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 3fg9_1_F DATA FIRST_RESID 2 DATA SEQUENCE ENQKXQEPLV YRRILLTVDE DDNTSSERAF RYATTLAHDY DVPLGICSVL DATA SEQUENCE ESXXXXXXXX XXXSKIQAKR KHVEDVVAEY VQLAEQRGVN QVEPLVYEGG DATA SEQUENCE DVDDVILEQV IPEFKPDLLV TGADTEFPHS KIAGAIGPRL ARKAPISVIV DATA SEQUENCE VR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.596 176.600 -0.007 0.000 1.382 2 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 2 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 3 N N 0.780 119.476 118.700 -0.006 0.000 2.021 3 N HA -0.283 4.457 4.740 0.000 0.000 0.198 3 N C 1.719 177.224 175.510 -0.008 0.000 1.041 3 N CA 2.292 55.338 53.050 -0.006 0.000 0.862 3 N CB -0.170 38.314 38.487 -0.005 0.000 1.048 3 N HN 0.386 nan 8.380 nan 0.000 0.427 4 Q N 0.850 120.645 119.800 -0.008 0.000 2.084 4 Q HA -0.103 4.238 4.340 0.000 0.000 0.202 4 Q C 0.802 176.794 176.000 -0.013 0.000 0.978 4 Q CA 1.058 56.855 55.803 -0.010 0.000 0.844 4 Q CB 0.050 28.783 28.738 -0.009 0.000 0.898 4 Q HN 0.230 nan 8.270 nan 0.000 0.426 8 E N 3.591 123.775 120.200 -0.027 0.000 2.417 8 E HA 0.205 4.555 4.350 0.000 0.000 0.261 8 E C -2.015 174.558 176.600 -0.046 0.000 1.000 8 E CA -1.275 55.105 56.400 -0.034 0.000 0.919 8 E CB 0.681 30.358 29.700 -0.039 0.000 0.955 8 E HN -0.116 nan 8.360 nan 0.000 0.455 9 P HA 0.043 nan 4.420 nan 0.000 0.269 9 P C -1.094 176.142 177.300 -0.107 0.000 1.217 9 P CA 0.009 63.072 63.100 -0.060 0.000 0.783 9 P CB 0.405 32.080 31.700 -0.041 0.000 0.898 10 L N 1.911 123.042 121.223 -0.154 0.000 2.376 10 L HA 0.549 4.889 4.340 0.000 0.000 0.275 10 L C -1.473 175.180 176.870 -0.361 0.000 0.987 10 L CA -0.703 53.986 54.840 -0.253 0.000 0.828 10 L CB 1.484 43.380 42.059 -0.272 0.000 1.249 10 L HN 0.027 nan 8.230 nan 0.000 0.409 11 V N 4.604 124.275 119.914 -0.406 0.000 2.531 11 V HA 0.366 4.486 4.120 0.000 0.000 0.301 11 V C -0.831 175.006 176.094 -0.427 0.000 1.034 11 V CA -0.584 61.407 62.300 -0.514 0.000 0.865 11 V CB 1.729 33.254 31.823 -0.497 0.000 0.995 11 V HN 0.496 nan 8.190 nan 0.000 0.424 12 Y N 4.720 124.884 120.300 -0.226 0.000 2.425 12 Y HA 0.276 4.826 4.550 0.000 0.000 0.331 12 Y C 1.522 177.357 175.900 -0.107 0.000 1.157 12 Y CA -0.170 57.857 58.100 -0.121 0.000 1.372 12 Y CB 0.715 39.133 38.460 -0.071 0.000 1.253 12 Y HN 0.489 nan 8.280 nan 0.000 0.536 13 R N 1.934 122.488 120.500 0.090 0.000 2.237 13 R HA 0.211 4.551 4.340 0.000 0.000 0.195 13 R C -0.193 176.123 176.300 0.027 0.000 0.956 13 R CA 0.291 56.407 56.100 0.025 0.000 1.029 13 R CB 0.217 30.511 30.300 -0.010 0.000 0.972 13 R HN 0.629 nan 8.270 nan 0.000 0.493 14 R N 0.823 121.352 120.500 0.048 0.000 2.512 14 R HA 0.388 4.728 4.340 0.000 0.000 0.291 14 R C -1.045 175.333 176.300 0.130 0.000 1.097 14 R CA -0.533 55.581 56.100 0.024 0.000 0.940 14 R CB 1.877 32.082 30.300 -0.158 0.000 1.198 14 R HN -0.143 nan 8.270 nan 0.000 0.429 15 I N 4.106 124.801 120.570 0.209 0.000 2.354 15 I HA 0.331 4.501 4.170 0.000 0.000 0.292 15 I C -0.410 175.838 176.117 0.218 0.000 0.989 15 I CA -1.064 60.327 61.300 0.151 0.000 1.188 15 I CB 1.417 39.453 38.000 0.060 0.000 1.342 15 I HN 0.449 nan 8.210 nan 0.000 0.457 16 L N 7.824 129.120 121.223 0.122 0.000 2.298 16 L HA 0.532 4.872 4.340 0.000 0.000 0.284 16 L C -1.036 175.806 176.870 -0.046 0.000 1.013 16 L CA -0.515 54.321 54.840 -0.007 0.000 0.824 16 L CB 1.380 43.454 42.059 0.024 0.000 1.221 16 L HN 0.493 nan 8.230 nan 0.000 0.418 17 L N 4.951 126.124 121.223 -0.083 0.000 2.264 17 L HA 0.602 4.942 4.340 0.000 0.000 0.289 17 L C -0.298 176.514 176.870 -0.096 0.000 1.044 17 L CA 0.430 55.227 54.840 -0.072 0.000 0.807 17 L CB 1.407 43.424 42.059 -0.071 0.000 1.192 17 L HN 0.698 nan 8.230 nan 0.000 0.425 18 T N 5.447 119.965 114.554 -0.060 0.000 2.767 18 T HA 0.628 4.978 4.350 0.000 0.000 0.284 18 T C -0.439 174.243 174.700 -0.030 0.000 0.973 18 T CA -0.333 61.755 62.100 -0.019 0.000 0.996 18 T CB 1.152 70.041 68.868 0.035 0.000 0.927 18 T HN 0.588 nan 8.240 nan 0.000 0.456 19 V N 0.885 120.787 119.914 -0.021 0.000 2.914 19 V HA 0.898 5.018 4.120 0.000 0.000 0.314 19 V C -0.772 175.344 176.094 0.036 0.000 1.084 19 V CA -1.227 61.025 62.300 -0.080 0.000 0.963 19 V CB 2.153 33.783 31.823 -0.321 0.000 1.025 19 V HN 0.828 nan 8.190 nan 0.000 0.432 20 D N 1.287 121.631 120.400 -0.093 0.000 2.627 20 D HA 0.387 5.028 4.640 0.000 0.000 0.259 20 D C 0.392 176.686 176.300 -0.011 0.000 1.164 20 D CA -0.521 53.368 54.000 -0.186 0.000 1.087 20 D CB 1.004 41.467 40.800 -0.562 0.000 1.217 20 D HN 0.595 nan 8.370 nan 0.000 0.630 21 E N -1.019 119.172 120.200 -0.015 0.000 2.489 21 E HA 0.105 4.455 4.350 0.000 0.000 0.193 21 E C -0.508 176.118 176.600 