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 3ky8_1_A DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXAN IVFIATSLDG YIADKRGKLD WLHSVPNPNN VDTGFVALXE DATA SEQUENCE RVDGLVXGRN TLDXVLSFDC DWPYSKPVFV LSNTXTEVPQ GYEDKVFLVK DATA SEQUENCE GKLVDIIADL NAKGFNELYI DGGVTIQNFL KEDLIDEXVI TRFPILLGGG DATA SEQUENCE VPLFGELESS LSFNVIKSEV VLDSLTQTTY HRKR 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 0.000 176.613 176.600 0.022 0.000 1.382 -6 E CA 0.000 56.409 56.400 0.016 0.000 0.976 -6 E CB 0.000 29.717 29.700 0.028 0.000 0.812 -5 N N 1.857 120.556 118.700 -0.001 0.000 2.714 -5 N HA -0.242 4.498 4.740 -0.000 0.000 0.253 -5 N C 0.801 176.311 175.510 0.001 0.000 1.024 -5 N CA 0.424 53.458 53.050 -0.026 0.000 0.726 -5 N CB -1.274 37.266 38.487 0.088 0.000 0.908 -5 N HN 0.411 nan 8.380 nan 0.000 0.542 -4 L N -1.523 119.702 121.223 0.003 0.000 2.131 -4 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 -4 L C 2.322 179.223 176.870 0.050 0.000 1.092 -4 L CA 1.394 56.253 54.840 0.032 0.000 0.759 -4 L CB -0.477 41.603 42.059 0.035 0.000 0.903 -4 L HN 0.416 nan 8.230 nan 0.000 0.435 -3 Y N 0.630 120.856 120.300 -0.125 0.000 2.081 -3 Y HA -0.303 4.247 4.550 -0.000 0.000 0.280 -3 Y C 2.324 178.230 175.900 0.010 0.000 1.163 -3 Y CA 1.565 59.589 58.100 -0.126 0.000 1.135 -3 Y CB -0.377 37.909 38.460 -0.291 0.000 0.970 -3 Y HN 0.003 nan 8.280 nan 0.000 0.498 -2 F N 0.049 120.023 119.950 0.040 0.000 2.365 -2 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 -2 F C 2.066 177.826 175.800 -0.066 0.000 1.090 -2 F CA 0.938 58.915 58.000 -0.040 0.000 1.408 -2 F CB -0.855 38.172 39.000 0.044 0.000 1.060 -2 F HN 0.184 nan 8.300 nan 0.000 0.534 -1 Q N 0.297 120.170 119.800 0.122 0.000 2.403 -1 Q HA 0.308 4.648 4.340 -0.000 0.000 0.203 -1 Q C 1.287 177.287 176.000 -0.000 0.000 0.932 -1 Q CA 0.651 56.486 55.803 0.053 0.000 0.945 -1 Q CB -0.180 28.588 28.738 0.050 0.000 1.045 -1 Q HN 0.416 nan 8.270 nan 0.000 0.511 3 N N 1.465 120.278 118.700 0.189 0.000 2.437 3 N HA 0.622 5.362 4.740 -0.000 0.000 0.259 3 N C -1.026 174.564 175.510 0.133 0.000 0.983 3 N CA 0.029 53.176 53.050 0.162 0.000 0.937 3 N CB 1.224 39.850 38.487 0.231 0.000 1.122 3 N HN 0.593 nan 8.380 nan 0.000 0.499 4 I N 1.502 122.150 120.570 0.130 0.000 2.436 4 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 4 I C -0.210 176.028 176.117 0.200 0.000 1.010 4 I CA -1.016 60.376 61.300 0.153 0.000 1.098 4 I CB 2.060 40.140 38.000 0.133 0.000 1.266 4 I HN -0.030 nan 8.210 nan 0.000 0.434 5 V N 6.322 126.355 119.914 0.197 0.000 2.481 5 V HA 0.377 4.497 4.120 -0.000 0.000 0.286 5 V C -0.834 175.432 176.094 0.287 0.000 1.042 5 V CA -0.503 61.934 62.300 0.228 0.000 0.928 5 V CB 1.586 33.492 31.823 0.139 0.000 0.986 5 V HN 0.520 nan 8.190 nan 0.000 0.462 6 F N 6.602 126.655 119.950 0.173 0.000 2.828 6 F HA 0.745 5.272 4.527 -0.000 0.000 0.355 6 F C -0.960 174.946 175.800 0.176 0.000 1.200 6 F CA -0.354 57.700 58.000 0.089 0.000 1.062 6 F CB 0.843 39.760 39.000 -0.140 0.000 1.351 6 F HN 0.416 nan 8.300 nan 0.000 0.504 7 I N 3.907 124.388 120.570 -0.148 0.000 2.841 7 I HA 0.755 4.925 4.170 -0.000 0.000 0.298 7 I C -1.324 174.743 176.117 -0.083 0.000 1.304 7 I CA -0.763 60.514 61.300 -0.039 0.000 1.019 7 I CB 2.090 40.099 38.000 0.013 0.000 1.282 7 I HN 0.631 nan 8.210 nan 0.000 0.432 8 A N 3.927 126.749 122.820 0.003 0.000 2.290 8 A HA 0.741 5.061 4.320 -0.000 0.000 0.310 8 A C -0.454 177.254 177.584 0.206 0.000 1.202 8 A CA -0.269 51.842 52.037 0.123 0.000 0.837 8 A CB 1.243 20.276 19.000 0.054 0.000 1.139 8 A HN 0.634 nan 8.150 nan 0.000 0.509 9 T N 0.694 115.411 114.554 0.272 0.000 2.916 9 T HA 0.602 4.952 4.350 -0.000 0.000 0.292 9 T C 0.466 175.286 174.700 0.200 0.000 1.055 9 T CA 0.126 62.338 62.100 0.187 0.000 1.009 9 T CB 0.998 69.885 68.868 0.031 0.000 1.118 9 T HN 1.339 nan 8.240 nan 0.000 0.497 10 S N 3.040 118.655 115.700 -0.142 0.000 2.617 10 S HA 0.215 4.685 4.470 -0.000 0.000 0.259 10 S C 1.443 176.036 174.600 -0.012 0.000 1.301 10 S CA -0.639 57.455 58.200 -0.175 0.000 0.984 10 S CB 0.291 63.228 63.200 -0.438 0.000 0.954 10 S HN 0.642 nan 8.310 nan 0.000 0.572 11 L N 0.935 122.170 121.223 0.020 0.000 2.083 11 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 11 L C 1.498 178.363 176.870 -0.009 0.000 1.083 11 L CA 2.263 57.122 54.840 0.032 0.000 0.752 11 L CB -1.424 40.659 42.059 0.040 0.000 0.899 11 L HN 0.917 nan 8.230 nan 0.000 0.433 12 D N -1.555 118.824 120.400 -0.034 0.000 2.325 12 D HA 0.192 4.832 4.640 -0.000 0.000 0.225 12 D C 1.454 177.562 176.300 -0.320 0.000 1.096 12 D CA 0.603 54.549 54.000 -0.090 0.000 0.844 12 D CB -0.376 40.432 40.800 0.014 0.000 0.925 12 D HN 0.417 nan 8.370 nan 0.000 0.513 13 G N -0.457 108.183 108.800 -0.267 0.000 2.141 13 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.231 13 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.231 13 G C -0.457 174.166 174.900 -0.460 0.000 0.984 13 G CA -0.303 44.606 45.100 -0.318 0.000 0.660 13 G HN 0.331 nan 8.290 nan 0.000 0.525 14 Y N -0.112 120.077 120.300 -0.185 0.000 2.334 14 Y HA 0.579 5.129 4.550 0.000 0.000 0.328 14 Y C 1.772 177.550 175.900 -0.204 0.000 1.130 14 Y CA -0.571 57.401 58.100 -0.214 0.000 1.163 14 Y CB 0.941 39.227 38.460 -0.290 0.000 1.207 14 Y HN 0.185 nan 8.280 nan 0.000 0.471 15 I N -0.987 119.634 120.570 0.085 0.000 4.070 15 I HA 0.646 4.816 4.170 -0.000 0.000 0.328 15 I C 0.445 176.750 176.117 0.313 0.000 1.298 15 I CA 0.066 61.471 61.300 0.176 0.000 1.173 15 I CB 0.391 38.425 38.000 0.057 0.000 1.051 15 I HN 0.417 nan 8.210 nan 0.000 0.409 16 A N 1.594 124.541 122.820 0.212 0.000 2.556 16 A HA 0.596 4.916 4.320 -0.000 0.000 0.294 16 A C -1.229 176.386 177.584 0.052 0.000 1.091 16 A CA -0.521 51.666 52.037 0.250 0.000 0.704 16 A CB 1.184 20.262 19.000 0.131 0.000 1.300 16 A HN 0.362 nan 8.150 nan 0.000 