 0.465 39.546 39.000 0.135 0.000 1.104 5 F HN 0.582 nan 8.300 nan 0.000 0.603 6 R N 4.734 124.528 120.500 -1.177 0.000 2.626 6 R HA 0.320 4.660 4.340 0.001 0.000 0.274 6 R C -2.777 172.700 176.300 -1.371 0.000 1.031 6 R CA -2.023 53.489 56.100 -0.980 0.000 0.898 6 R CB 1.900 31.864 30.300 -0.559 0.000 1.222 6 R HN 0.369 nan 8.270 nan 0.000 0.455 7 P HA -0.064 nan 4.420 nan 0.000 0.266 7 P C 0.873 178.012 177.300 -0.268 0.000 1.195 7 P CA 0.273 63.202 63.100 -0.284 0.000 0.768 7 P CB 0.703 32.369 31.700 -0.057 0.000 0.838 8 T N 0.405 114.888 114.554 -0.119 0.000 2.803 8 T HA -0.225 4.125 4.350 0.001 0.000 0.269 8 T C 1.710 176.346 174.700 -0.106 0.000 1.052 8 T CA 1.313 63.346 62.100 -0.111 0.000 1.136 8 T CB -0.931 67.929 68.868 -0.013 0.000 0.864 8 T HN 0.325 nan 8.240 nan 0.000 0.467 9 A N 2.239 125.018 122.820 -0.069 0.000 1.933 9 A HA -0.102 4.218 4.320 0.001 0.000 0.218 9 A C 2.214 179.747 177.584 -0.086 0.000 1.175 9 A CA 1.662 53.664 52.037 -0.058 0.000 0.628 9 A CB -0.675 18.307 19.000 -0.030 0.000 0.814 9 A HN 0.505 nan 8.150 nan 0.000 0.444 10 D N 0.034 120.364 120.400 -0.117 0.000 2.144 10 D HA -0.075 4.565 4.640 0.001 0.000 0.200 10 D C 1.961 178.163 176.300 -0.164 0.000 0.978 10 D CA 0.878 54.800 54.000 -0.130 0.000 0.833 10 D CB -0.309 40.403 40.800 -0.146 0.000 0.961 10 D HN 0.444 nan 8.370 nan 0.000 0.470 11 L N 0.477 121.563 121.223 -0.228 0.000 2.046 11 L HA -0.147 4.194 4.340 0.001 0.000 0.208 11 L C 2.594 179.365 176.870 -0.166 0.000 1.077 11 L CA 0.599 55.283 54.840 -0.260 0.000 0.747 11 L CB -0.330 41.498 42.059 -0.385 0.000 0.896 11 L HN -0.078 nan 8.230 nan 0.000 0.432 12 V N -0.110 119.728 119.914 -0.128 0.000 2.287 12 V HA -0.315 3.806 4.120 0.001 0.000 0.248 12 V C 2.114 178.164 176.094 -0.074 0.000 1.053 12 V CA 1.992 64.241 62.300 -0.086 0.000 1.027 12 V CB -0.522 31.264 31.823 -0.062 0.000 0.646 12 V HN 0.457 nan 8.190 nan 0.000 0.447 13 D N -0.084 120.271 120.400 -0.074 0.000 2.149 13 D HA -0.162 4.478 4.640 0.001 0.000 0.198 13 D C 1.887 178.149 176.300 -0.064 0.000 0.990 13 D CA 1.432 55.395 54.000 -0.061 0.000 0.839 13 D CB -0.322 40.443 40.800 -0.058 0.000 0.948 13 D HN 0.441 nan 8.370 nan 0.000 0.460 14 D N -0.080 120.270 120.400 -0.082 0.000 2.123 14 D HA -0.015 4.626 4.640 0.001 0.000 0.200 14 D C 2.283 178.542 176.300 -0.069 0.000 0.976 14 D CA 0.412 54.365 54.000 -0.079 0.000 0.831 14 D CB -0.128 40.610 40.800 -0.103 0.000 0.974 14 D HN 0.268 nan 8.370 nan 0.000 0.469 15 I N -0.074 120.451 120.570 -0.076 0.000 2.406 15 I HA 0.098 4.269 4.170 0.001 0.000 0.249 15 I C 1.454 177.543 176.117 -0.047 0.000 1.122 15 I CA 0.669 61.931 61.300 -0.062 0.000 1.431 15 I CB -0.295 37.663 38.000 -0.071 0.000 1.087 15 I HN 0.089 nan 8.210 nan 0.000 0.424 16 G N 0.628 109.401 108.800 -0.046 0.000 2.610 16 G HA2 -0.160 3.800 3.960 0.001 0.000 0.304 16 G HA3 -0.160 3.800 3.960 0.001 0.000 0.304 16 G C -2.205 172.676 174.900 -0.032 0.000 1.309 16 G CA -0.435 44.644 45.100 -0.035 0.000 0.906 16 G HN -0.021 nan 8.290 nan 0.000 0.521 17 P HA 0.031 nan 4.420 nan 0.000 0.218 17 P C 0.858 178.145 177.300 -0.022 0.000 1.146 17 P CA 1.699 64.786 63.100 -0.021 0.000 0.813 17 P CB 0.050 31.739 31.700 -0.017 0.000 0.778 18 D N -1.060 119.326 120.400 -0.024 0.000 2.325 18 D HA 0.035 4.675 4.640 0.001 0.000 0.225 18 D C 0.410 176.692 176.300 -0.030 0.000 1.096 18 D CA -0.055 53.931 54.000 -0.024 0.000 0.844 18 D CB -0.009 40.778 40.800 -0.022 0.000 0.925 18 D HN 0.038 nan 8.370 nan 0.000 0.513 19 V N 1.331 121.224 119.914 -0.034 0.000 2.788 19 V HA -0.078 4.042 4.120 0.001 0.000 0.307 19 V C 0.475 176.543 176.094 -0.042 0.000 1.069 19 V CA 0.055 62.330 62.300 -0.042 0.000 1.173 19 V CB 0.439 32.233 31.823 -0.047 0.000 0.925 19 V HN 0.030 nan 8.190 nan 0.000 0.492 20 R N 4.705 125.173 120.500 -0.053 0.000 2.593 20 R HA 0.280 4.620 4.340 0.001 0.000 0.282 20 R C -0.235 176.026 176.300 -0.066 0.000 1.300 20 R CA 0.074 56.132 56.100 -0.070 0.000 1.221 20 R CB 0.685 30.923 30.300 -0.102 0.000 1.157 20 R HN 0.706 nan 8.270 nan 0.000 0.555 21 S N 2.096 117.774 115.700 -0.037 0.000 2.449 21 S HA 0.139 4.610 4.470 0.001 0.000 0.310 21 S C -0.121 174.493 174.600 0.023 0.000 1.096 21 S CA -0.705 57.492 58.200 -0.005 0.000 1.095 21 S CB 0.895 64.095 63.200 0.001 0.000 1.007 21 S HN 0.683 nan 8.310 nan 0.000 0.474 22 C N 4.866 124.210 119.300 0.073 0.000 2.627 22 C HA 0.320 4.781 4.460 0.001 0.000 0.404 22 C C 1.151 176.222 174.990 0.135 0.000 1.340 22 C CA -0.286 58.819 59.018 0.146 0.000 1.758 22 C CB -1.050 26.881 27.740 0.318 0.000 2.501 22 C HN 0.943 nan 8.230 nan 0.000 0.588 23 D N 2.901 123.358 120.400 0.096 0.000 2.347 23 D HA 0.050 4.690 4.640 0.001 0.000 0.213 23 D C 0.477 176.808 176.300 0.052 0.000 0.985 23 D CA 0.357 54.396 54.000 0.064 0.000 0.879 23 D CB -0.105 40.718 40.800 0.037 0.000 0.919 23 D HN 0.497 nan 8.370 nan 0.000 0.526 24 L N 2.248 123.506 121.223 0.058 0.000 2.462 24 L HA 0.030 4.370 4.340 0.001 0.000 0.272 24 L C 0.011 176.827 176.870 -0.091 0.000 1.166 24 L CA 0.093 54.891 54.840 -0.070 0.000 0.880 24 L CB 0.467 42.423 42.059 -0.171 0.000 1.142 24 L HN -0.137 nan 8.230 nan 0.000 0.473 25 Q N 5.686 125.405 119.800 -0.134 0.000 2.323 25 Q HA 0.257 4.597 4.340 