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 3ccq_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.170 176.300 -0.217 0.000 1.140 1 M CA 0.000 55.148 55.300 -0.253 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 2 H N 1.528 120.558 119.070 -0.066 0.000 2.710 2 H HA 0.889 5.445 4.556 -0.000 0.000 0.361 2 H C -0.344 174.961 175.328 -0.038 0.000 1.175 2 H CA -0.781 55.258 56.048 -0.015 0.000 1.206 2 H CB 2.106 31.886 29.762 0.030 0.000 1.750 2 H HN 0.744 nan 8.280 nan 0.000 0.553 3 A N 2.617 125.530 122.820 0.155 0.000 2.273 3 A HA 0.397 4.717 4.320 -0.000 0.000 0.315 3 A C -0.849 176.771 177.584 0.061 0.000 1.256 3 A CA -0.562 51.509 52.037 0.056 0.000 0.851 3 A CB 0.184 19.200 19.000 0.027 0.000 1.172 3 A HN 0.509 nan 8.150 nan 0.000 0.508 4 L N 3.101 124.343 121.223 0.031 0.000 2.307 4 L HA 0.570 4.910 4.340 -0.000 0.000 0.282 4 L C -0.886 176.004 176.870 0.033 0.000 1.051 4 L CA -0.647 54.217 54.840 0.040 0.000 0.804 4 L CB 1.738 43.797 42.059 -0.000 0.000 1.197 4 L HN 0.446 nan 8.230 nan 0.000 0.431 5 V N 3.461 123.398 119.914 0.039 0.000 2.482 5 V HA 0.208 4.328 4.120 -0.000 0.000 0.295 5 V C -0.162 175.966 176.094 0.056 0.000 1.026 5 V CA -0.686 61.638 62.300 0.040 0.000 0.856 5 V CB 1.635 33.464 31.823 0.010 0.000 1.001 5 V HN 0.748 nan 8.190 nan 0.000 0.424 6 Q N 3.603 123.449 119.800 0.075 0.000 2.297 6 Q HA 0.383 4.723 4.340 -0.000 0.000 0.267 6 Q C 0.007 176.055 176.000 0.081 0.000 1.006 6 Q CA 0.065 55.916 55.803 0.080 0.000 0.896 6 Q CB 0.872 29.649 28.738 0.066 0.000 1.186 6 Q HN 0.810 nan 8.270 nan 0.000 0.392 7 L N 3.229 124.498 121.223 0.077 0.000 2.817 7 L HA 0.340 4.680 4.340 -0.000 0.000 0.248 7 L C 0.239 177.160 176.870 0.084 0.000 1.133 7 L CA 0.051 54.926 54.840 0.058 0.000 0.935 7 L CB 0.440 42.474 42.059 -0.042 0.000 1.266 7 L HN 0.525 nan 8.230 nan 0.000 0.535 8 R N 0.101 120.678 120.500 0.128 0.000 2.534 8 R HA 0.482 4.822 4.340 -0.000 0.000 0.301 8 R C 0.131 176.504 176.300 0.121 0.000 0.961 8 R CA -0.529 55.670 56.100 0.166 0.000 0.871 8 R CB 1.949 32.437 30.300 0.313 0.000 1.170 8 R HN -0.019 nan 8.270 nan 0.000 0.446 9 G N 0.774 109.622 108.800 0.081 0.000 2.699 9 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.246 9 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.246 9 G C 0.793 175.682 174.900 -0.020 0.000 1.219 9 G CA -0.245 44.873 45.100 0.030 0.000 0.866 9 G HN 0.869 nan 8.290 nan 0.000 0.572 10 E N -0.877 119.300 120.200 -0.038 0.000 2.107 10 E HA -0.080 4.269 4.350 -0.000 0.000 0.191 10 E C 0.760 177.319 176.600 -0.069 0.000 0.982 10 E CA 0.244 56.597 56.400 -0.078 0.000 0.809 10 E CB -0.257 29.415 29.700 -0.047 0.000 0.756 10 E HN 0.143 nan 8.360 nan 0.000 0.459 11 V N 3.439 123.336 119.914 -0.030 0.000 2.539 11 V HA -0.134 3.985 4.120 -0.000 0.000 0.300 11 V C 0.301 176.390 176.094 -0.008 0.000 1.019 11 V CA 0.901 63.192 62.300 -0.016 0.000 1.160 11 V CB -0.356 31.466 31.823 -0.001 0.000 0.901 11 V HN 0.514 nan 8.190 nan 0.000 0.481 12 N N 0.635 119.330 118.700 -0.009 0.000 2.980 12 N HA -0.189 4.551 4.740 -0.000 0.000 0.219 12 N C 0.145 175.674 175.510 0.032 0.000 0.883 12 N CA 1.666 54.726 53.050 0.017 0.000 1.018 12 N CB -0.837 37.679 38.487 0.048 0.000 1.041 12 N HN 0.908 nan 8.380 nan 0.000 0.592 13 M N 0.524 120.088 119.600 -0.061 0.000 2.235 13 M HA 0.273 4.753 4.480 -0.000 0.000 0.351 13 M C 0.339 176.617 176.300 -0.035 0.000 1.178 13 M CA -0.245 54.955 55.300 -0.166 0.000 1.143 13 M CB 0.698 32.896 32.600 -0.670 0.000 1.530 13 M HN 0.018 nan 8.290 nan 0.000 0.461 14 H N 2.361 121.342 119.070 -0.148 0.000 3.092 14 H HA -0.049 4.507 4.556 -0.000 0.000 0.332 14 H C 0.712 175.977 175.328 -0.105 0.000 1.029 14 H CA 0.410 56.409 56.048 -0.083 0.000 1.376 14 H CB 0.546 30.291 29.762 -0.029 0.000 1.329 14 H HN 0.850 nan 8.280 nan 0.000 0.598 15 T N 1.833 116.391 114.554 0.006 0.000 2.746 15 T HA -0.181 4.168 4.350 -0.000 0.000 0.267 15 T C 1.558 176.252 174.700 -0.011 0.000 1.039 15 T CA 1.592 63.679 62.100 -0.022 0.000 1.142 15 T CB -0.218 68.630 68.868 -0.033 0.000 0.866 15 T HN 0.732 nan 8.240 nan 0.000 0.444 16 D N 1.001 121.414 120.400 0.021 0.000 2.310 16 D HA -0.042 4.598 4.640 -0.000 0.000 0.212 16 D C 1.818 178.119 176.300 0.002 0.000 0.965 16 D CA 0.611 54.620 54.000 0.015 0.000 0.879 16 D CB -0.561 40.258 40.800 0.033 0.000 0.921 16 D HN 0.413 nan 8.370 nan 0.000 0.510 17 I N -0.200 120.368 120.570 -0.003 0.000 2.339 17 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 17 I C 2.697 178.758 176.117 -0.094 0.000 1.096 17 I CA 0.506 61.780 61.300 -0.043 0.000 1.408 17 I CB -0.308 37.642 38.000 -0.082 0.000 1.092 17 I HN 0.020 nan 8.210 nan 0.000 0.423 18 Q N 0.971 120.698 119.800 -0.123 0.000 2.170 18 Q HA -0.243 4.097 4.340 -0.000 0.000 0.203 18 Q C 1.570 177.509 176.000 -0.101 0.000 0.976 18 Q CA 1.713 57.437 55.803 -0.133 0.000 0.858 18 Q CB 0.132 28.798 28.738 -0.121 0.000 0.907 18 Q HN 0.407 nan 8.270 nan 0.000 0.433 19 D N -0.586 119.772 120.400 -0.070 0.000 2.117 19 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 19 D C 1.779 178.041 176.300 -0.063 0.000 0.982 19 D CA 1.598 55.564 54.000 -0.058 0.000 0.828 19 D CB -0.310 40.470 40.800 -0.034 0.000 0.967 19 D HN 0.236 nan 8.370 nan 0.000 0.464 20 T N 1.304 115.828 114.554 -0.051 0.000 2.684 20 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 20 T C 2.225 176.891 174.700 -0.057 0.000 1.036 20 T CA 0.627 62.703 62.100 -0.040 0.000 1.148 20 T CB -0.357 68.497 68.868 -0.022 0.000 0.863 20 T HN 0.121 nan 8.240 nan 0.000 0.436 21 L N 0.598 121.772 121.223 -0.081 0.000 2.012 21 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 21 L C 2.769 179.522 176.870 -0.195 0.000 1.073 21 L CA 1.584 56.358 54.840 -0.110 0.000 0.748 21 L CB -0.542 41.447 42.059 -0.116 0.000 0.891 21 L HN 0.350 nan 8.230 nan 0.000 0.431 22 E N -0.492 119.556 120.200 -0.254 0.000 2.153 22 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 22 E C 2.237 178.703 176.600 -0.223 0.000 0.988 22 E CA 1.165 57.307 56.400 -0.430 0.000 0.811 22 E CB -0.077 29.453 29.700 -0.283 0.000 0.746 22 E HN 0.505 nan 8.360 nan 0.000 0.466 23 M N 0.062 119.601 119.600 -0.101 0.000 2.319 23 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 23 M C 1.332 177.633 176.300 0.003 0.000 1.068 23 M CA 0.893 56.175 55.300 -0.029 0.000 1.118 23 M CB 0.203 32.792 32.600 -0.018 0.000 1.395 23 M HN 0.064 nan 8.290 nan 0.000 0.435 24 L N 0.810 122.021 121.223 -0.020 0.000 2.737 24 L HA 0.096 4.436 4.340 -0.000 0.000 0.236 24 L C 0.117 176.979 176.870 -0.013 0.000 1.219 24 L CA -0.289 54.562 54.840 0.018 0.000 1.021 24 L CB -0.727 41.339 42.059 0.011 0.000 1.291 24 L HN 0.396 nan 8.230 nan 0.000 0.470 25 N N 0.900 119.586 118.700 -0.023 0.000 2.681 25 N HA -0.246 4.494 4.740 -0.000 0.000 0.250 25 N C -0.039 175.488 175.510 0.029 0.000 1.133 25 N CA 1.078 54.153 53.050 0.041 0.000 0.732 25 N CB -1.021 37.512 38.487 0.077 0.000 1.107 25 N HN 0.466 nan 8.380 nan 0.000 0.559 26 I N 0.325 120.810 120.570 -0.142 0.000 2.390 26 I HA 0.184 4.354 4.170 -0.000 0.000 0.283 26 I C 0.571 176.513 176.117 -0.292 0.000 1.016 26 I CA -0.533 60.727 61.300 -0.067 0.000 1.151 26 I CB 0.612 38.608 38.000 -0.008 0.000 1.293 26 I HN -0.023 nan 8.210 nan 0.000 0.458 27 H N 5.206 124.184 119.070 -0.154 0.000 2.740 27 H HA 0.356 4.912 4.556 -0.000 0.000 0.265 27 H C -0.467 174.575 175.328 -0.476 0.000 0.978 27 H CA 0.031 55.874 56.048 -0.342 0.000 1.198 27 H CB 0.264 29.744 29.762 -0.470 0.000 1.467 27 H HN 0.496 nan 8.280 nan 0.000 0.511 28 H N -0.914 117.971 119.070 -0.308 0.000 2.894 28 H HA 0.304 4.860 4.556 -0.000 0.000 0.368 28 H C -0.324 174.830 175.328 -0.289 0.000 1.181 28 H CA -1.145 54.647 56.048 -0.427 0.000 1.146 28 H CB 1.087 30.388 29.762 -0.768 0.000 1.839 28 H HN -0.143 nan 8.280 nan 0.000 0.557 29 V N 2.322 122.231 119.914 -0.008 0.000 2.740 29 V HA -0.032 4.088 4.120 -0.000 0.000 0.303 29 V C 0.486 176.629 176.094 0.081 0.000 1.054 29 V CA 0.243 62.564 62.300 0.035 0.000 1.106 29 V CB 0.193 32.037 31.823 0.036 0.000 0.957 29 V HN 0.869 nan 8.190 nan 0.000 0.486 30 N N 1.165 119.941 118.700 0.127 0.000 2.948 30 N HA -0.167 4.573 4.740 -0.000 0.000 0.239 30 N C 0.096 175.766 175.510 0.267 0.000 0.954 30 N CA 0.997 54.148 53.050 0.169 0.000 0.941 30 N CB -1.483 37.090 38.487 0.143 0.000 1.101 30 N HN 0.893 nan 8.380 nan 0.000 0.579 31 H N -0.501 118.609 119.070 0.067 0.000 2.511 31 H HA 0.472 5.028 4.556 -0.000 0.000 0.346 31 H C 0.063 175.408 175.328 0.027 0.000 1.128 31 H CA -0.118 55.961 56.048 0.053 0.000 1.342 31 H CB 1.700 31.498 29.762 0.059 0.000 1.470 31 H HN 0.274 nan 8.280 nan 0.000 0.546 32 C N 2.834 122.174 119.300 0.067 0.000 2.561 32 C HA 0.586 5.046 4.460 -0.000 0.000 0.319 32 C C -0.054 174.934 174.990 -0.004 0.000 1.198 32 C CA -0.109 58.925 59.018 0.026 0.000 1.665 32 C CB 1.516 29.258 27.740 0.004 0.000 2.258 32 C HN 0.845 nan 8.230 nan 0.000 0.493 33 T N 4.163 118.711 114.554 -0.010 0.000 2.900 33 T HA 0.575 4.925 4.350 -0.000 0.000 0.303 33 T C -1.490 173.178 174.700 -0.053 0.000 1.142 33 T CA -0.437 61.644 62.100 -0.033 0.000 1.007 33 T CB 0.979 69.829 68.868 -0.030 0.000 1.156 33 T HN 0.679 nan 8.240 nan 0.000 0.490 34 L N 3.962 125.140 121.223 -0.076 0.000 2.264 34 L HA 0.667 5.007 4.340 -0.000 0.000 0.287 34 L C -0.083 176.681 176.870 -0.176 0.000 1.039 34 L CA -0.978 53.804 54.840 -0.097 0.000 0.829 34 L CB 1.305 43.312 42.059 -0.087 0.000 1.211 34 L HN 0.346 nan 8.230 nan 0.000 0.427 35 V N 5.856 125.636 119.914 -0.223 0.000 2.417 35 V HA 0.587 4.707 4.120 -0.000 0.000 0.291 35 V C -2.322 173.519 176.094 -0.422 0.000 1.024 35 V CA -2.142 59.880 62.300 -0.464 0.000 0.861 35 V CB 2.264 33.773 31.823 -0.523 0.000 0.985 35 V HN 0.443 nan 8.190 nan 0.000 0.436 36 P HA 0.216 nan 4.420 nan 0.000 0.271 36 P C -0.950 176.244 177.300 -0.176 0.000 1.218 36 P CA 0.008 62.956 63.100 -0.253 0.000 0.780 36 P CB 0.369 32.001 31.700 -0.113 0.000 0.901 37 E N 1.374 121.490 120.200 -0.141 0.000 1.936 37 E HA 0.222 4.572 4.350 -0.000 0.000 0.267 37 E C -0.411 176.193 176.600 0.008 0.000 1.076 37 E CA -0.104 56.242 56.400 -0.090 0.000 0.870 37 E CB 0.067 29.651 29.700 -0.194 0.000 1.093 37 E HN 0.396 nan 8.360 nan 0.000 0.411 38 T N 0.821 115.431 114.554 0.094 0.000 2.916 38 T HA 0.114 4.464 4.350 -0.000 0.000 0.292 38 T C 0.551 175.291 174.700 0.067 0.000 1.064 38 T CA -0.880 61.272 62.100 0.087 0.000 1.011 38 T CB 1.609 70.553 68.868 0.128 0.000 1.152 38 T HN 0.162 nan 8.240 nan 0.000 0.510 39 D N 1.132 121.548 120.400 0.028 0.000 2.116 39 D HA -0.128 4.512 4.640 -0.000 0.000 0.193 39 D C 2.218 178.517 176.300 -0.002 0.000 0.998 39 D CA 1.685 55.692 54.000 0.012 0.000 0.836 39 D CB -0.441 40.358 40.800 -0.002 0.000 0.951 39 D HN 0.610 nan 8.370 nan 