0.406 17 D N 0.068 120.507 120.400 0.066 0.000 2.447 17 D HA 0.172 4.812 4.640 -0.000 0.000 0.265 17 D C 0.924 177.152 176.300 -0.120 0.000 1.250 17 D CA -0.166 53.749 54.000 -0.142 0.000 1.046 17 D CB 0.395 41.153 40.800 -0.070 0.000 1.095 17 D HN 0.534 nan 8.370 nan 0.000 0.555 18 K N -0.652 119.652 120.400 -0.161 0.000 2.515 18 K HA -0.046 4.274 4.320 -0.000 0.000 0.196 18 K C 1.024 177.586 176.600 -0.063 0.000 1.038 18 K CA 0.616 56.825 56.287 -0.130 0.000 0.967 18 K CB -0.107 32.305 32.500 -0.148 0.000 0.780 18 K HN 0.286 nan 8.250 nan 0.000 0.483 19 R N 0.266 120.745 120.500 -0.034 0.000 2.393 19 R HA 0.110 4.450 4.340 -0.000 0.000 0.244 19 R C 0.528 176.830 176.300 0.003 0.000 0.920 19 R CA 0.333 56.426 56.100 -0.011 0.000 1.076 19 R CB 0.616 30.916 30.300 -0.001 0.000 1.119 19 R HN 0.438 nan 8.270 nan 0.000 0.524 20 G N 1.796 110.600 108.800 0.006 0.000 2.153 20 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 20 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 20 G C -0.032 174.893 174.900 0.041 0.000 0.994 20 G CA 0.347 45.459 45.100 0.021 0.000 0.698 20 G HN 0.082 nan 8.290 nan 0.000 0.521 21 K N -0.545 119.895 120.400 0.067 0.000 2.132 21 K HA 0.724 5.044 4.320 -0.000 0.000 0.241 21 K C 1.095 177.763 176.600 0.114 0.000 1.000 21 K CA -0.905 55.422 56.287 0.066 0.000 0.911 21 K CB 1.029 33.566 32.500 0.061 0.000 1.093 21 K HN 0.130 nan 8.250 nan 0.000 0.460 22 L N 1.332 122.508 121.223 -0.078 0.000 3.168 22 L HA 0.129 4.469 4.340 -0.000 0.000 0.277 22 L C 0.409 176.906 176.870 -0.622 0.000 1.245 22 L CA -0.126 54.432 54.840 -0.470 0.000 1.035 22 L CB 0.386 42.164 42.059 -0.468 0.000 1.399 22 L HN 0.418 nan 8.230 nan 0.000 0.580 23 D N 1.202 121.476 120.400 -0.211 0.000 2.178 23 D HA -0.202 4.438 4.640 -0.000 0.000 0.201 23 D C 2.002 178.238 176.300 -0.107 0.000 0.980 23 D CA 1.200 55.170 54.000 -0.050 0.000 0.842 23 D CB -0.027 40.826 40.800 0.089 0.000 0.948 23 D HN 0.557 nan 8.370 nan 0.000 0.472 24 W N 1.505 122.742 121.300 -0.105 0.000 2.387 24 W HA -0.093 4.567 4.660 0.000 0.000 0.272 24 W C 1.486 177.868 176.519 -0.229 0.000 1.224 24 W CA 0.166 57.439 57.345 -0.120 0.000 1.210 24 W CB -1.242 28.138 29.460 -0.133 0.000 1.125 24 W HN -0.003 nan 8.180 nan 0.000 0.572 25 L N 0.872 121.405 121.223 -1.150 0.000 2.127 25 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 25 L C 2.426 179.060 176.870 -0.394 0.000 1.089 25 L CA 1.410 55.605 54.840 -1.074 0.000 0.757 25 L CB -1.069 40.273 42.059 -1.196 0.000 0.899 25 L HN 0.058 nan 8.230 nan 0.000 0.434 26 H N -0.989 118.005 119.070 -0.127 0.000 2.543 26 H HA 0.042 4.598 4.556 0.000 0.000 0.269 26 H C 2.281 177.650 175.328 0.069 0.000 1.005 26 H CA 0.858 56.901 56.048 -0.008 0.000 1.146 26 H CB 0.013 29.753 29.762 -0.036 0.000 1.353 26 H HN 0.400 nan 8.280 nan 0.000 0.595 27 S N -0.258 115.564 115.700 0.204 0.000 2.453 27 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 27 S C 0.991 175.704 174.600 0.190 0.000 1.005 27 S CA -0.030 58.298 58.200 0.213 0.000 0.949 27 S CB -0.170 63.192 63.200 0.269 0.000 0.774 27 S HN -0.007 nan 8.310 nan 0.000 0.510 28 V N 4.371 124.410 119.914 0.209 0.000 2.417 28 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 28 V C -2.227 173.926 176.094 0.098 0.000 1.024 28 V CA -2.158 60.212 62.300 0.117 0.000 0.861 28 V CB 1.570 33.416 31.823 0.038 0.000 0.985 28 V HN 0.321 nan 8.190 nan 0.000 0.436 29 P HA 0.216 nan 4.420 nan 0.000 0.271 29 P C -0.705 176.619 177.300 0.041 0.000 1.216 29 P CA -0.186 62.947 63.100 0.054 0.000 0.771 29 P CB 0.710 32.431 31.700 0.035 0.000 0.864 30 N N 3.302 122.031 118.700 0.047 0.000 2.703 30 N HA 0.165 4.905 4.740 -0.000 0.000 0.283 30 N C -1.597 173.930 175.510 0.028 0.000 1.851 30 N CA -1.816 51.254 53.050 0.034 0.000 0.826 30 N CB 0.209 38.720 38.487 0.040 0.000 1.239 30 N HN 0.116 nan 8.380 nan 0.000 0.495 31 P HA -0.058 nan 4.420 nan 0.000 0.216 31 P C 0.061 177.368 177.300 0.011 0.000 1.150 31 P CA 1.239 64.347 63.100 0.013 0.000 0.837 31 P CB 0.304 32.010 31.700 0.010 0.000 0.786 32 N N -0.632 118.076 118.700 0.012 0.000 2.314 32 N HA 0.055 4.795 4.740 -0.000 0.000 0.200 32 N C -0.429 175.089 175.510 0.014 0.000 1.135 32 N CA -0.112 52.944 53.050 0.011 0.000 0.835 32 N CB -0.691 37.802 38.487 0.010 0.000 0.989 32 N HN 0.086 nan 8.380 nan 0.000 0.478 33 N N -0.472 118.238 118.700 0.017 0.000 2.727 33 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 33 N C -1.063 174.461 175.510 0.025 0.000 1.048 33 N CA -0.058 53.004 53.050 0.020 0.000 0.714 33 N CB -1.107 37.390 38.487 0.017 0.000 0.959 33 N HN -0.016 nan 8.380 nan 0.000 0.544 34 V N 0.400 120.328 119.914 0.024 0.000 2.599 34 V HA -0.017 4.103 4.120 -0.000 0.000 0.300 34 V C 0.856 176.975 176.094 0.041 0.000 1.034 34 V CA 0.162 62.479 62.300 0.027 0.000 1.115 34 V CB 0.989 32.824 31.823 0.020 0.000 0.934 34 V HN 0.254 nan 8.190 nan 0.000 0.485 35 D N 2.913 123.343 120.400 0.051 0.000 2.264 35 D HA 0.338 4.978 4.640 -0.000 0.000 0.250 35 D C 0.671 177.025 176.300 0.089 0.000 1.113 35 D CA -0.129 53.917 54.000 0.078 0.000 0.871 35 D CB 1.223 42.067 40.800 0.074 0.000 1.167 35 D HN 0.713 nan 8.370 nan 0.000 0.447 36 T N 0.863 115.499 114.554 0.137 0.000 3.308 36 T HA 0.515 4.865 4.350 -0.000 0.000 0.270 36 T C 1.059 175.934 174.700 0.292 0.000 0.992 36 T CA -0.058 62.137 62.100 0.159 0.000 0.931 36 T CB 0.247 69.186 68.868 0.118 0.000 1.142 36 T HN 0.593 nan 8.240 nan 0.000 0.525 37 G N 0.750 109.687 108.800 0.228 0.000 2.336 37 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.194 37 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.194 37 G C 0.336 175.137 174.900 -0.165 0.000 0.999 37 G CA 0.012 45.199 45.100 0.144 0.000 0.669 37 G HN 0.388 nan 8.290 nan 0.000 0.482 38 F N 2.296 122.113 119.950 -0.222 0.000 2.134 38 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 