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 1j6v_1_A DATA FIRST_RESID 7 DATA SEQUENCE VESFDLDHTK VKAPYVRLAG VKTTPKGDQI SKYDLRFLQP NQGAIDPAAI DATA SEQUENCE HTLEHLLAGY XRDHLEGVVD VSPXGCRTGX YXAVIGEPDE QGVXKAFEAA DATA SEQUENCE LKDTAGHDQP IPGVSELECG NYRDHDLAAA RQHARDVLDQ GLKVQETILL DATA SEQUENCE E 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.108 176.094 0.024 0.000 1.182 7 V CA 0.000 62.430 62.300 0.216 0.000 1.235 7 V CB 0.000 31.909 31.823 0.143 0.000 1.184 8 E N 0.709 120.887 120.200 -0.037 0.000 2.435 8 E HA 0.169 4.516 4.350 -0.006 0.000 0.195 8 E C 0.629 177.107 176.600 -0.204 0.000 1.029 8 E CA 0.992 57.322 56.400 -0.117 0.000 0.865 8 E CB 0.543 30.209 29.700 -0.055 0.000 0.833 8 E HN 0.342 nan 8.360 nan 0.000 0.510 9 S N 0.193 115.777 115.700 -0.194 0.000 2.357 9 S HA 0.199 4.665 4.470 -0.006 0.000 0.209 9 S C -0.739 173.840 174.600 -0.036 0.000 0.981 9 S CA -0.664 57.421 58.200 -0.192 0.000 1.106 9 S CB -0.330 62.828 63.200 -0.070 0.000 1.266 9 S HN 0.133 nan 8.310 nan 0.000 0.410 10 F N 2.052 122.005 119.950 0.005 0.000 2.607 10 F HA 0.067 4.590 4.527 -0.006 0.000 0.374 10 F C 1.253 177.062 175.800 0.015 0.000 1.104 10 F CA -0.368 57.633 58.000 0.001 0.000 1.296 10 F CB 0.381 39.372 39.000 -0.015 0.000 1.085 10 F HN 0.461 nan 8.300 nan 0.000 0.584 11 D N 4.270 124.798 120.400 0.213 0.000 2.608 11 D HA 0.116 4.752 4.640 -0.006 0.000 0.224 11 D C -0.512 175.860 176.300 0.119 0.000 1.123 11 D CA -0.366 53.716 54.000 0.136 0.000 1.030 11 D CB -0.160 40.697 40.800 0.096 0.000 1.093 11 D HN 0.260 nan 8.370 nan 0.000 0.497 12 L N 2.341 123.639 121.223 0.125 0.000 2.453 12 L HA 0.179 4.515 4.340 -0.006 0.000 0.272 12 L C 0.025 176.951 176.870 0.094 0.000 1.182 12 L CA 0.239 55.109 54.840 0.050 0.000 0.858 12 L CB 0.876 42.886 42.059 -0.081 0.000 1.120 12 L HN 0.139 nan 8.230 nan 0.000 0.474 13 D N 2.786 123.215 120.400 0.050 0.000 2.411 13 D HA 0.090 4.727 4.640 -0.006 0.000 0.225 13 D C 0.715 177.070 176.300 0.091 0.000 1.156 13 D CA -0.062 53.998 54.000 0.099 0.000 0.874 13 D CB 0.517 41.347 40.800 0.051 0.000 1.034 13 D HN 0.618 nan 8.370 nan 0.000 0.502 14 H N 0.995 120.099 119.070 0.057 0.000 2.545 14 H HA -0.066 4.487 4.556 -0.004 0.000 0.282 14 H C 1.948 177.318 175.328 0.070 0.000 1.020 14 H CA 1.702 57.795 56.048 0.075 0.000 1.243 14 H CB 0.212 30.019 29.762 0.075 0.000 1.377 14 H HN 0.426 nan 8.280 nan 0.000 0.581 15 T N -2.374 112.273 114.554 0.155 0.000 3.088 15 T HA 0.027 4.374 4.350 -0.006 0.000 0.259 15 T C 1.467 176.210 174.700 0.071 0.000 1.122 15 T CA 0.331 62.493 62.100 0.103 0.000 1.095 15 T CB 0.198 69.111 68.868 0.076 0.000 0.930 15 T HN 0.256 nan 8.240 nan 0.000 0.508 16 K N 1.435 121.867 120.400 0.052 0.000 2.367 16 K HA 0.269 4.586 4.320 -0.006 0.000 0.194 16 K C 0.872 177.474 176.600 0.004 0.000 1.027 16 K CA 0.019 56.319 56.287 0.022 0.000 1.075 16 K CB 0.627 33.129 32.500 0.003 0.000 0.845 16 K HN 0.477 nan 8.250 nan 0.000 0.529 17 V N -0.156 119.767 119.914 0.014 0.000 3.083 17 V HA 0.297 4.414 4.120 -0.006 0.000 0.306 17 V C -0.264 175.886 176.094 0.094 0.000 1.077 17 V CA -0.770 61.524 62.300 -0.010 0.000 1.073 17 V CB 0.960 32.780 31.823 -0.005 0.000 1.081 17 V HN -0.050 nan 8.190 nan 0.000 0.474 18 K N 2.370 122.843 120.400 0.121 0.000 2.575 18 K HA 0.669 4.986 4.320 -0.006 0.000 0.236 18 K C -0.177 176.624 176.600 0.335 0.000 0.976 18 K CA -0.070 56.323 56.287 0.177 0.000 0.985 18 K CB 1.239 33.797 32.500 0.096 0.000 1.198 18 K HN 1.063 nan 8.250 nan 0.000 0.464 19 A N 4.442 127.442 122.820 0.301 0.000 2.351 19 A HA 0.506 4.823 4.320 -0.006 0.000 0.257 19 A C -1.971 175.684 177.584 0.117 0.000 1.087 19 A CA -0.908 51.243 52.037 0.191 0.000 0.798 19 A CB -0.180 18.861 19.000 0.069 0.000 1.033 19 A HN 0.375 nan 8.150 nan 0.000 0.488 20 P HA 0.548 nan 4.420 nan 0.000 0.279 20 P C -1.436 175.916 177.300 0.086 0.000 1.252 20 P CA 0.187 63.277 63.100 -0.017 0.000 0.811 20 P CB 0.904 32.562 31.700 -0.070 0.000 1.035 21 Y N -1.709 118.652 120.300 0.102 0.000 2.750 21 Y HA 0.623 5.170 4.550 -0.006 0.000 0.335 21 Y C -1.984 173.988 175.900 0.120 0.000 1.252 21 Y CA -1.453 56.706 58.100 0.099 0.000 1.064 21 Y CB 0.135 38.636 38.460 0.069 0.000 1.321 21 Y HN 0.116 nan 8.280 nan 0.000 0.451 22 V N 2.451 122.640 119.914 0.459 0.000 2.555 22 V HA 0.739 4.856 4.120 -0.006 0.000 0.302 22 V C -0.663 175.663 176.094 0.387 0.000 1.038 22 V CA -0.769 61.717 62.300 0.310 0.000 0.887 22 V CB 1.711 33.629 31.823 0.158 0.000 0.991 22 V HN 0.824 nan 8.190 nan 0.000 0.434 23 R N 3.569 124.295 120.500 0.377 0.000 2.548 23 R HA 0.517 4.854 4.340 -0.006 0.000 0.280 23 R C -1.684 174.774 176.300 0.264 0.000 1.061 23 R CA -0.882 55.379 56.100 0.268 0.000 0.915 23 R CB 1.791 32.202 30.300 