0.000 0.449 40 A N 0.082 122.877 122.820 -0.041 0.000 1.858 40 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 40 A C 2.204 179.737 177.584 -0.085 0.000 1.190 40 A CA 1.204 53.177 52.037 -0.106 0.000 0.617 40 A CB -1.277 17.595 19.000 -0.213 0.000 0.827 40 A HN 0.318 nan 8.150 nan 0.000 0.443 41 Y N -0.859 119.420 120.300 -0.035 0.000 2.333 41 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 41 Y C 2.739 178.603 175.900 -0.059 0.000 1.144 41 Y CA 1.286 59.358 58.100 -0.047 0.000 1.228 41 Y CB -0.055 38.378 38.460 -0.046 0.000 0.985 41 Y HN 0.231 nan 8.280 nan 0.000 0.542 42 R N -0.347 120.218 120.500 0.109 0.000 2.090 42 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 42 R C 2.485 178.789 176.300 0.007 0.000 1.110 42 R CA 1.026 57.151 56.100 0.042 0.000 0.973 42 R CB -0.531 29.796 30.300 0.045 0.000 0.869 42 R HN 0.392 nan 8.270 nan 0.000 0.440 43 G N 0.278 109.083 108.800 0.008 0.000 2.422 43 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 43 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 43 G C 1.394 176.288 174.900 -0.010 0.000 1.140 43 G CA 0.339 45.436 45.100 -0.004 0.000 0.775 43 G HN 0.163 nan 8.290 nan 0.000 0.545 44 M N 0.697 120.297 119.600 -0.000 0.000 2.099 44 M HA -0.039 4.441 4.480 -0.000 0.000 0.262 44 M C 2.837 179.118 176.300 -0.031 0.000 1.067 44 M CA 1.502 56.803 55.300 0.002 0.000 1.124 44 M CB -0.468 32.160 32.600 0.047 0.000 1.353 44 M HN 0.224 nan 8.290 nan 0.000 0.410 45 V N -1.620 118.241 119.914 -0.089 0.000 2.667 45 V HA -0.019 4.101 4.120 -0.000 0.000 0.252 45 V C 2.302 178.282 176.094 -0.190 0.000 1.065 45 V CA 1.514 63.675 62.300 -0.232 0.000 1.083 45 V CB -1.468 30.031 31.823 -0.541 0.000 0.692 45 V HN 0.341 nan 8.190 nan 0.000 0.468 46 A N 0.521 123.280 122.820 -0.103 0.000 1.933 46 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 46 A C 2.392 179.981 177.584 0.009 0.000 1.175 46 A CA 2.099 54.122 52.037 -0.024 0.000 0.628 46 A CB -0.570 18.428 19.000 -0.002 0.000 0.814 46 A HN 0.622 nan 8.150 nan 0.000 0.444 47 K N -0.537 119.866 120.400 0.006 0.000 2.155 47 K HA 0.005 4.324 4.320 -0.000 0.000 0.203 47 K C 1.309 177.955 176.600 0.077 0.000 1.052 47 K CA 1.229 57.535 56.287 0.031 0.000 0.948 47 K CB -0.036 32.475 32.500 0.020 0.000 0.728 47 K HN 0.239 nan 8.250 nan 0.000 0.448 48 V N 1.979 121.933 119.914 0.067 0.000 3.541 48 V HA -0.128 3.992 4.120 -0.000 0.000 0.267 48 V C 1.851 178.046 176.094 0.168 0.000 1.213 48 V CA 0.598 62.982 62.300 0.140 0.000 1.149 48 V CB -0.489 31.373 31.823 0.066 0.000 0.822 48 V HN 0.473 nan 8.190 nan 0.000 0.462 49 N N 1.790 120.555 118.700 0.109 0.000 2.171 49 N HA -0.290 4.450 4.740 -0.000 0.000 0.200 49 N C 1.160 176.707 175.510 0.062 0.000 0.991 49 N CA 2.397 55.539 53.050 0.154 0.000 0.906 49 N CB -0.057 38.503 38.487 0.122 0.000 1.060 49 N HN 0.548 nan 8.380 nan 0.000 0.510 50 D N -1.470 118.862 120.400 -0.114 0.000 2.340 50 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 50 D C 0.300 176.200 176.300 -0.666 0.000 1.039 50 D CA 0.360 54.106 54.000 -0.424 0.000 0.866 50 D CB -0.069 40.347 40.800 -0.640 0.000 0.913 50 D HN 0.406 nan 8.370 nan 0.000 0.523 51 F N 0.206 120.162 119.950 0.009 0.000 2.772 51 F HA 0.223 4.750 4.527 -0.000 0.000 0.316 51 F C 0.355 176.162 175.800 0.011 0.000 1.114 51 F CA -0.386 57.613 58.000 -0.001 0.000 1.191 51 F CB 1.037 40.033 39.000 -0.007 0.000 1.065 51 F HN -0.282 nan 8.300 nan 0.000 0.534 52 V N -0.073 119.929 119.914 0.147 0.000 3.156 52 V HA 0.903 5.023 4.120 -0.000 0.000 0.310 52 V C -1.370 174.783 176.094 0.099 0.000 1.234 52 V CA -0.969 61.412 62.300 0.135 0.000 1.065 52 V CB 2.241 34.166 31.823 0.170 0.000 1.088 52 V HN -0.065 nan 8.190 nan 0.000 0.451 53 A N 2.333 125.189 122.820 0.061 0.000 2.385 53 A HA 0.876 5.196 4.320 -0.000 0.000 0.290 53 A C -1.166 176.358 177.584 -0.101 0.000 1.094 53 A CA -0.350 51.605 52.037 -0.135 0.000 0.729 53 A CB 0.901 19.743 19.000 -0.263 0.000 1.194 53 A HN 1.393 nan 8.150 nan 0.000 0.442 54 F N 0.726 120.511 119.950 -0.274 0.000 2.650 54 F HA 0.993 5.520 4.527 -0.000 0.000 0.320 54 F C 0.204 175.850 175.800 -0.257 0.000 1.091 54 F CA -0.510 57.344 58.000 -0.244 0.000 0.962 54 F CB 1.388 40.269 39.000 -0.198 0.000 1.363 54 F HN 1.324 nan 8.300 nan 0.000 0.482 55 G N 0.258 109.039 108.800 -0.032 0.000 2.339 55 G HA2 0.280 4.240 3.960 -0.000 0.000 0.302 55 G HA3 0.280 4.240 3.960 -0.000 0.000 0.302 55 G C -2.349 172.664 174.900 0.189 0.000 1.425 55 G CA -1.037 44.014 45.100 -0.083 0.000 0.899 55 G HN 1.036 nan 8.290 nan 0.000 0.619 56 E N 1.455 121.844 120.200 0.316 0.000 2.152 56 E HA 0.447 4.797 4.350 -0.000 0.000 0.285 56 E C -1.967 174.699 176.600 0.110 0.000 1.043 56 E CA -1.773 54.780 56.400 0.255 0.000 0.839 56 E CB 1.248 31.070 29.700 0.202 0.000 1.069 56 E HN 0.261 nan 8.360 nan 0.000 0.399 57 P HA 0.032 nan 4.420 nan 0.000 0.279 57 P C -0.617 176.702 177.300 0.032 0.000 1.252 57 P CA -0.500 62.623 63.100 0.039 0.000 0.811 57 P CB 1.232 32.946 31.700 0.023 0.000 1.035 58 S N 0.287 116.004 115.700 0.029 0.000 2.592 58 S HA 0.044 4.514 4.470 -0.000 0.000 0.271 58 S C 1.447 176.065 174.600 0.029 0.000 1.326 58 S CA -0.169 58.050 58.200 0.031 0.000 1.024 58 S CB 0.895 64.113 63.200 0.030 0.000 0.921 58 S HN 0.490 nan 8.310 nan 0.000 0.527 59 Q N 1.291 121.116 119.800 0.042 0.000 2.077 59 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 