38 F C 2.634 178.283 175.800 -0.251 0.000 1.097 38 F CA 2.531 60.307 58.000 -0.374 0.000 1.264 38 F CB -0.227 38.707 39.000 -0.109 0.000 1.001 38 F HN 0.086 nan 8.300 nan 0.000 0.479 39 V N 0.438 120.277 119.914 -0.125 0.000 2.343 39 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 39 V C 2.716 178.665 176.094 -0.241 0.000 1.051 39 V CA 1.787 63.980 62.300 -0.177 0.000 1.036 39 V CB -1.921 29.881 31.823 -0.035 0.000 0.654 39 V HN 0.431 nan 8.190 nan 0.000 0.451 40 A N -0.064 122.638 122.820 -0.198 0.000 1.929 40 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 40 A C 1.423 178.857 177.584 -0.250 0.000 1.176 40 A CA 0.903 52.837 52.037 -0.172 0.000 0.628 40 A CB -0.402 18.537 19.000 -0.102 0.000 0.816 40 A HN 0.438 nan 8.150 nan 0.000 0.444 44 R N 1.543 121.990 120.500 -0.087 0.000 2.075 44 R HA 0.126 4.466 4.340 -0.000 0.000 0.226 44 R C 0.867 177.157 176.300 -0.015 0.000 1.114 44 R CA 1.193 57.263 56.100 -0.050 0.000 0.972 44 R CB 0.090 30.355 30.300 -0.059 0.000 0.869 44 R HN 0.106 nan 8.270 nan 0.000 0.437 45 V N -0.074 119.828 119.914 -0.019 0.000 2.881 45 V HA 0.122 4.242 4.120 -0.000 0.000 0.303 45 V C 0.167 176.325 176.094 0.107 0.000 1.070 45 V CA -0.289 62.044 62.300 0.055 0.000 1.074 45 V CB 1.571 33.443 31.823 0.082 0.000 1.012 45 V HN 0.156 nan 8.190 nan 0.000 0.482 46 D N 2.299 122.809 120.400 0.183 0.000 2.346 46 D HA 0.333 4.973 4.640 -0.000 0.000 0.206 46 D C 0.742 177.303 176.300 0.435 0.000 1.001 46 D CA 1.523 55.699 54.000 0.294 0.000 0.871 46 D CB 1.066 42.059 40.800 0.321 0.000 0.943 46 D HN 1.004 nan 8.370 nan 0.000 0.518 47 G N -0.246 108.749 108.800 0.326 0.000 2.441 47 G HA2 0.459 4.419 3.960 -0.000 0.000 0.294 47 G HA3 0.459 4.419 3.960 -0.000 0.000 0.294 47 G C -2.100 172.909 174.900 0.183 0.000 1.393 47 G CA -0.735 44.511 45.100 0.243 0.000 0.796 47 G HN -0.016 nan 8.290 nan 0.000 0.494 48 L N -0.196 121.062 121.223 0.058 0.000 2.354 48 L HA 0.807 5.147 4.340 -0.000 0.000 0.269 48 L C 0.260 177.150 176.870 0.033 0.000 1.005 48 L CA -0.706 54.091 54.840 -0.071 0.000 0.819 48 L CB 2.091 43.925 42.059 -0.375 0.000 1.311 48 L HN 0.477 nan 8.230 nan 0.000 0.423 52 R N -0.408 120.091 120.500 -0.001 0.000 2.115 52 R HA -0.015 4.325 4.340 -0.000 0.000 0.230 52 R C 2.275 178.565 176.300 -0.016 0.000 1.111 52 R CA 1.827 57.921 56.100 -0.011 0.000 0.976 52 R CB -0.304 29.990 30.300 -0.010 0.000 0.870 52 R HN 0.641 nan 8.270 nan 0.000 0.445 53 N N -1.155 117.538 118.700 -0.012 0.000 2.104 53 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 53 N C 1.339 176.839 175.510 -0.017 0.000 1.024 53 N CA 1.937 54.979 53.050 -0.013 0.000 0.853 53 N CB -0.044 38.440 38.487 -0.006 0.000 1.008 53 N HN 0.128 nan 8.380 nan 0.000 0.424 54 T N 1.029 115.571 114.554 -0.020 0.000 2.812 54 T HA -0.048 4.302 4.350 -0.000 0.000 0.264 54 T C 1.859 176.550 174.700 -0.015 0.000 1.042 54 T CA 0.439 62.525 62.100 -0.024 0.000 1.140 54 T CB -0.299 68.543 68.868 -0.043 0.000 0.870 54 T HN 0.093 nan 8.240 nan 0.000 0.445 55 L N 1.646 122.861 121.223 -0.012 0.000 2.012 55 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 55 L C 0.608 177.466 176.870 -0.021 0.000 1.073 55 L CA 1.676 56.521 54.840 0.009 0.000 0.748 55 L CB -0.719 41.339 42.059 -0.001 0.000 0.891 55 L HN 0.100 nan 8.230 nan 0.000 0.431 59 L N 3.265 124.498 121.223 0.016 0.000 2.559 59 L HA 0.467 4.807 4.340 -0.000 0.000 0.274 59 L C 0.335 177.134 176.870 -0.118 0.000 1.205 59 L CA 1.445 56.209 54.840 -0.127 0.000 0.907 59 L CB 0.566 42.415 42.059 -0.350 0.000 1.153 59 L HN 0.646 nan 8.230 nan 0.000 0.490 60 S N 1.694 117.349 115.700 -0.076 0.000 2.615 60 S HA 0.427 4.897 4.470 -0.000 0.000 0.269 60 S C 0.335 174.904 174.600 -0.051 0.000 1.161 60 S CA -0.814 57.318 58.200 -0.114 0.000 0.817 60 S CB 0.604 63.797 63.200 -0.012 0.000 1.131 60 S HN 0.309 nan 8.310 nan 0.000 0.467 61 F N 1.261 121.252 119.950 0.067 0.000 2.234 61 F HA 0.127 4.654 4.527 0.000 0.000 0.299 61 F C 2.484 178.326 175.800 0.071 0.000 1.087 61 F CA 1.907 59.949 58.000 0.071 0.000 1.340 61 F CB -0.611 38.415 39.000 0.043 0.000 1.031 61 F HN 0.894 nan 8.300 nan 0.000 0.500 62 D N -0.855 119.691 120.400 0.243 0.000 2.460 62 D HA 0.247 4.887 4.640 -0.000 0.000 0.229 62 D C 0.219 176.592 176.300 0.120 0.000 1.170 62 D CA -0.003 54.089 54.000 0.154 0.000 0.827 62 D CB -0.956 39.914 40.800 0.117 0.000 0.973 62 D HN 0.302 nan 8.370 nan 0.000 0.496 63 C N 1.410 120.800 119.300 0.151 0.000 2.330 63 C HA 0.535 4.995 4.460 -0.000 0.000 0.344 63 C C -0.865 174.225 174.990 0.167 0.000 1.273 63 C CA -0.826 58.287 59.018 0.158 0.000 1.879 63 C CB 0.356 28.238 27.740 0.237 0.000 2.376 63 C HN 0.455 nan 8.230 nan 0.000 0.534 64 D N 5.605 126.077 120.400 0.119 0.000 2.412 64 D HA 0.099 4.739 4.640 -0.000 0.000 0.224 64 D C -0.072 176.318 176.300 0.150 0.000 1.093 64 D CA 0.006 54.079 54.000 0.121 0.000 0.850 64 D CB 0.685 41.520 40.800 0.057 0.000 1.046 64 D HN 0.784 nan 8.370 nan 0.000 0.507 65 W N 5.429 126.742 121.300 0.021 0.000 2.443 65 W HA -0.014 4.646 4.660 0.000 0.000 0.335 65 W C -1.603 174.871 176.519 -0.076 0.000 1.382 65 W CA -0.951 56.410 57.345 0.026 0.000 1.305 65 W CB 0.776 30.289 29.460 0.088 0.000 1.283 65 W HN 0.338 nan 8.180 nan 0.000 0.567 66 P HA 0.023 nan 4.420 nan 0.000 0.261 66 P C -1.024 175.905 177.300 -0.618 0.000 1.268 66 P CA 0.574 63.276 63.100 -0.662 0.000 0.833 66 P CB 0.209 31.401 31.700 -0.846 0.000 1.231 67 Y N 0.594 120.685 120.300 -0.349 0.000 2.331 67 Y HA 0.282 4.832 4.550 -0.000 0.000 0.338 67 Y C 1.750 177.729 175.900 0.132 0.000 0.992 67 Y CA -0.780 57.272 58.100 -0.080 0.000 1.121 67 Y CB 1.374 39.740 38.460 -0.155 0.000 1.184 67 Y HN -0.145 nan 8.280 nan 0.000 0.469 68 S N 0.702 116.555 115.700 0.254 0.000 2.593 68 S HA 0.225 4.695 4.470 -0.000 0.000 0.217 68 S C 0.288 175.009 174.600 0.202 0.000 