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 3gfm_1_A DATA FIRST_RESID 6 DATA SEQUENCE ENRIQIMSTI AKIYRAMSRE LNRRLGELNL SYLDFLVLRA TSDGPKTMAY DATA SEQUENCE LANRYFVTQS AITASVDKLE EMGLVVRVRD REDRRAILIE ITEKGLETFN DATA SEQUENCE KGIEIYKKLA NEVTGDLSED EVILVLDKIS KILKRIEEIS Q 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.603 176.600 0.004 0.000 1.382 6 E CA 0.000 56.402 56.400 0.004 0.000 0.976 6 E CB 0.000 29.702 29.700 0.003 0.000 0.812 7 N N 0.689 119.391 118.700 0.004 0.000 2.250 7 N HA -0.010 4.738 4.740 0.014 0.000 0.181 7 N C 1.654 177.167 175.510 0.005 0.000 1.017 7 N CA 1.046 54.099 53.050 0.005 0.000 0.866 7 N CB -0.208 38.282 38.487 0.005 0.000 0.985 7 N HN 0.205 nan 8.380 nan 0.000 0.429 8 R N 0.626 121.128 120.500 0.004 0.000 2.120 8 R HA 0.101 4.449 4.340 0.014 0.000 0.234 8 R C 2.163 178.466 176.300 0.004 0.000 1.123 8 R CA 0.624 56.727 56.100 0.004 0.000 0.975 8 R CB -0.146 30.155 30.300 0.002 0.000 0.866 8 R HN 0.211 nan 8.270 nan 0.000 0.446 9 I N 0.659 121.232 120.570 0.005 0.000 2.286 9 I HA -0.252 3.927 4.170 0.014 0.000 0.245 9 I C 2.262 178.385 176.117 0.009 0.000 1.104 9 I CA 1.243 62.547 61.300 0.006 0.000 1.397 9 I CB -0.038 37.965 38.000 0.006 0.000 1.072 9 I HN 0.260 nan 8.210 nan 0.000 0.417 10 Q N 0.237 120.043 119.800 0.009 0.000 2.170 10 Q HA -0.202 4.147 4.340 0.014 0.000 0.203 10 Q C 2.272 178.280 176.000 0.013 0.000 0.976 10 Q CA 1.238 57.048 55.803 0.011 0.000 0.858 10 Q CB 0.128 28.872 28.738 0.009 0.000 0.907 10 Q HN 0.469 nan 8.270 nan 0.000 0.433 11 I N 0.427 121.004 120.570 0.012 0.000 2.179 11 I HA -0.263 3.916 4.170 0.014 0.000 0.242 11 I C 2.125 178.252 176.117 0.017 0.000 1.088 11 I CA 1.324 62.633 61.300 0.014 0.000 1.357 11 I CB -0.632 37.374 38.000 0.011 0.000 1.051 11 I HN 0.343 nan 8.210 nan 0.000 0.409 12 M N 0.398 120.006 119.600 0.014 0.000 2.156 12 M HA -0.095 4.393 4.480 0.014 0.000 0.264 12 M C 2.555 178.868 176.300 0.023 0.000 1.067 12 M CA 1.678 56.987 55.300 0.014 0.000 1.131 12 M CB -1.762 30.841 32.600 0.006 0.000 1.368 12 M HN 0.329 nan 8.290 nan 0.000 0.416 13 S N -0.834 114.880 115.700 0.022 0.000 2.402 13 S HA -0.078 4.400 4.470 0.014 0.000 0.229 13 S C 1.940 176.561 174.600 0.035 0.000 1.021 13 S CA 1.597 59.814 58.200 0.029 0.000 0.974 13 S CB -0.959 62.255 63.200 0.023 0.000 0.800 13 S HN 0.430 nan 8.310 nan 0.000 0.484 14 T N 2.594 117.167 114.554 0.030 0.000 2.857 14 T HA 0.195 4.554 4.350 0.014 0.000 0.266 14 T C 1.683 176.410 174.700 0.045 0.000 1.048 14 T CA 1.189 63.308 62.100 0.032 0.000 1.139 14 T CB -0.425 68.457 68.868 0.024 0.000 0.874 14 T HN 0.363 nan 8.240 nan 0.000 0.455 15 I N 1.271 121.869 120.570 0.048 0.000 2.226 15 I HA -0.206 3.972 4.170 0.014 0.000 0.245 15 I C 2.841 179.017 176.117 0.100 0.000 1.100 15 I CA 1.107 62.447 61.300 0.065 0.000 1.374 15 I CB -0.378 37.651 38.000 0.048 0.000 1.057 15 I HN 0.204 nan 8.210 nan 0.000 0.413 16 A N 0.681 123.553 122.820 0.088 0.000 1.898 16 A HA -0.210 4.119 4.320 0.014 0.000 0.216 16 A C 2.301 179.974 177.584 0.147 0.000 1.181 16 A CA 1.519 53.631 52.037 0.125 0.000 0.620 16 A CB -0.401 18.651 19.000 0.087 0.000 0.819 16 A HN 0.304 nan 8.150 nan 0.000 0.442 17 K N -0.438 120.016 120.400 0.091 0.000 2.097 17 K HA -0.035 4.294 4.320 0.014 0.000 0.206 17 K C 1.805 178.439 176.600 0.056 0.000 1.049 17 K CA 1.409 57.735 56.287 0.065 0.000 0.933 17 K CB -0.356 32.167 32.500 0.038 0.000 0.717 17 K HN 0.524 nan 8.250 nan 0.000 0.442 18 I N 0.176 120.787 120.570 0.067 0.000 2.179 18 I HA -0.322 3.857 4.170 0.014 0.000 0.242 18 I C 2.412 178.565 176.117 0.060 0.000 1.088 18 I CA 1.316 62.645 61.300 0.048 0.000 1.357 18 I CB -0.332 37.703 38.000 0.058 0.000 1.051 18 I HN 0.150 nan 8.210 nan 0.000 0.409 19 Y N 2.088 122.402 120.300 0.024 0.000 2.128 19 Y HA -0.289 4.269 4.550 0.014 0.000 0.284 19 Y C 2.698 178.607 175.900 0.014 0.000 1.154 19 Y CA 1.633 59.757 58.100 0.039 0.000 1.149 19 Y CB -0.341 38.170 38.460 0.085 0.000 0.976 19 Y HN -0.018 nan 8.280 nan 0.000 0.505 20 R N -0.017 120.445 120.500 -0.064 0.000 2.081 20 R HA -0.158 4.191 4.340 0.014 0.000 0.235 20 R C 2.554 178.735 176.300 -0.200 0.000 1.131 20 R CA 1.325 57.332 56.100 -0.155 0.000 0.960 20 R CB -0.714 29.594 30.300 0.014 0.000 0.856 20 R HN 0.464 nan 8.270 nan 0.000 0.436 21 A N 0.874 123.615 122.820 -0.132 0.000 1.898 21 A HA -0.117 4.212 4.320 0.014 0.000 0.216 21 A C 2.157 179.629 177.584 -0.187 0.000 1.181 21 A CA 1.090 53.052 52.037 -0.126 0.000 0.620 21 A CB -0.258 18.695 19.000 -0.079 0.000 0.819 21 A HN 0.102 nan 8.150 nan 0.000 0.442 22 M N 0.801 120.266 119.600 -0.226 0.000 2.086 22 M HA -0.135 4.353 4.480 0.014 0.000 0.261 22 M C 2.561 178.608 176.300 -0.421 0.000 1.067 22 M CA 2.081 57.214 55.300 -0.278 0.000 1.116 22 M CB -1.436 31.028 32.600 -0.227 0.000 1.348 22 M HN 0.665 nan 8.290 nan 0.000 0.407 23 S N 0.007 115.341 115.700 -0.611 0.000 2.383 23 S HA -0.197 4.282 4.470 