59 Q C 1.767 177.790 176.000 0.037 0.000 0.989 59 Q CA 2.553 58.388 55.803 0.052 0.000 0.853 59 Q CB -0.523 28.269 28.738 0.089 0.000 0.907 59 Q HN 0.906 nan 8.270 nan 0.000 0.418 60 E N -0.805 119.415 120.200 0.033 0.000 2.033 60 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 60 E C 2.070 178.679 176.600 0.016 0.000 1.011 60 E CA 1.845 58.259 56.400 0.024 0.000 0.815 60 E CB -0.290 29.423 29.700 0.021 0.000 0.755 60 E HN 0.462 nan 8.360 nan 0.000 0.451 61 T N 1.803 116.366 114.554 0.015 0.000 2.720 61 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 61 T C 1.865 176.566 174.700 0.003 0.000 1.037 61 T CA 0.912 63.017 62.100 0.009 0.000 1.144 61 T CB -0.274 68.601 68.868 0.011 0.000 0.864 61 T HN 0.016 nan 8.240 nan 0.000 0.444 62 L N 1.315 122.539 121.223 0.003 0.000 2.131 62 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 62 L C 2.235 179.098 176.870 -0.012 0.000 1.092 62 L CA 1.698 56.533 54.840 -0.009 0.000 0.759 62 L CB -0.587 41.464 42.059 -0.013 0.000 0.903 62 L HN 0.273 nan 8.230 nan 0.000 0.435 63 E N -1.422 118.778 120.200 -0.001 0.000 2.072 63 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 63 E C 1.923 178.519 176.600 -0.006 0.000 0.982 63 E CA 1.614 58.014 56.400 -0.001 0.000 0.803 63 E CB -0.172 29.535 29.700 0.012 0.000 0.755 63 E HN 0.518 nan 8.360 nan 0.000 0.453 64 T N 0.969 115.520 114.554 -0.004 0.000 2.684 64 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 64 T C 2.125 176.815 174.700 -0.017 0.000 1.036 64 T CA 1.229 63.324 62.100 -0.008 0.000 1.148 64 T CB -0.330 68.534 68.868 -0.006 0.000 0.863 64 T HN -0.029 nan 8.240 nan 0.000 0.436 65 V N 1.400 121.303 119.914 -0.018 0.000 2.295 65 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 65 V C 2.531 178.600 176.094 -0.040 0.000 1.049 65 V CA 1.466 63.751 62.300 -0.025 0.000 1.024 65 V CB -0.688 31.122 31.823 -0.022 0.000 0.648 65 V HN 0.420 nan 8.190 nan 0.000 0.447 66 L N -0.189 121.009 121.223 -0.043 0.000 2.046 66 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 66 L C 2.748 179.578 176.870 -0.067 0.000 1.077 66 L CA 1.601 56.404 54.840 -0.060 0.000 0.747 66 L CB -0.803 41.224 42.059 -0.052 0.000 0.896 66 L HN 0.378 nan 8.230 nan 0.000 0.432 67 A N -0.857 121.937 122.820 -0.044 0.000 1.865 67 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 67 A C 2.436 179.989 177.584 -0.051 0.000 1.191 67 A CA 2.693 54.707 52.037 -0.039 0.000 0.623 67 A CB -1.018 17.972 19.000 -0.017 0.000 0.826 67 A HN 0.395 nan 8.150 nan 0.000 0.444 68 T N -2.101 112.426 114.554 -0.045 0.000 2.851 68 T HA -0.040 4.310 4.350 -0.000 0.000 0.262 68 T C 1.892 176.560 174.700 -0.055 0.000 1.043 68 T CA 1.276 63.350 62.100 -0.044 0.000 1.140 68 T CB -0.138 68.709 68.868 -0.034 0.000 0.872 68 T HN 0.359 nan 8.240 nan 0.000 0.446 69 R N 0.598 121.061 120.500 -0.062 0.000 2.335 69 R HA 0.484 4.824 4.340 -0.000 0.000 0.210 69 R C 0.879 177.114 176.300 -0.108 0.000 0.892 69 R CA 0.118 56.175 56.100 -0.072 0.000 1.048 69 R CB -0.453 29.814 30.300 -0.055 0.000 1.067 69 R HN 0.392 nan 8.270 nan 0.000 0.524 70 A N 1.838 124.582 122.820 -0.126 0.000 2.462 70 A HA 0.229 4.549 4.320 -0.000 0.000 0.243 70 A C -0.155 177.291 177.584 -0.231 0.000 1.076 70 A CA 0.226 52.162 52.037 -0.168 0.000 0.773 70 A CB 0.393 19.289 19.000 -0.174 0.000 1.010 70 A HN 0.159 nan 8.150 nan 0.000 0.493 71 E N 1.761 121.818 120.200 -0.239 0.000 2.392 71 E HA 0.458 4.808 4.350 -0.000 0.000 0.269 71 E C -2.660 173.754 176.600 -0.309 0.000 0.924 71 E CA -1.932 54.307 56.400 -0.268 0.000 0.784 71 E CB 1.824 31.425 29.700 -0.164 0.000 1.292 71 E HN 0.434 nan 8.360 nan 0.000 0.447 72 P HA 0.022 nan 4.420 nan 0.000 0.277 72 P C 0.379 177.644 177.300 -0.058 0.000 1.276 72 P CA -0.454 62.537 63.100 -0.182 0.000 0.788 72 P CB 0.547 32.236 31.700 -0.019 0.000 1.114 73 L N -0.638 120.598 121.223 0.022 0.000 2.291 73 L HA 0.021 4.361 4.340 -0.000 0.000 0.214 73 L C 0.323 177.198 176.870 0.008 0.000 1.120 73 L CA 1.805 56.655 54.840 0.017 0.000 0.799 73 L CB -0.794 41.289 42.059 0.040 0.000 0.925 73 L HN 0.362 nan 8.230 nan 0.000 0.446 74 E N -1.783 118.426 120.200 0.015 0.000 2.311 74 E HA 0.534 4.884 4.350 -0.000 0.000 0.281 74 E C -0.370 176.240 176.600 0.017 0.000 0.905 74 E CA -0.064 56.344 56.400 0.013 0.000 0.778 74 E CB 1.544 31.256 29.700 0.020 0.000 1.240 74 E HN 0.048 nan 8.360 nan 0.000 0.410 75 G N 2.318 111.121 108.800 0.006 0.000 2.541 75 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 75 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 75 G C -0.573 174.319 174.900 -0.013 0.000 1.286 75 G CA -0.398 44.709 45.100 0.010 0.000 0.894 75 G HN 0.591 nan 8.290 nan 0.000 0.575 76 D N 0.441 120.838 120.400 -0.006 0.000 2.360 76 D HA 0.464 5.104 4.640 -0.000 0.000 0.210 76 D C 1.636 177.913 176.300 -0.040 0.000 1.047 76 D CA 0.679 54.665 54.000 -0.024 0.000 0.854 76 D CB 0.367 41.163 40.800 -0.006 0.000 0.936 76 D HN 1.090 nan 8.370 nan 0.000 0.514 77 A N 1.290 124.104 122.820 -0.011 0.000 2.608 77 A HA -0.068 4.252 4.320 -0.000 0.000 0.246 77 A C -0.117 177.378 177.584 -0.149 0.000 0.998 77 A CA 0.279 52.319 52.037 0.005 0.000 0.796 77 A CB -0.071 19.028 19.000 0.165 0.000 0.895 77 A HN 0.030 nan 8.150 nan 0.000 0.508 78 D N 1.244 121.598 120.400 -0.076 0.000 2.425 78 D HA 0.341 4.981 4.640 -0.000 0.000 0.247 78 D C -0.072 176.084 176.300 -0.240 0.000 1.147 78 D