0.044 0.000 1.057 21 E CA -0.010 56.416 56.400 0.043 0.000 0.866 21 E CB 0.131 29.921 29.700 0.150 0.000 0.916 21 E HN 0.306 nan 8.360 nan 0.000 0.500 22 D N 1.077 121.481 120.400 0.006 0.000 2.253 22 D HA 0.164 4.804 4.640 0.000 0.000 0.249 22 D C -0.439 175.868 176.300 0.012 0.000 1.049 22 D CA -0.108 53.893 54.000 0.001 0.000 0.929 22 D CB 1.058 41.840 40.800 -0.029 0.000 1.176 22 D HN -0.122 nan 8.370 nan 0.000 0.437 23 D N 0.547 120.949 120.400 0.003 0.000 2.256 23 D HA 0.466 5.106 4.640 0.000 0.000 0.246 23 D C -0.268 176.034 176.300 0.003 0.000 1.042 23 D CA -0.444 53.557 54.000 0.002 0.000 0.841 23 D CB 1.328 42.117 40.800 -0.018 0.000 1.223 23 D HN 0.420 nan 8.370 nan 0.000 0.470 24 N N -2.288 116.420 118.700 0.013 0.000 3.348 24 N HA 0.087 4.828 4.740 0.000 0.000 0.233 24 N C 0.515 176.039 175.510 0.024 0.000 1.440 24 N CA -0.725 52.331 53.050 0.011 0.000 0.887 24 N CB 0.273 38.762 38.487 0.004 0.000 1.410 24 N HN 0.095 nan 8.380 nan 0.000 0.502 25 T N -2.859 111.707 114.554 0.020 0.000 2.833 25 T HA -0.196 4.155 4.350 0.000 0.000 0.269 25 T C 1.679 176.403 174.700 0.039 0.000 1.054 25 T CA 1.817 63.934 62.100 0.030 0.000 1.135 25 T CB -0.820 68.061 68.868 0.022 0.000 0.869 25 T HN 0.672 nan 8.240 nan 0.000 0.466 26 S N 1.704 117.420 115.700 0.028 0.000 2.383 26 S HA -0.104 4.366 4.470 0.000 0.000 0.227 26 S C 2.316 176.947 174.600 0.052 0.000 1.026 26 S CA 1.213 59.430 58.200 0.028 0.000 0.981 26 S CB -0.992 62.212 63.200 0.007 0.000 0.818 26 S HN 0.488 nan 8.310 nan 0.000 0.472 27 S N 1.666 117.402 115.700 0.060 0.000 2.356 27 S HA -0.126 4.344 4.470 0.000 0.000 0.223 27 S C 1.960 176.663 174.600 0.171 0.000 1.032 27 S CA 1.380 59.640 58.200 0.101 0.000 1.005 27 S CB -0.523 62.740 63.200 0.104 0.000 0.867 27 S HN 0.754 nan 8.310 nan 0.000 0.449 28 E N 1.248 121.535 120.200 0.144 0.000 2.051 28 E HA -0.180 4.170 4.350 0.000 0.000 0.192 28 E C 2.167 178.898 176.600 0.220 0.000 0.991 28 E CA 0.941 57.450 56.400 0.181 0.000 0.799 28 E CB -0.063 29.702 29.700 0.109 0.000 0.748 28 E HN 0.398 nan 8.360 nan 0.000 0.449 29 R N 0.035 120.622 120.500 0.146 0.000 2.092 29 R HA -0.050 4.290 4.340 0.000 0.000 0.231 29 R C 2.447 178.841 176.300 0.156 0.000 1.119 29 R CA 1.002 57.181 56.100 0.131 0.000 0.970 29 R CB -0.254 30.093 30.300 0.077 0.000 0.864 29 R HN 0.182 nan 8.270 nan 0.000 0.440 30 A N 0.892 123.799 122.820 0.146 0.000 1.902 30 A HA -0.191 4.129 4.320 0.000 0.000 0.217 30 A C 1.941 179.636 177.584 0.185 0.000 1.181 30 A CA 1.078 53.200 52.037 0.142 0.000 0.623 30 A CB -0.613 18.438 19.000 0.086 0.000 0.818 30 A HN 0.363 nan 8.150 nan 0.000 0.443 31 F N 0.777 120.773 119.950 0.076 0.000 2.102 31 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 31 F C 2.357 178.213 175.800 0.093 0.000 1.105 31 F CA 1.972 60.021 58.000 0.081 0.000 1.239 31 F CB -0.260 38.850 39.000 0.183 0.000 0.991 31 F HN 0.116 nan 8.300 nan 0.000 0.474 32 R N -1.370 119.183 120.500 0.088 0.000 2.081 32 R HA -0.214 4.126 4.340 0.000 0.000 0.235 32 R C 2.192 178.469 176.300 -0.039 0.000 1.131 32 R CA 1.824 57.910 56.100 -0.022 0.000 0.960 32 R CB -0.987 29.380 30.300 0.111 0.000 0.856 32 R HN 0.486 nan 8.270 nan 0.000 0.436 33 Y N 1.101 121.370 120.300 -0.052 0.000 2.163 33 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 33 Y C 2.254 178.118 175.900 -0.059 0.000 1.136 33 Y CA 1.338 59.418 58.100 -0.033 0.000 1.147 33 Y CB -0.433 38.023 38.460 -0.007 0.000 0.987 33 Y HN 0.031 nan 8.280 nan 0.000 0.509 34 A N -0.299 122.430 122.820 -0.153 0.000 1.902 34 A HA -0.197 4.123 4.320 0.000 0.000 0.217 34 A C 2.283 179.693 177.584 -0.290 0.000 1.181 34 A CA 2.604 54.493 52.037 -0.245 0.000 0.623 34 A CB -1.542 17.395 19.000 -0.105 0.000 0.818 34 A HN 0.631 nan 8.150 nan 0.000 0.443 35 T N -3.879 110.447 114.554 -0.380 0.000 2.942 35 T HA -0.077 4.274 4.350 0.000 0.000 0.265 35 T C 1.780 176.363 174.700 -0.195 0.000 1.062 35 T CA 1.821 63.717 62.100 -0.340 0.000 1.139 35 T CB -0.783 67.729 68.868 -0.593 0.000 0.883 35 T HN 0.283 nan 8.240 nan 0.000 0.468 36 T N 2.109 116.540 114.554 -0.204 0.000 2.746 36 T HA 0.110 4.461 4.350 0.000 0.000 0.267 36 T C 1.792 176.449 174.700 -0.072 0.000 1.039 36 T CA 1.133 63.162 62.100 -0.118 0.000 1.142 36 T CB -0.491 68.320 68.868 -0.094 0.000 0.866 36 T HN 0.313 nan 8.240 nan 0.000 0.444 37 L N 0.638 121.753 121.223 -0.179 0.000 1.994 37 L HA -0.095 4.246 4.340 0.000 0.000 0.208 37 L C 2.729 179.647 176.870 0.079 0.000 1.071 37 L CA 1.643 56.452 54.840 -0.052 0.000 0.745 37 L CB -0.532 41.349 42.059 -0.297 0.000 0.892 37 L HN 0.275 nan 8.230 nan 0.000 0.431 38 A N -1.232 121.586 122.820 -0.003 0.000 1.930 38 A HA -0.284 4.036 4.320 0.000 