0.014 0.000 0.229 23 S C 2.065 176.419 174.600 -0.410 0.000 1.030 23 S CA 1.310 59.054 58.200 -0.760 0.000 1.002 23 S CB -0.685 62.020 63.200 -0.825 0.000 0.829 23 S HN 0.463 nan 8.310 nan 0.000 0.467 24 R N 1.300 121.631 120.500 -0.282 0.000 2.066 24 R HA -0.100 4.249 4.340 0.014 0.000 0.232 24 R C 2.415 178.625 176.300 -0.149 0.000 1.131 24 R CA 1.806 57.807 56.100 -0.164 0.000 0.955 24 R CB -0.397 29.829 30.300 -0.122 0.000 0.851 24 R HN 0.491 nan 8.270 nan 0.000 0.432 25 E N 0.733 120.830 120.200 -0.172 0.000 2.106 25 E HA -0.107 4.252 4.350 0.014 0.000 0.192 25 E C 2.046 178.553 176.600 -0.154 0.000 0.984 25 E CA 1.048 57.361 56.400 -0.145 0.000 0.806 25 E CB -0.231 29.381 29.700 -0.146 0.000 0.750 25 E HN 0.390 nan 8.360 nan 0.000 0.458 26 L N 0.166 121.260 121.223 -0.215 0.000 2.093 26 L HA -0.141 4.208 4.340 0.014 0.000 0.208 26 L C 2.064 178.871 176.870 -0.106 0.000 1.085 26 L CA 1.409 56.133 54.840 -0.194 0.000 0.755 26 L CB -0.385 41.493 42.059 -0.301 0.000 0.904 26 L HN 0.199 nan 8.230 nan 0.000 0.435 27 N N -0.497 118.150 118.700 -0.088 0.000 2.166 27 N HA -0.195 4.554 4.740 0.014 0.000 0.186 27 N C 1.934 177.432 175.510 -0.020 0.000 1.019 27 N CA 0.893 53.940 53.050 -0.005 0.000 0.856 27 N CB -0.030 38.461 38.487 0.007 0.000 0.993 27 N HN 0.167 nan 8.380 nan 0.000 0.426 28 R N 0.998 121.469 120.500 -0.049 0.000 2.062 28 R HA 0.015 4.364 4.340 0.014 0.000 0.231 28 R C 1.930 178.204 176.300 -0.044 0.000 1.136 28 R CA 1.255 57.329 56.100 -0.043 0.000 0.948 28 R CB 0.058 30.327 30.300 -0.053 0.000 0.845 28 R HN 0.201 nan 8.270 nan 0.000 0.430 29 R N 0.221 120.683 120.500 -0.063 0.000 2.092 29 R HA -0.064 4.285 4.340 0.014 0.000 0.231 29 R C 2.323 178.588 176.300 -0.058 0.000 1.119 29 R CA 1.119 57.179 56.100 -0.066 0.000 0.970 29 R CB -0.281 29.965 30.300 -0.090 0.000 0.864 29 R HN 0.292 nan 8.270 nan 0.000 0.440 30 L N 0.008 121.197 121.223 -0.057 0.000 2.376 30 L HA -0.011 4.338 4.340 0.014 0.000 0.219 30 L C 2.399 179.268 176.870 -0.001 0.000 1.133 30 L CA 0.683 55.499 54.840 -0.039 0.000 0.816 30 L CB -0.549 41.498 42.059 -0.020 0.000 0.933 30 L HN 0.343 nan 8.230 nan 0.000 0.449 31 G N -0.107 108.691 108.800 -0.003 0.000 2.462 31 G HA2 -0.246 3.723 3.960 0.014 0.000 0.220 31 G HA3 -0.246 3.723 3.960 0.014 0.000 0.220 31 G C 1.389 176.292 174.900 0.005 0.000 1.121 31 G CA 0.440 45.544 45.100 0.007 0.000 0.758 31 G HN 0.434 nan 8.290 nan 0.000 0.559 32 E N -0.409 119.788 120.200 -0.005 0.000 2.347 32 E HA 0.091 4.449 4.350 0.014 0.000 0.196 32 E C 1.831 178.433 176.600 0.005 0.000 1.008 32 E CA 0.102 56.499 56.400 -0.004 0.000 0.852 32 E CB -0.026 29.667 29.700 -0.013 0.000 0.783 32 E HN 0.407 nan 8.360 nan 0.000 0.505 33 L N 0.212 121.442 121.223 0.011 0.000 2.628 33 L HA 0.160 4.508 4.340 0.014 0.000 0.229 33 L C -0.368 176.524 176.870 0.038 0.000 1.137 33 L CA -0.077 54.779 54.840 0.026 0.000 0.909 33 L CB -0.317 41.764 42.059 0.036 0.000 1.137 33 L HN 0.113 nan 8.230 nan 0.000 0.470 34 N N -0.119 118.600 118.700 0.031 0.000 2.776 34 N HA -0.177 4.572 4.740 0.014 0.000 0.250 34 N C -0.747 174.791 175.510 0.047 0.000 1.112 34 N CA 0.557 53.627 53.050 0.033 0.000 0.733 34 N CB -1.393 37.113 38.487 0.031 0.000 1.097 34 N HN 0.252 nan 8.380 nan 0.000 0.558 35 L N -0.555 120.703 121.223 0.058 0.000 2.354 35 L HA 0.689 5.038 4.340 0.014 0.000 0.264 35 L C 0.560 177.483 176.870 0.089 0.000 1.008 35 L CA -0.972 53.919 54.840 0.084 0.000 0.819 35 L CB 1.938 44.075 42.059 0.131 0.000 1.339 35 L HN 0.173 nan 8.230 nan 0.000 0.420 36 S N -0.668 115.095 115.700 0.105 0.000 2.722 36 S HA 0.257 4.735 4.470 0.014 0.000 0.292 36 S C 0.679 175.403 174.600 0.207 0.000 1.135 36 S CA -0.482 57.792 58.200 0.123 0.000 1.003 36 S CB 1.066 64.322 63.200 0.094 0.000 1.067 36 S HN 0.590 nan 8.310 nan 0.000 0.546 37 Y N 0.972 121.319 120.300 0.078 0.000 2.165 37 Y HA -0.083 4.475 4.550 0.013 0.000 0.286 37 Y C 1.884 177.874 175.900 0.149 0.000 1.155 37 Y CA 1.808 59.986 58.100 0.130 0.000 1.164 37 Y CB -0.693 37.823 38.460 0.093 0.000 0.978 37 Y HN 0.661 nan 8.280 nan 0.000 0.513 38 L N 0.597 121.811 121.223 -0.015 0.000 2.046 38 L HA -0.169 4.180 4.340 0.014 0.000 0.208 38 L C 1.935 178.734 176.870 -0.118 0.000 1.077 38 L CA 2.257 57.000 54.840 -0.163 0.000 0.747 38 L CB -1.012 41.005 42.059 -0.071 0.000 0.896 38 L HN 0.139 nan 8.230 nan 0.000 0.432 39 D N -0.682 119.717 120.400 -0.002 0.000 2.123 39 D HA -0.266 4.382 4.640 0.014 0.000 0.196 39 D C 2.041 178.357 176.300 0.026 0.000 0.992 39 D CA 1.691 55.699 54.000 0.013 0.000 0.833 39 D CB -0.400 40.439 40.800 0.064 0.000 0.954 39 D HN 0.436 nan 8.370 nan 0.000 0.455 40 F N 1.577 121.507 119.950 -0.034 0.000 2.171 40 F HA -0.117 4.417 4.527 0.012 0.000 0.300 40 F C 2.146 177.890 175.800 -0.093 0.000 1.090 40 F CA 0.975 58.981 58.000 0.010 0.000 1.293 40 F CB -0.357 38.699 39.000 0.094 0.000 1.013 40 F HN -0.124 nan 8.300 nan 0.000 0.486 41 L N -0.804 120.187 121.223 -0.386 0.000 2.083 41 L HA -0.205 4.143 4.340 0.014 0.000 0.209 41 L C 2.387 178.859 176.870 -0.663 0.000 1.083 41 L CA 0.916 55.332 54.840 -0.706 0.000 0.752 41 L CB -0.855 40.671 42.059 -0.888 0.000 0.899 41 L HN 0.012 nan 8.230 nan 0.000 0.433 42 V N 0.093 119.754 119.914 -0.422 0.000 2.407 42 V HA -0.270 3.859 4.120 0.014 0.000 0.248 42 V C 2.377 178.305 176.094 -0.278 0.000 1.055 42 V CA 1.501 63.635 62.300 -0.277 0.000 1.049 42 V CB -0.277 31.455 31.823 -0.152 0.000 0.662 42 V HN 0.347 nan 8.190 nan 0.000 0.455 43 L N -0.615 120.428 121.223 -0.301 0.000 2.056 43 L HA -0.120 4.228 4.340 0.014 0.000 0.207 43 L C 2.808 179.275 176.870 -0.672 0.000 1.078 43 L CA 1.290 55.930 54.840 -0.334 0.000 0.749 43 L CB -0.636 41.348 42.059 -0.126 0.000 0.901 43 L HN 0.231 nan 8.230 nan 0.000 0.433 44 R N 0.771 120.811 120.500 -0.767 0.000 2.081 44 R HA -0.139 4.209 4.340 0.014 0.000 0.235 44 R C 2.147 178.130 176.300 -0.528 0.000 1.131 44 R CA 1.786 57.380 56.100 -0.842 0.000 0.960 44 R CB -0.442 29.508 30.300 -0.583 0.000 0.856 44 R HN 0.339 nan 8.270 nan 0.000 0.436 45 A N -0.121 122.505 122.820 -0.323 0.000 1.930 45 A HA -0.125 4.203 4.320 0.014 0.000 0.217 45 A C 2.053 179.559 177.584 -0.131 0.000 1.175 45 A CA 2.079 54.078 52.037 -0.063 0.000 0.627 45 A CB -0.715 18.393 19.000 0.180 0.000 0.815 45 A HN 0.582 nan 8.150 nan 0.000 0.443 46 T N -2.093 112.334 114.554 -0.211 0.000 3.100 46 T HA -0.003 4.355 4.350 0.014 0.000 0.253 46 T C 1.752 176.305 174.700 -0.246 0.000 1.118 46 T CA 1.148 63.136 62.100 -0.188 0.000 1.058 46 T CB -0.440 68.341 68.868 -0.145 0.000 0.953 46 T HN 0.596 nan 8.240 nan 0.000 0.515 47 S N 2.517 117.969 115.700 -0.413 0.000 2.442 47 S HA -0.125 4.353 4.470 0.014 0.000 0.236 47 S C 1.303 175.763 174.600 -0.233 0.000 1.007 47 S CA 1.039 58.976 58.200 -0.438 0.000 0.965 47 S CB -0.545 62.066 63.200 -0.981 0.000 0.773 47 S HN 0.790 nan 8.310 nan 0.000 0.504 48 D N -0.502 119.783 120.400 -0.191 0.000 2.431 48 D HA 0.481 5.130 4.640 0.014 0.000 0.213 48 D C 0.619 176.859 176.300 -0.101 0.000 1.130 48 D CA 0.161 54.094 54.000 -0.112 0.000 0.834 48 D CB 0.295 41.044 40.800 -0.085 0.000 0.985 48 D HN 0.571 nan 8.370 nan 0.000 0.504 49 G N -0.185 108.545 108.800 -0.116 0.000 2.352 49 G HA2 0.292 4.261 3.960 0.014 0.000 0.303 49 G HA3 0.292 4.261 3.960 0.014 0.000 0.303 49 G C -3.290 171.541 174.900 -0.116 0.000 1.593 49 G CA -1.173 43.863 45.100 -0.106 0.000 0.963 49 G HN -0.145 nan 8.290 nan 0.000 0.685 50 P HA 0.282 nan 4.420 nan 0.000 0.266 50 P C -0.592 176.642 177.300 -0.110 0.000 1.195 50 P CA 0.121 63.169 63.100 -0.086 0.000 0.768 50 P CB 0.602 32.263 31.700 -0.065 0.000 0.838 51 K N 1.159 121.510 120.400 -0.082 0.000 2.375 51 K HA 0.424 4.752 4.320 0.014 0.000 0.249 51 K C 0.009 176.610 176.600 0.003 0.000 0.942 51 K CA -0.556 55.683 56.287 -0.080 0.000 0.806 51 K CB 1.645 34.142 32.500 -0.005 0.000 1.227 51 K HN 0.421 nan 8.250 nan 0.000 0.430 52 T N -1.364 113.209 114.554 0.032 0.000 2.899 52 T HA 0.234 4.593 4.350 0.014 0.000 0.295 52 T C 1.596 176.361 174.700 0.110 0.000 1.033 52 T CA -0.435 61.702 62.100 0.061 0.000 1.084 52 T CB 0.587 69.492 68.868 0.062 0.000 0.979 52 T HN 0.483 nan 8.240 nan 0.000 0.532 53 M N 1.417 121.058 119.600 0.068 0.000 2.229 53 M HA -0.024 4.465 4.480 0.014 0.000 0.264 53 M C 2.738 179.078 176.300 0.067 0.000 1.063 53 M CA 1.598 56.935 55.300 0.062 0.000 1.114 53 M CB -0.705 31.914 32.600 0.032 0.000 1.387 53 M HN 0.934 nan 8.290 nan 0.000 0.420 54 A N -0.197 122.664 122.820 0.069 0.000 1.902 54 A HA -0.228 4.100 4.320 0.014 0.000 0.217 54 A C 2.001 179.624 177.584 0.065 0.000 1.181 54 A CA 1.493 53.563 52.037 0.055 0.000 0.623 54 A CB -1.100 17.931 19.000 0.052 0.000 0.818 54 A HN 0.590 nan 8.150 nan 0.000 0.443 55 Y N 0.655 120.955 120.300 0.000 0.000 2.165 55 Y HA -0.197 4.362 4.550 0.015 0.000 0.286 55 Y C 1.933 177.841 175.900 0.013 0.000 1.155 55 Y CA 1.912 60.008 58.100 -0.007 0.000 1.164 55 Y CB -0.331 38.122 38.460 -0.012 0.000 0.978 55 Y HN 0.218 nan 8.280 nan 0.000 0.513 56 L N -0.138 121.126 121.223 0.068 0.000 2.012 56 L HA -0.257 4.092 4.340 0.014 0.000 0.210 56 L C 2.825 179.703 176.870 0.013 0.000 1.073 56 L CA 1.332 56.215 54.840 0.070 0.000 0.748 56 L CB -1.080 41.060 42.059 0.135 0.000 0.891 56 L HN 0.383 nan 8.230 nan 0.000 0.431 57 A N -0.088 122.727 122.820 -0.009 0.000 1.898 57 A HA -0.225 4.104 4.320 0.014 0.000 0.216 57 A C 2.183 179.745 177.584 -0.037 0.000 1.181 57 A CA 1.899 53.931 52.037 -0.008 0.000 0.620 57 A CB -0.651 18.345 19.000 -0.006 0.000 0.819 57 A HN 0.487 nan 8.150 nan 0.000 0.442 58 N N -0.239 118.398 118.700 -0.105 0.000 2.135 58 N HA -0.177 4.572 4.740 0.014 0.000 0.186 58 N C 1.964 177.324 175.510 -0.249 0.000 1.027 58 N CA 1.575 54.551 53.050 -0.123 0.000 0.849 58 N CB -0.291 38.120 38.487 -0.127 0.000 1.002 58 N HN 0.302 nan 8.380 nan 0.000 0.425 59 R N 0.030 120.199 