CA 0.262 54.191 54.000 -0.119 0.000 0.879 78 D CB 0.919 41.708 40.800 -0.019 0.000 1.179 78 D HN 0.203 nan 8.370 nan 0.000 0.456 79 V N 3.948 123.668 119.914 -0.324 0.000 2.284 79 V HA 0.197 4.317 4.120 -0.000 0.000 0.260 79 V C -0.159 175.894 176.094 -0.067 0.000 1.084 79 V CA -0.473 61.600 62.300 -0.378 0.000 0.894 79 V CB 0.052 31.569 31.823 -0.509 0.000 1.119 79 V HN 0.528 nan 8.190 nan 0.000 0.484 80 D N 1.489 121.946 120.400 0.096 0.000 2.525 80 D HA 0.321 4.960 4.640 -0.000 0.000 0.249 80 D C 0.715 177.125 176.300 0.183 0.000 1.072 80 D CA -0.858 53.210 54.000 0.114 0.000 1.067 80 D CB 0.812 41.673 40.800 0.102 0.000 1.282 80 D HN 0.092 nan 8.370 nan 0.000 0.587 81 D N -0.242 120.237 120.400 0.131 0.000 2.116 81 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 81 D C 1.432 177.822 176.300 0.150 0.000 0.998 81 D CA 1.366 55.445 54.000 0.131 0.000 0.836 81 D CB 0.044 40.897 40.800 0.088 0.000 0.951 81 D HN 0.704 nan 8.370 nan 0.000 0.449 82 E N -0.337 119.946 120.200 0.139 0.000 2.085 82 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 82 E C 2.097 178.783 176.600 0.144 0.000 0.994 82 E CA 0.916 57.382 56.400 0.110 0.000 0.801 82 E CB -0.171 29.584 29.700 0.093 0.000 0.743 82 E HN 0.364 nan 8.360 nan 0.000 0.453 83 W N 0.564 121.907 121.300 0.073 0.000 2.354 83 W HA -0.231 4.429 4.660 -0.000 0.000 0.315 83 W C 2.117 178.737 176.519 0.167 0.000 1.206 83 W CA 1.771 59.204 57.345 0.147 0.000 1.290 83 W CB -0.374 29.168 29.460 0.137 0.000 1.152 83 W HN -0.090 nan 8.180 nan 0.000 0.489 84 V N 1.434 121.704 119.914 0.594 0.000 2.282 84 V HA -0.379 3.741 4.120 -0.000 0.000 0.249 84 V C 2.433 178.658 176.094 0.218 0.000 1.057 84 V CA 2.324 64.907 62.300 0.473 0.000 1.032 84 V CB -1.976 30.045 31.823 0.330 0.000 0.645 84 V HN 0.383 nan 8.190 nan 0.000 0.447 85 A N -0.324 122.571 122.820 0.125 0.000 1.902 85 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 85 A C 2.172 179.704 177.584 -0.086 0.000 1.181 85 A CA 2.010 54.068 52.037 0.033 0.000 0.623 85 A CB -0.499 18.515 19.000 0.023 0.000 0.818 85 A HN 0.645 nan 8.150 nan 0.000 0.443 86 E N -1.617 118.451 120.200 -0.220 0.000 2.285 86 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 86 E C 1.381 177.587 176.600 -0.657 0.000 0.997 86 E CA 0.898 57.027 56.400 -0.452 0.000 0.845 86 E CB -0.032 29.311 29.700 -0.596 0.000 0.782 86 E HN 0.752 nan 8.360 nan 0.000 0.491 87 H N -1.174 117.675 119.070 -0.368 0.000 3.017 87 H HA 0.205 4.761 4.556 -0.000 0.000 0.255 87 H C 0.629 175.877 175.328 -0.132 0.000 0.990 87 H CA 0.464 56.281 56.048 -0.386 0.000 1.205 87 H CB 0.849 30.069 29.762 -0.903 0.000 1.460 87 H HN -0.022 nan 8.280 nan 0.000 0.478 88 T N 0.922 115.535 114.554 0.098 0.000 2.910 88 T HA 0.120 4.470 4.350 -0.000 0.000 0.279 88 T C 0.638 175.408 174.700 0.118 0.000 0.989 88 T CA -0.597 61.631 62.100 0.213 0.000 0.968 88 T CB 1.290 70.395 68.868 0.395 0.000 1.135 88 T HN 0.048 nan 8.240 nan 0.000 0.562 89 D N -0.128 120.327 120.400 0.092 0.000 2.325 89 D HA 0.171 4.811 4.640 -0.000 0.000 0.225 89 D C -0.407 175.513 176.300 -0.633 0.000 1.096 89 D CA 0.447 54.283 54.000 -0.274 0.000 0.844 89 D CB -0.025 40.541 40.800 -0.390 0.000 0.925 89 D HN 0.396 nan 8.370 nan 0.000 0.513 90 Y N -0.070 120.263 120.300 0.056 0.000 2.675 90 Y HA 0.270 4.820 4.550 -0.000 0.000 0.328 90 Y C 1.322 177.249 175.900 0.046 0.000 1.092 90 Y CA -1.118 57.018 58.100 0.060 0.000 1.190 90 Y CB 0.999 39.510 38.460 0.084 0.000 1.350 90 Y HN -0.333 nan 8.280 nan 0.000 0.525 91 D N -0.555 119.956 120.400 0.184 0.000 2.324 91 D HA 0.044 4.684 4.640 -0.000 0.000 0.212 91 D C -0.287 176.086 176.300 0.123 0.000 0.984 91 D CA 1.015 55.080 54.000 0.107 0.000 0.885 91 D CB 0.319 41.160 40.800 0.068 0.000 0.996 91 D HN 0.662 nan 8.370 nan 0.000 0.505 92 D N -1.104 119.390 120.400 0.158 0.000 2.759 92 D HA 0.131 4.770 4.640 -0.000 0.000 0.321 92 D C 1.071 177.448 176.300 0.128 0.000 1.267 92 D CA -0.688 53.390 54.000 0.130 0.000 0.933 92 D CB 0.640 41.494 40.800 0.089 0.000 1.431 92 D HN -0.188 nan 8.370 nan 0.000 0.504 93 I N 0.227 120.853 120.570 0.094 0.000 2.163 93 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 93 I C 2.203 178.343 176.117 0.038 0.000 1.085 93 I CA 1.495 62.830 61.300 0.058 0.000 1.347 93 I CB -0.334 37.691 38.000 0.041 0.000 1.044 93 I HN 0.308 nan 8.210 nan 0.000 0.408 94 S N 0.772 116.505 115.700 0.055 0.000 2.374 94 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 94 S C 2.095 176.751 174.600 0.094 0.000 1.037 94 S CA 1.468 59.706 58.200 0.064 0.000 1.024 94 S CB -0.822 62.411 63.200 0.056 0.000 0.861 94 S HN 0.677 nan 8.310 nan 0.000 0.456 95 G N 1.618 110.489 108.800 0.118 0.000 2.421 95 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 95 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 95 G C 1.386 176.274 174.900 -0.019 0.000 1.171 95 G CA 0.998 46.224 45.100 0.211 0.000 0.775 95 G HN 0.414 nan 8.290 nan 0.000 0.543 96 L N 1.469 122.532 121.223 -0.266 0.000 1.994 96 L HA 0.103 4.443 4.340 -0.000 0.000 0.208 96 L C 3.144 179.816 176.870 -0.330 0.000 1.071 96 L CA 2.354 56.806 54.840 -0.646 0.000 0.745 96 L CB -0.889 40.984 42.059 -0.310 0.000 0.892 96 L HN 0.251 nan 8.230 nan 0.000 0.431 97 A N -1.031 121.713 122.820 -0.127 0.000 1.948 97 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 97 A C 2.295 179.860 177.584 -0.033 0.000 1.177 97 A CA 