0.001 0.000 0.257 25 Q C -0.928 174.987 176.000 -0.142 0.000 1.022 25 Q CA 0.257 56.027 55.803 -0.056 0.000 0.919 25 Q CB 0.550 29.272 28.738 -0.027 0.000 1.220 25 Q HN 0.452 nan 8.270 nan 0.000 0.427 26 F N 0.876 120.869 119.950 0.073 0.000 2.483 26 F HA 0.467 4.994 4.527 0.001 0.000 0.329 26 F C 0.965 176.790 175.800 0.041 0.000 1.064 26 F CA -0.815 57.238 58.000 0.088 0.000 0.986 26 F CB 1.370 40.438 39.000 0.113 0.000 1.218 26 F HN 0.194 nan 8.300 nan 0.000 0.484 27 R N 0.943 121.597 120.500 0.257 0.000 2.540 27 R HA 0.353 4.693 4.340 0.001 0.000 0.287 27 R C -0.783 175.450 176.300 -0.111 0.000 0.980 27 R CA -0.979 55.101 56.100 -0.034 0.000 0.966 27 R CB 1.225 31.398 30.300 -0.211 0.000 1.106 27 R HN 0.522 nan 8.270 nan 0.000 0.480 28 Q N 1.796 121.443 119.800 -0.255 0.000 2.243 28 Q HA 0.211 4.551 4.340 0.001 0.000 0.252 28 Q C -0.285 175.471 176.000 -0.407 0.000 0.909 28 Q CA 0.123 55.831 55.803 -0.158 0.000 0.922 28 Q CB 1.301 29.998 28.738 -0.068 0.000 1.215 28 Q HN 0.613 nan 8.270 nan 0.000 0.427 29 F N -0.757 119.225 119.950 0.053 0.000 2.856 29 F HA 0.226 4.753 4.527 0.001 0.000 0.338 29 F C 1.239 177.048 175.800 0.014 0.000 1.005 29 F CA -0.181 57.836 58.000 0.029 0.000 1.155 29 F CB 0.651 39.663 39.000 0.020 0.000 1.010 29 F HN 0.593 nan 8.300 nan 0.000 0.587 30 G N -0.381 108.529 108.800 0.183 0.000 2.580 30 G HA2 0.385 4.345 3.960 0.001 0.000 0.278 30 G HA3 0.385 4.345 3.960 0.001 0.000 0.278 30 G C 1.180 176.117 174.900 0.062 0.000 1.212 30 G CA 0.000 45.160 45.100 0.100 0.000 0.939 30 G HN 0.239 nan 8.290 nan 0.000 0.513 31 G N -1.115 107.707 108.800 0.038 0.000 2.534 31 G HA2 0.011 3.972 3.960 0.001 0.000 0.217 31 G HA3 0.011 3.972 3.960 0.001 0.000 0.217 31 G C 0.879 175.790 174.900 0.019 0.000 1.128 31 G CA 0.046 45.160 45.100 0.024 0.000 0.784 31 G HN 0.451 nan 8.290 nan 0.000 0.542 32 R N 0.127 120.646 120.500 0.030 0.000 2.437 32 R HA 0.320 4.660 4.340 0.001 0.000 0.310 32 R C 0.823 177.158 176.300 0.058 0.000 0.955 32 R CA 0.124 56.242 56.100 0.028 0.000 0.851 32 R CB 1.710 32.032 30.300 0.037 0.000 1.161 32 R HN 0.192 nan 8.270 nan 0.000 0.446 33 S N 1.859 117.558 115.700 -0.001 0.000 2.528 33 S HA 0.011 4.481 4.470 0.001 0.000 0.219 33 S C 0.365 174.917 174.600 -0.081 0.000 0.985 33 S CA 0.035 58.229 58.200 -0.009 0.000 0.914 33 S CB 0.322 63.503 63.200 -0.032 0.000 0.776 33 S HN 0.583 nan 8.310 nan 0.000 0.526 34 Q N 0.407 120.090 119.800 -0.195 0.000 2.356 34 Q HA 0.707 5.047 4.340 0.001 0.000 0.270 34 Q C -1.355 174.448 176.000 -0.328 0.000 1.058 34 Q CA -0.969 54.498 55.803 -0.559 0.000 0.802 34 Q CB 2.285 30.248 28.738 -1.293 0.000 1.303 34 Q HN 0.529 nan 8.270 nan 0.000 0.444 35 F N -0.874 118.930 119.950 -0.244 0.000 2.719 35 F HA 0.910 5.438 4.527 0.000 0.000 0.309 35 F C -1.973 173.951 175.800 0.206 0.000 1.138 35 F CA -1.121 56.868 58.000 -0.017 0.000 0.943 35 F CB 0.939 39.929 39.000 -0.016 0.000 1.304 35 F HN 0.593 nan 8.300 nan 0.000 0.445 36 A N 1.020 124.084 122.820 0.407 0.000 2.566 36 A HA 0.964 5.284 4.320 0.001 0.000 0.297 36 A C -0.656 176.948 177.584 0.033 0.000 1.059 36 A CA -0.195 51.894 52.037 0.087 0.000 0.691 36 A CB 1.282 20.201 19.000 -0.135 0.000 1.282 36 A HN 2.456 nan 8.150 nan 0.000 0.401 37 G N 0.762 109.520 108.800 -0.070 0.000 2.338 37 G HA2 0.644 4.604 3.960 0.001 0.000 0.295 37 G HA3 0.644 4.604 3.960 0.001 0.000 0.295 37 G C -3.541 171.340 174.900 -0.032 0.000 1.461 37 G CA -0.551 44.522 45.100 -0.045 0.000 0.817 37 G HN 0.638 nan 8.290 nan 0.000 0.556 38 P HA 0.300 nan 4.420 nan 0.000 0.268 38 P C -0.079 177.256 177.300 0.058 0.000 1.204 38 P CA 0.068 63.165 63.100 -0.005 0.000 0.768 38 P CB 1.073 32.749 31.700 -0.039 0.000 0.842 39 I N 2.037 122.669 120.570 0.103 0.000 2.474 39 I HA 0.134 4.304 4.170 0.001 0.000 0.287 39 I C 0.953 177.172 176.117 0.170 0.000 1.048 39 I CA 0.447 61.848 61.300 0.168 0.000 1.383 39 I CB 0.567 38.690 38.000 0.205 0.000 1.412 39 I HN 0.308 nan 8.210 nan 0.000 0.531 40 S N 2.855 118.690 115.700 0.224 0.000 2.568 40 S HA 0.736 5.207 4.470 0.001 0.000 0.293 40 S C -0.400 174.288 174.600 0.146 0.000 1.089 40 S CA -0.685 57.647 58.200 0.220 0.000 0.945 40 S CB 2.209 65.647 63.200 0.396 0.000 1.077 40 S HN 0.756 nan 8.310 nan 0.000 0.485 41 T N -1.394 113.221 114.554 0.102 0.000 2.903 41 T HA 0.841 5.191 4.350 0.001 0.000 0.299 41 T C -1.314 173.404 174.700 0.030 0.000 1.093 41 T CA -0.698 61.436 62.100 0.057 0.000 1.002 41 T CB 1.347 70.263 68.868 0.080 0.000 1.127 41 T HN 0.380 nan 8.240 nan 0.000 0.488 42 V N 1.327 121.246 119.914 0.007 0.000 2.817 42 V HA 0.635 4.755 4.120 0.001 0.000 0.303 42 V C -0.576 175.529 176.094 0.018 0.000 1.151 42 V CA -0.942 61.359 62.300 0.002 0.000 0.929 42 V CB 2.149 33.951 31.823 -0.035 0.000 1.030 42 V HN 1.084 nan 8.190 nan 0.000 0.427 43 R N 3.741 124.263 120.500 0.037 0.000 2.445 43 R HA 0.869 5.210 4.340 0.001 0.000 0.308 43 R C -0.591 175.746 176.300 0.061 0.000 0.961 43 R CA -0.070 56.066 56.100 0.060 0.000 0.862 43 R CB 1.481 31.822 30.300 0.069 0.000 1.144 43 R HN 1.019 nan 8.270 nan 0.000 0.447 44 C N 1.163 120.513 119.300 0.084 0.000 3.293 44 C HA 0.717 5.177 4.460 0.001 0.000 0.362 44 C C -1.569 173.531 174.990 0.184 0.000 1.539 44 C CA -1.245 57.832 