120.500 -0.552 0.000 2.105 59 R HA -0.099 4.250 4.340 0.014 0.000 0.239 59 R C 0.879 176.692 176.300 -0.811 0.000 1.135 59 R CA 1.627 57.231 56.100 -0.826 0.000 0.967 59 R CB -0.750 28.691 30.300 -1.430 0.000 0.861 59 R HN 0.384 nan 8.270 nan 0.000 0.442 60 Y N -1.304 118.908 120.300 -0.147 0.000 2.524 60 Y HA 0.250 4.809 4.550 0.014 0.000 0.266 60 Y C -0.401 175.546 175.900 0.078 0.000 1.180 60 Y CA -0.686 57.385 58.100 -0.049 0.000 1.244 60 Y CB -0.150 38.254 38.460 -0.094 0.000 1.125 60 Y HN -0.051 nan 8.280 nan 0.000 0.524 61 F N 0.943 120.850 119.950 -0.072 0.000 2.773 61 F HA -0.176 4.359 4.527 0.014 0.000 0.251 61 F C -0.446 175.355 175.800 0.003 0.000 1.020 61 F CA -0.011 57.962 58.000 -0.045 0.000 0.924 61 F CB -0.936 38.031 39.000 -0.054 0.000 0.919 61 F HN -0.098 nan 8.300 nan 0.000 0.846 62 V N -0.210 119.654 119.914 -0.085 0.000 3.130 62 V HA 0.881 5.010 4.120 0.014 0.000 0.310 62 V C 0.345 176.365 176.094 -0.124 0.000 1.158 62 V CA -0.353 61.855 62.300 -0.152 0.000 1.029 62 V CB 1.496 33.291 31.823 -0.047 0.000 1.057 62 V HN 0.739 nan 8.190 nan 0.000 0.436 63 T N -0.412 114.069 114.554 -0.121 0.000 2.860 63 T HA 0.212 4.571 4.350 0.014 0.000 0.299 63 T C 0.785 175.459 174.700 -0.042 0.000 1.045 63 T CA -0.057 61.995 62.100 -0.080 0.000 1.071 63 T CB 0.908 69.733 68.868 -0.072 0.000 0.985 63 T HN 0.769 nan 8.240 nan 0.000 0.537 64 Q N 0.703 120.486 119.800 -0.028 0.000 2.224 64 Q HA -0.075 4.274 4.340 0.014 0.000 0.203 64 Q C 2.682 178.675 176.000 -0.013 0.000 0.970 64 Q CA 1.682 57.477 55.803 -0.013 0.000 0.865 64 Q CB -0.413 28.321 28.738 -0.007 0.000 0.922 64 Q HN 0.971 nan 8.270 nan 0.000 0.445 65 S N 0.178 115.868 115.700 -0.017 0.000 2.406 65 S HA 0.003 4.482 4.470 0.014 0.000 0.228 65 S C 2.109 176.700 174.600 -0.015 0.000 1.020 65 S CA 0.791 58.982 58.200 -0.014 0.000 0.965 65 S CB -0.158 63.033 63.200 -0.015 0.000 0.798 65 S HN 0.331 nan 8.310 nan 0.000 0.488 66 A N 2.329 125.136 122.820 -0.021 0.000 1.898 66 A HA 0.099 4.428 4.320 0.014 0.000 0.216 66 A C 2.201 179.776 177.584 -0.016 0.000 1.181 66 A CA 1.288 53.312 52.037 -0.020 0.000 0.620 66 A CB -0.646 18.336 19.000 -0.031 0.000 0.819 66 A HN 0.473 nan 8.150 nan 0.000 0.442 67 I N 0.149 120.710 120.570 -0.015 0.000 2.252 67 I HA -0.157 4.022 4.170 0.014 0.000 0.245 67 I C 2.481 178.594 176.117 -0.007 0.000 1.102 67 I CA 1.869 63.163 61.300 -0.010 0.000 1.385 67 I CB -1.875 36.125 38.000 0.001 0.000 1.064 67 I HN 0.237 nan 8.210 nan 0.000 0.414 68 T N 1.395 115.946 114.554 -0.005 0.000 2.720 68 T HA -0.137 4.222 4.350 0.014 0.000 0.268 68 T C 2.042 176.740 174.700 -0.004 0.000 1.037 68 T CA 1.591 63.689 62.100 -0.003 0.000 1.144 68 T CB -0.235 68.631 68.868 -0.003 0.000 0.864 68 T HN 0.453 nan 8.240 nan 0.000 0.444 69 A N 0.800 123.617 122.820 -0.005 0.000 1.902 69 A HA -0.075 4.253 4.320 0.014 0.000 0.217 69 A C 2.572 180.154 177.584 -0.002 0.000 1.181 69 A CA 2.083 54.119 52.037 -0.003 0.000 0.623 69 A CB -1.043 17.955 19.000 -0.003 0.000 0.818 69 A HN 0.453 nan 8.150 nan 0.000 0.443 70 S N -0.729 114.967 115.700 -0.007 0.000 2.368 70 S HA -0.110 4.368 4.470 0.014 0.000 0.224 70 S C 1.903 176.497 174.600 -0.009 0.000 1.029 70 S CA 1.561 59.756 58.200 -0.009 0.000 0.988 70 S CB -0.442 62.745 63.200 -0.023 0.000 0.838 70 S HN 0.277 nan 8.310 nan 0.000 0.462 71 V N 2.038 121.946 119.914 -0.010 0.000 2.358 71 V HA -0.117 4.012 4.120 0.014 0.000 0.246 71 V C 2.242 178.334 176.094 -0.004 0.000 1.047 71 V CA 2.062 64.356 62.300 -0.009 0.000 1.035 71 V CB -0.793 31.026 31.823 -0.006 0.000 0.658 71 V HN 0.434 nan 8.190 nan 0.000 0.452 72 D N -0.028 120.370 120.400 -0.002 0.000 2.123 72 D HA -0.187 4.462 4.640 0.014 0.000 0.196 72 D C 2.160 178.461 176.300 0.002 0.000 0.992 72 D CA 1.503 55.503 54.000 0.000 0.000 0.833 72 D CB -0.199 40.601 40.800 0.001 0.000 0.954 72 D HN 0.437 nan 8.370 nan 0.000 0.455 73 K N 0.500 120.902 120.400 0.004 0.000 2.002 73 K HA -0.086 4.243 4.320 0.014 0.000 0.209 73 K C 2.248 178.854 176.600 0.009 0.000 1.048 73 K CA 0.766 57.058 56.287 0.008 0.000 0.930 73 K CB -0.239 32.267 32.500 0.011 0.000 0.714 73 K HN 0.097 nan 8.250 nan 0.000 0.438 74 L N 0.958 122.185 121.223 0.007 0.000 2.079 74 L HA -0.187 4.161 4.340 0.014 0.000 0.210 74 L C 2.703 179.576 176.870 0.006 0.000 1.081 74 L CA 1.560 56.404 54.840 0.008 0.000 0.752 74 L CB -0.436 41.622 42.059 -0.002 0.000 0.896 74 L HN 0.455 nan 8.230 nan 0.000 0.433 75 E N 0.334 120.535 120.200 0.002 0.000 2.047 75 E HA -0.287 4.071 4.350 0.014 0.000 0.191 75 E C 2.039 178.642 176.600 0.004 0.000 0.987 75 E CA 1.296 57.697 56.400 0.001 0.000 0.799 75 E CB 0.125 29.824 29.700 -0.001 0.000 0.752 75 E HN 0.309 nan 8.360 nan 0.000 0.449 76 E N 0.502 120.705 120.200 0.006 0.000 2.110 76 E HA -0.150 4.209 4.350 0.014 0.000 0.193 76 E C 1.773 178.378 176.600 0.010 0.000 0.988 76 E CA 1.410 57.815 56.400 0.007 0.000 0.804 76 E CB -0.133 29.572 29.700 