0.000 0.217 38 A C 2.270 179.888 177.584 0.058 0.000 1.175 38 A CA 1.636 53.697 52.037 0.041 0.000 0.627 38 A CB -1.015 17.991 19.000 0.011 0.000 0.815 38 A HN 0.726 nan 8.150 nan 0.000 0.443 39 H N 0.104 119.145 119.070 -0.048 0.000 2.299 39 H HA -0.130 4.426 4.556 0.000 0.000 0.302 39 H C 1.212 176.495 175.328 -0.075 0.000 1.078 39 H CA 1.936 57.953 56.048 -0.053 0.000 1.323 39 H CB -0.163 29.557 29.762 -0.070 0.000 1.381 39 H HN 0.364 nan 8.280 nan 0.000 0.498 40 D N -0.176 120.211 120.400 -0.023 0.000 2.178 40 D HA -0.117 4.523 4.640 0.000 0.000 0.202 40 D C 1.255 177.287 176.300 -0.448 0.000 0.974 40 D CA 1.022 54.875 54.000 -0.246 0.000 0.841 40 D CB -0.271 40.333 40.800 -0.326 0.000 0.953 40 D HN 0.484 nan 8.370 nan 0.000 0.478 41 Y N -0.119 120.146 120.300 -0.059 0.000 2.467 41 Y HA 0.131 4.681 4.550 0.000 0.000 0.250 41 Y C 0.105 175.968 175.900 -0.062 0.000 1.155 41 Y CA -0.462 57.607 58.100 -0.052 0.000 1.249 41 Y CB 0.428 38.872 38.460 -0.027 0.000 1.146 41 Y HN -0.228 nan 8.280 nan 0.000 0.524 42 D N 0.951 121.358 120.400 0.011 0.000 2.746 42 D HA -0.140 4.500 4.640 0.000 0.000 0.241 42 D C -0.850 175.469 176.300 0.032 0.000 1.140 42 D CA 0.829 54.819 54.000 -0.017 0.000 0.707 42 D CB -0.946 39.826 40.800 -0.046 0.000 1.034 42 D HN 0.174 nan 8.370 nan 0.000 0.423 43 V N -2.072 117.875 119.914 0.055 0.000 2.914 43 V HA 0.918 5.038 4.120 0.000 0.000 0.314 43 V C -2.412 173.720 176.094 0.064 0.000 1.084 43 V CA -1.811 60.523 62.300 0.056 0.000 0.963 43 V CB 2.206 34.069 31.823 0.066 0.000 1.025 43 V HN 0.033 nan 8.190 nan 0.000 0.432 44 P HA 0.413 nan 4.420 nan 0.000 0.275 44 P C -1.068 176.349 177.300 0.196 0.000 1.228 44 P CA -0.153 63.018 63.100 0.119 0.000 0.786 44 P CB 1.389 33.150 31.700 0.101 0.000 0.927 45 L N 2.239 123.586 121.223 0.207 0.000 2.362 45 L HA 0.767 5.107 4.340 0.000 0.000 0.275 45 L C -0.242 176.697 176.870 0.115 0.000 0.998 45 L CA -0.298 54.642 54.840 0.167 0.000 0.820 45 L CB 1.696 43.791 42.059 0.060 0.000 1.270 45 L HN 0.514 nan 8.230 nan 0.000 0.415 46 G N 5.526 114.245 108.800 -0.134 0.000 2.415 46 G HA2 0.648 4.609 3.960 0.000 0.000 0.327 46 G HA3 0.648 4.609 3.960 0.000 0.000 0.327 46 G C -1.120 173.577 174.900 -0.338 0.000 1.182 46 G CA -0.481 44.263 45.100 -0.594 0.000 0.924 46 G HN 0.587 nan 8.290 nan 0.000 0.470 47 I N 1.911 122.355 120.570 -0.211 0.000 2.382 47 I HA 0.296 4.466 4.170 0.000 0.000 0.285 47 I C 0.186 176.241 176.117 -0.103 0.000 1.007 47 I CA -0.719 60.507 61.300 -0.124 0.000 1.142 47 I CB 1.549 39.532 38.000 -0.028 0.000 1.289 47 I HN 0.624 nan 8.210 nan 0.000 0.453 48 C N 4.204 123.442 119.300 -0.103 0.000 2.493 48 C HA 0.947 5.407 4.460 0.000 0.000 0.326 48 C C 0.229 175.234 174.990 0.025 0.000 1.200 48 C CA -0.279 58.715 59.018 -0.041 0.000 1.739 48 C CB 1.031 28.715 27.740 -0.094 0.000 2.300 48 C HN 0.842 nan 8.230 nan 0.000 0.500 49 S N 1.683 117.431 115.700 0.079 0.000 2.685 49 S HA 0.870 5.340 4.470 0.000 0.000 0.282 49 S C -1.271 173.379 174.600 0.083 0.000 1.159 49 S CA -0.670 57.615 58.200 0.143 0.000 0.833 49 S CB 1.176 64.515 63.200 0.231 0.000 1.151 49 S HN 1.151 nan 8.310 nan 0.000 0.485 50 V N 1.149 121.065 119.914 0.004 0.000 2.656 50 V HA 0.526 4.646 4.120 0.000 0.000 0.307 50 V C -0.785 175.343 176.094 0.056 0.000 1.051 50 V CA -0.678 61.580 62.300 -0.070 0.000 0.893 50 V CB 1.447 33.079 31.823 -0.318 0.000 0.999 50 V HN 0.823 nan 8.190 nan 0.000 0.426 51 L N 2.667 123.926 121.223 0.060 0.000 2.322 51 L HA 0.504 4.845 4.340 0.000 0.000 0.279 51 L C 0.513 177.358 176.870 -0.042 0.000 1.036 51 L CA -0.281 54.578 54.840 0.032 0.000 0.807 51 L CB 1.526 43.595 42.059 0.015 0.000 1.226 51 L HN 0.714 nan 8.230 nan 0.000 0.433 52 E N 1.363 121.400 120.200 -0.271 0.000 2.398 52 E HA 0.049 4.399 4.350 0.000 0.000 0.263 52 E C -0.205 176.314 176.600 -0.134 0.000 1.046 52 E CA -0.145 56.039 56.400 -0.361 0.000 0.908 52 E CB 1.049 30.358 29.700 -0.651 0.000 0.963 52 E HN 0.544 nan 8.360 nan 0.000 0.431 66 K N 1.727 122.124 120.400 -0.004 0.000 2.365 66 K HA 0.186 4.506 4.320 0.000 0.000 0.199 66 K C 1.717 178.315 176.600 -0.004 0.000 1.045 66 K CA 0.524 56.808 56.287 -0.004 0.000 0.962 66 K CB -0.052 32.444 32.500 -0.006 0.000 0.759 66 K HN 0.294 nan 8.250 nan 0.000 0.469 67 I N 1.498 122.065 120.570 -0.006 0.000 2.163 67 I HA -0.325 3.846 4.170 0.000 0.000 0.243 67 I C 2.071 178.187 176.117 -0.002 0.000 1.085 67 I CA 1.844 63.139 61.300 -0.009 0.000 1.347 67 I CB -0.122 37.871 38.000 -0.013 0.000 1.044 67 I HN 0.228 nan 8.210 nan 0.000 0.408 68 Q N 0.468 120.269 119.800 0.001 0.000 2.187 68 Q HA 0.020 4.360 4.340 0.000 0.000 0.199 68 Q C 2.138 178.148 176.000 0.017 0.000 0.957 68 