2.158 54.158 52.037 -0.062 0.000 0.636 97 A CB -1.275 17.723 19.000 -0.004 0.000 0.815 97 A HN 0.589 nan 8.150 nan 0.000 0.449 98 F N 0.797 120.696 119.950 -0.085 0.000 2.146 98 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 98 F C 2.504 178.279 175.800 -0.042 0.000 1.096 98 F CA 1.064 59.041 58.000 -0.038 0.000 1.275 98 F CB -0.509 38.495 39.000 0.007 0.000 1.008 98 F HN 0.245 nan 8.300 nan 0.000 0.480 99 A N 0.744 123.477 122.820 -0.146 0.000 1.902 99 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 99 A C 2.320 179.771 177.584 -0.222 0.000 1.181 99 A CA 1.809 53.747 52.037 -0.166 0.000 0.623 99 A CB -1.188 17.760 19.000 -0.087 0.000 0.818 99 A HN 0.492 nan 8.150 nan 0.000 0.443 100 L N -0.845 120.249 121.223 -0.215 0.000 1.994 100 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 100 L C 2.637 179.394 176.870 -0.188 0.000 1.071 100 L CA 1.306 56.045 54.840 -0.169 0.000 0.745 100 L CB -0.625 41.349 42.059 -0.142 0.000 0.892 100 L HN 0.369 nan 8.230 nan 0.000 0.431 101 L N -0.282 120.806 121.223 -0.225 0.000 2.046 101 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 101 L C 2.620 179.319 176.870 -0.286 0.000 1.077 101 L CA 1.633 56.337 54.840 -0.227 0.000 0.747 101 L CB -0.444 41.492 42.059 -0.205 0.000 0.896 101 L HN 0.383 nan 8.230 nan 0.000 0.432 102 S N -1.324 114.109 115.700 -0.445 0.000 2.607 102 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 102 S C 0.509 174.980 174.600 -0.214 0.000 0.969 102 S CA -0.094 57.869 58.200 -0.396 0.000 0.927 102 S CB -0.308 62.502 63.200 -0.650 0.000 0.772 102 S HN 0.466 nan 8.310 nan 0.000 0.533 103 E N 0.033 120.124 120.200 -0.181 0.000 2.252 103 E HA -0.222 4.128 4.350 -0.000 0.000 0.218 103 E C 0.298 176.862 176.600 -0.059 0.000 1.253 103 E CA 0.610 56.945 56.400 -0.108 0.000 0.705 103 E CB -1.224 28.421 29.700 -0.092 0.000 1.172 103 E HN 0.544 nan 8.360 nan 0.000 0.369 104 E N -0.420 119.752 120.200 -0.046 0.000 2.389 104 E HA 0.132 4.482 4.350 -0.000 0.000 0.199 104 E C 0.408 177.039 176.600 0.051 0.000 0.978 104 E CA 1.042 57.452 56.400 0.017 0.000 0.912 104 E CB 0.923 30.656 29.700 0.055 0.000 0.907 104 E HN 0.230 nan 8.360 nan 0.000 0.494 105 T N -1.715 112.861 114.554 0.037 0.000 2.731 105 T HA 0.538 4.888 4.350 -0.000 0.000 0.300 105 T C -1.176 173.533 174.700 0.016 0.000 1.283 105 T CA -0.173 61.963 62.100 0.059 0.000 1.005 105 T CB 1.035 69.986 68.868 0.138 0.000 1.420 105 T HN 0.099 nan 8.240 nan 0.000 0.503 106 T N -0.141 114.432 114.554 0.030 0.000 2.907 106 T HA 0.576 4.926 4.350 -0.000 0.000 0.290 106 T C 1.353 176.063 174.700 0.017 0.000 1.066 106 T CA -0.883 61.222 62.100 0.008 0.000 1.012 106 T CB 0.909 69.789 68.868 0.021 0.000 1.184 106 T HN 0.424 nan 8.240 nan 0.000 0.522 107 L N -0.045 121.178 121.223 -0.000 0.000 2.131 107 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 107 L C 3.157 180.049 176.870 0.037 0.000 1.092 107 L CA 1.141 55.985 54.840 0.007 0.000 0.759 107 L CB -0.405 41.642 42.059 -0.021 0.000 0.903 107 L HN 0.664 nan 8.230 nan 0.000 0.435 108 R N -0.119 120.404 120.500 0.038 0.000 2.062 108 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 108 R C 2.114 178.455 176.300 0.069 0.000 1.128 108 R CA 1.123 57.253 56.100 0.050 0.000 0.960 108 R CB -0.249 30.078 30.300 0.044 0.000 0.855 108 R HN 0.362 nan 8.270 nan 0.000 0.432 109 E N 0.387 120.628 120.200 0.069 0.000 2.233 109 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 109 E C 1.092 177.757 176.600 0.109 0.000 1.004 109 E CA 0.993 57.441 56.400 0.081 0.000 0.819 109 E CB 0.160 29.909 29.700 0.082 0.000 0.738 109 E HN 0.270 nan 8.360 nan 0.000 0.478 110 Q N -0.993 118.885 119.800 0.130 0.000 2.188 110 Q HA 0.149 4.489 4.340 -0.000 0.000 0.212 110 Q C 0.778 176.910 176.000 0.219 0.000 0.846 110 Q CA 0.481 56.395 55.803 0.185 0.000 0.989 110 Q CB 1.219 30.090 28.738 0.221 0.000 1.114 110 Q HN 0.345 nan 8.270 nan 0.000 0.488 111 G N 1.089 109.988 108.800 0.164 0.000 2.160 111 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 111 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 111 G C -0.112 174.908 174.900 0.201 0.000 1.008 111 G CA 0.193 45.399 45.100 0.176 0.000 0.724 111 G HN 0.306 nan 8.290 nan 0.000 0.514 112 L N 0.245 121.540 121.223 0.121 0.000 2.330 112 L HA 0.690 5.030 4.340 -0.000 0.000 0.271 112 L C 1.079 177.944 176.870 -0.009 0.000 1.013 112 L CA -0.794 54.054 54.840 0.014 0.000 0.816 112 L CB 1.906 43.948 42.059 -0.027 0.000 1.287 112 L HN 0.195 nan 8.230 nan 0.000 0.435 113 S N 1.504 117.175 115.700 -0.049 0.000 2.562 113 S HA 0.175 4.645 4.470 -0.000 0.000 0.281 113 S C -1.766 172.813 174.600 -0.035 0.000 1.333 113 S CA -0.911 57.267 58.200 -0.037 0.000 1.052 113 S CB 0.762 63.927 63.200 -0.059 0.000 0.884 113 S HN 0.394 nan 8.310 nan 0.000 0.506 114 P HA 0.136 nan 4.420 nan 0.000 0.242 114 P C -0.414 176.873 177.300 -0.022 0.000 1.197 114 P CA 0.490 63.585 63.100 -0.010 0.000 0.765 114 P CB 0.044 31.754 31.700 0.017 0.000 0.936 115 T N 0.598 115.128 114.554 -0.040 0.000 2.824 115 T HA 0.453 4.803 4.350 -0.000 0.000 0.282 115 T C -0.325 174.296 174.700 -0.131 0.000 0.993 115 T CA -0.503 61.555 62.100 -0.070 0.000 0.967 115 T CB 1.176 70.012 68.868 -0.053 0.000 0.960 115 T HN -0.162 nan 8.240 nan 0.000 0.441 116 L N 3.820 124.966 121.223 -0.128 0.000 2.264 116 L HA 0.449 4.788 4.340 -0.000 0.000 0.287 116 L C 0.665 177.417 176.870 -0.196 0.000 1.039 116 L CA -0.655 54.105 54.840 -0.133 0.000 0.829 116 L CB 0.537 42.548 42.059 -0.081 0.000 1.211 116 L HN 0.404 nan 8.230 nan 0.000 0.427 117 R N 4.925 125.264 120.500 -0.268 0.000 2.325 117 R HA 0.365 4.705 4.340 -0.000 0.000 0.323 117 R C -0.528 175.721 176.300 -0.085 0.000 1.177 117 R CA -0.292 55.600 56.100 -0.347 0.000 1.018 117 R CB 0.126 30.215 30.300 -0.352 0.000 1.070 117 R HN 0.536 nan 8.270 nan 0.000 0.495 118 L N 1.394 122.615 121.223 -0.002 0.000 2.456 118 L HA 0.301 4.641 4.340 -0.000 0.000 0.257 118 L C 0.693 177.633 176.870 0.117 0.000 1.162 118 L CA -0.763 54.115 54.840 0.063 0.000 0.808 118 L CB 0.311 42.410 42.059 0.065 0.000 1.136 118 L HN 0.492 nan 8.230 nan 0.000 0.466 119 H N 0.859 119.945 119.070 0.026 0.000 2.505 119 H HA 0.284 4.840 4.556 -0.000 0.000 0.351 119 H C -2.358 172.991 175.328 0.035 0.000 1.151 119 H CA -1.410 54.654 56.048 0.028 0.000 1.339 119 H CB 1.478 31.247 29.762 0.012 0.000 1.483 119 H HN 0.290 nan 8.280 nan 0.000 0.558 120 P HA 0.002 nan 4.420 nan 0.000 0.267 120 P C -2.578 174.818 177.300 0.160 0.000 1.200 120 P CA -0.829 62.279 63.100 0.014 0.000 0.772 120 P CB 0.115 31.751 31.700 -0.107 0.000 0.855 121 P HA 0.022 nan 4.420 nan 0.000 0.265 121 P C -0.473 176.868 177.300 0.069 0.000 1.222 121 P CA 0.380 63.536 63.100 0.094 0.000 0.767 121 P CB 0.428 32.186 31.700 0.097 0.000 0.801 122 R N 2.755 123.301 120.500 0.076 0.000 2.421 122 R HA 0.317 4.657 4.340 -0.000 0.000 0.305 122 R C 1.517 177.832 176.300 0.025 0.000 1.039 122 R CA 0.708 56.837 56.100 0.048 0.000 1.003 122 R CB -0.415 29.896 30.300 0.020 0.000 0.959 122 R HN 0.812 nan 8.270 nan 0.000 0.427 123 G N 1.587 110.395 108.800 0.013 0.000 2.159 123 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.256 123 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.256 123 G C 0.552 175.447 174.900 -0.008 0.000 0.977 123 G CA -0.046 45.056 45.100 0.004 0.000 0.652 123 G HN 1.221 nan 8.290 nan 0.000 0.531 124 G N -0.536 108.246 108.800 -0.030 0.000 2.846 124 G HA2 0.212 4.172 3.960 -0.000 0.000 0.660 124 G HA3 0.212 4.172 3.960 -0.000 0.000 0.660 124 G C -0.027 174.858 174.900 -0.025 0.000 1.464 124 G CA 0.473 45.514 45.100 -0.099 0.000 0.891 124 G HN 2.119 nan 8.290 nan 0.000 0.552 125 H N -0.979 118.114 119.070 0.037 0.000 2.580 125 H HA 0.617 5.173 4.556 -0.000 0.000 0.324 125 H C 0.017 175.367 175.328 0.037 0.000 1.436 125 H CA -0.184 55.889 56.048 0.042 0.000 1.464 125 H CB 1.296 31.088 29.762 0.050 0.000 1.752 125 H HN 0.322 nan 8.280 nan 0.000 0.726 126 D N -0.257 120.300 120.400 0.261 0.000 2.352 126 D HA 0.187 4.827 4.640 -0.000 0.000 0.232 126 D C 0.774 177.167 176.300 0.155 0.000 1.055 126 D CA 1.173 55.262 54.000 0.147 0.000 0.891 126 D CB -0.196 40.640 40.800 0.061 0.000 0.897 126 D HN 0.837 nan 8.370 nan 0.000 0.529 127 G N -0.008 108.961 108.800 0.281 0.000 2.784 127 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 127 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 127 G C 0.139 175.011 174.900 -0.045 0.000 1.156 127 G CA -0.398 44.805 45.100 0.173 0.000 0.757 127 G HN 0.343 nan 8.290 nan 0.000 0.642 128 V N -1.971 117.920 119.914 -0.039 0.000 3.039 128 V HA 0.579 4.699 4.120 -0.000 0.000 0.369 128 V C 1.003 177.023 176.094 -0.123 0.000 1.344 128 V CA 0.563 62.796 62.300 -0.112 0.000 1.270 128 V CB -0.017 31.759 31.823 -0.078 0.000 1.284 128 V HN 0.684 nan 8.190 nan 0.000 0.518 129 K N -0.367 119.926 120.400 -0.177 0.000 2.477 129 K HA 0.386 4.706 4.320 -0.000 0.000 0.208 129 K C -0.339 175.859 176.600 -0.670 0.000 1.117 129 K CA -0.228 55.833 56.287 -0.376 0.000 1.039 129 K CB 0.634 32.897 32.500 -0.395 0.000 0.937 129 K HN 0.577 nan 8.250 nan 0.000 0.570 130 H N -0.025 119.004 119.070 -0.067 0.000 2.961 130 H HA 0.281 4.837 4.556 -0.000 0.000 0.371 130 H C -2.743 172.531 175.328 -0.090 0.000 1.190 130 H CA -1.927 54.077 56.048 -0.072 0.000 1.138 130 H CB 2.091 31.819 29.762 -0.056 0.000 1.816 130 H HN -0.134 nan 8.280 nan 0.000 0.551 131 P HA 0.073 nan 4.420 nan 0.000 0.282 131 P C 0.879 178.130 177.300 -0.080 0.000 1.287 131 P CA -0.424 62.649 63.100 -0.045 0.000 0.792 131 P CB 1.544 33.213 31.700 -0.051 0.000 1.163 132 V N 0.439 120.253 119.914 -0.167 0.000 2.427 132 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 132 V C 2.447 178.444 176.094 -0.163 0.000 1.051 132 V CA 1.924 64.079 62.300 -0.242 0.000 1.048 132 V CB -1.316 30.249 31.823 -0.429 0.000 0.666 132 V HN 0.565 nan 8.190 nan 0.000 0.456 133 K N 0.037 120.360 120.400 -0.129 0.000 2.280 133 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 133 K C 1.473 178.022 176.600 -0.086 0.000 1.047 133 K CA 1.158 57.386 56.287 -0.097 0.000 0.942 133 K CB -0.082 32.372 32.500 -0.077 0.000 0.739 133 K HN 0.565 nan 8.250 nan 0.000 0.457 134 E N -0.422 119.729 120.200 -0.082 0.000 2.451 134 E HA 0.077 4.427 4.350 -0.000 0.000 0.194 134 E C 0.314 176.838 176.600 -0.126 0.000 1.027 134 E CA -0.017 56.319 56.400 -0.106 0.000 0.914 134 E CB 0.831 30.470 29.700 -0.102 0.000 1.054 134 E HN 0.421 nan 8.360 nan 0.000 0.461 135 G N 1.108 109.851 108.800 -0.095 0.000 2.136 135 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 135 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 135 G C 0.526 175.404 174.900 -0.036 0.000 0.989 135 G CA -0.057 44.997 45.100 -0.077 0.000 0.682 135 G HN 0.483 nan 8.290 nan 0.000 0.522 136 G