0.007 0.000 0.745 76 E HN 0.342 nan 8.360 nan 0.000 0.458 77 M N -1.054 118.554 119.600 0.013 0.000 2.659 77 M HA 0.144 4.633 4.480 0.014 0.000 0.243 77 M C 1.149 177.459 176.300 0.017 0.000 1.111 77 M CA 0.793 56.103 55.300 0.017 0.000 1.070 77 M CB 0.270 32.883 32.600 0.023 0.000 1.525 77 M HN 0.310 nan 8.290 nan 0.000 0.517 78 G N 0.830 109.637 108.800 0.013 0.000 2.160 78 G HA2 -0.249 3.720 3.960 0.014 0.000 0.251 78 G HA3 -0.249 3.720 3.960 0.014 0.000 0.251 78 G C 0.533 175.441 174.900 0.014 0.000 1.008 78 G CA 0.093 45.200 45.100 0.012 0.000 0.724 78 G HN 0.503 nan 8.290 nan 0.000 0.514 79 L N -1.011 120.221 121.223 0.015 0.000 2.463 79 L HA 0.382 4.730 4.340 0.014 0.000 0.219 79 L C 1.280 178.151 176.870 0.001 0.000 1.088 79 L CA 0.942 55.792 54.840 0.017 0.000 0.849 79 L CB 0.108 42.184 42.059 0.029 0.000 1.012 79 L HN 0.501 nan 8.230 nan 0.000 0.468 80 V N -2.439 117.471 119.914 -0.006 0.000 3.159 80 V HA 0.800 4.928 4.120 0.014 0.000 0.308 80 V C -0.675 175.412 176.094 -0.012 0.000 1.190 80 V CA -0.880 61.411 62.300 -0.016 0.000 1.037 80 V CB 2.109 33.916 31.823 -0.026 0.000 1.060 80 V HN -0.141 nan 8.190 nan 0.000 0.437 81 V N -0.426 119.479 119.914 -0.015 0.000 3.007 81 V HA 0.717 4.846 4.120 0.014 0.000 0.311 81 V C -0.522 175.565 176.094 -0.013 0.000 1.120 81 V CA -1.066 61.228 62.300 -0.011 0.000 0.980 81 V CB 2.097 33.914 31.823 -0.010 0.000 1.033 81 V HN 1.052 nan 8.190 nan 0.000 0.429 82 R N 1.722 122.216 120.500 -0.009 0.000 2.202 82 R HA 0.656 5.005 4.340 0.014 0.000 0.334 82 R C -0.509 175.785 176.300 -0.010 0.000 1.036 82 R CA -0.423 55.672 56.100 -0.009 0.000 0.878 82 R CB 1.701 31.997 30.300 -0.006 0.000 1.067 82 R HN 0.922 nan 8.270 nan 0.000 0.457 83 V N 1.155 121.062 119.914 -0.012 0.000 2.427 83 V HA 0.575 4.704 4.120 0.014 0.000 0.286 83 V C -0.077 176.010 176.094 -0.011 0.000 1.034 83 V CA -1.012 61.280 62.300 -0.012 0.000 0.893 83 V CB 1.574 33.387 31.823 -0.017 0.000 0.982 83 V HN 0.678 nan 8.190 nan 0.000 0.452 84 R N 2.449 122.943 120.500 -0.009 0.000 2.664 84 R HA 0.499 4.847 4.340 0.014 0.000 0.286 84 R C -0.746 175.549 176.300 -0.009 0.000 0.967 84 R CA -0.716 55.379 56.100 -0.008 0.000 0.933 84 R CB 1.644 31.940 30.300 -0.006 0.000 1.146 84 R HN 0.947 nan 8.270 nan 0.000 0.468 85 D N 1.213 121.608 120.400 -0.009 0.000 2.399 85 D HA -0.048 4.601 4.640 0.014 0.000 0.241 85 D C 1.365 177.661 176.300 -0.008 0.000 1.133 85 D CA -0.257 53.738 54.000 -0.009 0.000 0.890 85 D CB 0.964 41.759 40.800 -0.009 0.000 1.201 85 D HN 0.477 nan 8.370 nan 0.000 0.432 86 R N 3.276 123.772 120.500 -0.008 0.000 2.127 86 R HA -0.172 4.177 4.340 0.014 0.000 0.238 86 R C 0.818 177.115 176.300 -0.006 0.000 1.134 86 R CA 1.588 57.684 56.100 -0.007 0.000 0.975 86 R CB -0.647 29.649 30.300 -0.007 0.000 0.865 86 R HN 0.649 nan 8.270 nan 0.000 0.447 87 E N 0.382 120.579 120.200 -0.006 0.000 2.101 87 E HA 0.005 4.363 4.350 0.014 0.000 0.194 87 E C -0.087 176.510 176.600 -0.004 0.000 0.950 87 E CA -0.140 56.258 56.400 -0.005 0.000 0.917 87 E CB 0.016 29.713 29.700 -0.005 0.000 0.963 87 E HN 0.168 nan 8.360 nan 0.000 0.476 88 D N 1.562 121.959 120.400 -0.005 0.000 2.435 88 D HA -0.021 4.628 4.640 0.014 0.000 0.230 88 D C 0.737 177.034 176.300 -0.004 0.000 1.215 88 D CA -0.045 53.953 54.000 -0.004 0.000 0.947 88 D CB 0.347 41.145 40.800 -0.004 0.000 1.048 88 D HN 0.186 nan 8.370 nan 0.000 0.512 89 R N 2.487 122.985 120.500 -0.004 0.000 2.339 89 R HA 0.007 4.355 4.340 0.014 0.000 0.199 89 R C 1.329 177.627 176.300 -0.003 0.000 1.018 89 R CA 0.322 56.419 56.100 -0.004 0.000 1.036 89 R CB 0.077 30.375 30.300 -0.003 0.000 0.899 89 R HN 0.192 nan 8.270 nan 0.000 0.473 90 R N 1.362 121.861 120.500 -0.003 0.000 2.062 90 R HA 0.122 4.471 4.340 0.014 0.000 0.226 90 R C 0.751 177.050 176.300 -0.001 0.000 1.125 90 R CA 0.858 56.957 56.100 -0.001 0.000 0.966 90 R CB -0.111 30.189 30.300 -0.001 0.000 0.861 90 R HN 0.194 nan 8.270 nan 0.000 0.433 91 A N 2.167 124.985 122.820 -0.002 0.000 2.505 91 A HA 0.150 4.479 4.320 0.014 0.000 0.271 91 A C -0.116 177.465 177.584 -0.004 0.000 1.112 91 A CA 0.418 52.453 52.037 -0.003 0.000 0.781 91 A CB -0.406 18.591 19.000 -0.005 0.000 1.059 91 A HN 0.211 nan 8.150 nan 0.000 0.508 92 I N 3.200 123.768 120.570 -0.002 0.000 2.441 92 I HA 0.391 4.569 4.170 0.014 0.000 0.295 92 I C -0.335 175.780 176.117 -0.004 0.000 0.994 92 I CA -0.382 60.916 61.300 -0.003 0.000 1.144 92 I CB 1.683 39.683 38.000 -0.000 0.000 1.314 92 I HN 0.501 nan 8.210 nan 0.000 0.445 93 L N 6.049 127.266 121.223 -0.010 0.000 2.342 93 L HA 0.547 4.896 4.340 0.014 0.000 0.271 93 L C -0.781 176.080 176.870 -0.016 0.000 1.008 93 L CA -1.011 53.820 54.840 -0.016 0.000 0.818 93 L CB 2.278 44.320 42.059 -0.028 0.000 1.296 93 L HN 0.349 nan 8.230 nan 0.000 0.427 94 I N 2.218 122.778 120.570 -0.016 0.000 2.312 94 I HA 0.309 4.488 4.170 0.014 0.000 0.290 94 I C 0.019 176.114 176.117 -0.036 0.000 1.008 94 