59.018 0.098 0.000 1.201 44 C CB 1.254 29.018 27.740 0.039 0.000 1.770 44 C HN 0.828 nan 8.230 nan 0.000 0.440 45 F N 1.923 121.869 119.950 -0.007 0.000 2.831 45 F HA 0.491 5.018 4.527 0.001 0.000 0.346 45 F C 0.597 176.393 175.800 -0.007 0.000 1.224 45 F CA -0.042 57.953 58.000 -0.008 0.000 1.048 45 F CB 1.058 40.054 39.000 -0.006 0.000 1.339 45 F HN 0.952 nan 8.300 nan 0.000 0.514 46 Q N 2.512 121.982 119.800 -0.548 0.000 2.461 46 Q HA -0.268 4.072 4.340 0.001 0.000 0.273 46 Q C -0.959 174.937 176.000 -0.173 0.000 1.163 46 Q CA 1.598 57.154 55.803 -0.412 0.000 0.929 46 Q CB -0.967 27.432 28.738 -0.566 0.000 1.334 46 Q HN 0.691 nan 8.270 nan 0.000 0.499 47 D N -0.262 120.074 120.400 -0.107 0.000 2.964 47 D HA 0.203 4.844 4.640 0.001 0.000 0.234 47 D C -0.387 175.878 176.300 -0.057 0.000 1.223 47 D CA -0.454 53.514 54.000 -0.054 0.000 0.889 47 D CB 0.888 41.685 40.800 -0.005 0.000 1.609 47 D HN 0.188 nan 8.370 nan 0.000 0.523 48 N N 2.076 120.739 118.700 -0.062 0.000 2.241 48 N HA 0.162 4.902 4.740 0.001 0.000 0.238 48 N C 0.722 176.193 175.510 -0.065 0.000 1.244 48 N CA -0.198 52.809 53.050 -0.072 0.000 0.880 48 N CB 0.618 39.050 38.487 -0.091 0.000 1.179 48 N HN 0.240 nan 8.380 nan 0.000 0.513 49 A N 0.542 123.334 122.820 -0.047 0.000 1.930 49 A HA 0.018 4.338 4.320 0.001 0.000 0.217 49 A C 1.952 179.511 177.584 -0.041 0.000 1.175 49 A CA 0.941 52.953 52.037 -0.041 0.000 0.627 49 A CB -0.477 18.507 19.000 -0.027 0.000 0.815 49 A HN 0.256 nan 8.150 nan 0.000 0.443 50 L N 0.213 121.414 121.223 -0.036 0.000 2.027 50 L HA -0.113 4.227 4.340 0.001 0.000 0.206 50 L C 2.321 179.156 176.870 -0.058 0.000 1.074 50 L CA 2.294 57.114 54.840 -0.033 0.000 0.745 50 L CB -0.771 41.278 42.059 -0.018 0.000 0.898 50 L HN 0.493 nan 8.230 nan 0.000 0.433 51 L N -1.518 119.657 121.223 -0.081 0.000 2.191 51 L HA -0.114 4.227 4.340 0.001 0.000 0.212 51 L C 2.361 179.132 176.870 -0.166 0.000 1.103 51 L CA 2.043 56.804 54.840 -0.132 0.000 0.769 51 L CB -1.338 40.636 42.059 -0.142 0.000 0.908 51 L HN 0.257 nan 8.230 nan 0.000 0.438 52 K N 0.681 121.006 120.400 -0.125 0.000 2.103 52 K HA -0.137 4.184 4.320 0.001 0.000 0.204 52 K C 2.279 178.822 176.600 -0.095 0.000 1.052 52 K CA 1.352 57.567 56.287 -0.121 0.000 0.945 52 K CB -0.145 32.301 32.500 -0.088 0.000 0.722 52 K HN 0.653 nan 8.250 nan 0.000 0.443 53 S N -0.109 115.552 115.700 -0.065 0.000 2.383 53 S HA -0.098 4.372 4.470 0.001 0.000 0.227 53 S C 2.008 176.594 174.600 -0.023 0.000 1.026 53 S CA 1.195 59.375 58.200 -0.033 0.000 0.981 53 S CB -0.485 62.705 63.200 -0.018 0.000 0.818 53 S HN 0.107 nan 8.310 nan 0.000 0.472 54 V N 2.157 122.038 119.914 -0.055 0.000 2.343 54 V HA -0.048 4.073 4.120 0.001 0.000 0.247 54 V C 2.420 178.479 176.094 -0.059 0.000 1.051 54 V CA 1.656 63.935 62.300 -0.035 0.000 1.036 54 V CB -0.785 30.978 31.823 -0.099 0.000 0.654 54 V HN 0.494 nan 8.190 nan 0.000 0.451 55 L N -0.315 120.748 121.223 -0.267 0.000 2.552 55 L HA -0.021 4.320 4.340 0.001 0.000 0.227 55 L C 2.251 179.102 176.870 -0.031 0.000 1.146 55 L CA 0.563 55.151 54.840 -0.420 0.000 0.858 55 L CB -0.361 41.362 42.059 -0.559 0.000 0.969 55 L HN 0.259 nan 8.230 nan 0.000 0.451 56 S N -1.102 114.608 115.700 0.018 0.000 2.496 56 S HA -0.001 4.470 4.470 0.001 0.000 0.224 56 S C 0.793 175.465 174.600 0.121 0.000 0.996 56 S CA 0.387 58.620 58.200 0.056 0.000 0.927 56 S CB -0.023 63.189 63.200 0.021 0.000 0.774 56 S HN 0.451 nan 8.310 nan 0.000 0.524 57 Q N 1.500 121.413 119.800 0.188 0.000 2.299 57 Q HA 0.281 4.622 4.340 0.001 0.000 0.246 57 Q C -2.645 173.480 176.000 0.209 0.000 0.935 57 Q CA -2.157 53.753 55.803 0.179 0.000 0.887 57 Q CB 0.196 29.038 28.738 0.174 0.000 1.223 57 Q HN 0.073 nan 8.270 nan 0.000 0.439 58 P HA -0.043 nan 4.420 nan 0.000 0.266 58 P C -0.958 176.252 177.300 -0.150 0.000 1.195 58 P CA 0.242 63.337 63.100 -0.010 0.000 0.768 58 P CB 0.757 32.442 31.700 -0.024 0.000 0.838 59 S N 1.755 117.248 115.700 -0.345 0.000 2.547 59 S HA 0.641 5.111 4.470 0.001 0.000 0.281 59 S C -0.584 173.740 174.600 -0.461 0.000 1.118 59 S CA -0.702 57.096 58.200 -0.670 0.000 0.947 59 S CB 0.843 62.974 63.200 -1.781 0.000 1.053 59 S HN 0.348 nan 8.310 nan 0.000 0.482 60 A N 2.854 125.453 122.820 -0.370 0.000 3.118 60 A HA 0.559 4.880 4.320 0.001 0.000 0.256 60 A C 1.292 178.741 177.584 -0.225 0.000 1.667 60 A CA 0.041 51.940 52.037 -0.231 0.000 1.338 60 A CB -1.635 17.269 19.000 -0.160 0.000 1.127 60 A HN 2.137 nan 8.150 nan 0.000 0.634 61 G N 0.287 108.937 108.800 -0.250 0.000 2.246 61 G HA2 -0.033 3.928 3.960 0.001 0.000 0.273 61 G HA3 -0.033 3.928 3.960 0.001 0.000 0.273 61 G C 0.663 175.456 174.900 -0.178 0.000 1.055 61 G CA 0.309 45.309 45.100 -0.165 0.000 0.851 61 G HN 1.480 nan 8.290 nan 0.000 0.500 62 G N -1.723 106.849 108.800 -0.379 0.000 2.599 62 G HA2 0.609 4.569 3.960 0.001 0.000 0.264 62 G HA3 0.609 4.569 3.960 0.001 0.000 0.264 62 G C -0.158 174.819 174.900 0.129 0.000 1.200 62 G CA 0.052 44.983 45.100 -0.281 0.000 0.896 62 G HN 1.010 nan 8.290 nan 0.000 0.536 63 V N 0.917 120.987 119.914 0.260 0.000 2.487 63 V HA 0.352 4.473 4.120 0.001 0.000 0.298 63 V C -0.552 175.743 176.094 0.334 0.000 1.028 63 V CA -0.681 61.784 62.300 0.276 0.000 0.860 63 V CB 1.446 33.418 