0.185 0.000 1.210 23 R HN 0.627 nan 8.270 nan 0.000 0.442 24 L N 4.339 125.691 121.223 0.216 0.000 2.433 24 L HA 0.297 4.633 4.340 -0.006 0.000 0.275 24 L C 0.444 177.338 176.870 0.040 0.000 1.128 24 L CA 0.830 55.679 54.840 0.016 0.000 0.875 24 L CB 1.263 43.383 42.059 0.102 0.000 1.171 24 L HN 0.878 nan 8.230 nan 0.000 0.463 25 A N 3.750 126.442 122.820 -0.213 0.000 2.220 25 A HA 0.676 4.992 4.320 -0.006 0.000 0.211 25 A C 0.835 177.874 177.584 -0.908 0.000 1.176 25 A CA 0.628 52.497 52.037 -0.279 0.000 0.834 25 A CB -0.317 18.624 19.000 -0.098 0.000 0.868 25 A HN 0.984 nan 8.150 nan 0.000 0.488 26 G N -2.165 106.029 108.800 -1.009 0.000 2.325 26 G HA2 0.460 4.417 3.960 -0.006 0.000 0.297 26 G HA3 0.460 4.417 3.960 -0.006 0.000 0.297 26 G C -1.869 172.720 174.900 -0.518 0.000 1.448 26 G CA -0.085 44.357 45.100 -1.096 0.000 0.838 26 G HN 0.572 nan 8.290 nan 0.000 0.579 27 V N 0.446 120.177 119.914 -0.304 0.000 2.668 27 V HA 0.647 4.764 4.120 -0.006 0.000 0.304 27 V C -0.248 175.797 176.094 -0.083 0.000 1.071 27 V CA -0.881 61.332 62.300 -0.145 0.000 0.894 27 V CB 1.891 33.686 31.823 -0.047 0.000 1.008 27 V HN 0.870 nan 8.190 nan 0.000 0.425 28 K N 2.659 123.019 120.400 -0.066 0.000 2.274 28 K HA 0.672 4.989 4.320 -0.006 0.000 0.262 28 K C -0.095 176.494 176.600 -0.018 0.000 0.961 28 K CA -0.359 55.907 56.287 -0.035 0.000 0.833 28 K CB 1.690 34.172 32.500 -0.030 0.000 1.102 28 K HN 0.885 nan 8.250 nan 0.000 0.436 29 T N 0.424 114.973 114.554 -0.007 0.000 2.837 29 T HA 0.253 4.599 4.350 -0.006 0.000 0.285 29 T C 0.494 175.194 174.700 0.000 0.000 0.984 29 T CA -0.704 61.395 62.100 -0.001 0.000 1.049 29 T CB 1.134 70.004 68.868 0.005 0.000 0.947 29 T HN 0.632 nan 8.240 nan 0.000 0.472 30 T N 1.049 115.605 114.554 0.002 0.000 2.816 30 T HA 0.384 4.730 4.350 -0.006 0.000 0.282 30 T C -1.592 173.111 174.700 0.003 0.000 0.993 30 T CA -1.611 60.490 62.100 0.003 0.000 0.994 30 T CB 0.193 69.064 68.868 0.004 0.000 1.025 30 T HN 0.337 nan 8.240 nan 0.000 0.529 31 P HA -0.002 nan 4.420 nan 0.000 0.218 31 P C 1.000 178.302 177.300 0.004 0.000 1.148 31 P CA 1.122 64.224 63.100 0.003 0.000 0.822 31 P CB 0.060 31.762 31.700 0.003 0.000 0.784 32 K N -1.729 118.673 120.400 0.005 0.000 2.458 32 K HA 0.250 4.566 4.320 -0.006 0.000 0.194 32 K C 0.975 177.579 176.600 0.006 0.000 1.024 32 K CA 0.632 56.922 56.287 0.005 0.000 1.108 32 K CB -0.195 32.309 32.500 0.005 0.000 0.846 32 K HN 0.148 nan 8.250 nan 0.000 0.518 33 G N 1.649 110.453 108.800 0.006 0.000 2.141 33 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.231 33 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.231 33 G C -0.274 174.631 174.900 0.009 0.000 0.984 33 G CA -0.252 44.852 45.100 0.007 0.000 0.660 33 G HN 0.270 nan 8.290 nan 0.000 0.525 34 D N 0.327 120.732 120.400 0.008 0.000 2.348 34 D HA 0.490 5.126 4.640 -0.006 0.000 0.249 34 D C 0.555 176.860 176.300 0.008 0.000 1.110 34 D CA 0.203 54.209 54.000 0.010 0.000 0.967 34 D CB 0.699 41.505 40.800 0.010 0.000 1.139 34 D HN 0.369 nan 8.370 nan 0.000 0.466 35 Q N 0.536 120.341 119.800 0.010 0.000 2.337 35 Q HA 0.522 4.859 4.340 -0.006 0.000 0.266 35 Q C -0.627 175.373 176.000 0.000 0.000 1.023 35 Q CA -0.628 55.178 55.803 0.004 0.000 0.829 35 Q CB 2.403 31.146 28.738 0.007 0.000 1.306 35 Q HN 0.332 nan 8.270 nan 0.000 0.449 36 I N 1.826 122.387 120.570 -0.015 0.000 2.354 36 I HA 0.253 4.420 4.170 -0.006 0.000 0.286 36 I C -0.370 175.704 176.117 -0.071 0.000 1.007 36 I CA -0.343 60.944 61.300 -0.023 0.000 1.167 36 I CB 1.648 39.639 38.000 -0.016 0.000 1.320 36 I HN 0.423 nan 8.210 nan 0.000 0.458 37 S N 6.155 121.803 115.700 -0.087 0.000 2.525 37 S HA 0.438 4.905 4.470 -0.006 0.000 0.278 37 S C -0.289 174.082 174.600 -0.382 0.000 1.234 37 S CA -0.754 57.292 58.200 -0.257 0.000 1.058 37 S CB 1.116 64.181 63.200 -0.225 0.000 0.983 37 S HN 0.437 nan 8.310 nan 0.000 0.495 38 K N 2.174 122.245 120.400 -0.547 0.000 2.244 38 K HA 0.507 4.824 4.320 -0.006 0.000 0.260 38 K C -1.535 174.648 176.600 -0.696 0.000 0.951 38 K CA -0.484 55.502 56.287 -0.502 0.000 0.826 38 K CB 1.331 33.672 32.500 -0.263 0.000 1.108 38 K HN 0.516 nan 8.250 nan 0.000 0.433 39 Y N 0.333 120.444 120.300 -0.315 0.000 2.446 39 Y HA 0.183 4.730 4.550 -0.005 0.000 0.345 39 Y C -0.353 175.440 175.900 -0.178 0.000 0.984 39 Y CA -1.122 56.863 58.100 -0.191 0.000 1.058 39 Y CB 1.727 40.085 38.460 -0.170 0.000 1.220 39 Y HN 0.545 nan 8.280 nan 0.000 0.455 40 D N 3.134 123.611 120.400 0.127 0.000 2.427 40 D HA 0.278 4.915 4.640 -0.006 0.000 0.226 40 D C -1.256 175.087 176.300 0.072 0.000 1.076 40 D CA -0.225 53.855 54.000 0.132 0.000 0.849 40 D CB 0.533 41.467 40.800 0.223 0.000 1.052 40 D HN 0.528 nan 8.370 nan 0.000 0.515 41 L N 4.005 125.186 121.223 -0.069 0.000 2.353 41 L HA 0.391 4.728 4.340 -0.006 0.000 0.269 41 L C 0.440 177.283 176.870 -0.046 0.000 1.085 41 L CA -0.858 53.827 54.840 -0.259 0.000 0.938 41 L CB 0.366 42.051 42.059 -0.623 0.000 1.312 41 L HN 0.124 nan 8.230 nan 0.000 0.429 42 R N 1.473 121.832 120.500 -0.235 0.000 2.216 42 R HA 0.273 4.610 4.340 -0.006 0.000 0.332 42 R C 0.262 176.550 176.300 -0.020 0.000 1.056 42 R CA 0.153 56.100 56.100 -0.255 0.000 0.901 42 R CB 0.318 30.038 30.300 -0.967 0.000 1.039 42 R HN 0.353 nan 8.270 nan 0.000 0.456 43 F N 2.724 122.631 119.950 -0.072 0.000 2.147 43 F HA 0.115 4.639 4.527 -0.005 0.000 0.291 43 F C 0.598 176.393 175.800 -0.009 0.000 1.093 43 F CA 0.272 58.276 58.000 0.007 0.000 1.263 43 F CB 0.229 39.240 39.000 0.018 0.000 1.036 43 F HN 0.206 nan 8.300 nan 0.000 0.481 44 L N 0.197 121.540 121.223 0.199 0.000 2.334 44 L HA 0.374 4.711 4.340 -0.006 0.000 0.270 44 L C -0.325 176.599 176.870 0.092 0.000 1.018 44 L CA -1.260 53.657 54.840 0.128 0.000 0.811 44 L CB 0.873 42.999 42.059 0.112 0.000 1.271 44 L HN -0.080 nan 8.230 nan 0.000 0.443 45 Q N 2.357 122.216 119.800 0.099 0.000 2.297 45 Q HA 0.194 4.531 4.340 -0.006 0.000 0.267 45 Q C -2.385 173.684 176.000 0.114 0.000 1.006 45 Q CA -1.224 54.647 55.803 0.113 0.000 0.896 45 Q CB 0.833 29.633 28.738 0.103 0.000 1.186 45 Q HN 0.143 nan 8.270 nan 0.000 0.392 46 P HA -0.131 nan 4.420 nan 0.000 0.260 46 P C -0.761 176.604 177.300 0.109 0.000 1.172 46 P CA 0.714 63.908 63.100 0.157 0.000 0.760 46 P CB 0.320 32.171 31.700 0.251 0.000 0.773 47 N N 1.484 120.230 118.700 0.077 0.000 2.800 47 N HA -0.179 4.557 4.740 -0.006 0.000 0.250 47 N C 0.078 175.618 175.510 0.050 0.000 1.078 47 N CA 0.723 53.804 53.050 0.051 0.000 0.804 47 N CB -0.876 37.638 38.487 0.045 0.000 1.135 47 N HN 0.586 nan 8.380 nan 0.000 0.565 48 Q N -0.171 119.664 119.800 0.058 0.000 2.179 48 Q HA 0.430 4.767 4.340 -0.006 0.000 0.213 48 Q C 1.184 177.216 176.000 0.053 0.000 0.833 48 Q CA 0.708 56.544 55.803 0.055 0.000 0.990 48 Q CB 1.271 30.048 28.738 0.064 0.000 1.132 48 Q HN 0.556 nan 8.270 nan 0.000 0.493 49 G N 0.002 108.831 108.800 0.049 0.000 2.339 49 G HA2 0.394 4.351 3.960 -0.006 0.000 0.381 49 G HA3 0.394 4.351 3.960 -0.006 0.000 0.381 49 G C -1.787 173.138 174.900 0.041 0.000 1.400 49 G CA -0.395 44.734 45.100 0.047 0.000 1.002 49 G HN 0.257 nan 8.290 nan 0.000 0.633 50 A N -0.654 122.186 122.820 0.032 0.000 2.527 50 A HA 0.889 5.206 4.320 -0.006 0.000 0.293 50 A C -0.386 177.194 177.584 -0.007 0.000 1.117 50 A CA -0.735 51.304 52.037 0.003 0.000 0.723 50 A CB 1.189 20.183 19.000 -0.010 0.000 1.313 50 A HN 1.202 nan 8.150 nan 0.000 0.411 51 I N 1.252 121.769 120.570 -0.088 0.000 2.472 51 I HA 0.164 4.331 4.170 -0.006 0.000 0.290 51 I C -0.370 175.707 176.117 -0.067 0.000 1.016 51 I CA -0.383 60.822 61.300 -0.158 0.000 1.348 51 I CB 0.961 38.716 38.000 -0.408 0.000 1.417 51 I HN 0.581 nan 8.210 nan 0.000 0.521 52 D N 7.335 127.739 120.400 0.007 0.000 2.423 52 D HA 0.041 4.678 4.640 -0.006 0.000 0.238 52 D C -1.496 174.790 176.300 -0.023 0.000 1.142 52 D CA -0.875 53.130 54.000 0.009 0.000 0.884 52 D CB 0.642 41.468 40.800 0.045 0.000 1.199 52 D HN 0.258 nan 8.370 nan 0.000 0.438 53 P HA -0.205 nan 4.420 nan 0.000 0.216 53 P C 0.866 178.147 177.300 -0.033 0.000 1.153 53 P CA 1.768 64.839 63.100 -0.049 0.000 0.858 53 P CB 0.162 31.827 31.700 -0.059 0.000 0.789 54 A N -0.109 122.700 122.820 -0.019 0.000 1.877 54 A HA -0.149 4.168 4.320 -0.006 0.000 0.216 54 A C 2.335 179.925 177.584 0.010 0.000 1.186 54 A CA 2.265 54.294 52.037 -0.014 0.000 0.620 54 A CB -1.652 17.347 19.000 -0.003 0.000 0.822 54 A HN 0.195 nan 8.150 nan 0.000 0.443 55 A N -0.536 122.303 122.820 0.031 0.000 1.902 55 A HA -0.078 4.239 4.320 -0.006 0.000 0.217 55 A C 2.186 179.776 177.584 0.009 0.000 1.181 55 A CA 1.514 53.585 52.037 0.057 0.000 0.623 55 A CB -0.539 18.536 19.000 0.125 0.000 0.818 55 A HN 0.547 nan 8.150 nan 0.000 0.443 56 I N -1.491 119.053 120.570 -0.044 0.000 2.394 56 I HA -0.232 3.934 4.170 -0.006 0.000 0.251 56 I C 2.380 178.514 176.117 0.028 0.000 1.136 56 I CA 1.467 62.717 61.300 -0.083 0.000 1.425 56 I CB -0.248 37.672 38.000 -0.134 0.000 1.079 56 I HN 0.632 nan 8.210 nan 0.000 0.425 57 H N -0.262 118.754 119.070 -0.089 0.000 2.321 57 H HA -0.180 4.373 4.556 -0.005 0.000 0.300 57 H C 2.060 177.393 175.328 0.007 0.000 1.087 57 H CA 1.845 57.838 56.048 -0.093 0.000 1.319 57 H CB 0.233 29.822 29.762 -0.289 0.000 1.379 57 H HN 0.235 nan 8.280 nan 0.000 0.501 58 T N 1.204 115.770 114.554 0.019 0.000 2.777 58 T HA -0.112 4.235 4.350 -0.006 0.000 0.266 58 T C 2.236 176.988 174.700 0.086 0.000 1.040 58 T CA 1.039 63.174 62.100 0.060 0.000 1.141 58 T CB -0.222 68.706 68.868 0.101 0.000 0.868 58 T HN 