0.966 68 S CA -0.112 58.209 58.200 0.202 0.000 0.914 68 S CB -0.005 63.260 63.200 0.107 0.000 0.776 68 S HN 0.364 nan 8.310 nan 0.000 0.523 69 K N 1.635 122.171 120.400 0.226 0.000 2.340 69 K HA 0.587 4.907 4.320 -0.000 0.000 0.244 69 K C -3.246 173.452 176.600 0.163 0.000 0.973 69 K CA -2.501 53.894 56.287 0.179 0.000 0.828 69 K CB 0.680 33.269 32.500 0.148 0.000 1.226 69 K HN -0.047 nan 8.250 nan 0.000 0.437 70 P HA 0.089 nan 4.420 nan 0.000 0.269 70 P C -0.597 176.513 177.300 -0.317 0.000 1.209 70 P CA -0.337 62.691 63.100 -0.120 0.000 0.776 70 P CB 0.445 31.822 31.700 -0.539 0.000 0.876 71 V N 4.432 124.226 119.914 -0.199 0.000 2.347 71 V HA 0.287 4.407 4.120 -0.000 0.000 0.280 71 V C -0.250 175.661 176.094 -0.305 0.000 1.021 71 V CA -0.304 61.862 62.300 -0.223 0.000 0.847 71 V CB -0.053 31.780 31.823 0.017 0.000 0.990 71 V HN 0.329 nan 8.190 nan 0.000 0.444 72 F N 4.166 124.134 119.950 0.031 0.000 2.411 72 F HA 0.518 5.045 4.527 0.000 0.000 0.350 72 F C 0.273 176.082 175.800 0.016 0.000 1.114 72 F CA -0.591 57.430 58.000 0.036 0.000 1.135 72 F CB 1.424 40.407 39.000 -0.029 0.000 1.120 72 F HN 0.148 nan 8.300 nan 0.000 0.495 73 V N 5.277 125.300 119.914 0.183 0.000 2.417 73 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 73 V C -0.099 176.055 176.094 0.100 0.000 1.024 73 V CA -0.857 61.501 62.300 0.096 0.000 0.861 73 V CB 1.941 33.790 31.823 0.044 0.000 0.985 73 V HN 0.573 nan 8.190 nan 0.000 0.436 74 L N 4.500 125.775 121.223 0.087 0.000 2.312 74 L HA 0.455 4.795 4.340 -0.000 0.000 0.287 74 L C 0.189 177.090 176.870 0.052 0.000 1.091 74 L CA 0.426 55.314 54.840 0.080 0.000 0.846 74 L CB 0.971 43.091 42.059 0.102 0.000 1.219 74 L HN 0.707 nan 8.230 nan 0.000 0.439 75 S N 2.370 118.096 115.700 0.043 0.000 2.619 75 S HA 0.329 4.799 4.470 -0.000 0.000 0.280 75 S C 0.397 175.011 174.600 0.024 0.000 1.150 75 S CA -0.743 57.474 58.200 0.027 0.000 0.978 75 S CB 1.326 64.536 63.200 0.016 0.000 1.041 75 S HN 0.635 nan 8.310 nan 0.000 0.485 76 N N 2.686 121.397 118.700 0.018 0.000 2.250 76 N HA 0.139 4.879 4.740 -0.000 0.000 0.181 76 N C 1.242 176.758 175.510 0.010 0.000 1.017 76 N CA 1.478 54.536 53.050 0.014 0.000 0.866 76 N CB -0.460 38.033 38.487 0.011 0.000 0.985 76 N HN 0.847 nan 8.380 nan 0.000 0.429 80 E N 0.262 120.454 120.200 -0.014 0.000 2.375 80 E HA 0.649 4.999 4.350 -0.000 0.000 0.280 80 E C -1.602 174.973 176.600 -0.042 0.000 0.972 80 E CA -1.037 55.350 56.400 -0.022 0.000 0.782 80 E CB 2.015 31.705 29.700 -0.016 0.000 1.229 80 E HN 0.018 nan 8.360 nan 0.000 0.439 81 V N 2.890 122.769 119.914 -0.059 0.000 2.546 81 V HA 0.345 4.465 4.120 -0.000 0.000 0.284 81 V C -1.751 174.302 176.094 -0.068 0.000 1.050 81 V CA -1.361 60.885 62.300 -0.091 0.000 0.981 81 V CB 0.834 32.566 31.823 -0.152 0.000 0.990 81 V HN 0.715 nan 8.190 nan 0.000 0.474 82 P HA 0.073 nan 4.420 nan 0.000 0.269 82 P C -0.582 176.747 177.300 0.048 0.000 1.215 82 P CA -0.417 62.669 63.100 -0.023 0.000 0.780 82 P CB 0.453 32.109 31.700 -0.074 0.000 0.898 83 Q N 0.911 120.737 119.800 0.042 0.000 2.283 83 Q HA 0.264 4.604 4.340 -0.000 0.000 0.301 83 Q C 1.237 177.265 176.000 0.047 0.000 1.063 83 Q CA 1.895 57.714 55.803 0.027 0.000 0.952 83 Q CB -0.635 28.118 28.738 0.024 0.000 1.166 83 Q HN 0.852 nan 8.270 nan 0.000 0.381 84 G N 2.822 111.564 108.800 -0.098 0.000 2.213 84 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.236 84 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.236 84 G C 0.141 174.626 174.900 -0.692 0.000 0.991 84 G CA 0.284 45.176 45.100 -0.345 0.000 0.629 84 G HN 0.661 nan 8.290 nan 0.000 0.517 85 Y N 0.501 120.631 120.300 -0.284 0.000 2.626 85 Y HA 0.405 4.955 4.550 -0.000 0.000 0.248 85 Y C 1.898 177.531 175.900 -0.444 0.000 1.147 85 Y CA 0.416 58.253 58.100 -0.439 0.000 1.219 85 Y CB 0.623 38.799 38.460 -0.473 0.000 1.279 85 Y HN 0.306 nan 8.280 nan 0.000 0.541 86 E N 0.485 120.541 120.200 -0.240 0.000 2.268 86 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 86 E C 0.977 177.352 176.600 -0.374 0.000 0.995 86 E CA 1.518 57.750 56.400 -0.281 0.000 0.836 86 E CB -0.071 29.541 29.700 -0.146 0.000 0.763 86 E HN 0.494 nan 8.360 nan 0.000 0.491 87 D N -0.575 119.659 120.400 -0.277 0.000 2.368 87 D HA 0.035 4.675 4.640 -0.000 0.000 0.218 87 D C 0.908 177.125 176.300 -0.138 0.000 1.112 87 D CA 0.128 54.059 54.000 -0.114 0.000 0.834 87 D CB 0.203 41.001 40.800 -0.003 0.000 0.953 87 D HN 0.014 nan 8.370 nan 0.000 0.505 88 K N -0.553 119.591 120.400 -0.427 0.000 2.424 88 K HA 0.242 4.562 4.320 -0.000 0.000 0.198 88 K C -0.303 176.105 176.600 -0.319 0.000 1.190 88 K CA 0.173 56.259 56.287 -0.334 0.000 0.935 88 K CB 1.858 33.902 32.500 -0.761 0.000 1.087 88 K HN -0.066 nan 8.250 nan 0.000 0.524 89 V N 1.916 121.404 119.914 -0.710 0.000 2.638 89 V HA 0.416 4.536 4.120 -0.000 0.000 0.306 89 V C -1.468 174.118 176.094 -0.848 0.000 1.052 89 V CA -0.790 61.216 62.300 -0.490 0.000 0.885 89 V CB 1.453 33.111 31.823 -0.276 0.000 0.999 89 V HN 0.003 nan 8.190 nan 0.000 0.424 90 F N 4.069 123.959 119.950 -0.101 0.000 2.518 90 F HA 0.591 5.118 4.527 -0.000 0.000 0.323 90 F C -0.036 175.822 175.800 0.096 0.000 1.129 90 F CA -0.693 57.308 58.000 0.002 0.000 0.920 90 F CB 1.639 40.651 39.000 0.020 0.000 1.160 90 F HN 0.176 nan 8.300 nan 0.000 0.440 91 L N 4.520 125.865 121.223 0.202 0.000 2.367 91 L HA 0.596 4.936 4.340 -0.000 0.000 0.275 91 L C -0.236 176.737 176.870 0.171 0.000 1.129 91 L CA -0.767 54.160 54.840 0.145 0.000 0.839 91 L CB 0.839 42.945 42.059 0.079 0.000 1.133 91 L HN 0.493 nan 8.230 nan 0.000 0.453 92 V N -0.272 119.726 119.914 0.140 0.000 2.823 92 V HA 0.977 5.097 4.120 -0.000 0.000 0.312 92 V C -0.327 175.800 176.094 0.056 0.000 1.072 92 V CA -0.757 61.594 62.300 0.086 0.000 0.937 92 V CB 1.355 33.212 31.823 0.057 0.000 1.013 92 V HN 0.756 nan 8.190 nan 0.000 0.430 