31.823 0.248 0.000 0.991 63 V HN 0.627 nan 8.190 nan 0.000 0.427 64 L N 6.909 128.227 121.223 0.159 0.000 2.272 64 L HA 0.638 4.979 4.340 0.001 0.000 0.289 64 L C -0.409 176.408 176.870 -0.087 0.000 1.032 64 L CA 0.117 54.939 54.840 -0.031 0.000 0.810 64 L CB 1.601 43.410 42.059 -0.416 0.000 1.205 64 L HN 0.442 nan 8.230 nan 0.000 0.422 65 V N 7.139 127.011 119.914 -0.069 0.000 2.370 65 V HA 0.410 4.530 4.120 0.001 0.000 0.279 65 V C 0.184 176.211 176.094 -0.112 0.000 1.029 65 V CA -0.306 61.894 62.300 -0.166 0.000 0.870 65 V CB 1.142 32.798 31.823 -0.278 0.000 0.984 65 V HN 0.589 nan 8.190 nan 0.000 0.451 66 I N 4.065 124.575 120.570 -0.101 0.000 2.355 66 I HA 0.348 4.518 4.170 0.001 0.000 0.288 66 I C -0.426 175.714 176.117 0.038 0.000 0.999 66 I CA -0.315 60.959 61.300 -0.043 0.000 1.163 66 I CB 1.620 39.581 38.000 -0.065 0.000 1.316 66 I HN 0.502 nan 8.210 nan 0.000 0.454 67 D N 5.527 125.969 120.400 0.071 0.000 2.428 67 D HA 0.300 4.940 4.640 0.001 0.000 0.221 67 D C 0.719 177.110 176.300 0.152 0.000 1.123 67 D CA -0.316 53.789 54.000 0.174 0.000 0.869 67 D CB 1.371 42.271 40.800 0.166 0.000 1.032 67 D HN 0.674 nan 8.370 nan 0.000 0.506 68 G N 2.482 111.353 108.800 0.118 0.000 3.707 68 G HA2 0.420 4.380 3.960 0.001 0.000 0.286 68 G HA3 0.420 4.380 3.960 0.001 0.000 0.286 68 G C 0.917 175.857 174.900 0.067 0.000 1.112 68 G CA 0.040 45.173 45.100 0.055 0.000 0.861 68 G HN 0.892 nan 8.290 nan 0.000 0.534 69 A N -0.945 121.946 122.820 0.119 0.000 2.861 69 A HA 0.113 4.434 4.320 0.001 0.000 0.261 69 A C 2.112 179.547 177.584 -0.249 0.000 1.351 69 A CA 1.739 53.830 52.037 0.090 0.000 0.904 69 A CB -1.538 17.625 19.000 0.273 0.000 1.076 69 A HN 2.349 nan 8.150 nan 0.000 0.729 70 G N -1.789 106.558 108.800 -0.756 0.000 2.153 70 G HA2 -0.023 3.938 3.960 0.001 0.000 0.252 70 G HA3 -0.023 3.938 3.960 0.001 0.000 0.252 70 G C 0.539 175.293 174.900 -0.244 0.000 0.994 70 G CA 1.380 46.035 45.100 -0.742 0.000 0.698 70 G HN 2.367 nan 8.290 nan 0.000 0.521 71 S N -0.738 114.873 115.700 -0.147 0.000 2.549 71 S HA 0.420 4.890 4.470 0.001 0.000 0.286 71 S C 1.372 175.923 174.600 -0.082 0.000 1.314 71 S CA 0.007 58.155 58.200 -0.086 0.000 1.062 71 S CB 0.354 63.438 63.200 -0.193 0.000 0.865 71 S HN 0.518 nan 8.310 nan 0.000 0.498 72 L N 4.171 125.379 121.223 -0.025 0.000 2.910 72 L HA 0.247 4.587 4.340 0.001 0.000 0.252 72 L C 1.349 178.223 176.870 0.006 0.000 1.195 72 L CA -0.106 54.723 54.840 -0.018 0.000 1.003 72 L CB -0.257 41.803 42.059 0.002 0.000 1.328 72 L HN 0.794 nan 8.230 nan 0.000 0.540 73 H N 0.478 119.484 119.070 -0.107 0.000 2.448 73 H HA 0.049 4.606 4.556 0.001 0.000 0.292 73 H C 0.913 176.169 175.328 -0.119 0.000 1.035 73 H CA 1.242 57.229 56.048 -0.102 0.000 1.349 73 H CB 0.540 30.239 29.762 -0.106 0.000 1.425 73 H HN 0.295 nan 8.280 nan 0.000 0.539 74 T N -2.303 112.163 114.554 -0.146 0.000 2.896 74 T HA 0.720 5.070 4.350 0.001 0.000 0.297 74 T C -0.658 173.944 174.700 -0.163 0.000 1.108 74 T CA -0.617 61.370 62.100 -0.189 0.000 1.004 74 T CB 1.838 70.605 68.868 -0.169 0.000 1.159 74 T HN 0.292 nan 8.240 nan 0.000 0.499 75 A N 2.155 124.882 122.820 -0.156 0.000 2.302 75 A HA 0.616 4.936 4.320 0.001 0.000 0.295 75 A C 1.142 178.639 177.584 -0.144 0.000 1.235 75 A CA -0.839 51.106 52.037 -0.153 0.000 0.876 75 A CB -0.338 18.572 19.000 -0.150 0.000 1.133 75 A HN 0.920 nan 8.150 nan 0.000 0.533 76 L N 2.679 123.816 121.223 -0.144 0.000 2.179 76 L HA 0.049 4.389 4.340 0.001 0.000 0.208 76 L C -0.058 176.732 176.870 -0.133 0.000 1.096 76 L CA 0.769 55.530 54.840 -0.131 0.000 0.779 76 L CB -0.073 41.915 42.059 -0.119 0.000 0.922 76 L HN 0.477 nan 8.230 nan 0.000 0.443 77 V N -0.736 119.089 119.914 -0.148 0.000 2.709 77 V HA 0.720 4.841 4.120 0.001 0.000 0.308 77 V C 0.183 176.184 176.094 -0.156 0.000 1.062 77 V CA -0.562 61.648 62.300 -0.150 0.000 0.901 77 V CB 1.584 33.312 31.823 -0.158 0.000 1.003 77 V HN 0.162 nan 8.190 nan 0.000 0.425 78 G N 1.800 110.521 108.800 -0.130 0.000 3.211 78 G HA2 0.500 4.460 3.960 0.001 0.000 0.262 78 G HA3 0.500 4.460 3.960 0.001 0.000 0.262 78 G C 0.215 175.058 174.900 -0.096 0.000 1.352 78 G CA 0.225 45.254 45.100 -0.117 0.000 1.004 78 G HN 0.660 nan 8.290 nan 0.000 0.559 79 D N -0.995 119.360 120.400 -0.075 0.000 2.312 79 D HA -0.098 4.543 4.640 0.001 0.000 0.211 79 D C 2.144 178.411 176.300 -0.054 0.000 0.964 79 D CA 0.861 54.827 54.000 -0.057 0.000 0.877 79 D CB -0.190 40.585 40.800 -0.041 0.000 0.924 79 D HN 0.088 nan 8.370 nan 0.000 0.515 80 V N 0.848 120.727 119.914 -0.059 0.000 2.283 80 V HA -0.141 3.979 4.120 0.001 0.000 0.243 80 V C 2.679 178.734 176.094 -0.064 0.000 1.039 80 V CA 1.163 63.431 62.300 -0.054 0.000 1.016 80 V CB -0.368 31.423 31.823 -0.053 0.000 0.650 80 V HN 0.188 nan 8.190 nan 0.000 0.449 81 I N 0.389 120.910 120.570 -0.083 0.000 2.315 81 I HA -0.181 3.990 4.170 0.001 0.000 0.248 81 I C 2.648 178.698 176.117 -0.112 0.000 1.117 81 I CA 1.260 62.497 61.300 -0.104 0.000 1.404 81 I CB -0.554 37.370 38.000 -0.126 0.000 1.071 81 I HN 0.287 nan 8.210 nan 0.000 0.419 82 A N 0.726 123.486 122.820 -0.100 0.000 1.877 82 A HA -0.265 4.056 4.320 0.001 0.000 0.216 82 A C 2.227 179.774 177.584 -0.062 0.000 1.186 82 A CA 2.077 54.059 52.037 -0.092 0.000 0.620 82 A CB -0.528 18.426 19.000 -0.077 0.000 0.822 82 A HN 0.396 nan 8.150 nan 0.000 0.443 83 E N -0.129 120.043 120.200 -0.047 0.000 2.110 83 E HA -0.163 4.187 4.350 0.001 0.000 0.193 83 E C 1.771 178.360 176.600 -0.018 0.000 0.988 83 E CA 1.308 57.692 56.400 -0.027 0.000 0.804 83 E CB -0.478 29.208 29.700 -0.024 0.000 0.745 83 E HN 0.416 nan 8.360 nan 0.000 0.458 84 L N 0.419 121.623 121.223 -0.031 0.000 1.989 84 L HA -0.065 4.276 4.340 0.001 0.000 0.211 84 L C 2.264 179.138 176.870 0.006 0.000 1.071 84 L CA 2.478 57.306 54.840 -0.019 0.000 0.749 84 L CB -1.201 40.832 42.059 -0.044 0.000 0.890 84 L HN 0.170 nan 8.230 nan 0.000 0.431 85 A N -0.265 122.530 122.820 -0.042 0.000 1.883 85 A HA -0.289 4.031 4.320 0.001 0.000 0.217 85 A C 2.581 180.252 177.584 0.145 0.000 1.186 85 A CA 2.071 54.099 52.037 -0.015 0.000 0.624 85 A CB -0.793 18.105 19.000 -0.170 0.000 0.822 85 A HN 0.548 nan 8.150 nan 0.000 0.444 86 R N 0.205 120.739 120.500 0.057 0.000 2.081 86 R HA -0.149 4.192 4.340 0.001 0.000 0.235 86 R C 2.418 178.755 176.300 0.061 0.000 1.131 86 R CA 2.064 58.197 56.100 0.055 0.000 0.960 86 R CB -0.337 29.971 30.300 0.013 0.000 0.856 86 R HN 0.662 nan 8.270 nan 0.000 0.436 87 S N -0.743 114.988 115.700 0.052 0.000 2.447 87 S HA -0.088 4.382 4.470 0.001 0.000 0.233 87 S C 1.679 176.315 174.600 0.059 0.000 1.006 87 S CA 1.325 59.550 58.200 0.042 0.000 0.957 87 S CB -0.173 63.043 63.200 0.027 0.000 0.773 87 S HN 0.542 nan 8.310 nan 0.000 0.507 88 T N -3.595 111.029 114.554 0.117 0.000 3.069 88 T HA 0.580 4.931 4.350 0.001 0.000 0.252 88 T C 1.445 176.179 174.700 0.057 0.000 1.053 88 T CA 0.464 62.640 62.100 0.126 0.000 0.964 88 T CB 0.249 69.255 68.868 0.230 0.000 1.005 88 T HN 1.080 nan 8.240 nan 0.000 0.532 89 G N 0.424 109.253 108.800 0.048 0.000 2.211 89 G HA2 -0.163 3.797 3.960 0.001 0.000 0.201 89 G HA3 -0.163 3.797 3.960 0.001 0.000 0.201 89 G C -0.208 174.619 174.900 -0.122 0.000 0.997 89 G CA -0.656 44.400 45.100 -0.073 0.000 0.652 89 G HN 0.487 nan 8.290 nan 0.000 0.500 90 W N 0.536 121.798 121.300 -0.063 0.000 2.181 90 W HA 0.574 5.235 4.660 0.000 0.000 0.335 90 W C 1.448 177.894 176.519 -0.121 0.000 1.310 90 W CA 0.790 58.081 57.345 -0.090 0.000 1.226 90 W CB 0.972 30.369 29.460 -0.105 0.000 1.155 90 W HN 0.011 nan 8.180 nan 0.000 0.565 91 T N 0.831 115.413 114.554 0.046 0.000 3.037 91 T HA 0.345 4.695 4.350 0.001 0.000 0.251 91 T C 0.324 174.823 174.700 -0.334 0.000 1.079 91 T CA 0.706 62.769 62.100 -0.062 0.000 1.067 91 T CB -0.270 68.599 68.868 0.002 0.000 0.948 91 T HN 0.548 nan 8.240 nan 0.000 0.496 92 G N 0.523 109.042 108.800 -0.469 0.000 2.703 92 G HA2 0.573 4.533 3.960 0.001 0.000 0.294 92 G HA3 0.573 4.533 3.960 0.001 0.000 0.294 92 G C -2.141 172.407 174.900 -0.587 0.000 1.451 92 G CA -0.740 43.674 45.100 -1.144 0.000 0.869 92 G HN 0.296 nan 8.290 nan 0.000 0.516 93 L N 1.296 122.220 121.223 -0.499 0.000 2.381 93 L HA 0.584 4.925 4.340 0.001 0.000 0.274 93 L C -0.572 176.195 176.870 -0.171 0.000 0.988 93 L CA -0.763 53.922 54.840 -0.260 0.000 0.824 93 L CB 2.319 44.245 42.059 -0.222 0.000 1.263 93 L HN 0.344 nan 8.230 nan 0.000 0.410 94 I N 3.995 124.470 120.570 -0.158 0.000 2.359 94 I HA 0.304 4.475 4.170 0.001 0.000 0.284 94 I C -0.561 175.447 176.117 -0.182 0.000 1.018 94 I CA -0.675 60.479 61.300 -0.243 0.000 1.173 94 I CB 1.862 39.652 38.000 -0.349 0.000 1.326 94 I HN 0.229 nan 8.210 nan 0.000 0.462 95 V N 5.676 125.544 119.914 -0.078 0.000 2.328 95 V HA 0.141 4.262 4.120 0.001 0.000 0.278 95 V C 0.488 176.754 176.094 0.288 0.000 1.021 95 V CA -0.556 61.776 62.300 0.055 0.000 0.838 95 V CB 0.923 32.751 31.823 0.009 0.000 0.999 95 V HN 0.673 nan 8.190 nan 0.000 0.447 96 H N 4.562 123.727 119.070 0.159 0.000 2.855 96 H HA 0.534 5.091 4.556 0.001 0.000 0.238 96 H C 0.540 175.932 175.328 0.107 0.000 1.847 96 H CA 0.539 56.713 56.048 0.210 0.000 1.368 96 H CB 0.029 29.883 29.762 0.153 0.000 1.758 96 H HN 0.881 nan 8.280 nan 0.000 0.546 97 G N 0.967 109.790 108.800 0.039 0.000 2.435 97 G HA2 0.427 4.387 3.960 0.001 0.000 0.228 97 G HA3 0.427 4.387 3.960 0.001 0.000 0.228 97 G C -1.755 173.130 174.900 -0.026 0.000 1.198 97 G CA -0.095 44.963 45.100 -0.069 0.000 0.948 97 G HN 0.542 nan 8.290 nan 0.000 0.487 98 A N -1.167 121.606 122.820 -0.078 0.000 2.346 98 A HA 1.001 5.321 4.320 0.001 0.000 0.313 98 A C -0.042 177.436 177.584 -0.177 0.000 1.140 98 A CA -0.016 51.957 52.037 -0.107 0.000 0.826 98 A CB 1.536 20.475 19.000 -0.102 0.000 1.332 98 A HN 2.223 nan 8.150 nan 0.000 0.457 99 V N -1.576 118.170 119.914 -0.281 0.000 3.158 99 V HA 0.948 5.068 4.120 0.001 0.000 0.311 99 V C -0.474 175.441 176.094 -0.298 0.000 1.181 99 V CA -0.891 61.209 62.300 -0.334 0.000 1.054 99 V CB 1.634 33.139 31.823 -0.530 0.000 1.085 99 V HN 1.386 nan 8.190 nan 0.000 0.446 100 R N -0.860 119.496 120.500 -0.239 0.000 2.905 100 R HA 0.581 4.922 4.340 0.001 0.000 0.260 100 R C -0.986 175.229 176.300 -0.143 0.000 1.086 100 R CA -0.018 55.980 56.100 -0.170 0.000 0.978 100 R CB 1.444 31.667 30.300 -0.128 0.000 1.215 100 R HN 0.766 nan 8.270 nan 0.000 0.480 101 D N -0.454 119.892 120.400 -0.090 0.000 2.800 101 D HA -0.213 4.427 4.640 0.001 0.000 0.232 101 D C 1.012 177.291 176.300 -0.035 0.000 1.137 101 D CA 1.063 55.029 54.000 -0.056 0.000 0.718 101 D CB -1.211 39.554 40.800 -0.058 0.000 1.084 101 D HN 0.711 nan 8.370 nan 0.000 0.432 102 A N 0.556 123.362 122.820 -0.024 0.000 1.903 102 A HA -0.082 4.239 4.320 0.001 0.000 0.219 102 A C 2.552 180.195 177.584 0.100 0.000 1.191 102 A CA 3.074 55.157 52.037 0.077 0.000 0.638 102 A CB -0.565 18.536 19.000 0.169 0.000 0.823 102 A HN 0.620 nan 8.150 nan 0.000 0.451 103 A N -0.622 122.233 122.820 0.058 0.000 1.940 103 A HA 0.132 4.452 4.320 0.001 0.000 0.219 103 A C 2.443 180.048 177.584 0.035 0.000 1.176 103 A CA 2.257 54.322 52.037 0.046 0.000 0.631 103 A CB -0.842 18.174 19.000 0.026 0.000 0.814 103 A HN 1.154 nan 8.150 nan 0.000 0.446 104 A N -0.588 122.245 122.820 0.021 0.000 1.975 104 A HA 0.189 4.509 4.320 0.001 0.000 0.215 104 A C 2.057 179.651 177.584 0.017 0.000 1.170 104 A CA 0.940 52.983 52.037 0.011 0.000 0.656 104 A CB -0.444 18.553 19.000 -0.006 0.000 0.821 104 A HN 0.440 nan 8.150 nan 0.000 0.449 105 L N 0.198 121.438 121.223 0.028 0.000 2.127 105 L HA -0.226 4.115 4.340 0.001 0.000 0.211 105 L C 2.713 179.621 176.870 0.063 0.000 1.089 105 L CA 1.733 56.597 54.840 0.041 0.000 0.757 105 L CB -0.573 41.522 42.059 0.060 0.000 0.899 105 L HN 0.571 nan 8.230 nan 0.000 0.434 106 R N 0.361 120.907 120.500 0.076 0.000 2.285 106 R HA -0.048 4.292 4.340 0.001 0.000 0.213 106 R C 1.606 177.926 176.300 0.035 0.000 1.068 106 R CA 1.158 57.294 56.100 0.061 0.000 1.004 106 R CB -0.574 29.759 30.300 0.055 0.000 0.873 106 R HN 0.265 nan 8.270 nan 0.000 0.467 107 G N 1.120 109.936 108.800 0.026 0.000 3.393 107 G HA2 0.265 4.225 3.960 0.001 0.000 0.255 107 G HA3 0.265 4.225 3.960 0.001 0.000 0.255 107 G C 0.106 175.012 174.900 0.009 0.000 1.097 107 G CA -0.467 44.642 45.100 0.015 0.000 0.780 107 G HN 0.115 nan 8.290 nan 0.000 0.540 108 I N 0.625 121.201 120.570 0.010 0.000 2.378 108 I HA 0.163 4.334 4.170 0.001 0.000 0.291 108 I C -0.672 175.445 176.117 0.001 0.000 0.992 108 I CA -0.823 60.478 61.300 0.001 0.000 1.154 108 I CB 2.152 40.148 38.000 -0.007 0.000 1.315 108 I HN -0.131 nan 8.210 nan 0.000 0.448 109 D N 7.711 128.111 120.400 -0.001 0.000 2.662 109 D HA 0.286 4.926 4.640 0.001 0.000 0.228 109 D C -0.597 175.697 176.300 -0.009 0.000 1.093 109 D CA 0.589 54.589 54.000 -0.001 0.000 1.075 109 D CB -0.080 40.720 40.800 0.000 0.000 1.122 109 D HN 0.390 nan 8.370 nan 0.000 0.475 110 I N -0.118 120.440 120.570 -0.019 0.000 2.908 110 I HA 0.484 4.655 4.170 0.001 0.000 0.300 110 I C -0.278 175.797 176.117 -0.069 0.000 1.385 110 I CA -1.026 60.239 61.300 -0.057 0.000 1.004 110 I CB 1.938 39.897 38.000 -0.069 0.000 1.309 110 I HN 0.168 nan 8.210 nan 0.000 0.449 111 G N 6.058 114.748 108.800 -0.183 0.000 2.390 111 G HA2 0.643 4.603 3.960 0.001 0.000 0.270 111 G HA3 0.643 4.603 3.960 0.001 0.000 0.270 111 G C -1.003 173.783 174.900 -0.190 0.000 1.211 111 G CA -0.316 44.718 45.100 -0.110 0.000 0.842 111 G HN 0.502 nan 8.290 nan 0.000 0.519 112 I N 1.327 121.932 120.570 0.060 0.000 2.586 112 I HA 0.323 4.494 4.170 0.001 0.000 0.288 112 I C -0.504 175.744 176.117 0.218 0.000 1.147 112 I CA -0.630 60.715 61.300 0.075 0.000 1.047 112 I CB 2.454 40.505 38.000 0.084 0.000 1.244 112 I HN 0.280 nan 8.210 nan 0.000 0.429 113 K N 4.648 125.142 120.400 0.156 0.000 2.324 113 K HA 0.930 5.250 4.320 0.001 0.000 0.253 113 K C -1.014 175.727 176.600 0.235 0.000 0.932 113 K CA -0.612 55.781 56.287 0.176 0.000 0.799 113 K CB 3.003 35.436 32.500 -0.113 0.000 1.154 113 K HN 0.710 nan 8.250 nan 0.000 0.425 114 A N 2.003 125.158 122.820 0.559 0.000 2.581 114 A HA 0.416 4.737 4.320 0.001 0.000 0.290 114 A C -0.083 177.866 177.584 0.610 0.000 1.119 114 A CA -0.717 51.646 52.037 0.542 0.000 0.670 114 A CB 0.567 19.698 19.000 0.219 0.000 1.280 114 A HN 0.682 nan 8.150 nan 0.000 0.425 115 L N 0.265 121.707 121.223 0.365 0.000 2.341 115 L HA 0.398 4.739 4.340 0.001 0.000 0.214 115 L C 1.248 178.236 176.870 0.197 0.000 1.115 115 L CA 1.159 56.115 54.840 0.193 0.000 0.820 115 L CB -0.124 41.973 42.059 0.064 0.000 0.944 115 L HN 1.042 nan 8.230 nan 0.000 0.452 116 G N -0.797 108.140 108.800 0.227 0.000 2.335 116 G HA2 0.345 4.306 3.960 0.001 0.000 0.291 116 G HA3 0.345 4.306 3.960 0.001 0.000 0.291 116 G C -1.236 173.699 174.900 0.058 0.000 1.261 116 G CA 0.131 45.356 45.100 0.207 0.000 0.871 116 G HN -0.055 nan 8.290 nan 0.000 0.491 117 T N -1.633 112.939 114.554 0.029 0.000 2.906 117 T HA 0.783 5.134 4.350 0.001 0.000 0.295 117 T C -1.066 173.596 174.700 -0.063 0.000 1.075 117 T CA -0.858 61.198 62.100 -0.073 0.000 1.005 117 T CB 2.482 71.322 68.868 -0.048 0.000 1.136 117 T HN 1.106 nan 8.240 nan 0.000 0.498 118 N N 1.349 119.989 118.700 -0.100 0.000 2.718 118 N HA 0.271 5.012 4.740 0.001 0.000 0.260 118 N C -2.598 172.841 175.510 -0.118 0.000 1.089 118 N CA -1.384 51.605 53.050 -0.102 0.000 1.021 118 N CB 2.525 40.938 38.487 -0.123 0.000 1.618 118 N HN 0.416 nan 8.380 nan 0.000 0.554 119 P HA -0.049 nan 4.420 nan 0.000 0.226 119 P C 0.309 177.541 177.300 -0.113 0.000 1.153 119 P CA 0.361 63.403 63.100 -0.097 0.000 0.777 119 P CB 0.617 32.273 31.700 -0.073 0.000 0.794 120 R N 1.672 122.086 120.500 -0.145 0.000 2.522 120 R HA 0.057 4.397 4.340 0.001 0.000 