N -1.469 107.322 108.800 -0.016 0.000 2.574 136 G HA2 0.532 4.492 3.960 -0.000 0.000 0.248 136 G HA3 0.532 4.492 3.960 -0.000 0.000 0.248 136 G C 0.488 175.367 174.900 -0.035 0.000 1.422 136 G CA 0.746 45.864 45.100 0.030 0.000 1.051 136 G HN 0.580 nan 8.290 nan 0.000 0.560 137 Q N -1.722 118.053 119.800 -0.042 0.000 2.113 137 Q HA 0.328 4.668 4.340 -0.000 0.000 0.225 137 Q C 0.072 176.115 176.000 0.072 0.000 0.786 137 Q CA -0.075 55.723 55.803 -0.008 0.000 0.989 137 Q CB 0.138 28.822 28.738 -0.091 0.000 1.174 137 Q HN 0.414 nan 8.270 nan 0.000 0.470 138 L N -0.130 121.088 121.223 -0.008 0.000 2.379 138 L HA 0.794 5.133 4.340 -0.000 0.000 0.269 138 L C 0.916 177.787 176.870 0.001 0.000 1.084 138 L CA -0.139 54.697 54.840 -0.007 0.000 0.802 138 L CB 1.044 43.052 42.059 -0.085 0.000 1.175 138 L HN 0.281 nan 8.230 nan 0.000 0.448 139 G N 1.285 110.088 108.800 0.005 0.000 2.681 139 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 139 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 139 G C -0.513 174.077 174.900 -0.516 0.000 1.353 139 G CA -0.426 44.614 45.100 -0.100 0.000 0.872 139 G HN 0.752 nan 8.290 nan 0.000 0.557 140 K N 0.473 120.314 120.400 -0.931 0.000 2.436 140 K HA 0.322 4.642 4.320 -0.000 0.000 0.275 140 K C 0.319 176.674 176.600 -0.408 0.000 0.999 140 K CA 0.230 55.787 56.287 -1.217 0.000 0.980 140 K CB -0.011 32.083 32.500 -0.678 0.000 0.919 140 K HN 0.605 nan 8.250 nan 0.000 0.484 141 H N 1.224 119.966 119.070 -0.547 0.000 2.797 141 H HA 0.121 4.677 4.556 -0.000 0.000 0.362 141 H C -0.830 174.393 175.328 -0.175 0.000 1.183 141 H CA -1.115 54.765 56.048 -0.280 0.000 1.197 141 H CB 1.772 31.405 29.762 -0.214 0.000 1.835 141 H HN 0.646 nan 8.280 nan 0.000 0.567 142 D N -0.115 120.285 120.400 0.000 0.000 2.344 142 D HA 0.029 4.669 4.640 -0.000 0.000 0.244 142 D C 0.815 177.136 176.300 0.035 0.000 1.134 142 D CA 0.088 54.087 54.000 -0.001 0.000 0.930 142 D CB 1.432 42.220 40.800 -0.021 0.000 1.175 142 D HN 0.434 nan 8.370 nan 0.000 0.437 143 T N 0.923 115.498 114.554 0.035 0.000 2.833 143 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 143 T C 1.541 176.263 174.700 0.037 0.000 1.054 143 T CA 1.081 63.207 62.100 0.044 0.000 1.135 143 T CB 0.009 68.903 68.868 0.044 0.000 0.869 143 T HN 0.499 nan 8.240 nan 0.000 0.466 144 E N 0.524 120.741 120.200 0.028 0.000 2.076 144 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 144 E C 2.506 179.126 176.600 0.033 0.000 0.979 144 E CA 0.907 57.321 56.400 0.024 0.000 0.807 144 E CB -0.350 29.358 29.700 0.014 0.000 0.761 144 E HN 0.503 nan 8.360 nan 0.000 0.454 145 G N 1.756 110.579 108.800 0.039 0.000 2.422 145 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 145 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 145 G C 1.583 176.575 174.900 0.152 0.000 1.146 145 G CA 0.290 45.434 45.100 0.072 0.000 0.769 145 G HN 0.248 nan 8.290 nan 0.000 0.547 146 I N 1.274 121.914 120.570 0.117 0.000 2.353 146 I HA -0.049 4.121 4.170 -0.000 0.000 0.248 146 I C 1.911 178.041 176.117 0.021 0.000 1.119 146 I CA 1.121 62.442 61.300 0.034 0.000 1.417 146 I CB -0.440 37.552 38.000 -0.013 0.000 1.078 146 I HN 0.073 nan 8.210 nan 0.000 0.421 147 D N 0.896 121.315 120.400 0.032 0.000 2.144 147 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 147 D C 1.710 178.026 176.300 0.028 0.000 0.984 147 D CA 1.119 55.134 54.000 0.025 0.000 0.834 147 D CB -0.204 40.611 40.800 0.024 0.000 0.955 147 D HN 0.355 nan 8.370 nan 0.000 0.465 148 D N 0.169 120.592 120.400 0.039 0.000 2.144 148 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 148 D C 2.163 178.491 176.300 0.047 0.000 0.984 148 D CA 0.360 54.384 54.000 0.040 0.000 0.834 148 D CB -0.096 40.732 40.800 0.046 0.000 0.955 148 D HN 0.172 nan 8.370 nan 0.000 0.465 149 L N 0.676 121.931 121.223 0.053 0.000 2.049 149 L HA -0.029 4.311 4.340 -0.000 0.000 0.203 149 L C 2.313 179.203 176.870 0.034 0.000 1.074 149 L CA 1.214 56.084 54.840 0.050 0.000 0.749 149 L CB -0.663 41.410 42.059 0.023 0.000 0.907 149 L HN -0.054 nan 8.230 nan 0.000 0.439 150 L N -0.638 120.594 121.223 0.014 0.000 2.079 150 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 150 L C 2.467 179.347 176.870 0.016 0.000 1.081 150 L CA 1.536 56.383 54.840 0.012 0.000 0.752 150 L CB -0.551 41.509 42.059 0.002 0.000 0.896 150 L HN 0.374 nan 8.230 nan 0.000 0.433 151 E N -0.140 120.070 120.200 0.016 0.000 2.107 151 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 151 E C 2.279 178.886 176.600 0.012 0.000 0.982 151 E CA 0.987 57.393 56.400 0.011 0.000 0.809 151 E CB -0.108 29.598 29.700 0.010 0.000 0.756 151 E HN 0.473 nan 8.360 nan 0.000 0.459 152 A N 0.468 123.303 122.820 0.026 0.000 2.067 152 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 152 A C 1.819 179.432 177.584 0.047 0.000 1.158 152 A CA 0.994 53.051 52.037 0.033 0.000 0.661 152 A CB -0.147 18.882 19.000 0.048 0.000 0.801 152 A HN 0.161 nan 8.150 nan 0.000 0.452 153 M N 0.235 119.869 119.600 0.057 0.000 2.475 153 M HA 0.127 4.607 4.480 -0.000 0.000 0.283 153 M C 0.843 177.183 176.300 0.066 0.000 1.165 153 M CA -0.263 55.091 55.300 0.091 0.000 0.976 153 M CB -0.068 32.587 32.600 0.093 0.000 1.428 153 M HN 0.488 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.510 120.500 0.017 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 154 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535