93 K N 0.935 121.354 120.400 0.032 0.000 2.464 93 K HA 1.006 5.326 4.320 -0.000 0.000 0.253 93 K C 0.198 176.801 176.600 0.005 0.000 0.933 93 K CA 0.052 56.351 56.287 0.021 0.000 0.801 93 K CB 1.340 33.852 32.500 0.021 0.000 1.271 93 K HN 2.731 nan 8.250 nan 0.000 0.430 94 G N 0.598 109.397 108.800 -0.001 0.000 2.280 94 G HA2 0.093 4.053 3.960 -0.000 0.000 0.277 94 G HA3 0.093 4.053 3.960 -0.000 0.000 0.277 94 G C -1.158 173.727 174.900 -0.025 0.000 1.288 94 G CA -0.513 44.580 45.100 -0.012 0.000 1.075 94 G HN 0.738 nan 8.290 nan 0.000 0.480 95 K N 0.489 120.867 120.400 -0.036 0.000 2.298 95 K HA 0.474 4.794 4.320 -0.000 0.000 0.280 95 K C 1.667 178.216 176.600 -0.084 0.000 1.032 95 K CA -0.491 55.762 56.287 -0.056 0.000 0.958 95 K CB 1.227 33.696 32.500 -0.053 0.000 0.978 95 K HN 0.395 nan 8.250 nan 0.000 0.472 96 L N 2.110 123.253 121.223 -0.133 0.000 2.043 96 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 96 L C 2.122 178.878 176.870 -0.190 0.000 1.075 96 L CA 1.243 55.948 54.840 -0.224 0.000 0.752 96 L CB -0.499 41.297 42.059 -0.439 0.000 0.891 96 L HN 0.521 nan 8.230 nan 0.000 0.432 97 V N -0.143 119.679 119.914 -0.153 0.000 2.343 97 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 97 V C 2.167 178.217 176.094 -0.072 0.000 1.051 97 V CA 1.991 64.225 62.300 -0.110 0.000 1.036 97 V CB -0.540 31.231 31.823 -0.087 0.000 0.654 97 V HN 0.452 nan 8.190 nan 0.000 0.451 98 D N 0.005 120.368 120.400 -0.063 0.000 2.097 98 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 98 D C 2.069 178.341 176.300 -0.047 0.000 0.989 98 D CA 1.415 55.388 54.000 -0.045 0.000 0.827 98 D CB -0.251 40.526 40.800 -0.038 0.000 0.966 98 D HN 0.399 nan 8.370 nan 0.000 0.456 99 I N 0.635 121.171 120.570 -0.056 0.000 2.226 99 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 99 I C 2.356 178.436 176.117 -0.063 0.000 1.100 99 I CA 0.813 62.077 61.300 -0.059 0.000 1.374 99 I CB -0.127 37.847 38.000 -0.044 0.000 1.057 99 I HN -0.044 nan 8.210 nan 0.000 0.413 100 I N 0.562 121.106 120.570 -0.043 0.000 2.252 100 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 100 I C 2.779 178.890 176.117 -0.010 0.000 1.102 100 I CA 1.257 62.553 61.300 -0.007 0.000 1.385 100 I CB -0.512 37.500 38.000 0.019 0.000 1.064 100 I HN 0.160 nan 8.210 nan 0.000 0.414 101 A N 0.405 123.213 122.820 -0.020 0.000 1.908 101 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 101 A C 1.983 179.560 177.584 -0.012 0.000 1.181 101 A CA 2.461 54.491 52.037 -0.012 0.000 0.627 101 A CB -0.762 18.228 19.000 -0.016 0.000 0.818 101 A HN 0.463 nan 8.150 nan 0.000 0.445 102 D N -0.370 120.013 120.400 -0.027 0.000 2.097 102 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 102 D C 1.899 178.184 176.300 -0.025 0.000 0.984 102 D CA 1.238 55.220 54.000 -0.029 0.000 0.826 102 D CB -0.178 40.595 40.800 -0.045 0.000 0.973 102 D HN 0.403 nan 8.370 nan 0.000 0.460 103 L N 0.219 121.400 121.223 -0.071 0.000 2.012 103 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 103 L C 2.220 179.154 176.870 0.107 0.000 1.073 103 L CA 1.445 56.259 54.840 -0.042 0.000 0.748 103 L CB -0.703 41.222 42.059 -0.223 0.000 0.891 103 L HN 0.164 nan 8.230 nan 0.000 0.431 104 N N -0.079 118.655 118.700 0.057 0.000 2.104 104 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 104 N C 1.924 177.449 175.510 0.025 0.000 1.024 104 N CA 1.025 54.107 53.050 0.053 0.000 0.853 104 N CB -0.209 38.301 38.487 0.037 0.000 1.008 104 N HN 0.342 nan 8.380 nan 0.000 0.424 105 A N 1.479 124.311 122.820 0.018 0.000 1.972 105 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 105 A C 1.840 179.424 177.584 -0.001 0.000 1.169 105 A CA 1.311 53.351 52.037 0.005 0.000 0.635 105 A CB -0.158 18.844 19.000 0.004 0.000 0.810 105 A HN 0.210 nan 8.150 nan 0.000 0.446 106 K N -1.527 118.889 120.400 0.027 0.000 2.444 106 K HA 0.241 4.561 4.320 -0.000 0.000 0.193 106 K C 0.947 177.450 176.600 -0.162 0.000 1.024 106 K CA 0.460 56.754 56.287 0.011 0.000 1.077 106 K CB 0.030 32.629 32.500 0.165 0.000 0.833 106 K HN 0.645 nan 8.250 nan 0.000 0.517 107 G N 1.073 109.779 108.800 -0.157 0.000 2.159 107 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.227 107 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.227 107 G C -0.219 174.462 174.900 -0.365 0.000 0.986 107 G CA -0.581 44.357 45.100 -0.270 0.000 0.651 107 G HN 0.204 nan 8.290 nan 0.000 0.523 108 F N 1.858 121.813 119.950 0.008 0.000 2.384 108 F HA 0.429 4.956 4.527 -0.000 0.000 0.359 108 F C 1.169 176.985 175.800 0.025 0.000 1.143 108 F CA -0.516 57.506 58.000 0.037 0.000 1.216 108 F CB 0.319 39.342 39.000 0.039 0.000 1.512 108 F HN 0.101 nan 8.300 nan 0.000 0.573 109 N N 0.781 119.560 118.700 0.132 0.000 2.439 109 N HA 0.026 4.766 4.740 -0.000 0.000 0.176 109 N C -0.160 175.416 175.510 0.110 0.000 1.029 109 N CA 0.130 53.234 53.050 0.090 0.000 0.886 109 N CB 0.341 38.847 38.487 0.033 0.000 1.057 109 N HN 0.429 nan 8.380 nan 0.000 0.437 110 E N 1.304 121.575 120.200 0.119 0.000 2.081 110 E HA 0.333 4.683 4.350 -0.000 0.000 0.276 110 E C -1.116 175.582 176.600 0.162 0.000 0.950 110 E CA -0.176 56.296 56.400 0.120 0.000 0.776 110 E CB 1.264 31.012 29.700 0.079 0.000 1.094 110 E HN 0.125 nan 8.360 nan 0.000 0.402 111 L N 3.373 124.696 121.223 0.167 0.000 2.341 111 L HA 0.339 4.679 4.340 -0.000 0.000 0.278 111 L C -0.853 176.129 176.870 0.186 0.000 1.005 111 L CA -1.250 53.699 54.840 0.182 0.000 0.818 111 L CB 1.034 43.192 42.059 0.166 0.000 1.259 111 L HN 0.532 nan 8.230 nan 0.000 0.418 112 Y N 5.359 125.674 120.300 0.024 0.000 2.535 112 Y HA 0.364 4.914 4.550 -0.000 0.000 0.349 112 Y C -0.366 175.496 175.900 -0.063 0.000 0.992 112 Y CA -1.472 56.624 58.100 -0.006 0.000 1.248 112 Y CB 0.213 38.667 38.460 -0.010 0.000 1.124 112 Y HN 0.245 nan 8.280 nan 0.000 0.520 113 I N 6.249 126.837 120.570 0.030 0.000 2.352 113 