I CA -0.127 61.161 61.300 -0.020 0.000 1.226 94 I CB 1.188 39.181 38.000 -0.012 0.000 1.371 94 I HN 0.666 nan 8.210 nan 0.000 0.468 95 E N 6.299 126.478 120.200 -0.036 0.000 2.183 95 E HA 0.435 4.794 4.350 0.014 0.000 0.271 95 E C -0.833 175.739 176.600 -0.046 0.000 0.919 95 E CA -0.767 55.606 56.400 -0.045 0.000 0.781 95 E CB 2.459 32.137 29.700 -0.036 0.000 1.140 95 E HN 0.563 nan 8.360 nan 0.000 0.402 96 I N 3.267 123.800 120.570 -0.062 0.000 2.779 96 I HA 0.101 4.279 4.170 0.014 0.000 0.285 96 I C 0.352 176.449 176.117 -0.033 0.000 1.134 96 I CA 0.108 61.373 61.300 -0.059 0.000 1.398 96 I CB 0.927 38.869 38.000 -0.097 0.000 1.404 96 I HN 0.662 nan 8.210 nan 0.000 0.587 97 T N 1.559 116.103 114.554 -0.016 0.000 2.936 97 T HA 0.239 4.598 4.350 0.014 0.000 0.282 97 T C 0.810 175.516 174.700 0.010 0.000 1.003 97 T CA -0.567 61.531 62.100 -0.002 0.000 1.005 97 T CB 1.533 70.404 68.868 0.004 0.000 1.097 97 T HN 0.766 nan 8.240 nan 0.000 0.532 98 E N 0.247 120.455 120.200 0.014 0.000 2.085 98 E HA -0.238 4.121 4.350 0.014 0.000 0.194 98 E C 1.868 178.489 176.600 0.036 0.000 0.994 98 E CA 1.330 57.744 56.400 0.024 0.000 0.801 98 E CB -0.084 29.627 29.700 0.019 0.000 0.743 98 E HN 0.607 nan 8.360 nan 0.000 0.453 99 K N 0.184 120.603 120.400 0.031 0.000 2.057 99 K HA -0.074 4.255 4.320 0.014 0.000 0.207 99 K C 1.933 178.566 176.600 0.055 0.000 1.049 99 K CA 1.619 57.930 56.287 0.039 0.000 0.931 99 K CB -0.861 31.657 32.500 0.030 0.000 0.714 99 K HN 0.238 nan 8.250 nan 0.000 0.440 100 G N 0.711 109.539 108.800 0.047 0.000 2.440 100 G HA2 -0.227 3.742 3.960 0.014 0.000 0.218 100 G HA3 -0.227 3.742 3.960 0.014 0.000 0.218 100 G C 1.522 176.488 174.900 0.109 0.000 1.154 100 G CA 0.996 46.132 45.100 0.060 0.000 0.767 100 G HN 0.301 nan 8.290 nan 0.000 0.552 101 L N 0.069 121.351 121.223 0.097 0.000 2.093 101 L HA -0.046 4.303 4.340 0.014 0.000 0.208 101 L C 2.800 179.787 176.870 0.195 0.000 1.085 101 L CA 1.480 56.420 54.840 0.166 0.000 0.755 101 L CB -0.318 41.805 42.059 0.107 0.000 0.904 101 L HN 0.401 nan 8.230 nan 0.000 0.435 102 E N -0.247 120.025 120.200 0.120 0.000 2.051 102 E HA -0.214 4.145 4.350 0.014 0.000 0.192 102 E C 1.915 178.574 176.600 0.098 0.000 0.991 102 E CA 1.910 58.364 56.400 0.090 0.000 0.799 102 E CB 0.085 29.822 29.700 0.061 0.000 0.748 102 E HN 0.387 nan 8.360 nan 0.000 0.449 103 T N 0.786 115.412 114.554 0.119 0.000 2.777 103 T HA -0.138 4.221 4.350 0.014 0.000 0.266 103 T C 1.388 176.204 174.700 0.193 0.000 1.040 103 T CA 1.163 63.340 62.100 0.128 0.000 1.141 103 T CB -0.473 68.469 68.868 0.125 0.000 0.868 103 T HN 0.270 nan 8.240 nan 0.000 0.444 104 F N 2.732 122.742 119.950 0.098 0.000 2.095 104 F HA -0.141 4.389 4.527 0.006 0.000 0.298 104 F C 1.858 177.767 175.800 0.182 0.000 1.104 104 F CA 1.282 59.367 58.000 0.142 0.000 1.232 104 F CB -0.916 38.100 39.000 0.028 0.000 0.987 104 F HN 0.156 nan 8.300 nan 0.000 0.475 105 N N 0.077 118.701 118.700 -0.127 0.000 2.149 105 N HA -0.211 4.538 4.740 0.014 0.000 0.188 105 N C 1.764 177.182 175.510 -0.153 0.000 1.019 105 N CA 1.430 54.342 53.050 -0.231 0.000 0.857 105 N CB -0.169 38.297 38.487 -0.036 0.000 0.997 105 N HN 0.358 nan 8.380 nan 0.000 0.426 106 K N 0.189 120.559 120.400 -0.051 0.000 2.097 106 K HA -0.057 4.272 4.320 0.014 0.000 0.205 106 K C 2.219 178.785 176.600 -0.057 0.000 1.050 106 K CA 1.066 57.333 56.287 -0.033 0.000 0.938 106 K CB -0.175 32.327 32.500 0.004 0.000 0.718 106 K HN 0.217 nan 8.250 nan 0.000 0.442 107 G N 1.722 110.508 108.800 -0.023 0.000 2.418 107 G HA2 -0.212 3.756 3.960 0.014 0.000 0.217 107 G HA3 -0.212 3.756 3.960 0.014 0.000 0.217 107 G C 1.432 176.208 174.900 -0.208 0.000 1.158 107 G CA 0.372 45.407 45.100 -0.109 0.000 0.771 107 G HN 0.064 nan 8.290 nan 0.000 0.545 108 I N 1.173 121.665 120.570 -0.130 0.000 2.208 108 I HA -0.087 4.092 4.170 0.014 0.000 0.245 108 I C 2.575 178.678 176.117 -0.023 0.000 1.097 108 I CA 1.088 62.331 61.300 -0.094 0.000 1.363 108 I CB -0.674 37.140 38.000 -0.311 0.000 1.051 108 I HN 0.184 nan 8.210 nan 0.000 0.413 109 E N 0.357 120.520 120.200 -0.062 0.000 2.150 109 E HA -0.106 4.253 4.350 0.014 0.000 0.193 109 E C 2.354 178.933 176.600 -0.036 0.000 0.985 109 E CA 0.814 57.194 56.400 -0.034 0.000 0.814 109 E CB -0.090 29.586 29.700 -0.040 0.000 0.752 109 E HN 0.504 nan 8.360 nan 0.000 0.466 110 I N -0.096 120.435 120.570 -0.065 0.000 2.252 110 I HA -0.270 3.909 4.170 0.014 0.000 0.245 110 I C 2.369 178.442 176.117 -0.072 0.000 1.102 110 I CA 0.913 62.163 61.300 -0.084 0.000 1.385 110 I CB -0.276 37.650 38.000 -0.125 0.000 1.064 110 I HN 0.051 nan 8.210 nan 0.000 0.414 111 Y N 1.795 121.976 120.300 -0.198 0.000 2.145 111 Y HA -0.293 4.265 4.550 0.014 0.000 0.286 111 Y C 2.652 178.514 175.900 -0.064 0.000 1.145 111 Y CA 1.844 59.858 58.100 -0.143 0.000 1.148 111 Y CB -0.132 38.262 38.460 -0.109 0.000 0.981 111 Y HN -0.040 nan 8.280 nan 0.000 0.507 112 K N 0.459 