Q CA 1.700 57.506 55.803 0.006 0.000 0.857 68 Q CB -0.226 28.514 28.738 0.003 0.000 0.929 68 Q HN 0.548 nan 8.270 nan 0.000 0.453 69 A N 0.982 123.811 122.820 0.015 0.000 1.908 69 A HA -0.259 4.061 4.320 0.000 0.000 0.218 69 A C 1.949 179.563 177.584 0.049 0.000 1.181 69 A CA 2.078 54.129 52.037 0.024 0.000 0.627 69 A CB -0.577 18.428 19.000 0.009 0.000 0.818 69 A HN 0.452 nan 8.150 nan 0.000 0.445 70 K N 0.056 120.483 120.400 0.044 0.000 2.167 70 K HA -0.083 4.238 4.320 0.000 0.000 0.203 70 K C 2.056 178.710 176.600 0.090 0.000 1.052 70 K CA 1.252 57.587 56.287 0.079 0.000 0.956 70 K CB -0.300 32.230 32.500 0.050 0.000 0.735 70 K HN 0.389 nan 8.250 nan 0.000 0.451 71 R N 1.062 121.591 120.500 0.050 0.000 2.081 71 R HA -0.178 4.162 4.340 0.000 0.000 0.235 71 R C 2.085 178.413 176.300 0.048 0.000 1.131 71 R CA 1.856 57.979 56.100 0.039 0.000 0.960 71 R CB -0.185 30.124 30.300 0.015 0.000 0.856 71 R HN 0.172 nan 8.270 nan 0.000 0.436 72 K N 0.270 120.703 120.400 0.055 0.000 2.032 72 K HA -0.228 4.093 4.320 0.000 0.000 0.209 72 K C 2.102 178.755 176.600 0.088 0.000 1.048 72 K CA 2.192 58.514 56.287 0.059 0.000 0.927 72 K CB -0.657 31.875 32.500 0.054 0.000 0.712 72 K HN 0.457 nan 8.250 nan 0.000 0.441 73 H N -0.515 118.567 119.070 0.020 0.000 2.353 73 H HA -0.072 4.484 4.556 0.000 0.000 0.300 73 H C 1.712 177.065 175.328 0.042 0.000 1.090 73 H CA 1.767 57.830 56.048 0.025 0.000 1.327 73 H CB 0.307 30.084 29.762 0.025 0.000 1.383 73 H HN 0.093 nan 8.280 nan 0.000 0.508 74 V N 1.182 121.081 119.914 -0.024 0.000 2.379 74 V HA -0.188 3.932 4.120 0.000 0.000 0.245 74 V C 2.232 178.313 176.094 -0.021 0.000 1.044 74 V CA 1.833 64.109 62.300 -0.039 0.000 1.036 74 V CB -0.456 31.409 31.823 0.069 0.000 0.664 74 V HN 0.425 nan 8.190 nan 0.000 0.453 75 E N -0.009 120.192 120.200 0.002 0.000 2.118 75 E HA -0.255 4.095 4.350 0.000 0.000 0.195 75 E C 1.901 178.497 176.600 -0.006 0.000 0.992 75 E CA 1.569 57.973 56.400 0.006 0.000 0.804 75 E CB -0.134 29.571 29.700 0.008 0.000 0.741 75 E HN 0.596 nan 8.360 nan 0.000 0.458 76 D N -0.210 120.173 120.400 -0.029 0.000 2.162 76 D HA -0.083 4.557 4.640 0.000 0.000 0.203 76 D C 2.033 178.291 176.300 -0.070 0.000 0.967 76 D CA 0.500 54.477 54.000 -0.037 0.000 0.840 76 D CB -0.124 40.664 40.800 -0.020 0.000 0.972 76 D HN -0.005 nan 8.370 nan 0.000 0.482 77 V N 0.649 120.484 119.914 -0.132 0.000 2.295 77 V HA -0.207 3.913 4.120 0.000 0.000 0.246 77 V C 2.617 178.744 176.094 0.054 0.000 1.049 77 V CA 1.091 63.324 62.300 -0.111 0.000 1.024 77 V CB -0.372 31.353 31.823 -0.162 0.000 0.648 77 V HN 0.056 nan 8.190 nan 0.000 0.447 78 V N 0.193 120.157 119.914 0.082 0.000 2.343 78 V HA -0.261 3.859 4.120 0.000 0.000 0.247 78 V C 2.691 178.851 176.094 0.110 0.000 1.051 78 V CA 2.019 64.400 62.300 0.135 0.000 1.036 78 V CB -1.113 30.757 31.823 0.079 0.000 0.654 78 V HN 0.571 nan 8.190 nan 0.000 0.451 79 A N -0.635 122.215 122.820 0.050 0.000 1.940 79 A HA -0.286 4.035 4.320 0.000 0.000 0.219 79 A C 2.298 179.897 177.584 0.025 0.000 1.176 79 A CA 2.069 54.127 52.037 0.036 0.000 0.631 79 A CB -0.486 18.523 19.000 0.015 0.000 0.814 79 A HN 0.639 nan 8.150 nan 0.000 0.446 80 E N -1.510 118.678 120.200 -0.019 0.000 2.047 80 E HA -0.209 4.141 4.350 0.000 0.000 0.191 80 E C 1.764 178.304 176.600 -0.101 0.000 0.987 80 E CA 1.199 57.544 56.400 -0.092 0.000 0.799 80 E CB -0.259 29.328 29.700 -0.188 0.000 0.752 80 E HN 0.680 nan 8.360 nan 0.000 0.449 81 Y N 0.382 120.628 120.300 -0.090 0.000 2.165 81 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 81 Y C 2.377 178.323 175.900 0.077 0.000 1.155 81 Y CA 1.227 59.273 58.100 -0.091 0.000 1.164 81 Y CB -0.526 37.913 38.460 -0.034 0.000 0.978 81 Y HN -0.031 nan 8.280 nan 0.000 0.513 82 V N -0.153 119.899 119.914 0.229 0.000 2.343 82 V HA -0.344 3.777 4.120 0.000 0.000 0.247 82 V C 2.188 178.371 176.094 0.148 0.000 1.051 82 V CA 2.041 64.447 62.300 0.177 0.000 1.036 82 V CB -0.696 31.194 31.823 0.111 0.000 0.654 82 V HN 0.442 nan 8.190 nan 0.000 0.451 83 Q N -0.517 119.340 119.800 0.096 0.000 2.096 83 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 83 Q C 2.314 178.372 176.000 0.096 0.000 0.982 83 Q CA 1.710 57.555 55.803 0.069 0.000 0.850 83 Q CB -0.270 28.482 28.738 0.023 0.000 0.901 83 Q HN 0.559 nan 8.270 nan 0.000 0.422 84 L N -0.138 121.147 121.223 0.104 0.000 2.083 84 L HA -0.176 4.164 4.340 0.000 0.000 0.209 84 L C 2.474 179.571 176.870 0.380 0.000 1.083 84 L CA 0.898 55.842 54.840 0.172 0.000 0.752 84 L CB -0.543 41.507 42.059 -0.014 0.000 0.899 84 L HN 0.209 nan 8.230 nan 0.000 0.433 85 A N -0.027 123.066 122.820 0.455 0.000 1.898 85 A HA -0.202 4.118 4.320 0.000 0.000 0.216 85 A