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 113 I C -0.071 175.916 176.117 -0.216 0.000 1.036 113 I CA -0.188 60.947 61.300 -0.274 0.000 1.336 113 I CB 0.600 38.271 38.000 -0.548 0.000 1.407 113 I HN 0.551 nan 8.210 nan 0.000 0.497 114 D N 3.851 124.059 120.400 -0.319 0.000 2.671 114 D HA 0.745 5.385 4.640 -0.000 0.000 0.232 114 D C -0.336 175.866 176.300 -0.163 0.000 1.114 114 D CA 0.134 53.982 54.000 -0.253 0.000 0.858 114 D CB 2.241 42.765 40.800 -0.459 0.000 1.544 114 D HN 0.859 nan 8.370 nan 0.000 0.471 115 G N 0.627 109.370 108.800 -0.096 0.000 2.906 115 G HA2 0.244 4.204 3.960 -0.000 0.000 0.686 115 G HA3 0.244 4.204 3.960 -0.000 0.000 0.686 115 G C 0.749 175.619 174.900 -0.049 0.000 1.170 115 G CA -0.053 45.010 45.100 -0.062 0.000 0.775 115 G HN 0.739 nan 8.290 nan 0.000 0.630 116 G N -0.200 108.576 108.800 -0.040 0.000 2.421 116 G HA2 0.044 4.004 3.960 -0.000 0.000 0.216 116 G HA3 0.044 4.004 3.960 -0.000 0.000 0.216 116 G C 1.940 176.836 174.900 -0.007 0.000 1.171 116 G CA 2.329 47.403 45.100 -0.044 0.000 0.775 116 G HN 1.452 nan 8.290 nan 0.000 0.543 117 V N 0.975 120.896 119.914 0.011 0.000 2.358 117 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 117 V C 3.135 179.271 176.094 0.070 0.000 1.047 117 V CA 2.297 64.620 62.300 0.037 0.000 1.035 117 V CB -0.948 30.895 31.823 0.033 0.000 0.658 117 V HN 0.388 nan 8.190 nan 0.000 0.452 118 T N 0.401 114.993 114.554 0.063 0.000 2.737 118 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 118 T C 1.867 176.668 174.700 0.168 0.000 1.038 118 T CA 1.720 63.895 62.100 0.125 0.000 1.144 118 T CB -0.272 68.620 68.868 0.040 0.000 0.866 118 T HN 0.328 nan 8.240 nan 0.000 0.434 119 I N 1.116 121.711 120.570 0.043 0.000 2.163 119 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 119 I C 2.843 179.058 176.117 0.164 0.000 1.085 119 I CA 1.467 62.800 61.300 0.055 0.000 1.347 119 I CB -0.454 37.534 38.000 -0.020 0.000 1.044 119 I HN 0.290 nan 8.210 nan 0.000 0.408 120 Q N 0.421 120.296 119.800 0.125 0.000 2.096 120 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 120 Q C 2.058 178.151 176.000 0.155 0.000 0.982 120 Q CA 1.613 57.501 55.803 0.141 0.000 0.850 120 Q CB -0.175 28.621 28.738 0.097 0.000 0.901 120 Q HN 0.489 nan 8.270 nan 0.000 0.422 121 N N -0.121 118.680 118.700 0.168 0.000 2.142 121 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 121 N C 1.477 177.074 175.510 0.146 0.000 1.023 121 N CA 1.008 54.143 53.050 0.141 0.000 0.852 121 N CB -0.291 38.270 38.487 0.124 0.000 0.998 121 N HN 0.143 nan 8.380 nan 0.000 0.424 122 F N 1.533 121.509 119.950 0.044 0.000 2.095 122 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 122 F C 2.287 178.122 175.800 0.059 0.000 1.104 122 F CA 0.846 58.876 58.000 0.050 0.000 1.232 122 F CB -0.710 38.327 39.000 0.062 0.000 0.987 122 F HN -0.018 nan 8.300 nan 0.000 0.475 123 L N -0.340 121.043 121.223 0.268 0.000 2.083 123 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 123 L C 2.196 179.132 176.870 0.110 0.000 1.083 123 L CA 1.426 56.381 54.840 0.192 0.000 0.752 123 L CB -0.646 41.543 42.059 0.217 0.000 0.899 123 L HN 0.099 nan 8.230 nan 0.000 0.433 124 K N -0.080 120.372 120.400 0.087 0.000 2.360 124 K HA -0.134 4.186 4.320 -0.000 0.000 0.201 124 K C 1.206 177.811 176.600 0.008 0.000 1.046 124 K CA 0.931 57.243 56.287 0.041 0.000 0.945 124 K CB 0.029 32.550 32.500 0.034 0.000 0.750 124 K HN 0.398 nan 8.250 nan 0.000 0.464 125 E N 0.406 120.602 120.200 -0.006 0.000 2.538 125 E HA -0.032 4.318 4.350 -0.000 0.000 0.207 125 E C -0.834 175.749 176.600 -0.029 0.000 1.002 125 E CA -0.154 56.222 56.400 -0.041 0.000 0.952 125 E CB 0.510 30.151 29.700 -0.098 0.000 1.031 125 E HN 0.101 nan 8.360 nan 0.000 0.476 126 D N 0.605 121.010 120.400 0.007 0.000 2.705 126 D HA -0.188 4.452 4.640 -0.000 0.000 0.240 126 D C -0.067 176.243 176.300 0.017 0.000 1.137 126 D CA 0.459 54.463 54.000 0.008 0.000 0.677 126 D CB -1.135 39.644 40.800 -0.036 0.000 1.049 126 D HN 0.298 nan 8.370 nan 0.000 0.427 127 L N -0.088 121.183 121.223 0.082 0.000 2.693 127 L HA 0.242 4.582 4.340 -0.000 0.000 0.235 127 L C 0.781 177.796 176.870 0.243 0.000 1.127 127 L CA -0.383 54.529 54.840 0.121 0.000 0.914 127 L CB 0.276 42.357 42.059 0.037 0.000 1.193 127 L HN 0.137 nan 8.230 nan 0.000 0.502 128 I N 0.762 121.469 120.570 0.229 0.000 2.325 128 I HA 0.064 4.234 4.170 -0.000 0.000 0.291 128 I C 0.661 176.860 176.117 0.137 0.000 1.019 128 I CA 0.336 61.770 61.300 0.224 0.000 1.302 128 I CB 1.212 39.373 38.000 0.270 0.000 1.401 128 I HN 0.117 nan 8.210 nan 0.000 0.485 129 D N 4.703 125.141 120.400 0.063 0.000 2.262 129 D HA 0.083 4.723 4.640 -0.000 0.000 0.212 129 D C 0.414 176.663 176.300 -0.084 0.000 0.964 129 D CA 0.809 54.721 54.000 -0.147 0.000 0.875 129 D CB 1.094 41.731 40.800 -0.270 0.000 0.996 129 D HN 0.614 nan 8.370 nan 0.000 0.497 133 I N 3.238 123.828 120.570 0.033 0.000 2.389 133 I HA 0.539 4.709 4.170 -0.000 0.000 0.288 133 I C 0.131 176.241 176.117 -0.012 0.000 0.999 133 I CA -0.185 61.131 61.300 0.028 0.000 1.129 133 I CB 2.333 40.435 38.000 0.171 0.000 1.288 133 I HN 0.569 nan 8.210 nan 0.000 0.444 134 T N 6.156 120.683 114.554 -0.046 0.000 2.753 134 T HA 0.344 4.694 4.350 -0.000 0.000 0.297 134 T C -0.095 174.692 174.700 0.145 0.000 0.981 134 T CA -0.472 61.624 62.100 -0.006 0.000 0.956 134 T CB 0.444 69.282 68.868 -0.050 0.000 0.936 134 T HN 0.425 nan 8.240 nan 0.000 0.463 135 R N 3.005 123.563 120.500 0.095 0.000 2.294 135 R HA 0.478 4.818 4.340 -0.000 0.000 0.319 135 R C -1.128 175.264 176.300 0.153 0.000 0.984 135 R CA -0.567 55.639 56.100 0.176 0.000 0.861 135 R CB 0.437 30.804 30.300 0.111 0.000 1.104 135 R HN 0.374 nan 8.270 nan 0.000 0.451 136 F N 5.478 125.498 119.950 0.117 0.000 2.399 136 F HA 0.334 4.861 4.527 -0.000 0.000 0.334 136 F C -1.272 174.582 175.800 0.090 0.000 