120.921 120.400 0.104 0.000 2.032 112 K HA -0.269 4.059 4.320 0.014 0.000 0.209 112 K C 2.332 178.909 176.600 -0.037 0.000 1.048 112 K CA 1.908 58.224 56.287 0.048 0.000 0.927 112 K CB -0.236 32.298 32.500 0.057 0.000 0.712 112 K HN 0.251 nan 8.250 nan 0.000 0.441 113 K N 0.549 120.920 120.400 -0.048 0.000 2.032 113 K HA -0.191 4.138 4.320 0.014 0.000 0.209 113 K C 2.178 178.721 176.600 -0.095 0.000 1.048 113 K CA 1.459 57.709 56.287 -0.062 0.000 0.927 113 K CB -0.209 32.257 32.500 -0.057 0.000 0.712 113 K HN 0.116 nan 8.250 nan 0.000 0.441 114 L N 1.010 122.148 121.223 -0.141 0.000 2.046 114 L HA -0.078 4.271 4.340 0.014 0.000 0.208 114 L C 2.209 178.962 176.870 -0.196 0.000 1.077 114 L CA 2.065 56.798 54.840 -0.178 0.000 0.747 114 L CB -0.706 41.211 42.059 -0.237 0.000 0.896 114 L HN 0.268 nan 8.230 nan 0.000 0.432 115 A N -0.508 122.167 122.820 -0.243 0.000 1.933 115 A HA -0.204 4.125 4.320 0.014 0.000 0.218 115 A C 2.079 179.602 177.584 -0.102 0.000 1.175 115 A CA 1.766 53.683 52.037 -0.201 0.000 0.628 115 A CB -0.732 18.152 19.000 -0.194 0.000 0.814 115 A HN 0.602 nan 8.150 nan 0.000 0.444 116 N N 0.065 118.719 118.700 -0.077 0.000 2.084 116 N HA -0.140 4.609 4.740 0.014 0.000 0.190 116 N C 1.662 177.142 175.510 -0.050 0.000 1.030 116 N CA 1.590 54.612 53.050 -0.047 0.000 0.849 116 N CB -0.473 37.993 38.487 -0.035 0.000 1.012 116 N HN 0.669 nan 8.380 nan 0.000 0.423 117 E N 0.442 120.604 120.200 -0.063 0.000 2.023 117 E HA -0.165 4.194 4.350 0.014 0.000 0.196 117 E C 2.069 178.635 176.600 -0.056 0.000 1.003 117 E CA 1.855 58.220 56.400 -0.058 0.000 0.809 117 E CB -0.209 29.450 29.700 -0.068 0.000 0.755 117 E HN 0.313 nan 8.360 nan 0.000 0.449 118 V N 0.042 119.912 119.914 -0.072 0.000 2.490 118 V HA -0.162 3.966 4.120 0.014 0.000 0.250 118 V C 2.147 178.214 176.094 -0.045 0.000 1.061 118 V CA 2.031 64.293 62.300 -0.064 0.000 1.064 118 V CB -1.174 30.599 31.823 -0.084 0.000 0.670 118 V HN 0.349 nan 8.190 nan 0.000 0.461 119 T N -2.992 111.537 114.554 -0.042 0.000 3.188 119 T HA 0.354 4.713 4.350 0.014 0.000 0.250 119 T C 1.733 176.422 174.700 -0.019 0.000 1.077 119 T CA 0.472 62.557 62.100 -0.024 0.000 0.967 119 T CB 0.084 68.941 68.868 -0.018 0.000 1.006 119 T HN 0.600 nan 8.240 nan 0.000 0.552 120 G N 2.467 111.252 108.800 -0.024 0.000 2.529 120 G HA2 -0.247 3.722 3.960 0.014 0.000 0.219 120 G HA3 -0.247 3.722 3.960 0.014 0.000 0.219 120 G C 1.219 176.111 174.900 -0.013 0.000 1.177 120 G CA 0.983 46.071 45.100 -0.019 0.000 0.773 120 G HN 0.536 nan 8.290 nan 0.000 0.573 121 D N 0.394 120.786 120.400 -0.013 0.000 2.389 121 D HA -0.021 4.628 4.640 0.014 0.000 0.221 121 D C 0.962 177.259 176.300 -0.006 0.000 0.974 121 D CA 0.512 54.507 54.000 -0.009 0.000 0.923 121 D CB 0.061 40.856 40.800 -0.009 0.000 0.892 121 D HN 0.262 nan 8.370 nan 0.000 0.518 122 L N 0.690 121.910 121.223 -0.005 0.000 2.325 122 L HA 0.222 4.571 4.340 0.014 0.000 0.278 122 L C 0.886 177.756 176.870 -0.000 0.000 1.023 122 L CA -0.728 54.112 54.840 -0.001 0.000 0.811 122 L CB 1.795 43.855 42.059 0.001 0.000 1.249 122 L HN -0.152 nan 8.230 nan 0.000 0.431 123 S N 0.289 115.990 115.700 0.002 0.000 2.669 123 S HA 0.229 4.708 4.470 0.014 0.000 0.270 123 S C 0.785 175.389 174.600 0.006 0.000 1.225 123 S CA -0.748 57.454 58.200 0.003 0.000 0.991 123 S CB 1.553 64.755 63.200 0.003 0.000 0.987 123 S HN 0.580 nan 8.310 nan 0.000 0.552 124 E N 1.166 121.370 120.200 0.006 0.000 2.097 124 E HA -0.169 4.190 4.350 0.014 0.000 0.196 124 E C 1.431 178.037 176.600 0.011 0.000 1.000 124 E CA 1.500 57.906 56.400 0.010 0.000 0.804 124 E CB -0.486 29.220 29.700 0.010 0.000 0.740 124 E HN 0.679 nan 8.360 nan 0.000 0.454 125 D N 0.765 121.170 120.400 0.009 0.000 2.084 125 D HA -0.143 4.506 4.640 0.014 0.000 0.194 125 D C 1.900 178.207 176.300 0.010 0.000 0.990 125 D CA 0.930 54.936 54.000 0.009 0.000 0.826 125 D CB -0.208 40.597 40.800 0.008 0.000 0.971 125 D HN 0.343 nan 8.370 nan 0.000 0.453 126 E N 0.558 120.763 120.200 0.009 0.000 2.070 126 E HA -0.144 4.214 4.350 0.014 0.000 0.197 126 E C 2.388 178.995 176.600 0.012 0.000 1.004 126 E CA 0.790 57.195 56.400 0.009 0.000 0.805 126 E CB -0.051 29.653 29.700 0.007 0.000 0.744 126 E HN 0.058 nan 8.360 nan 0.000 0.451 127 V N 1.610 121.532 119.914 0.013 0.000 2.282 127 V HA -0.291 3.837 4.120 0.014 0.000 0.249 127 V C 2.280 178.386 176.094 0.021 0.000 1.057 127 V CA 1.759 64.069 62.300 0.017 0.000 1.032 127 V CB -0.459 31.374 31.823 0.017 0.000 0.645 127 V HN 0.288 nan 8.190 nan 0.000 0.447 128 I N -0.872 119.709 120.570 0.019 0.000 2.315 128 I HA -0.218 3.961 4.170 0.014 0.000 0.248 128 I C 2.375 178.504 176.117 0.019 0.000 1.117 128 I CA 1.129 62.442 61.300 0.021 0.000 1.404 128 I CB -0.311 37.700 38.000 0.018 0.000 1.071 128 I HN 0.310 nan 8.210 nan 0.000 0.419 129 L N 0.645 121.878 121.223 0.016 0.000 1.994 129 L HA -0.174 4.174 4.340 0.014 0.000 0.208 129 L C 2.460 179.340 176.870 