C 2.165 179.843 177.584 0.156 0.000 1.181 85 A CA 1.500 53.715 52.037 0.296 0.000 0.620 85 A CB -0.391 18.753 19.000 0.240 0.000 0.819 85 A HN 0.436 nan 8.150 nan 0.000 0.442 86 E N -0.342 119.942 120.200 0.141 0.000 2.085 86 E HA -0.249 4.101 4.350 0.000 0.000 0.194 86 E C 2.231 178.884 176.600 0.088 0.000 0.994 86 E CA 1.477 57.936 56.400 0.099 0.000 0.801 86 E CB -0.207 29.542 29.700 0.082 0.000 0.743 86 E HN 0.731 nan 8.360 nan 0.000 0.453 87 Q N 0.148 120.004 119.800 0.093 0.000 2.224 87 Q HA -0.137 4.204 4.340 0.000 0.000 0.203 87 Q C 2.112 178.150 176.000 0.062 0.000 0.970 87 Q CA 0.818 56.664 55.803 0.072 0.000 0.865 87 Q CB -0.024 28.753 28.738 0.064 0.000 0.922 87 Q HN -0.031 nan 8.270 nan 0.000 0.445 88 R N -0.007 120.538 120.500 0.075 0.000 2.237 88 R HA -0.068 4.272 4.340 0.000 0.000 0.219 88 R C 0.873 177.171 176.300 -0.003 0.000 1.080 88 R CA 1.498 57.604 56.100 0.010 0.000 0.995 88 R CB -0.191 30.107 30.300 -0.004 0.000 0.875 88 R HN 0.302 nan 8.270 nan 0.000 0.462 89 G N -1.307 107.544 108.800 0.085 0.000 2.154 89 G HA2 -0.191 3.769 3.960 0.000 0.000 0.186 89 G HA3 -0.191 3.769 3.960 0.000 0.000 0.186 89 G C -0.406 174.617 174.900 0.205 0.000 1.000 89 G CA -0.043 45.162 45.100 0.175 0.000 0.664 89 G HN 0.191 nan 8.290 nan 0.000 0.513 90 V N 1.753 121.748 119.914 0.135 0.000 2.521 90 V HA 0.159 4.279 4.120 0.000 0.000 0.286 90 V C 1.554 177.691 176.094 0.072 0.000 1.034 90 V CA 0.189 62.547 62.300 0.097 0.000 1.045 90 V CB 1.195 33.057 31.823 0.064 0.000 0.974 90 V HN 0.329 nan 8.190 nan 0.000 0.480 91 N N 3.086 121.816 118.700 0.049 0.000 2.216 91 N HA -0.044 4.696 4.740 0.000 0.000 0.183 91 N C 0.557 176.096 175.510 0.048 0.000 1.017 91 N CA 0.995 54.069 53.050 0.039 0.000 0.861 91 N CB 0.150 38.646 38.487 0.016 0.000 0.986 91 N HN 0.719 nan 8.380 nan 0.000 0.428 92 Q N 0.687 120.521 119.800 0.057 0.000 2.347 92 Q HA 0.476 4.817 4.340 0.000 0.000 0.265 92 Q C -1.414 174.642 176.000 0.093 0.000 1.024 92 Q CA -0.315 55.532 55.803 0.072 0.000 0.731 92 Q CB 2.486 31.267 28.738 0.072 0.000 1.245 92 Q HN -0.151 nan 8.270 nan 0.000 0.472 93 V N 2.338 122.307 119.914 0.090 0.000 2.638 93 V HA 0.479 4.599 4.120 0.000 0.000 0.306 93 V C -0.490 175.655 176.094 0.085 0.000 1.052 93 V CA -0.804 61.550 62.300 0.091 0.000 0.885 93 V CB 2.000 33.876 31.823 0.089 0.000 0.999 93 V HN 0.768 nan 8.190 nan 0.000 0.424 94 E N 5.099 125.340 120.200 0.069 0.000 2.314 94 E HA 0.647 4.997 4.350 0.000 0.000 0.272 94 E C -3.119 173.479 176.600 -0.003 0.000 0.884 94 E CA -2.276 54.156 56.400 0.053 0.000 0.753 94 E CB 3.172 32.936 29.700 0.107 0.000 1.213 94 E HN 0.420 nan 8.360 nan 0.000 0.432 95 P HA 0.218 nan 4.420 nan 0.000 0.279 95 P C -0.627 176.679 177.300 0.010 0.000 1.239 95 P CA -0.487 62.620 63.100 0.012 0.000 0.789 95 P CB 0.827 32.543 31.700 0.027 0.000 0.933 96 L N 3.097 124.333 121.223 0.021 0.000 2.481 96 L HA 0.321 4.661 4.340 0.000 0.000 0.255 96 L C -0.498 176.500 176.870 0.213 0.000 1.192 96 L CA -0.748 54.169 54.840 0.129 0.000 0.924 96 L CB 1.620 43.712 42.059 0.056 0.000 1.179 96 L HN 0.037 nan 8.230 nan 0.000 0.491 97 V N 2.008 121.981 119.914 0.099 0.000 2.350 97 V HA 0.430 4.550 4.120 0.000 0.000 0.276 97 V C -0.560 175.522 176.094 -0.020 0.000 1.028 97 V CA -0.281 62.067 62.300 0.079 0.000 0.860 97 V CB 1.119 32.948 31.823 0.010 0.000 0.990 97 V HN 0.363 nan 8.190 nan 0.000 0.453 98 Y N 2.344 122.628 120.300 -0.026 0.000 2.602 98 Y HA 0.643 5.194 4.550 0.002 0.000 0.342 98 Y C 0.193 176.074 175.900 -0.032 0.000 1.029 98 Y CA -0.828 57.255 58.100 -0.029 0.000 1.080 98 Y CB 2.195 40.632 38.460 -0.039 0.000 1.284 98 Y HN 0.523 nan 8.280 nan 0.000 0.485 99 E N 0.305 120.577 120.200 0.121 0.000 2.314 99 E HA 0.695 5.045 4.350 0.000 0.000 0.272 99 E C -1.070 175.563 176.600 0.054 0.000 0.884 99 E CA -0.660 55.771 56.400 0.052 0.000 0.753 99 E CB 2.326 32.032 29.700 0.010 0.000 1.213 99 E HN 0.868 nan 8.360 nan 0.000 0.432 100 G N 0.634 109.453 108.800 0.032 0.000 2.356 100 G HA2 0.333 4.293 3.960 0.000 0.000 0.294 100 G HA3 0.333 4.293 3.960 0.000 0.000 0.294 100 G C 0.178 175.097 174.900 0.031 0.000 1.423 100 G CA -0.112 45.005 45.100 0.028 0.000 0.806 100 G HN 0.568 nan 8.290 nan 0.000 0.527 101 G N -1.044 107.775 108.800 0.031 0.000 2.395 101 G HA2 0.256 4.216 3.960 0.000 0.000 0.214 101 G HA3 0.256 4.216 3.960 0.000 0.000 0.214 101 G C 0.253 175.195 174.900 0.071 0.000 1.177 101 G CA 1.473 46.601 45.100 0.047 0.000 0.794 101 G HN 0.730 nan 8.290 nan 0.000 0.532 102 D N -0.396 120.022 120.400 0.031 0.000 2.381 102 D HA 0.338 4.979 4.640 0.000 0.000 0.235 102 D C 1.632 177.906 176.300 -0.044 0.000 1.068 102 D CA -0.254 53.749 54.000 0.006 