0.242 nan 8.240 nan 0.000 0.444 59 L N 0.806 122.078 121.223 0.082 0.000 2.079 59 L HA -0.125 4.212 4.340 -0.006 0.000 0.210 59 L C 2.799 179.741 176.870 0.120 0.000 1.081 59 L CA 1.417 56.314 54.840 0.094 0.000 0.752 59 L CB -0.452 41.612 42.059 0.008 0.000 0.896 59 L HN 0.383 nan 8.230 nan 0.000 0.433 60 E N -0.483 119.800 120.200 0.138 0.000 2.051 60 E HA -0.252 4.095 4.350 -0.006 0.000 0.192 60 E C 2.098 178.805 176.600 0.178 0.000 0.991 60 E CA 1.248 57.747 56.400 0.165 0.000 0.799 60 E CB -0.078 29.757 29.700 0.225 0.000 0.748 60 E HN 0.595 nan 8.360 nan 0.000 0.449 61 H N 0.045 119.139 119.070 0.040 0.000 2.353 61 H HA -0.099 4.453 4.556 -0.006 0.000 0.300 61 H C 2.376 177.638 175.328 -0.109 0.000 1.090 61 H CA 1.359 57.392 56.048 -0.025 0.000 1.327 61 H CB 0.173 29.901 29.762 -0.057 0.000 1.383 61 H HN 0.234 nan 8.280 nan 0.000 0.508 62 L N 0.252 121.485 121.223 0.017 0.000 2.068 62 L HA -0.132 4.205 4.340 -0.006 0.000 0.204 62 L C 2.497 179.324 176.870 -0.071 0.000 1.076 62 L CA 0.597 55.353 54.840 -0.140 0.000 0.753 62 L CB -0.239 41.800 42.059 -0.034 0.000 0.910 62 L HN 0.193 nan 8.230 nan 0.000 0.439 63 L N -0.349 120.940 121.223 0.109 0.000 2.217 63 L HA -0.109 4.228 4.340 -0.006 0.000 0.211 63 L C 2.886 179.812 176.870 0.093 0.000 1.107 63 L CA 0.722 55.674 54.840 0.186 0.000 0.783 63 L CB -0.743 41.463 42.059 0.245 0.000 0.919 63 L HN 0.227 nan 8.230 nan 0.000 0.442 64 A N 0.638 123.473 122.820 0.025 0.000 1.917 64 A HA -0.193 4.123 4.320 -0.006 0.000 0.219 64 A C 2.360 179.922 177.584 -0.037 0.000 1.182 64 A CA 2.161 54.193 52.037 -0.008 0.000 0.633 64 A CB -1.093 17.878 19.000 -0.049 0.000 0.819 64 A HN 0.452 nan 8.150 nan 0.000 0.448 65 G N -2.190 106.542 108.800 -0.115 0.000 2.437 65 G HA2 0.196 4.152 3.960 -0.006 0.000 0.212 65 G HA3 0.196 4.152 3.960 -0.006 0.000 0.212 65 G C 0.822 175.682 174.900 -0.067 0.000 1.174 65 G CA 0.160 45.168 45.100 -0.153 0.000 0.811 65 G HN 0.521 nan 8.290 nan 0.000 0.537 69 D N 0.468 120.812 120.400 -0.092 0.000 2.269 69 D HA -0.039 4.598 4.640 -0.006 0.000 0.208 69 D C 1.041 177.105 176.300 -0.393 0.000 0.963 69 D CA 1.164 55.003 54.000 -0.267 0.000 0.864 69 D CB 0.190 40.747 40.800 -0.404 0.000 0.936 69 D HN 0.389 nan 8.370 nan 0.000 0.505 70 H N -1.118 117.993 119.070 0.068 0.000 2.986 70 H HA 0.280 4.833 4.556 -0.006 0.000 0.267 70 H C -0.006 175.339 175.328 0.027 0.000 1.072 70 H CA -0.200 55.875 56.048 0.044 0.000 1.202 70 H CB 1.503 31.294 29.762 0.047 0.000 1.535 70 H HN 0.026 nan 8.280 nan 0.000 0.522 71 L N 1.552 122.836 121.223 0.101 0.000 2.464 71 L HA 0.322 4.659 4.340 -0.006 0.000 0.266 71 L C -0.667 176.222 176.870 0.032 0.000 0.965 71 L CA -0.577 54.297 54.840 0.057 0.000 0.833 71 L CB 2.520 44.602 42.059 0.039 0.000 1.296 71 L HN -0.090 nan 8.230 nan 0.000 0.405 72 E N 2.614 122.829 120.200 0.026 0.000 2.318 72 E HA 0.587 4.934 4.350 -0.006 0.000 0.265 72 E C 0.665 177.278 176.600 0.022 0.000 1.069 72 E CA 0.206 56.618 56.400 0.020 0.000 0.893 72 E CB 0.882 30.594 29.700 0.020 0.000 1.076 72 E HN 0.945 nan 8.360 nan 0.000 0.414 73 G N 0.735 109.547 108.800 0.020 0.000 2.155 73 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.257 73 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.257 73 G C 0.237 175.152 174.900 0.025 0.000 0.983 73 G CA 0.119 45.233 45.100 0.023 0.000 0.676 73 G HN 0.358 nan 8.290 nan 0.000 0.528 74 V N 0.601 120.527 119.914 0.021 0.000 2.529 74 V HA 0.166 4.283 4.120 -0.006 0.000 0.292 74 V C 1.864 177.969 176.094 0.019 0.000 1.028 74 V CA 0.514 62.826 62.300 0.020 0.000 1.074 74 V CB 1.398 33.231 31.823 0.017 0.000 0.958 74 V HN 0.157 nan 8.190 nan 0.000 0.481 75 V N 4.061 123.988 119.914 0.022 0.000 2.331 75 V HA 0.070 4.187 4.120 -0.006 0.000 0.242 75 V C 0.464 176.576 176.094 0.031 0.000 1.034 75 V CA 1.816 64.132 62.300 0.027 0.000 1.027 75 V CB -0.237 31.607 31.823 0.035 0.000 0.667 75 V HN 1.221 nan 8.190 nan 0.000 0.457 76 D N -2.994 117.428 120.400 0.037 0.000 2.728 76 D HA 0.393 5.030 4.640 -0.006 0.000 0.249 76 D C -1.419 174.912 176.300 0.053 0.000 1.225 76 D CA -0.511 53.518 54.000 0.049 0.000 0.748 76 D CB 1.886 42.730 40.800 0.073 0.000 1.326 76 D HN -0.120 nan 8.370 nan 0.000 0.426 77 V N 0.902 120.851 119.914 0.058 0.000 2.407 77 V HA 0.740 4.856 4.120 -0.006 0.000 0.291 77 V C -0.512 175.640 176.094 0.098 0.000 1.018 77 V CA -0.424 61.914 62.300 0.064 0.000 0.842 77 V CB 1.239 33.095 31.823 0.055 0.000 0.996 77 V HN 0.702 nan 8.190 nan 0.000 0.426 78 S N 6.208 122.000 115.700 0.152 0.000 2.542 78 S HA 0.706 5.173 4.470 -0.006 0.000 0.293 78 S C -2.528 172.133 174.600 0.101 0.000 1.089 78 S CA -1.001 57.276 58.200 0.129 0.000 0.961 78 S CB 2.557 65.841 63.200 0.140 0.000 1.062 78 S HN 0.669 nan 8.310 