0.284 120 R C 0.115 176.324 176.300 -0.152 0.000 1.032 120 R CA 0.195 56.195 56.100 -0.168 0.000 1.049 120 R CB 0.305 30.441 30.300 -0.274 0.000 0.956 120 R HN 0.045 nan 8.270 nan 0.000 0.422 121 K N 1.873 122.201 120.400 -0.120 0.000 2.126 121 K HA 0.155 4.476 4.320 0.001 0.000 0.257 121 K C -0.122 176.416 176.600 -0.104 0.000 1.007 121 K CA -0.419 55.806 56.287 -0.104 0.000 0.928 121 K CB 1.294 33.746 32.500 -0.080 0.000 1.013 121 K HN 0.531 nan 8.250 nan 0.000 0.473 122 S N 0.731 116.371 115.700 -0.100 0.000 2.652 122 S HA 0.175 4.646 4.470 0.001 0.000 0.270 122 S C 0.206 174.765 174.600 -0.067 0.000 1.243 122 S CA -0.868 57.274 58.200 -0.096 0.000 0.999 122 S CB 1.097 64.232 63.200 -0.109 0.000 0.973 122 S HN 0.678 nan 8.310 nan 0.000 0.544 123 T N -0.026 114.497 114.554 -0.052 0.000 2.788 123 T HA 0.478 4.829 4.350 0.001 0.000 0.280 123 T C -0.362 174.319 174.700 -0.031 0.000 0.984 123 T CA -0.641 61.440 62.100 -0.031 0.000 0.972 123 T CB 0.219 69.081 68.868 -0.010 0.000 1.039 123 T HN 0.347 nan 8.240 nan 0.000 0.530 124 K N 0.552 120.939 120.400 -0.022 0.000 3.202 124 K HA 0.269 4.589 4.320 0.001 0.000 0.206 124 K C 1.344 177.937 176.600 -0.012 0.000 1.142 124 K CA -0.131 56.143 56.287 -0.023 0.000 0.979 124 K CB 0.177 32.662 32.500 -0.026 0.000 0.863 124 K HN 0.838 nan 8.250 nan 0.000 0.479 125 T N -3.014 111.538 114.554 -0.004 0.000 2.985 125 T HA 0.080 4.431 4.350 0.001 0.000 0.266 125 T C 1.622 176.323 174.700 0.002 0.000 1.076 125 T CA 0.881 62.982 62.100 0.002 0.000 1.135 125 T CB -0.054 68.821 68.868 0.012 0.000 0.890 125 T HN 0.413 nan 8.240 nan 0.000 0.480 126 G N 1.248 110.048 108.800 -0.001 0.000 2.175 126 G HA2 -0.008 3.953 3.960 0.001 0.000 0.244 126 G HA3 -0.008 3.953 3.960 0.001 0.000 0.244 126 G C 0.327 175.231 174.900 0.007 0.000 0.982 126 G CA -0.028 45.071 45.100 -0.001 0.000 0.641 126 G HN 1.197 nan 8.290 nan 0.000 0.527 127 A N -0.051 122.779 122.820 0.016 0.000 2.483 127 A HA 0.783 5.104 4.320 0.001 0.000 0.238 127 A C 1.317 178.920 177.584 0.031 0.000 1.070 127 A CA 1.756 53.809 52.037 0.026 0.000 0.770 127 A CB 0.422 19.445 19.000 0.039 0.000 1.008 127 A HN 2.483 nan 8.150 nan 0.000 0.497 128 G N 0.945 109.764 108.800 0.032 0.000 2.359 128 G HA2 0.441 4.402 3.960 0.001 0.000 0.303 128 G HA3 0.441 4.402 3.960 0.001 0.000 0.303 128 G C -1.579 173.337 174.900 0.028 0.000 1.293 128 G CA -0.617 44.504 45.100 0.035 0.000 0.964 128 G HN 0.882 nan 8.290 nan 0.000 0.531 129 E N -0.170 120.049 120.200 0.031 0.000 2.293 129 E HA 0.690 5.040 4.350 0.001 0.000 0.270 129 E C -0.033 176.584 176.600 0.030 0.000 0.879 129 E CA -0.746 55.672 56.400 0.029 0.000 0.756 129 E CB 1.933 31.652 29.700 0.033 0.000 1.208 129 E HN 0.603 nan 8.360 nan 0.000 0.428 130 R N 1.430 121.947 120.500 0.029 0.000 2.643 130 R HA 0.376 4.716 4.340 0.001 0.000 0.272 130 R C -0.642 175.684 176.300 0.044 0.000 0.995 130 R CA -0.740 55.380 56.100 0.034 0.000 1.032 130 R CB 0.799 31.119 30.300 0.033 0.000 1.126 130 R HN 0.556 nan 8.270 nan 0.000 0.505 131 D N -0.363 120.070 120.400 0.054 0.000 2.911 131 D HA -0.140 4.500 4.640 0.001 0.000 0.227 131 D C 0.193 176.529 176.300 0.060 0.000 1.164 131 D CA 1.114 55.151 54.000 0.062 0.000 0.782 131 D CB -1.633 39.201 40.800 0.055 0.000 1.094 131 D HN 0.297 nan 8.370 nan 0.000 0.425 132 V N -2.864 117.087 119.914 0.061 0.000 2.997 132 V HA 0.467 4.588 4.120 0.001 0.000 0.311 132 V C 0.693 176.835 176.094 0.079 0.000 1.066 132 V CA -0.761 61.576 62.300 0.062 0.000 1.039 132 V CB 1.933 33.790 31.823 0.056 0.000 1.081 132 V HN -0.019 nan 8.190 nan 0.000 0.467 133 E N 1.897 122.144 120.200 0.079 0.000 2.283 133 E HA 0.529 4.879 4.350 0.001 0.000 0.278 133 E C -0.990 175.679 176.600 0.114 0.000 1.027 133 E CA -0.267 56.192 56.400 0.099 0.000 0.843 133 E CB 1.838 31.584 29.700 0.077 0.000 1.062 133 E HN 0.593 nan 8.360 nan 0.000 0.401 134 I N 2.251 122.922 120.570 0.167 0.000 2.410 134 I HA 0.162 4.332 4.170 0.001 0.000 0.286 134 I C -0.344 175.925 176.117 0.252 0.000 1.009 134 I CA -0.494 60.913 61.300 0.177 0.000 1.111 134 I CB 1.928 40.016 38.000 0.146 0.000 1.262 134 I HN 0.312 nan 8.210 nan 0.000 0.443 135 T N 7.735 122.389 114.554 0.166 0.000 2.743 135 T HA 0.632 4.982 4.350 0.001 0.000 0.292 135 T C -0.292 174.484 174.700 0.127 0.000 0.972 135 T CA -0.316 61.876 62.100 0.153 0.000 0.967 135 T CB 0.474 69.392 68.868 0.083 0.000 0.926 135 T HN 0.277 nan 8.240 nan 0.000 0.459 136 L N 1.800 123.144 121.223 0.203 0.000 2.408 136 L HA 0.623 4.963 4.340 0.001 0.000 0.268 136 L C 1.081 178.044 176.870 0.154 0.000 0.986 136 L CA -1.145 53.764 54.840 0.115 0.000 0.820 136 L CB 1.842 43.965 42.059 0.107 0.000 1.303 136 L HN 0.820 nan 8.230 nan 0.000 0.411 137 G N 1.539 110.380 108.800 0.068 0.000 2.321 137 G HA2 -0.093 3.867 3.960 0.001 0.000 0.287 137 G HA3 -0.093 3.867 3.960 0.001 0.000 0.287 137 G C 0.952 175.889 174.900 0.060 0.000 1.018 137 G CA 0.840 45.981 45.100 0.067 0.000 0.855 137 G HN 1.534 nan 8.290 nan 0.000 0.507 138 G N -3.479 105.348 108.800 0.046 0.000 2.159 138 G HA2 0.009 3.969 3.960 0.001 0.000 0.256 138 G HA3 0.009 3.969 3.960 0.001 0.000 0.256 138 G C 0.277 175.178 174.900 0.001 0.000 0.977 138 G CA 0.552 45.665 45.100 0.023 0.000 0.652 138 G HN 