0.016 0.000 1.071 129 L CA 1.864 56.712 54.840 0.014 0.000 0.745 129 L CB -0.537 41.529 42.059 0.012 0.000 0.892 129 L HN -0.035 nan 8.230 nan 0.000 0.431 130 V N -0.451 119.473 119.914 0.018 0.000 2.332 130 V HA -0.290 3.839 4.120 0.014 0.000 0.248 130 V C 2.502 178.611 176.094 0.025 0.000 1.055 130 V CA 1.772 64.084 62.300 0.020 0.000 1.038 130 V CB -0.804 31.032 31.823 0.021 0.000 0.651 130 V HN 0.519 nan 8.190 nan 0.000 0.450 131 L N 0.659 121.899 121.223 0.028 0.000 2.017 131 L HA -0.204 4.145 4.340 0.014 0.000 0.208 131 L C 2.311 179.198 176.870 0.029 0.000 1.073 131 L CA 2.443 57.304 54.840 0.034 0.000 0.745 131 L CB -0.974 41.108 42.059 0.038 0.000 0.894 131 L HN 0.451 nan 8.230 nan 0.000 0.432 132 D N -0.781 119.633 120.400 0.024 0.000 2.123 132 D HA -0.220 4.429 4.640 0.014 0.000 0.196 132 D C 1.796 178.107 176.300 0.017 0.000 0.992 132 D CA 1.221 55.233 54.000 0.020 0.000 0.833 132 D CB 0.215 41.025 40.800 0.017 0.000 0.954 132 D HN 0.375 nan 8.370 nan 0.000 0.455 133 K N 0.872 121.282 120.400 0.017 0.000 1.973 133 K HA -0.088 4.240 4.320 0.014 0.000 0.210 133 K C 2.531 179.140 176.600 0.015 0.000 1.045 133 K CA 0.960 57.256 56.287 0.014 0.000 0.937 133 K CB -0.859 31.649 32.500 0.013 0.000 0.721 133 K HN 0.432 nan 8.250 nan 0.000 0.438 134 I N -0.535 120.047 120.570 0.019 0.000 2.700 134 I HA -0.166 4.013 4.170 0.014 0.000 0.261 134 I C 2.388 178.517 176.117 0.020 0.000 1.219 134 I CA 1.366 62.679 61.300 0.021 0.000 1.463 134 I CB -0.286 37.731 38.000 0.029 0.000 1.092 134 I HN -0.038 nan 8.210 nan 0.000 0.452 135 S N 1.631 117.344 115.700 0.022 0.000 2.402 135 S HA -0.136 4.343 4.470 0.014 0.000 0.229 135 S C 1.979 176.586 174.600 0.012 0.000 1.021 135 S CA 1.298 59.511 58.200 0.020 0.000 0.974 135 S CB -0.201 63.013 63.200 0.023 0.000 0.800 135 S HN 0.604 nan 8.310 nan 0.000 0.484 136 K N 0.460 120.865 120.400 0.009 0.000 2.155 136 K HA 0.139 4.467 4.320 0.014 0.000 0.203 136 K C 1.955 178.554 176.600 -0.001 0.000 1.052 136 K CA 1.267 57.556 56.287 0.004 0.000 0.948 136 K CB -0.221 32.281 32.500 0.004 0.000 0.728 136 K HN 0.417 nan 8.250 nan 0.000 0.448 137 I N 0.999 121.570 120.570 0.001 0.000 2.179 137 I HA -0.265 3.914 4.170 0.014 0.000 0.242 137 I C 2.309 178.420 176.117 -0.010 0.000 1.088 137 I CA 0.732 62.029 61.300 -0.004 0.000 1.357 137 I CB -0.220 37.780 38.000 0.000 0.000 1.051 137 I HN 0.110 nan 8.210 nan 0.000 0.409 138 L N 1.338 122.558 121.223 -0.006 0.000 2.046 138 L HA -0.227 4.122 4.340 0.014 0.000 0.208 138 L C 2.463 179.321 176.870 -0.021 0.000 1.077 138 L CA 1.925 56.757 54.840 -0.014 0.000 0.747 138 L CB -0.765 41.293 42.059 -0.001 0.000 0.896 138 L HN 0.108 nan 8.230 nan 0.000 0.432 139 K N -1.157 119.235 120.400 -0.013 0.000 2.063 139 K HA -0.196 4.133 4.320 0.014 0.000 0.208 139 K C 2.198 178.785 176.600 -0.022 0.000 1.048 139 K CA 1.170 57.447 56.287 -0.015 0.000 0.928 139 K CB -0.000 32.495 32.500 -0.008 0.000 0.713 139 K HN 0.215 nan 8.250 nan 0.000 0.442 140 R N 0.655 121.143 120.500 -0.020 0.000 2.062 140 R HA -0.089 4.260 4.340 0.014 0.000 0.229 140 R C 2.328 178.608 176.300 -0.034 0.000 1.128 140 R CA 0.944 57.030 56.100 -0.023 0.000 0.960 140 R CB -1.033 29.256 30.300 -0.018 0.000 0.855 140 R HN 0.307 nan 8.270 nan 0.000 0.432 141 I N 2.113 122.659 120.570 -0.040 0.000 2.286 141 I HA -0.199 3.980 4.170 0.014 0.000 0.248 141 I C 1.733 177.808 176.117 -0.069 0.000 1.115 141 I CA 1.585 62.851 61.300 -0.056 0.000 1.392 141 I CB -0.257 37.705 38.000 -0.063 0.000 1.065 141 I HN 0.165 nan 8.210 nan 0.000 0.418 142 E N 0.183 120.345 120.200 -0.065 0.000 2.110 142 E HA -0.232 4.127 4.350 0.014 0.000 0.193 142 E C 2.001 178.565 176.600 -0.061 0.000 0.988 142 E CA 1.407 57.763 56.400 -0.073 0.000 0.804 142 E CB -0.182 29.480 29.700 -0.063 0.000 0.745 142 E HN 0.659 nan 8.360 nan 0.000 0.458 143 E N 0.434 120.606 120.200 -0.046 0.000 2.150 143 E HA -0.111 4.247 4.350 0.014 0.000 0.193 143 E C 2.111 178.687 176.600 -0.041 0.000 0.985 143 E CA 0.643 57.020 56.400 -0.038 0.000 0.814 143 E CB 0.046 29.729 29.700 -0.028 0.000 0.752 143 E HN 0.293 nan 8.360 nan 0.000 0.466 144 I N 0.894 121.437 120.570 -0.046 0.000 2.339 144 I HA -0.184 3.995 4.170 0.014 0.000 0.245 144 I C 2.601 178.683 176.117 -0.059 0.000 1.096 144 I CA 0.935 62.207 61.300 -0.046 0.000 1.408 144 I CB -0.215 37.758 38.000 -0.045 0.000 1.092 144 I HN 0.078 nan 8.210 nan 0.000 0.423 145 S N -0.383 115.269 115.700 -0.080 0.000 2.447 145 S HA -0.031 4.448 4.470 0.014 0.000 0.233 145 S C 0.902 175.445 174.600 -0.095 0.000 1.006 145 S CA 0.475 58.613 58.200 -0.104 0.000 0.957 145 S CB -0.117 62.991 63.200 -0.154 0.000 0.773 145 S HN 0.459 nan 8.310 nan 0.000 0.507 146 Q N 0.000 119.753 119.800 -0.078 0.000 2.315 146 Q HA 0.000 4.349 4.340 0.014 0.000 0.214 146 Q CA 0.000 55.765 55.803 -0.063 0.000 1.022 146 Q CB 0.000 28.694 28.738 -0.073 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481