1.097 136 F CA -2.455 55.629 58.000 0.141 0.000 1.076 136 F CB 1.609 40.792 39.000 0.304 0.000 1.162 136 F HN 0.451 nan 8.300 nan 0.000 0.495 137 P HA 0.158 nan 4.420 nan 0.000 0.228 137 P C -0.499 176.877 177.300 0.126 0.000 1.748 137 P CA 0.651 63.820 63.100 0.116 0.000 0.909 137 P CB 0.193 31.933 31.700 0.066 0.000 1.882 138 I N 0.298 120.951 120.570 0.139 0.000 2.533 138 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 138 I C -0.990 175.134 176.117 0.012 0.000 1.056 138 I CA -1.601 59.750 61.300 0.084 0.000 1.057 138 I CB 2.214 40.291 38.000 0.129 0.000 1.240 138 I HN -0.191 nan 8.210 nan 0.000 0.423 139 L N 7.907 129.131 121.223 0.001 0.000 2.261 139 L HA 0.317 4.657 4.340 -0.000 0.000 0.289 139 L C 0.819 177.653 176.870 -0.060 0.000 1.059 139 L CA -0.297 54.535 54.840 -0.012 0.000 0.816 139 L CB 1.239 43.302 42.059 0.006 0.000 1.191 139 L HN 0.712 nan 8.230 nan 0.000 0.431 140 L N 2.917 124.073 121.223 -0.112 0.000 2.209 140 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 140 L C 1.675 178.414 176.870 -0.217 0.000 1.094 140 L CA 0.902 55.602 54.840 -0.233 0.000 0.790 140 L CB -0.316 41.476 42.059 -0.445 0.000 0.932 140 L HN 1.028 nan 8.230 nan 0.000 0.447 141 G N 0.066 108.791 108.800 -0.125 0.000 2.153 141 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.252 141 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.252 141 G C 0.437 175.196 174.900 -0.236 0.000 0.994 141 G CA 0.127 45.170 45.100 -0.095 0.000 0.698 141 G HN 0.808 nan 8.290 nan 0.000 0.521 142 G N -2.754 105.627 108.800 -0.698 0.000 2.347 142 G HA2 0.717 4.677 3.960 -0.000 0.000 0.303 142 G HA3 0.717 4.677 3.960 -0.000 0.000 0.303 142 G C 0.349 174.515 174.900 -1.223 0.000 1.481 142 G CA 1.237 45.847 45.100 -0.816 0.000 0.914 142 G HN 2.432 nan 8.290 nan 0.000 0.638 143 G N -2.049 106.280 108.800 -0.786 0.000 2.260 143 G HA2 0.462 4.422 3.960 -0.000 0.000 0.250 143 G HA3 0.462 4.422 3.960 -0.000 0.000 0.250 143 G C -1.288 173.569 174.900 -0.071 0.000 1.340 143 G CA 0.287 45.121 45.100 -0.444 0.000 1.056 143 G HN 1.717 nan 8.290 nan 0.000 0.471 144 V N 3.362 123.322 119.914 0.076 0.000 2.348 144 V HA 0.497 4.617 4.120 -0.000 0.000 0.270 144 V C -1.801 174.420 176.094 0.212 0.000 1.037 144 V CA -1.060 61.316 62.300 0.126 0.000 0.872 144 V CB 1.305 33.166 31.823 0.062 0.000 1.002 144 V HN 0.575 nan 8.190 nan 0.000 0.464 145 P HA 0.100 nan 4.420 nan 0.000 0.271 145 P C 0.560 177.794 177.300 -0.111 0.000 1.216 145 P CA -0.321 62.761 63.100 -0.030 0.000 0.776 145 P CB 1.352 33.029 31.700 -0.038 0.000 0.881 146 L N 3.424 124.493 121.223 -0.256 0.000 2.027 146 L HA 0.116 4.456 4.340 -0.000 0.000 0.206 146 L C 0.395 176.972 176.870 -0.489 0.000 1.074 146 L CA 1.837 56.399 54.840 -0.463 0.000 0.745 146 L CB -0.818 40.776 42.059 -0.775 0.000 0.898 146 L HN 0.154 nan 8.230 nan 0.000 0.433 147 F N -1.274 118.630 119.950 -0.076 0.000 2.483 147 F HA 0.653 5.181 4.527 0.000 0.000 0.329 147 F C 0.992 176.765 175.800 -0.044 0.000 1.064 147 F CA -0.284 57.681 58.000 -0.058 0.000 0.986 147 F CB 1.074 40.027 39.000 -0.079 0.000 1.218 147 F HN -0.007 nan 8.300 nan 0.000 0.484 148 G N 0.194 109.118 108.800 0.207 0.000 3.259 148 G HA2 0.564 4.524 3.960 -0.000 0.000 0.178 148 G HA3 0.564 4.524 3.960 -0.000 0.000 0.178 148 G C -1.294 173.654 174.900 0.080 0.000 1.129 148 G CA -0.515 44.649 45.100 0.106 0.000 0.816 148 G HN 0.432 nan 8.290 nan 0.000 0.634 149 E N -0.880 119.353 120.200 0.055 0.000 2.250 149 E HA 0.747 5.097 4.350 -0.000 0.000 0.269 149 E C -0.650 175.969 176.600 0.032 0.000 1.018 149 E CA -0.260 56.160 56.400 0.032 0.000 0.873 149 E CB 2.079 31.793 29.700 0.023 0.000 1.134 149 E HN 0.300 nan 8.360 nan 0.000 0.403 150 L N 0.751 121.983 121.223 0.016 0.000 2.466 150 L HA 0.310 4.650 4.340 -0.000 0.000 0.258 150 L C 1.050 177.921 176.870 0.002 0.000 0.973 150 L CA -0.647 54.201 54.840 0.012 0.000 0.826 150 L CB 1.962 44.026 42.059 0.007 0.000 1.372 150 L HN 0.623 nan 8.230 nan 0.000 0.409 151 E N 0.675 120.875 120.200 -0.000 0.000 2.077 151 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 151 E C -0.232 176.362 176.600 -0.011 0.000 0.989 151 E CA 1.099 57.495 56.400 -0.006 0.000 0.800 151 E CB 0.376 30.071 29.700 -0.008 0.000 0.746 151 E HN 0.644 nan 8.360 nan 0.000 0.452 152 S N -0.489 115.202 115.700 -0.014 0.000 2.579 152 S HA 0.253 4.723 4.470 -0.000 0.000 0.272 152 S C -0.780 173.805 174.600 -0.025 0.000 1.141 152 S CA -0.649 57.539 58.200 -0.020 0.000 0.843 152 S CB 1.715 64.901 63.200 -0.024 0.000 1.122 152 S HN 0.332 nan 8.310 nan 0.000 0.468 153 S N 1.056 116.738 115.700 -0.029 0.000 2.568 153 S HA 0.468 4.938 4.470 -0.000 0.000 0.282 153 S C -0.463 174.112 174.600 -0.042 0.000 1.338 153 S CA -0.460 57.720 58.200 -0.033 0.000 1.045 153 S CB -0.370 62.811 63.200 -0.032 0.000 0.873 153 S HN 0.571 nan 8.310 nan 0.000 0.516 154 L N 2.432 123.635 121.223 -0.034 0.000 2.349 154 L HA 0.418 4.758 4.340 -0.000 0.000 0.278 154 L C -0.106 176.710 176.870 -0.090 0.000 0.996 154 L CA -0.503 54.284 54.840 -0.088 0.000 0.825 154 L CB 1.999 44.037 42.059 -0.034 0.000 1.243 154 L HN 0.673 nan 8.230 nan 0.000 0.412 155 S N 2.242 117.812 115.700 -0.216 0.000 2.578 155 S HA 0.745 5.215 4.470 -0.000 0.000 0.283 155 S C -0.749 173.623 174.600 -0.380 0.000 1.195 155 S CA -0.310 57.809 58.200 -0.135 0.000 1.050 155 S CB 0.955 64.105 63.200 -0.084 0.000 1.012 155 S HN 0.236 nan 8.310 nan 0.000 0.511 156 F N 1.142 121.098 119.950 0.009 0.000 2.620 156 F HA 0.469 4.996 4.527 0.000 0.000 0.320 156 F C 0.430 176.300 175.800 0.118 0.000 1.069 156 F CA -1.088 56.958 58.000 0.077 0.000 0.953 156 F CB 1.338 40.402 39.000 0.106 0.000 1.322 156 F HN 0.345 nan 8.300 nan 0.000 0.479 157 N N 0.319 119.213 118.700 0.323 0.000 2.487 157 N HA 0.433 5.173 4.740 -0.000 0.000 0.292 157 N C -1.217 174.418 175.510 0.208 