nan 0.000 0.483 82 C N 0.829 120.114 119.300 -0.024 0.000 2.522 82 C HA 0.479 4.936 4.460 -0.006 0.000 0.271 82 C C 1.747 176.723 174.990 -0.023 0.000 1.425 82 C CA 0.386 59.394 59.018 -0.017 0.000 1.751 82 C CB -1.181 26.563 27.740 0.007 0.000 1.775 82 C HN 0.525 nan 8.230 nan 0.000 0.557 83 R N 0.419 120.894 120.500 -0.042 0.000 3.758 83 R HA -0.173 4.163 4.340 -0.006 0.000 0.299 83 R C 0.825 177.074 176.300 -0.085 0.000 1.182 83 R CA 1.143 57.197 56.100 -0.077 0.000 0.809 83 R CB -2.667 27.588 30.300 -0.075 0.000 1.249 83 R HN 0.902 nan 8.270 nan 0.000 0.497 84 T N -3.690 110.840 114.554 -0.041 0.000 3.054 84 T HA 0.426 4.772 4.350 -0.006 0.000 0.255 84 T C 0.802 175.501 174.700 -0.001 0.000 1.035 84 T CA 0.347 62.441 62.100 -0.010 0.000 0.941 84 T CB 1.423 70.320 68.868 0.049 0.000 1.026 84 T HN 0.528 nan 8.240 nan 0.000 0.533 90 V N 2.965 122.906 119.914 0.046 0.000 2.709 90 V HA 0.461 4.577 4.120 -0.006 0.000 0.308 90 V C -0.153 175.977 176.094 0.061 0.000 1.062 90 V CA -0.431 61.918 62.300 0.082 0.000 0.901 90 V CB 1.957 33.885 31.823 0.175 0.000 1.003 90 V HN 0.768 nan 8.190 nan 0.000 0.425 91 I N 4.429 125.025 120.570 0.044 0.000 2.421 91 I HA 0.639 4.805 4.170 -0.006 0.000 0.291 91 I C 0.865 177.008 176.117 0.044 0.000 1.089 91 I CA 0.694 62.014 61.300 0.033 0.000 1.354 91 I CB 0.526 38.541 38.000 0.025 0.000 1.413 91 I HN 0.884 nan 8.210 nan 0.000 0.513 92 G N 5.393 114.220 108.800 0.044 0.000 2.350 92 G HA2 0.099 4.056 3.960 -0.006 0.000 0.305 92 G HA3 0.099 4.056 3.960 -0.006 0.000 0.305 92 G C -1.066 173.868 174.900 0.057 0.000 1.479 92 G CA -0.936 44.194 45.100 0.051 0.000 0.949 92 G HN 0.556 nan 8.290 nan 0.000 0.651 93 E N 0.195 120.427 120.200 0.054 0.000 2.408 93 E HA 0.402 4.749 4.350 -0.006 0.000 0.259 93 E C -2.405 174.250 176.600 0.091 0.000 1.110 93 E CA -1.421 55.012 56.400 0.055 0.000 0.929 93 E CB -0.345 29.382 29.700 0.046 0.000 0.971 93 E HN 0.189 nan 8.360 nan 0.000 0.438 94 P HA 0.062 nan 4.420 nan 0.000 0.264 94 P C -0.589 176.816 177.300 0.174 0.000 1.183 94 P CA 0.680 63.867 63.100 0.144 0.000 0.763 94 P CB 0.293 32.048 31.700 0.093 0.000 0.807 95 D N 1.893 122.451 120.400 0.263 0.000 2.934 95 D HA 0.030 4.667 4.640 -0.006 0.000 0.249 95 D C 0.587 176.951 176.300 0.106 0.000 1.293 95 D CA -0.175 53.909 54.000 0.141 0.000 0.812 95 D CB 0.029 40.878 40.800 0.082 0.000 1.439 95 D HN 0.182 nan 8.370 nan 0.000 0.555 96 E N 0.142 120.442 120.200 0.166 0.000 2.118 96 E HA -0.267 4.080 4.350 -0.006 0.000 0.195 96 E C 1.279 177.895 176.600 0.026 0.000 0.992 96 E CA 0.956 57.431 56.400 0.124 0.000 0.804 96 E CB 0.299 30.100 29.700 0.169 0.000 0.741 96 E HN 0.294 nan 8.360 nan 0.000 0.458 97 Q N 0.583 120.402 119.800 0.032 0.000 2.050 97 Q HA -0.103 4.233 4.340 -0.006 0.000 0.202 97 Q C 2.138 178.133 176.000 -0.008 0.000 0.980 97 Q CA 2.040 57.852 55.803 0.015 0.000 0.840 97 Q CB -0.760 27.989 28.738 0.019 0.000 0.898 97 Q HN 0.280 nan 8.270 nan 0.000 0.424 98 G N -0.161 108.629 108.800 -0.016 0.000 2.408 98 G HA2 -0.076 3.881 3.960 -0.006 0.000 0.217 98 G HA3 -0.076 3.881 3.960 -0.006 0.000 0.217 98 G C 0.631 175.490 174.900 -0.069 0.000 1.150 98 G CA 0.712 45.795 45.100 -0.030 0.000 0.776 98 G HN 0.251 nan 8.290 nan 0.000 0.542 102 A N 1.366 124.184 122.820 -0.003 0.000 1.877 102 A HA -0.132 4.185 4.320 -0.006 0.000 0.216 102 A C 1.930 179.561 177.584 0.079 0.000 1.186 102 A CA 1.692 53.748 52.037 0.032 0.000 0.620 102 A CB -0.650 18.393 19.000 0.071 0.000 0.822 102 A HN 0.223 nan 8.150 nan 0.000 0.443 103 F N 1.121 121.028 119.950 -0.072 0.000 2.095 103 F HA -0.179 4.345 4.527 -0.005 0.000 0.298 103 F C 2.186 177.931 175.800 -0.092 0.000 1.104 103 F CA 1.974 59.939 58.000 -0.058 0.000 1.232 103 F CB -0.659 38.295 39.000 -0.075 0.000 0.987 103 F HN 0.515 nan 8.300 nan 0.000 0.475 104 E N 0.004 120.099 120.200 -0.174 0.000 2.085 104 E HA -0.208 4.138 4.350 -0.006 0.000 0.194 104 E C 2.239 178.671 176.600 -0.279 0.000 0.994 104 E CA 1.229 57.448 56.400 -0.302 0.000 0.801 104 E CB -0.357 29.226 29.700 -0.196 0.000 0.743 104 E HN 0.410 nan 8.360 nan 0.000 0.453 105 A N 1.120 123.766 122.820 -0.290 0.000 1.930 105 A HA -0.020 4.297 4.320 -0.006 0.000 0.217 105 A C 2.397 179.766 177.584 -0.358 0.000 1.175 105 A CA 1.635 53.401 52.037 -0.453 0.000 0.627 105 A CB -0.699 17.773 19.000 -0.879 0.000 0.815 105 A HN 0.427 nan 8.150 nan 0.000 0.443 106 A N -0.339 122.397 122.820 -0.139 0.000 1.930 106 A HA 0.006 4.323 4.320 -0.006 0.000 0.217 106 A C 2.117 179.691 177.584 -0.016 0.000 1.175 106 A CA 1.371 53.478 52.037 0.117 0.000 0.627 106 A CB -0.521 18.679 19.000 0.332 0.000 0.815 106 A HN 0.467 nan 8.150 nan 0.000 0.443 107 L N -0.908 120.231 121.223 -0.139 0.000 2.141 107 L HA -0.153 4.184 