0.000 0.832 102 D CB 2.008 42.807 40.800 -0.003 0.000 1.101 102 D HN 0.025 nan 8.370 nan 0.000 0.515 103 V N 1.548 121.398 119.914 -0.107 0.000 2.392 103 V HA -0.186 3.934 4.120 0.000 0.000 0.249 103 V C 1.336 177.325 176.094 -0.175 0.000 1.059 103 V CA 1.711 63.869 62.300 -0.237 0.000 1.051 103 V CB -0.618 30.885 31.823 -0.533 0.000 0.658 103 V HN 0.406 nan 8.190 nan 0.000 0.455 104 D N 0.961 121.295 120.400 -0.109 0.000 2.104 104 D HA -0.149 4.491 4.640 0.000 0.000 0.194 104 D C 1.958 178.218 176.300 -0.067 0.000 0.994 104 D CA 1.826 55.783 54.000 -0.072 0.000 0.830 104 D CB -0.450 40.326 40.800 -0.040 0.000 0.959 104 D HN 0.529 nan 8.370 nan 0.000 0.452 105 D N -0.107 120.261 120.400 -0.053 0.000 2.144 105 D HA -0.088 4.552 4.640 0.000 0.000 0.199 105 D C 2.274 178.542 176.300 -0.054 0.000 0.984 105 D CA 0.394 54.369 54.000 -0.041 0.000 0.834 105 D CB -0.366 40.420 40.800 -0.023 0.000 0.955 105 D HN 0.097 nan 8.370 nan 0.000 0.465 106 V N 1.297 121.170 119.914 -0.069 0.000 2.287 106 V HA -0.231 3.889 4.120 0.000 0.000 0.248 106 V C 2.547 178.550 176.094 -0.152 0.000 1.053 106 V CA 1.235 63.485 62.300 -0.083 0.000 1.027 106 V CB -0.393 31.386 31.823 -0.073 0.000 0.646 106 V HN 0.153 nan 8.190 nan 0.000 0.447 107 I N -0.546 119.928 120.570 -0.160 0.000 2.179 107 I HA -0.242 3.928 4.170 0.000 0.000 0.242 107 I C 2.269 178.311 176.117 -0.126 0.000 1.088 107 I CA 1.633 62.830 61.300 -0.171 0.000 1.357 107 I CB -0.292 37.627 38.000 -0.134 0.000 1.051 107 I HN 0.231 nan 8.210 nan 0.000 0.409 108 L N -0.196 120.976 121.223 -0.085 0.000 2.156 108 L HA -0.141 4.199 4.340 0.000 0.000 0.208 108 L C 2.180 179.021 176.870 -0.049 0.000 1.095 108 L CA 1.352 56.159 54.840 -0.056 0.000 0.770 108 L CB -0.367 41.668 42.059 -0.039 0.000 0.914 108 L HN 0.253 nan 8.230 nan 0.000 0.439 109 E N -1.334 118.835 120.200 -0.052 0.000 2.389 109 E HA -0.025 4.325 4.350 0.000 0.000 0.199 109 E C 1.752 178.335 176.600 -0.029 0.000 0.978 109 E CA 0.194 56.576 56.400 -0.031 0.000 0.912 109 E CB 0.497 30.186 29.700 -0.018 0.000 0.907 109 E HN 0.530 nan 8.360 nan 0.000 0.494 110 Q N -0.263 119.497 119.800 -0.067 0.000 2.606 110 Q HA 0.063 4.403 4.340 0.000 0.000 0.215 110 Q C 2.220 178.102 176.000 -0.197 0.000 0.908 110 Q CA 0.330 56.092 55.803 -0.067 0.000 0.908 110 Q CB 0.547 29.283 28.738 -0.004 0.000 1.120 110 Q HN -0.001 nan 8.270 nan 0.000 0.628 111 V N 1.518 121.183 119.914 -0.415 0.000 2.283 111 V HA -0.222 3.898 4.120 0.000 0.000 0.243 111 V C 2.207 178.217 176.094 -0.140 0.000 1.039 111 V CA 1.580 63.572 62.300 -0.515 0.000 1.016 111 V CB -0.472 30.990 31.823 -0.601 0.000 0.650 111 V HN 0.299 nan 8.190 nan 0.000 0.449 112 I N 0.262 120.778 120.570 -0.089 0.000 2.127 112 I HA -0.178 3.992 4.170 0.000 0.000 0.241 112 I C -0.117 176.009 176.117 0.014 0.000 1.075 112 I CA 1.879 63.177 61.300 -0.003 0.000 1.334 112 I CB -1.483 36.507 38.000 -0.016 0.000 1.040 112 I HN 0.350 nan 8.210 nan 0.000 0.405 113 P HA -0.154 nan 4.420 nan 0.000 0.218 113 P C 1.220 178.539 177.300 0.031 0.000 1.148 113 P CA 1.457 64.563 63.100 0.010 0.000 0.822 113 P CB 0.035 31.739 31.700 0.007 0.000 0.784 114 E N -2.012 118.224 120.200 0.060 0.000 2.060 114 E HA -0.067 4.283 4.350 0.000 0.000 0.189 114 E C 1.629 178.315 176.600 0.143 0.000 0.974 114 E CA 0.666 57.134 56.400 0.113 0.000 0.808 114 E CB -0.462 29.351 29.700 0.189 0.000 0.768 114 E HN 0.185 nan 8.360 nan 0.000 0.453 115 F N 1.361 121.317 119.950 0.011 0.000 2.512 115 F HA 0.108 4.634 4.527 -0.001 0.000 0.296 115 F C 0.036 175.840 175.800 0.005 0.000 1.110 115 F CA 0.712 58.722 58.000 0.017 0.000 1.446 115 F CB 0.314 39.318 39.000 0.008 0.000 1.092 115 F HN -0.255 nan 8.300 nan 0.000 0.554 116 K N 0.571 120.940 120.400 -0.050 0.000 3.150 116 K HA -0.156 4.165 4.320 0.000 0.000 0.267 116 K C -2.539 173.967 176.600 -0.156 0.000 1.028 116 K CA 0.325 56.545 56.287 -0.112 0.000 0.753 116 K CB -2.091 30.324 32.500 -0.142 0.000 1.288 116 K HN 0.281 nan 8.250 nan 0.000 0.473 117 P HA 0.038 nan 4.420 nan 0.000 0.274 117 P C -0.137 177.182 177.300 0.032 0.000 1.237 117 P CA 0.159 63.292 63.100 0.055 0.000 0.793 117 P CB 0.721 32.567 31.700 0.243 0.000 0.977 118 D N -0.004 120.426 120.400 0.050 0.000 2.398 118 D HA 0.175 4.815 4.640 0.000 0.000 0.210 118 D C 0.049 176.357 176.300 0.013 0.000 1.094 118 D CA 0.023 54.076 54.000 0.088 0.000 0.839 118 D CB -0.206 40.695 40.800 0.169 0.000 0.963 118 D HN 0.132 nan 8.370 nan 0.000 0.506 119 L N 0.528 121.691 121.223 -0.099 0.000 2.436 119 L HA 0.515 4.855 4.340 0.000 0.000 0.268 119 L C -1.919 174.876 176.870 -0.125 0.000 0.974 119 L CA -1.004 53.648 54.840 -0.314 0.000 0.826 119 L CB 2.261 43.898 42.059 -0.703 0.000 1.291 119 L HN 0.040 nan 8.230 nan 0.000 0.406 120 L N 5.576 126.734 121.223 -0.108 0.000 2.296 120 L HA 0.781 5.122 4.340 0.000 0.000 0.286 120 L C -1.220 175.621 176.870 -0.048 0.000 1.023 120 L CA -0.535 54.273 54.840 -0.052 0.000 0.812 120 L CB 1.634 43.670 42.059 -0.039 0.000 1.223 120 L HN 0.504 nan 8.230 nan 0.000 0.421 121 V N 3.957 123.863 119.914 -0.015 0.000 2.459 121 V HA 0.644 4.764 4.120 0.000 0.000 0.295 121 V C -0.059 176.035 176.094 0.001 0.000 1.029 121 V CA -0.364 61.946 62.300 0.017 0.000 0.874 121 V CB 1.677 33.558 31.823 0.097 0.000 0.985 121 V HN 0.838 nan 8.190 nan 0.000 0.438 122 T N 2.815 117.365 114.554 -0.007 0.000 2.889 122 T HA 0.626 4.976 4.350 0.000 0.000 0.315 122 T C 0.070 174.763 174.700 -0.011 0.000 1.291 122 T CA 0.084 62.180 62.100 -0.007 0.000 1.028 122 T CB 1.647 70.515 68.868 -0.000 0.000 1.235 122 T HN 1.032 nan 8.240 nan 0.000 0.491 123 G N 0.957 109.754 108.800 -0.006 0.000 2.544 123 G HA2 0.472 4.432 3.960 0.000 0.000 0.242 123 G HA3 0.472 4.432 3.960 0.000 0.000 0.242 123 G C 1.260 176.149 174.900 -0.019 0.000 1.247 123 G CA 0.072 45.169 45.100 -0.005 0.000 0.840 123 G HN 1.021 nan 8.290 nan 0.000 0.578 124 A N 0.458 123.266 122.820 -0.020 0.000 2.125 124 A HA -0.005 4.315 4.320 0.000 0.000 0.219 124 A C 1.693 179.261 177.584 -0.027 0.000 1.156 124 A CA 1.635 53.658 52.037 -0.023 0.000 0.671 124 A CB -0.018 18.969 19.000 -0.022 0.000 0.794 124 A HN 0.573 nan 8.150 nan 0.000 0.459 125 D N -0.645 119.737 120.400 -0.030 0.000 2.360 125 D HA 0.033 4.674 4.640 0.000 0.000 0.210 125 D C -0.005 176.250 176.300 -0.075 0.000 1.047 125 D CA 0.344 54.319 54.000 -0.042 0.000 0.854 125 D CB -0.030 40.750 40.800 -0.033 0.000 0.936 125 D HN 0.219 nan 8.370 nan 0.000 0.514 126 T N 2.605 117.109 114.554 -0.083 0.000 2.871 126 T HA 0.133 4.483 4.350 0.000 0.000 0.296 126 T C 0.454 175.037 174.700 -0.195 0.000 0.998 126 T CA 0.423 62.428 62.100 -0.159 0.000 1.162 126 T CB 0.417 69.222 68.868 -0.104 0.000 0.947 126 T HN 0.281 nan 8.240 nan 0.000 0.536 127 E N 1.901 121.873 120.200 -0.379 0.000 2.423 127 E HA 0.581 4.931 4.350 0.000 0.000 0.280 127 E C -1.812 174.424 176.600 -0.607 0.000 1.030 127 E CA -1.067 55.150 56.400 -0.305 0.000 0.812 127 E CB 1.189 30.808 29.700 -0.134 0.000 1.313 127 E HN 0.387 nan 8.360 nan 0.000 0.456 128 F N 0.866 120.744 119.950 -0.120 0.000 2.539 128 F HA 0.357 4.885 4.527 0.001 0.000 0.318 128 F C -1.701 173.957 175.800 -0.238 0.000 1.135 128 F CA -2.055 55.811 58.000 -0.223 0.000 0.915 128 F CB 2.245 40.984 39.000 -0.436 0.000 1.176 128 F HN 0.342 nan 8.300 nan 0.000 0.440 129 P HA -0.153 nan 4.420 nan 0.000 0.222 129 P C 0.627 177.988 177.300 0.102 0.000 1.147 129 P CA 1.617 64.768 63.100 0.084 0.000 0.790 129 P CB -0.232 31.554 31.700 0.144 0.000 0.780 130 H N -1.923 117.217 119.070 0.116 0.000 2.539 130 H HA 0.274 4.831 4.556 0.000 0.000 0.269 130 H C 0.739 176.107 175.328 0.067 0.000 0.980 130 H CA -0.336 55.760 56.048 0.080 0.000 1.152 130 H CB -0.842 28.963 29.762 0.071 0.000 1.407 130 H HN -0.006 nan 8.280 nan 0.000 0.564 131 S N 0.892 116.522 115.700 -0.117 0.000 2.568 131 S HA 0.005 4.475 4.470 0.000 0.000 0.282 131 S C 1.191 175.792 174.600 0.002 0.000 1.338 131 S CA -0.814 57.350 58.200 -0.060 0.000 1.045 131 S CB 1.323 64.498 63.200 -0.041 0.000 0.873 131 S HN 0.282 nan 8.310 nan 0.000 0.516 132 K N 1.358 121.762 120.400 0.006 0.000 2.032 132 K HA 0.045 4.365 4.320 0.000 0.000 0.209 132 K C 0.626 177.232 176.600 0.010 0.000 1.048 132 K CA 1.208 57.503 56.287 0.014 0.000 0.927 132 K CB -0.498 32.008 32.500 0.010 0.000 0.712 132 K HN 0.698 nan 8.250 nan 0.000 0.441 133 I N 1.391 121.964 120.570 0.005 0.000 2.331 133 I HA 0.136 4.307 4.170 0.000 0.000 0.292 133 I C 0.150 176.271 176.117 0.007 0.000 0.998 133 I CA -0.745 60.558 61.300 0.006 0.000 1.267 133 I CB 1.584 39.586 38.000 0.003 0.000 1.386 133 I HN -0.052 nan 8.210 nan 0.000 0.476 134 A N 4.814 127.639 122.820 0.008 0.000 2.351 134 A HA 0.767 5.087 4.320 0.000 0.000 0.257 134 A C 0.638 178.225 177.584 0.004 0.000 1.087 134 A CA 0.612 52.653 52.037 0.008 0.000 0.798 134 A CB 0.245 19.250 19.000 0.008 0.000 1.033 134 A HN 1.113 nan 8.150 nan 0.000 0.488 135 G N -0.684 108.116 108.800 0.001 0.000 2.500 135 G HA2 0.437 4.397 3.960 0.000 0.000 0.209 135 G HA3 0.437 4.397 3.960 0.000 0.000 0.209 135 G C 0.187 175.083 174.900 -0.006 0.000 1.283 135 G CA -0.217 44.880 45.100 -0.006 0.000 0.960 135 G HN 2.282 nan 8.290 nan 0.000 0.528 136 A N -0.543 122.271 122.820 -0.011 0.000 2.522 136 A HA 0.546 4.866 4.320 0.000 0.000 0.256 136 A C 1.537 179.125 177.584 0.006 0.000 1.086 136 A CA 0.702 52.731 52.037 -0.013 0.000 0.763 