1.653 nan 8.290 nan 0.000 0.531 139 V N 0.716 120.631 119.914 0.001 0.000 2.604 139 V HA 0.684 4.804 4.120 0.001 0.000 0.305 139 V C 0.247 176.271 176.094 -0.116 0.000 1.043 139 V CA -0.283 61.950 62.300 -0.112 0.000 0.888 139 V CB 2.084 33.764 31.823 -0.240 0.000 0.995 139 V HN 0.238 nan 8.190 nan 0.000 0.429 140 T N 5.263 119.728 114.554 -0.148 0.000 2.743 140 T HA 0.517 4.867 4.350 0.001 0.000 0.292 140 T C -0.502 174.113 174.700 -0.143 0.000 0.972 140 T CA 0.026 62.097 62.100 -0.048 0.000 0.967 140 T CB 0.080 68.945 68.868 -0.006 0.000 0.926 140 T HN 0.289 nan 8.240 nan 0.000 0.459 141 F N 3.057 123.035 119.950 0.047 0.000 2.413 141 F HA 0.374 4.901 4.527 0.001 0.000 0.359 141 F C 0.366 176.196 175.800 0.051 0.000 1.122 141 F CA -0.737 57.295 58.000 0.055 0.000 1.160 141 F CB 0.489 39.526 39.000 0.062 0.000 1.146 141 F HN 0.192 nan 8.300 nan 0.000 0.514 142 V N 5.783 125.782 119.914 0.142 0.000 2.435 142 V HA 0.349 4.470 4.120 0.001 0.000 0.290 142 V C -2.137 174.026 176.094 0.114 0.000 1.030 142 V CA -2.450 59.914 62.300 0.106 0.000 0.881 142 V CB 1.576 33.432 31.823 0.055 0.000 0.983 142 V HN 0.460 nan 8.190 nan 0.000 0.445 143 P HA 0.220 nan 4.420 nan 0.000 0.264 143 P C 1.005 178.349 177.300 0.075 0.000 1.193 143 P CA 1.537 64.696 63.100 0.099 0.000 0.763 143 P CB 0.630 32.381 31.700 0.085 0.000 0.810 144 G N 2.070 110.912 108.800 0.070 0.000 2.284 144 G HA2 -0.196 3.764 3.960 0.001 0.000 0.230 144 G HA3 -0.196 3.764 3.960 0.001 0.000 0.230 144 G C 0.179 175.105 174.900 0.044 0.000 1.021 144 G CA -0.189 44.939 45.100 0.046 0.000 0.619 144 G HN 0.499 nan 8.290 nan 0.000 0.510 145 D N 0.880 121.315 120.400 0.058 0.000 2.371 145 D HA 0.515 5.156 4.640 0.001 0.000 0.242 145 D C 0.847 177.182 176.300 0.058 0.000 1.218 145 D CA -0.069 53.962 54.000 0.052 0.000 0.945 145 D CB 0.556 41.383 40.800 0.045 0.000 1.137 145 D HN 0.152 nan 8.370 nan 0.000 0.464 146 I N 0.790 121.391 120.570 0.052 0.000 2.359 146 I HA 0.433 4.604 4.170 0.001 0.000 0.294 146 I C 0.221 176.354 176.117 0.027 0.000 0.987 146 I CA -0.988 60.314 61.300 0.003 0.000 1.225 146 I CB 0.469 38.450 38.000 -0.031 0.000 1.366 146 I HN 0.223 nan 8.210 nan 0.000 0.466 147 A N 6.895 129.713 122.820 -0.003 0.000 2.317 147 A HA 0.746 5.066 4.320 0.001 0.000 0.327 147 A C -1.500 176.040 177.584 -0.073 0.000 1.178 147 A CA -0.347 51.755 52.037 0.108 0.000 0.817 147 A CB 0.615 19.787 19.000 0.286 0.000 1.189 147 A HN 0.553 nan 8.150 nan 0.000 0.489 148 Y N 0.756 121.091 120.300 0.059 0.000 2.350 148 Y HA 0.608 5.159 4.550 0.001 0.000 0.338 148 Y C 0.511 176.353 175.900 -0.096 0.000 0.961 148 Y CA -0.235 57.868 58.100 0.006 0.000 1.100 148 Y CB 2.492 40.920 38.460 -0.053 0.000 1.179 148 Y HN 0.626 nan 8.280 nan 0.000 0.454 149 S N 2.884 118.478 115.700 -0.177 0.000 2.538 149 S HA 0.744 5.214 4.470 0.001 0.000 0.288 149 S C -1.458 173.014 174.600 -0.213 0.000 1.108 149 S CA -0.561 57.400 58.200 -0.399 0.000 0.971 149 S CB 0.806 63.311 63.200 -1.159 0.000 1.041 149 S HN 0.800 nan 8.310 nan 0.000 0.483 150 D N 1.877 122.255 120.400 -0.037 0.000 2.921 150 D HA 0.339 4.980 4.640 0.001 0.000 0.329 150 D C -0.156 176.160 176.300 0.026 0.000 1.293 150 D CA -0.457 53.556 54.000 0.023 0.000 0.964 150 D CB -0.276 40.655 40.800 0.218 0.000 1.435 150 D HN 0.293 nan 8.370 nan 0.000 0.548 151 D N -0.647 119.775 120.400 0.036 0.000 2.309 151 D HA -0.070 4.571 4.640 0.001 0.000 0.212 151 D C 0.536 176.864 176.300 0.046 0.000 0.968 151 D CA 0.925 54.945 54.000 0.034 0.000 0.882 151 D CB 0.089 40.903 40.800 0.024 0.000 0.918 151 D HN 0.320 nan 8.370 nan 0.000 0.503 152 D N -0.548 119.884 120.400 0.054 0.000 2.216 152 D HA 0.157 4.797 4.640 0.001 0.000 0.208 152 D C 1.410 177.750 176.300 0.066 0.000 0.960 152 D CA 0.850 54.880 54.000 0.051 0.000 0.861 152 D CB 0.954 41.779 40.800 0.041 0.000 0.985 152 D HN 0.270 nan 8.370 nan 0.000 0.493 153 G N -0.520 108.325 108.800 0.075 0.000 2.452 153 G HA2 0.378 4.339 3.960 0.001 0.000 0.224 153 G HA3 0.378 4.339 3.960 0.001 0.000 0.224 153 G C -1.755 173.201 174.900 0.093 0.000 1.208 153 G CA -0.767 44.395 45.100 0.104 0.000 0.946 153 G HN 0.025 nan 8.290 nan 0.000 0.481 154 I N 0.955 121.600 120.570 0.124 0.000 2.569 154 I HA 0.484 4.655 4.170 0.001 0.000 0.290 154 I C -0.989 175.196 176.117 0.114 0.000 1.088 154 I CA -0.800 60.581 61.300 0.134 0.000 1.047 154 I CB 2.155 40.298 38.000 0.238 0.000 1.237 154 I HN 0.221 nan 8.210 nan 0.000 0.421 155 I N 6.209 126.845 120.570 0.109 0.000 2.474 155 I HA 0.499 4.669 4.170 0.001 0.000 0.294 155 I C -0.262 175.920 176.117 0.108 0.000 1.005 155 I CA -0.902 60.435 61.300 0.061 0.000 1.113 155 I CB 2.057 40.060 38.000 0.005 0.000 1.289 155 I HN 0.140 nan 8.210 nan 0.000 0.436 156 V N 6.528 126.440 119.914 -0.004 0.000 2.448 156 V HA 0.585 4.706 4.120 0.001 0.000 0.295 156 V C 0.187 176.292 176.094 0.018 0.000 1.025 156 V CA -0.537 61.754 62.300 -0.015 0.000 0.859 156 V CB 2.333 34.012 31.823 -0.240 0.000 0.988 156 V HN 0.513 nan 8.190 nan 0.000 0.431 157 V N 0.000 119.970 119.914 0.094 0.000 2.409 157 V HA 0.000 4.120 4.120 0.001 0.000 0.244 157 V CA 0.000 62.345 62.300 0.076 0.000 1.235 157 V CB 0.000 31.909 31.823 0.143 0.000 1.184 157 V HN 0.000 nan 8.190 nan 0.000 0.556