4.340 -0.006 0.000 0.209 107 L C 2.479 179.260 176.870 -0.148 0.000 1.094 107 L CA 1.332 56.067 54.840 -0.175 0.000 0.763 107 L CB -0.330 41.474 42.059 -0.426 0.000 0.908 107 L HN 0.363 nan 8.230 nan 0.000 0.437 108 K N -0.204 120.087 120.400 -0.182 0.000 2.097 108 K HA -0.147 4.170 4.320 -0.006 0.000 0.205 108 K C 1.614 178.114 176.600 -0.166 0.000 1.050 108 K CA 1.269 57.463 56.287 -0.154 0.000 0.938 108 K CB -0.098 32.307 32.500 -0.159 0.000 0.718 108 K HN 0.230 nan 8.250 nan 0.000 0.442 109 D N 0.190 120.426 120.400 -0.273 0.000 2.117 109 D HA -0.102 4.535 4.640 -0.006 0.000 0.198 109 D C 1.843 177.923 176.300 -0.366 0.000 0.982 109 D CA 1.293 54.975 54.000 -0.530 0.000 0.828 109 D CB -0.326 39.729 40.800 -1.242 0.000 0.967 109 D HN 0.124 nan 8.370 nan 0.000 0.464 110 T N 0.664 115.127 114.554 -0.151 0.000 2.737 110 T HA -0.071 4.276 4.350 -0.006 0.000 0.265 110 T C 2.057 176.836 174.700 0.131 0.000 1.038 110 T CA 1.444 63.631 62.100 0.145 0.000 1.144 110 T CB -0.328 68.662 68.868 0.204 0.000 0.866 110 T HN 0.177 nan 8.240 nan 0.000 0.434 111 A N 1.326 124.174 122.820 0.048 0.000 1.940 111 A HA 0.098 4.415 4.320 -0.006 0.000 0.219 111 A C 2.339 179.950 177.584 0.046 0.000 1.176 111 A CA 1.682 53.744 52.037 0.041 0.000 0.631 111 A CB -1.055 17.939 19.000 -0.009 0.000 0.814 111 A HN 0.523 nan 8.150 nan 0.000 0.446 112 G N -2.089 106.724 108.800 0.022 0.000 3.314 112 G HA2 0.224 4.181 3.960 -0.006 0.000 0.238 112 G HA3 0.224 4.181 3.960 -0.006 0.000 0.238 112 G C 0.176 175.109 174.900 0.056 0.000 1.184 112 G CA 0.030 45.141 45.100 0.018 0.000 0.806 112 G HN 0.651 nan 8.290 nan 0.000 0.536 113 H N 1.098 120.199 119.070 0.051 0.000 2.969 113 H HA 0.303 4.856 4.556 -0.005 0.000 0.269 113 H C 0.246 175.619 175.328 0.075 0.000 1.223 113 H CA -0.439 55.674 56.048 0.108 0.000 1.400 113 H CB 0.664 30.551 29.762 0.209 0.000 1.500 113 H HN 0.267 nan 8.280 nan 0.000 0.486 114 D N 1.832 122.122 120.400 -0.182 0.000 2.501 114 D HA 0.066 4.703 4.640 -0.006 0.000 0.226 114 D C 0.085 176.287 176.300 -0.163 0.000 1.198 114 D CA -0.309 53.629 54.000 -0.103 0.000 0.830 114 D CB 0.298 41.064 40.800 -0.055 0.000 1.014 114 D HN 0.453 nan 8.370 nan 0.000 0.496 115 Q N 0.178 119.749 119.800 -0.381 0.000 2.252 115 Q HA 0.478 4.815 4.340 -0.006 0.000 0.256 115 Q C -2.419 173.559 176.000 -0.036 0.000 1.020 115 Q CA -2.245 53.420 55.803 -0.230 0.000 0.913 115 Q CB 0.874 29.443 28.738 -0.281 0.000 1.286 115 Q HN -0.005 nan 8.270 nan 0.000 0.480 116 P HA -0.033 nan 4.420 nan 0.000 0.268 116 P C -0.750 176.656 177.300 0.178 0.000 1.208 116 P CA 0.332 63.476 63.100 0.074 0.000 0.777 116 P CB 0.376 32.093 31.700 0.028 0.000 0.875 117 I N 4.127 124.732 120.570 0.057 0.000 2.618 117 I HA 0.085 4.252 4.170 -0.006 0.000 0.284 117 I C -1.548 174.551 176.117 -0.029 0.000 1.146 117 I CA -1.674 59.606 61.300 -0.034 0.000 1.425 117 I CB 0.180 38.022 38.000 -0.263 0.000 1.383 117 I HN 0.240 nan 8.210 nan 0.000 0.562 118 P HA 0.066 nan 4.420 nan 0.000 0.271 118 P C 0.519 177.868 177.300 0.083 0.000 1.218 118 P CA 0.107 63.214 63.100 0.012 0.000 0.780 118 P CB 0.873 32.547 31.700 -0.044 0.000 0.901 119 G N 1.400 110.223 108.800 0.037 0.000 2.249 119 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.273 119 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.273 119 G C -0.079 174.909 174.900 0.147 0.000 1.036 119 G CA -0.093 45.042 45.100 0.059 0.000 0.824 119 G HN 0.507 nan 8.290 nan 0.000 0.504 120 V N 1.469 121.405 119.914 0.037 0.000 2.304 120 V HA 0.720 4.837 4.120 -0.006 0.000 0.262 120 V C 0.514 176.605 176.094 -0.005 0.000 1.061 120 V CA 0.396 62.692 62.300 -0.006 0.000 0.872 120 V CB 0.627 32.307 31.823 -0.238 0.000 1.077 120 V HN 1.350 nan 8.190 nan 0.000 0.480 121 S N 2.130 117.834 115.700 0.007 0.000 2.627 121 S HA 0.281 4.748 4.470 -0.006 0.000 0.268 121 S C 0.547 175.001 174.600 -0.243 0.000 1.130 121 S CA -0.205 57.857 58.200 -0.229 0.000 0.819 121 S CB 1.435 64.537 63.200 -0.164 0.000 1.100 121 S HN 0.705 nan 8.310 nan 0.000 0.465 122 E N 0.533 120.413 120.200 -0.534 0.000 2.268 122 E HA -0.035 4.311 4.350 -0.006 0.000 0.195 122 E C 1.290 177.873 176.600 -0.027 0.000 0.995 122 E CA 0.948 57.230 56.400 -0.197 0.000 0.836 122 E CB -0.560 29.018 29.700 -0.203 0.000 0.763 122 E HN 0.630 nan 8.360 nan 0.000 0.491 123 L N 0.373 121.561 121.223 -0.059 0.000 2.127 123 L HA -0.008 4.328 4.340 -0.006 0.000 0.203 123 L C 1.853 178.732 176.870 0.015 0.000 1.080 123 L CA 1.259 56.089 54.840 -0.016 0.000 0.768 123 L CB -0.114 41.926 42.059 -0.032 0.000 0.924 123 L HN 0.125 nan 8.230 nan 0.000 0.444 124 E N -1.683 118.532 120.200 0.025 0.000 2.476 124 E HA 0.063 4.410 4.350 -0.006 0.000 0.199 124 E C 0.085 176.750 176.600 0.108 0.000 1.021 124 E