136 A CB 0.212 19.202 19.000 -0.017 0.000 1.024 136 A HN 1.668 nan 8.150 nan 0.000 0.502 137 I N 2.959 123.545 120.570 0.026 0.000 2.617 137 I HA -0.039 4.131 4.170 0.000 0.000 0.256 137 I C 2.110 178.243 176.117 0.026 0.000 1.167 137 I CA 1.470 62.801 61.300 0.052 0.000 1.469 137 I CB -0.144 37.940 38.000 0.140 0.000 1.098 137 I HN 0.759 nan 8.210 nan 0.000 0.436 138 G N 1.773 110.581 108.800 0.012 0.000 2.491 138 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 138 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 138 G C -0.708 174.187 174.900 -0.008 0.000 1.180 138 G CA 0.926 46.025 45.100 -0.002 0.000 0.774 138 G HN 0.336 nan 8.290 nan 0.000 0.562 139 P HA 0.007 nan 4.420 nan 0.000 0.219 139 P C 1.959 179.254 177.300 -0.007 0.000 1.150 139 P CA 0.790 63.884 63.100 -0.011 0.000 0.814 139 P CB 0.015 31.709 31.700 -0.010 0.000 0.787 140 R N -0.565 119.933 120.500 -0.003 0.000 2.075 140 R HA -0.028 4.313 4.340 0.000 0.000 0.232 140 R C 2.279 178.575 176.300 -0.006 0.000 1.126 140 R CA 1.158 57.256 56.100 -0.003 0.000 0.963 140 R CB -1.198 29.102 30.300 0.001 0.000 0.858 140 R HN 0.258 nan 8.270 nan 0.000 0.435 141 L N 0.413 121.632 121.223 -0.006 0.000 2.093 141 L HA -0.116 4.224 4.340 0.000 0.000 0.208 141 L C 2.730 179.592 176.870 -0.014 0.000 1.085 141 L CA 1.064 55.897 54.840 -0.012 0.000 0.755 141 L CB -0.624 41.428 42.059 -0.012 0.000 0.904 141 L HN 0.225 nan 8.230 nan 0.000 0.435 142 A N 0.102 122.913 122.820 -0.015 0.000 1.940 142 A HA -0.264 4.056 4.320 0.000 0.000 0.219 142 A C 2.459 180.036 177.584 -0.011 0.000 1.176 142 A CA 1.936 53.963 52.037 -0.016 0.000 0.631 142 A CB -0.562 18.427 19.000 -0.018 0.000 0.814 142 A HN 0.362 nan 8.150 nan 0.000 0.446 143 R N -0.542 119.953 120.500 -0.009 0.000 2.073 143 R HA -0.025 4.316 4.340 0.000 0.000 0.229 143 R C 1.774 178.070 176.300 -0.006 0.000 1.120 143 R CA 1.572 57.668 56.100 -0.007 0.000 0.967 143 R CB -0.103 30.194 30.300 -0.006 0.000 0.862 143 R HN 0.483 nan 8.270 nan 0.000 0.436 144 K N -0.639 119.756 120.400 -0.008 0.000 2.334 144 K HA 0.222 4.543 4.320 0.000 0.000 0.195 144 K C 0.287 176.881 176.600 -0.010 0.000 1.045 144 K CA 0.185 56.467 56.287 -0.009 0.000 1.004 144 K CB 0.860 33.354 32.500 -0.011 0.000 0.837 144 K HN 0.075 nan 8.250 nan 0.000 0.510 145 A N 2.686 125.500 122.820 -0.011 0.000 2.351 145 A HA 0.176 4.496 4.320 0.000 0.000 0.257 145 A C -1.614 175.967 177.584 -0.006 0.000 1.087 145 A CA -0.983 51.047 52.037 -0.012 0.000 0.798 145 A CB -0.009 18.982 19.000 -0.016 0.000 1.033 145 A HN 0.026 nan 8.150 nan 0.000 0.488 146 P HA 0.141 nan 4.420 nan 0.000 0.255 146 P C 0.023 177.329 177.300 0.009 0.000 1.248 146 P CA 0.448 63.549 63.100 0.002 0.000 0.807 146 P CB -0.373 31.328 31.700 0.001 0.000 1.150 147 I N -4.339 116.235 120.570 0.007 0.000 3.133 147 I HA 0.527 4.697 4.170 0.000 0.000 0.311 147 I C -0.216 175.904 176.117 0.005 0.000 1.072 147 I CA -1.348 59.962 61.300 0.017 0.000 1.015 147 I CB 1.650 39.657 38.000 0.011 0.000 1.233 147 I HN -0.404 nan 8.210 nan 0.000 0.473 148 S N 1.459 117.167 115.700 0.013 0.000 2.568 148 S HA 0.395 4.866 4.470 0.000 0.000 0.282 148 S C -0.221 174.320 174.600 -0.098 0.000 1.338 148 S CA -0.448 57.736 58.200 -0.026 0.000 1.045 148 S CB 0.912 64.099 63.200 -0.021 0.000 0.873 148 S HN 0.411 nan 8.310 nan 0.000 0.516 149 V N 3.853 123.720 119.914 -0.077 0.000 2.623 149 V HA 0.462 4.582 4.120 0.000 0.000 0.304 149 V C -0.459 175.587 176.094 -0.081 0.000 1.054 149 V CA -0.593 61.660 62.300 -0.077 0.000 0.882 149 V CB 1.733 33.528 31.823 -0.046 0.000 1.002 149 V HN 0.844 nan 8.190 nan 0.000 0.424 150 I N 4.985 125.498 120.570 -0.096 0.000 2.378 150 I HA 0.576 4.747 4.170 0.000 0.000 0.291 150 I C -0.845 175.214 176.117 -0.097 0.000 0.992 150 I CA -0.596 60.633 61.300 -0.118 0.000 1.154 150 I CB 1.627 39.506 38.000 -0.201 0.000 1.315 150 I HN 0.400 nan 8.210 nan 0.000 0.448 151 V N 8.318 128.179 119.914 -0.088 0.000 2.333 151 V HA 0.266 4.387 4.120 0.000 0.000 0.274 151 V C 0.042 176.086 176.094 -0.084 0.000 1.028 151 V CA -0.501 61.759 62.300 -0.067 0.000 0.851 151 V CB 1.203 32.999 31.823 -0.046 0.000 1.000 151 V HN 0.451 nan 8.190 nan 0.000 0.456 152 V N 7.002 126.869 119.914 -0.078 0.000 2.439 152 V HA 0.520 4.640 4.120 0.000 0.000 0.282 152 V C 0.432 176.501 176.094 -0.042 0.000 1.039 152 V CA -0.488 61.761 62.300 -0.085 0.000 0.913 152 V CB 1.443 33.224 31.823 -0.069 0.000 0.983 152 V HN 0.824 nan 8.190 nan 0.000 0.460 153 R N 0.000 120.475 120.500 -0.041 0.000 2.786 153 R HA 0.000 4.340 4.340 0.000 0.000 0.208 153 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 153 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535