0.000 1.108 157 N CA -0.375 52.800 53.050 0.208 0.000 0.956 157 N CB 2.194 40.760 38.487 0.132 0.000 1.176 157 N HN 0.207 nan 8.380 nan 0.000 0.484 158 V N 3.761 123.734 119.914 0.098 0.000 2.385 158 V HA 0.139 4.259 4.120 -0.000 0.000 0.269 158 V C 1.356 177.396 176.094 -0.090 0.000 1.043 158 V CA -0.315 61.959 62.300 -0.043 0.000 0.906 158 V CB 0.735 32.523 31.823 -0.059 0.000 0.995 158 V HN 0.549 nan 8.190 nan 0.000 0.467 159 I N 3.307 123.778 120.570 -0.164 0.000 2.585 159 I HA 0.212 4.382 4.170 -0.000 0.000 0.254 159 I C 0.906 176.944 176.117 -0.132 0.000 1.129 159 I CA 1.079 62.267 61.300 -0.186 0.000 1.455 159 I CB -0.358 37.439 38.000 -0.339 0.000 1.111 159 I HN 0.573 nan 8.210 nan 0.000 0.433 160 K N -0.211 120.101 120.400 -0.147 0.000 2.578 160 K HA 0.371 4.691 4.320 -0.000 0.000 0.269 160 K C -1.390 175.124 176.600 -0.142 0.000 0.941 160 K CA -0.219 56.001 56.287 -0.110 0.000 0.847 160 K CB 2.125 34.581 32.500 -0.074 0.000 1.397 160 K HN -0.120 nan 8.250 nan 0.000 0.422 161 S N 1.963 117.601 115.700 -0.103 0.000 2.572 161 S HA 0.426 4.896 4.470 -0.000 0.000 0.274 161 S C -2.046 172.518 174.600 -0.060 0.000 1.150 161 S CA -0.606 57.535 58.200 -0.099 0.000 0.944 161 S CB 1.018 64.158 63.200 -0.100 0.000 1.071 161 S HN 0.639 nan 8.310 nan 0.000 0.479 162 E N 2.005 122.174 120.200 -0.052 0.000 2.413 162 E HA 0.602 4.952 4.350 -0.000 0.000 0.277 162 E C -1.490 175.086 176.600 -0.040 0.000 0.958 162 E CA -1.114 55.263 56.400 -0.038 0.000 0.779 162 E CB 1.257 30.940 29.700 -0.029 0.000 1.278 162 E HN 0.317 nan 8.360 nan 0.000 0.456 163 V N 1.789 121.682 119.914 -0.035 0.000 2.488 163 V HA 0.291 4.411 4.120 -0.000 0.000 0.277 163 V C 0.273 176.342 176.094 -0.042 0.000 1.046 163 V CA -0.413 61.862 62.300 -0.042 0.000 0.986 163 V CB 0.759 32.561 31.823 -0.035 0.000 0.989 163 V HN 0.540 nan 8.190 nan 0.000 0.475 164 V N 3.582 123.462 119.914 -0.057 0.000 2.715 164 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 164 V C 0.447 176.500 176.094 -0.068 0.000 1.054 164 V CA -1.091 61.178 62.300 -0.051 0.000 0.928 164 V CB 1.411 33.207 31.823 -0.046 0.000 1.007 164 V HN 0.735 nan 8.190 nan 0.000 0.437 165 L N 1.515 122.710 121.223 -0.047 0.000 4.001 165 L HA -0.292 4.048 4.340 -0.000 0.000 0.413 165 L C 1.137 177.978 176.870 -0.048 0.000 1.185 165 L CA 1.051 55.863 54.840 -0.047 0.000 0.963 165 L CB -1.856 40.164 42.059 -0.065 0.000 1.976 165 L HN 1.103 nan 8.230 nan 0.000 0.939 166 D N -2.149 118.225 120.400 -0.042 0.000 2.527 166 D HA -0.251 4.389 4.640 -0.000 0.000 0.160 166 D C 1.076 177.349 176.300 -0.045 0.000 1.646 166 D CA 2.040 56.019 54.000 -0.035 0.000 1.652 166 D CB -0.733 40.054 40.800 -0.021 0.000 1.337 166 D HN 0.497 nan 8.370 nan 0.000 0.432 167 S N -0.476 115.182 115.700 -0.069 0.000 2.855 167 S HA 0.394 4.864 4.470 -0.000 0.000 0.249 167 S C -0.070 174.450 174.600 -0.133 0.000 1.033 167 S CA -0.326 57.830 58.200 -0.074 0.000 1.038 167 S CB 0.364 63.538 63.200 -0.042 0.000 0.960 167 S HN 0.134 nan 8.310 nan 0.000 0.548 168 L N 2.020 123.139 121.223 -0.172 0.000 2.354 168 L HA 0.604 4.944 4.340 -0.000 0.000 0.269 168 L C 0.108 176.896 176.870 -0.138 0.000 1.005 168 L CA -0.834 53.860 54.840 -0.243 0.000 0.819 168 L CB 2.151 43.972 42.059 -0.397 0.000 1.311 168 L HN 0.152 nan 8.230 nan 0.000 0.423 169 T N -0.847 113.646 114.554 -0.103 0.000 2.829 169 T HA 0.438 4.788 4.350 -0.000 0.000 0.282 169 T C -0.576 174.087 174.700 -0.061 0.000 0.990 169 T CA -0.712 61.352 62.100 -0.061 0.000 1.028 169 T CB 2.035 70.887 68.868 -0.027 0.000 0.951 169 T HN 0.633 nan 8.240 nan 0.000 0.460 170 Q N 1.987 121.752 119.800 -0.059 0.000 2.320 170 Q HA 0.470 4.810 4.340 -0.000 0.000 0.268 170 Q C -1.369 174.586 176.000 -0.076 0.000 1.023 170 Q CA -0.545 55.222 55.803 -0.059 0.000 0.744 170 Q CB 1.389 30.096 28.738 -0.052 0.000 1.246 170 Q HN 0.848 nan 8.270 nan 0.000 0.462 171 T N 2.491 116.985 114.554 -0.101 0.000 2.829 171 T HA 0.444 4.794 4.350 -0.000 0.000 0.280 171 T C -0.686 173.820 174.700 -0.323 0.000 0.999 171 T CA -0.502 61.446 62.100 -0.253 0.000 0.983 171 T CB 1.680 70.337 68.868 -0.352 0.000 0.968 171 T HN 0.417 nan 8.240 nan 0.000 0.446 172 T N 3.529 117.874 114.554 -0.348 0.000 2.756 172 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 172 T C -1.022 173.511 174.700 -0.279 0.000 0.985 172 T CA -0.435 61.561 62.100 -0.174 0.000 0.955 172 T CB 0.064 68.911 68.868 -0.035 0.000 0.930 172 T HN 0.404 nan 8.240 nan 0.000 0.451 173 Y N 2.100 122.473 120.300 0.122 0.000 2.341 173 Y HA 0.492 5.041 4.550 -0.000 0.000 0.337 173 Y C 0.485 176.657 175.900 0.453 0.000 1.014 173 Y CA -1.031 57.174 58.100 0.175 0.000 1.111 173 Y CB 1.004 39.444 38.460 -0.032 0.000 1.194 173 Y HN 0.577 nan 8.280 nan 0.000 0.462 174 H N 1.183 120.472 119.070 0.366 0.000 2.469 174 H HA 0.415 4.971 4.556 -0.000 0.000 0.342 174 H C -0.367 175.143 175.328 0.303 0.000 1.115 174 H CA -1.513 54.705 56.048 0.284 0.000 1.204 174 H CB 1.213 31.067 29.762 0.155 0.000 1.492 174 H HN 0.462 nan 8.280 nan 0.000 0.499 175 R N 1.882 122.499 120.500 0.195 0.000 2.522 175 R HA 0.037 4.377 4.340 -0.000 0.000 0.284 175 R C -0.365 175.802 176.300 -0.222 0.000 1.032 175 R CA 0.040 55.930 56.100 -0.349 0.000 1.049 175 R CB 0.137 30.201 30.300 -0.394 0.000 0.956 175 R HN 0.525 nan 8.270 nan 0.000 0.422 176 K N 4.063 124.303 120.400 -0.266 0.000 2.402 176 K HA 0.015 4.335 4.320 -0.000 0.000 0.285 176 K C -0.014 176.520 176.600 -0.110 0.000 1.054 176 K CA 0.192 56.410 56.287 -0.115 0.000 1.001 176 K CB 0.456 32.897 32.500 -0.098 0.000 0.946 176 K HN 0.453 nan 8.250 nan 0.000 0.473 177 R N 0.000 120.484 120.500 -0.027 0.000 2.786 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 177 R CA 0.000 56.107 56.100 0.011 0.000 0.921 177 R CB 0.000 30.370 30.300 0.117 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535