CA -0.166 56.262 56.400 0.046 0.000 0.907 124 E CB 0.748 30.464 29.700 0.026 0.000 0.974 124 E HN 0.250 nan 8.360 nan 0.000 0.489 125 C N -0.312 119.095 119.300 0.177 0.000 2.547 125 C HA 0.610 5.067 4.460 -0.006 0.000 0.313 125 C C 1.650 176.808 174.990 0.280 0.000 1.191 125 C CA -0.470 58.728 59.018 0.300 0.000 1.474 125 C CB 0.848 28.861 27.740 0.455 0.000 2.081 125 C HN 0.476 nan 8.230 nan 0.000 0.476 126 G N 2.757 111.699 108.800 0.237 0.000 2.744 126 G HA2 0.046 4.003 3.960 -0.006 0.000 0.211 126 G HA3 0.046 4.003 3.960 -0.006 0.000 0.211 126 G C 0.506 175.479 174.900 0.123 0.000 1.143 126 G CA 0.554 45.743 45.100 0.149 0.000 0.788 126 G HN 0.771 nan 8.290 nan 0.000 0.534 127 N N -0.899 117.914 118.700 0.188 0.000 2.635 127 N HA 0.033 4.769 4.740 -0.006 0.000 0.252 127 N C 0.768 176.380 175.510 0.171 0.000 1.589 127 N CA -0.807 52.286 53.050 0.072 0.000 0.828 127 N CB -0.345 38.101 38.487 -0.068 0.000 1.403 127 N HN 0.253 nan 8.380 nan 0.000 0.518 128 Y N 0.245 120.665 120.300 0.200 0.000 2.365 128 Y HA -0.029 4.518 4.550 -0.005 0.000 0.287 128 Y C 1.347 177.377 175.900 0.216 0.000 1.162 128 Y CA 1.172 59.410 58.100 0.230 0.000 1.260 128 Y CB -0.134 38.409 38.460 0.139 0.000 0.976 128 Y HN 0.079 nan 8.280 nan 0.000 0.548 129 R N 0.155 120.463 120.500 -0.320 0.000 2.275 129 R HA -0.001 4.335 4.340 -0.006 0.000 0.199 129 R C -0.111 176.160 176.300 -0.048 0.000 0.989 129 R CA 0.837 56.816 56.100 -0.200 0.000 1.016 129 R CB -0.087 30.004 30.300 -0.349 0.000 0.918 129 R HN 0.281 nan 8.270 nan 0.000 0.473 130 D N 1.005 121.378 120.400 -0.044 0.000 2.540 130 D HA 0.099 4.735 4.640 -0.006 0.000 0.251 130 D C -0.864 175.316 176.300 -0.200 0.000 1.159 130 D CA -0.066 53.893 54.000 -0.068 0.000 0.974 130 D CB 0.025 40.783 40.800 -0.070 0.000 0.996 130 D HN 0.076 nan 8.370 nan 0.000 0.512 131 H N 0.947 120.007 119.070 -0.017 0.000 2.895 131 H HA 0.401 4.954 4.556 -0.005 0.000 0.373 131 H C -1.152 174.154 175.328 -0.037 0.000 1.174 131 H CA -0.720 55.276 56.048 -0.086 0.000 1.144 131 H CB 2.211 31.867 29.762 -0.176 0.000 1.793 131 H HN 0.207 nan 8.280 nan 0.000 0.551 132 D N 2.654 123.121 120.400 0.112 0.000 2.411 132 D HA 0.017 4.653 4.640 -0.006 0.000 0.239 132 D C 0.515 176.865 176.300 0.085 0.000 1.307 132 D CA -0.410 53.639 54.000 0.081 0.000 0.930 132 D CB 0.935 41.776 40.800 0.067 0.000 1.395 132 D HN 0.250 nan 8.370 nan 0.000 0.536 133 L N 3.640 124.908 121.223 0.075 0.000 1.994 133 L HA 0.023 4.359 4.340 -0.006 0.000 0.208 133 L C 2.184 179.107 176.870 0.089 0.000 1.071 133 L CA 2.628 57.518 54.840 0.083 0.000 0.745 133 L CB -0.667 41.443 42.059 0.084 0.000 0.892 133 L HN 0.394 nan 8.230 nan 0.000 0.431 134 A N -0.406 122.455 122.820 0.068 0.000 1.892 134 A HA -0.224 4.093 4.320 -0.006 0.000 0.218 134 A C 2.442 180.056 177.584 0.051 0.000 1.188 134 A CA 2.429 54.498 52.037 0.053 0.000 0.631 134 A CB -1.353 17.669 19.000 0.035 0.000 0.822 134 A HN 0.609 nan 8.150 nan 0.000 0.447 135 A N -0.569 122.286 122.820 0.059 0.000 1.969 135 A HA 0.225 4.542 4.320 -0.006 0.000 0.218 135 A C 2.480 180.156 177.584 0.154 0.000 1.169 135 A CA 1.950 54.023 52.037 0.060 0.000 0.635 135 A CB -0.924 18.132 19.000 0.093 0.000 0.810 135 A HN 1.069 nan 8.150 nan 0.000 0.445 136 A N 0.124 123.047 122.820 0.172 0.000 1.877 136 A HA -0.166 4.150 4.320 -0.006 0.000 0.216 136 A C 2.241 179.949 177.584 0.207 0.000 1.186 136 A CA 1.534 53.697 52.037 0.209 0.000 0.620 136 A CB -0.480 18.607 19.000 0.145 0.000 0.822 136 A HN 0.542 nan 8.150 nan 0.000 0.443 137 R N -1.239 119.348 120.500 0.146 0.000 2.096 137 R HA -0.159 4.177 4.340 -0.006 0.000 0.235 137 R C 2.432 178.787 176.300 0.092 0.000 1.127 137 R CA 1.540 57.715 56.100 0.125 0.000 0.968 137 R CB -0.251 30.110 30.300 0.103 0.000 0.861 137 R HN 0.560 nan 8.270 nan 0.000 0.440 138 Q N -0.083 119.746 119.800 0.048 0.000 2.167 138 Q HA -0.134 4.202 4.340 -0.006 0.000 0.202 138 Q C 1.677 177.670 176.000 -0.011 0.000 0.970 138 Q CA 1.559 57.351 55.803 -0.018 0.000 0.855 138 Q CB -0.107 28.576 28.738 -0.091 0.000 0.911 138 Q HN 0.445 nan 8.270 nan 0.000 0.438 139 H N -0.983 118.158 119.070 0.117 0.000 2.395 139 H HA 0.069 4.622 4.556 -0.005 0.000 0.299 139 H C 1.640 177.088 175.328 0.200 0.000 1.070 139 H CA 1.294 57.456 56.048 0.190 0.000 1.356 139 H CB -0.074 29.840 29.762 0.252 0.000 1.401 139 H HN 0.399 nan 8.280 nan 0.000 0.524 140 A N 1.387 124.379 122.820 0.287 0.000 1.873 140 A HA -0.163 4.154 4.320 -0.006 0.000 0.215 140 A C 2.510 180.090 177.584 -0.007 0.000 1.186 140 A CA 1.167 53.276 52.037 0.119 0.000 0.616 140 A CB -0.345 18.722 19.000 0.111 0.000 0.823 140 A HN 0.306 nan 8.150 nan 0.000 0.442 141 R N -0.243 120.267 120.500 0.015 0.000 2.081 141 R HA -0.128 4.209 4.340 -0.006 0.000 0.235 141 R C 1.597 177.879 176.300 -0.030 0.000 1.131 141 R CA 1.463 57.550 56.100 -0.022 0.000 0.960 141 R CB -0.483 29.810 30.300 -0.012 0.000 0.856 141 R HN 0.489 nan 8.270 nan 0.000 0.436 142 D N 0.283 120.683 120.400 0.001 0.000 2.117 142 D HA -0.118 4.519 4.640 -0.006 0.000 0.197 142 D C 2.005 178.291 176.300 -0.024 0.000 0.987 142 D CA 1.015 55.018 54.000 0.005 0.000 0.829 142 D CB -0.187 40.644 40.800 0.051 0.000 0.961 142 D HN 0.007 nan 8.370 nan 0.000 0.460 143 V N 1.119 120.994 119.914 -0.065 0.000 2.343 143 V HA -0.209 3.908 4.120 -0.006 0.000 0.247 143 V C 2.632 178.622 176.094 -0.173 0.000 1.051 143 V CA 1.131 63.329 62.300 -0.171 0.000 1.036 143 V CB -0.421 31.154 31.823 -0.414 0.000 0.654 143 V HN 0.187 nan 8.190 nan 0.000 0.451 144 L N -0.316 120.802 121.223 -0.174 0.000 2.141 144 L HA -0.160 4.177 4.340 -0.006 0.000 0.209 144 L C 2.322 179.136 176.870 -0.095 0.000 1.094 144 L CA 1.362 56.111 54.840 -0.152 0.000 0.763 144 L CB -0.719 41.252 42.059 -0.145 0.000 0.908 144 L HN 0.347 nan 8.230 nan 0.000 0.437 145 D N -0.182 120.177 120.400 -0.069 0.000 2.117 145 D HA -0.177 4.460 4.640 -0.006 0.000 0.198 145 D C 2.283 178.562 176.300 -0.035 0.000 0.982 145 D CA 1.143 55.117 54.000 -0.044 0.000 0.828 145 D CB -0.115 40.667 40.800 -0.030 0.000 0.967 145 D HN 0.423 nan 8.370 nan 0.000 0.464 146 Q N -0.084 119.696 119.800 -0.034 0.000 2.123 146 Q HA 0.176 4.513 4.340 -0.006 0.000 0.199 146 Q C 0.684 176.671 176.000 -0.022 0.000 0.966 146 Q CA 0.844 56.636 55.803 -0.018 0.000 0.845 146 Q CB 0.260 28.994 28.738 -0.007 0.000 0.907 146 Q HN 0.256 nan 8.270 nan 0.000 0.439 147 G N 0.640 109.412 108.800 -0.046 0.000 3.190 147 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.686 147 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.686 147 G C -0.846 174.038 174.900 -0.027 0.000 1.033 147 G CA -0.800 44.273 45.100 -0.044 0.000 0.797 147 G HN 0.100 nan 8.290 nan 0.000 0.567 148 L N 2.564 123.763 121.223 -0.041 0.000 2.456 148 L HA 0.824 5.161 4.340 -0.006 0.000 0.257 148 L C 0.735 177.632 176.870 0.045 0.000 1.162 148 L CA -0.466 54.377 54.840 0.006 0.000 0.808 148 L CB 1.253 43.302 42.059 -0.018 0.000 1.136 148 L HN 0.917 nan 8.230 nan 0.000 0.466 149 K N 0.496 120.956 120.400 0.100 0.000 2.607 149 K HA 0.336 4.653 4.320 -0.006 0.000 0.287 149 K C -1.745 174.928 176.600 0.122 0.000 0.996 149 K CA -0.661 55.678 56.287 0.086 0.000 0.876 149 K CB 1.258 33.797 32.500 0.065 0.000 1.496 149 K HN 0.231 nan 8.250 nan 0.000 0.415 150 V N 2.290 122.251 119.914 0.078 0.000 2.432 150 V HA 0.155 4.271 4.120 -0.006 0.000 0.271 150 V C 0.036 176.139 176.094 0.015 0.000 1.046 150 V CA -0.173 62.172 62.300 0.076 0.000 0.945 150 V CB 0.817 32.675 31.823 0.059 0.000 0.992 150 V HN 0.771 nan 8.190 nan 0.000 0.471 151 Q N 4.534 124.304 119.800 -0.050 0.000 2.278 151 Q HA 0.326 4.662 4.340 -0.006 0.000 0.257 151 Q C 0.048 175.933 176.000 -0.191 0.000 0.928 151 Q CA -0.383 55.269 55.803 -0.252 0.000 0.932 151 Q CB 1.105 29.326 28.738 -0.860 0.000 1.221 151 Q HN 0.875 nan 8.270 nan 0.000 0.434 152 E N 1.630 121.742 120.200 -0.146 0.000 2.373 152 E HA 0.276 4.622 4.350 -0.006 0.000 0.263 152 E C -0.816 175.704 176.600 -0.133 0.000 1.073 152 E CA -0.606 55.729 56.400 -0.108 0.000 0.894 152 E CB 0.745 30.394 29.700 -0.086 0.000 1.008 152 E HN 0.434 nan 8.360 nan 0.000 0.420 153 T N 3.573 118.063 114.554 -0.105 0.000 2.737 153 T HA 0.209 4.555 4.350 -0.006 0.000 0.296 153 T C -0.077 174.564 174.700 -0.098 0.000 0.922 153 T CA -0.489 61.558 62.100 -0.089 0.000 1.079 153 T CB 0.042 68.876 68.868 -0.057 0.000 0.892 153 T HN 0.333 nan 8.240 nan 0.000 0.514 154 I N 5.408 125.931 120.570 -0.079 0.000 2.297 154 I HA 0.231 4.397 4.170 -0.006 0.000 0.291 154 I C 0.246 176.343 176.117 -0.033 0.000 1.033 154 I CA -0.768 60.497 61.300 -0.058 0.000 1.253 154 I CB 0.595 38.567 38.000 -0.046 0.000 1.396 154 I HN 0.320 nan 8.210 nan 0.000 0.476 155 L N 6.391 127.594 121.223 -0.033 0.000 2.436 155 L HA 0.352 4.689 4.340 -0.006 0.000 0.265 155 L C 0.602 177.478 176.870 0.011 0.000 1.168 155 L CA -0.320 54.516 54.840 -0.007 0.000 0.815 155 L CB 0.715 42.760 42.059 -0.022 0.000 1.109 155 L HN 0.389 nan 8.230 nan 0.000 0.462 156 L N 0.770 122.012 121.223 0.032 0.000 2.479 156 L HA 0.182 4.519 4.340 -0.006 0.000 0.248 156 L C 0.816 177.699 176.870 0.021 0.000 1.205 156 L CA -0.221 54.640 54.840 0.035 0.000 0.817 156 L CB 0.592 42.681 42.059 0.051 0.000 1.162 156 L HN 0.618 nan 8.230 nan 0.000 0.486 157 E N 0.000 120.212 120.200 0.020 0.000 2.725 157 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 157 E CA 0.000 56.408 56.400 0.013 0.000 0.976 157 E CB 0.000 29.707 29.700 0.011 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440