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 3iht_1_B DATA FIRST_RESID 11 DATA SEQUENCE EQSRLDLFID RXVSQRACLE HAIAQTAGLS GPVYELGLGN GRTYHHLRQH DATA SEQUENCE VQGREIYVFE RAVASHPDST PPEAQLILGD IRETLPATLE RFGATASLVH DATA SEQUENCE ADLGXHNREK NDRFARLISP LIEPHLAQGG LXVSSDRXYF EGLEELPLPP DATA SEQUENCE GAVVGRCFIY RR 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.602 176.600 0.004 0.000 1.382 11 E CA 0.000 56.402 56.400 0.004 0.000 0.976 11 E CB 0.000 29.702 29.700 0.003 0.000 0.812 12 Q N 2.017 121.820 119.800 0.006 0.000 2.267 12 Q HA 0.307 4.642 4.340 -0.010 0.000 0.255 12 Q C 0.288 176.290 176.000 0.003 0.000 0.923 12 Q CA -0.269 55.539 55.803 0.007 0.000 0.925 12 Q CB 1.749 30.494 28.738 0.012 0.000 1.195 12 Q HN 0.625 nan 8.270 nan 0.000 0.417 13 S N 2.278 117.980 115.700 0.003 0.000 2.661 13 S HA 0.222 4.686 4.470 -0.010 0.000 0.265 13 S C 0.888 175.485 174.600 -0.004 0.000 1.225 13 S CA -0.523 57.675 58.200 -0.004 0.000 0.986 13 S CB 1.082 64.280 63.200 -0.002 0.000 1.008 13 S HN 0.672 nan 8.310 nan 0.000 0.565 14 R N -0.733 119.753 120.500 -0.023 0.000 2.115 14 R HA -0.012 4.323 4.340 -0.010 0.000 0.230 14 R C 2.030 178.337 176.300 0.012 0.000 1.111 14 R CA 0.954 57.033 56.100 -0.036 0.000 0.976 14 R CB -0.722 29.525 30.300 -0.087 0.000 0.870 14 R HN 0.582 nan 8.270 nan 0.000 0.445 15 L N 1.447 122.682 121.223 0.020 0.000 2.027 15 L HA -0.152 4.182 4.340 -0.010 0.000 0.206 15 L C 1.431 178.349 176.870 0.079 0.000 1.074 15 L CA 1.908 56.784 54.840 0.060 0.000 0.745 15 L CB -0.457 41.623 42.059 0.036 0.000 0.898 15 L HN 0.062 nan 8.230 nan 0.000 0.433 16 D N -0.410 120.018 120.400 0.047 0.000 2.104 16 D HA -0.231 4.404 4.640 -0.010 0.000 0.194 16 D C 2.324 178.657 176.300 0.055 0.000 0.994 16 D CA 1.772 55.796 54.000 0.039 0.000 0.830 16 D CB -0.229 40.584 40.800 0.022 0.000 0.959 16 D HN 0.365 nan 8.370 nan 0.000 0.452 17 L N -0.414 120.851 121.223 0.069 0.000 2.046 17 L HA -0.163 4.172 4.340 -0.010 0.000 0.208 17 L C 2.407 179.372 176.870 0.159 0.000 1.077 17 L CA 0.724 55.618 54.840 0.090 0.000 0.747 17 L CB -0.289 41.815 42.059 0.075 0.000 0.896 17 L HN -0.049 nan 8.230 nan 0.000 0.432 18 F N 0.198 120.143 119.950 -0.008 0.000 2.293 18 F HA -0.075 4.447 4.527 -0.009 0.000 0.297 18 F C 2.199 177.999 175.800 0.000 0.000 1.089 18 F CA 0.825 58.826 58.000 0.001 0.000 1.377 18 F CB -0.124 38.875 39.000 -0.002 0.000 1.051 18 F HN -0.101 nan 8.300 nan 0.000 0.511 19 I N -0.086 120.526 120.570 0.069 0.000 2.127 19 I HA -0.339 3.826 4.170 -0.010 0.000 0.241 19 I C 2.077 178.155 176.117 -0.064 0.000 1.075 19 I CA 1.676 62.962 61.300 -0.023 0.000 1.334 19 I CB -0.497 37.508 38.000 0.009 0.000 1.040 19 I HN -0.019 nan 8.210 nan 0.000 0.405 20 D N 0.431 120.814 120.400 -0.028 0.000 2.123 20 D HA -0.152 4.482 4.640 -0.010 0.000 0.196 20 D C 1.514 177.775 176.300 -0.066 0.000 0.992 20 D CA 0.727 54.703 54.000 -0.040 0.000 0.833 20 D CB -0.276 40.516 40.800 -0.014 0.000 0.954 20 D HN 0.211 nan 8.370 nan 0.000 0.455 24 S N 0.376 116.017 115.700 -0.098 0.000 2.368 24 S HA -0.279 4.185 4.470 -0.010 0.000 0.225 24 S C 1.695 176.249 174.600 -0.077 0.000 1.030 24 S CA 2.328 60.475 58.200 -0.089 0.000 0.999 24 S CB -0.225 62.923 63.200 -0.087 0.000 0.844 24 S HN 0.669 nan 8.310 nan 0.000 0.459 25 Q N 1.357 121.114 119.800 -0.071 0.000 2.061 25 Q HA -0.187 4.147 4.340 -0.010 0.000 0.204 25 Q C 2.387 178.321 176.000 -0.111 0.000 0.984 25 Q CA 1.408 57.184 55.803 -0.044 0.000 0.846 25 Q CB -0.139 28.586 28.738 -0.023 0.000 0.902 25 Q HN 0.457 nan 8.270 nan 0.000 0.421 26 R N -0.317 120.081 120.500 -0.169 0.000 2.073 26 R HA -0.166 4.168 4.340 -0.010 0.000 0.234 26 R C 2.187 178.408 176.300 -0.132 0.000 1.134 26 R CA 1.447 57.409 56.100 -0.231 0.000 0.952 26 R CB -0.411 29.718 30.300 -0.286 0.000 0.850 26 R HN 0.336 nan 8.270 nan 0.000 0.433 27 A N 0.380 123.141 122.820 -0.097 0.000 1.902 27 A HA -0.185 4.129 4.320 -0.010 0.000 0.217 27 A C 2.512 180.075 177.584 -0.034 0.000 1.181 27 A CA 1.630 53.629 52.037 -0.064 0.000 0.623 27 A CB -0.953 18.002 19.000 -0.076 0.000 0.818 27 A HN 0.610 nan 8.150 nan 0.000 0.443 28 C N -1.477 117.798 119.300 -0.041 0.000 2.446 28 C HA -0.035 4.419 4.460 -0.010 0.000 0.277 28 C C 2.513 177.526 174.990 0.038 0.000 1.275 28 C CA 1.064 60.082 59.018 0.001 0.000 1.727 28 C CB -1.322 26.420 27.740 0.004 0.000 2.010 28 C HN 0.616 nan 8.230 nan 0.000 0.486 29 L N 1.248 122.460 121.223 -0.019 0.000 2.027 29 L HA -0.097 4.237 4.340 -0.010 0.000 0.206 29 L C 2.437 179.296 176.870 -0.018 0.000 1.074 29 L CA 1.823 56.639 54.840 -0.041 0.000 0.745 29 L CB -1.022 40.956 42.059 -0.135 0.000 0.898 29 L HN 0.395 nan 8.230 nan 0.000 0.433 30 E N -1.720 118.460 120.200 -0.033 0.000 2.110 30 E HA -0.267 4.077 4.350 -0.010 0.000 0.193 30 E C 2.073 178.677 176.600 0.007 0.000 0.988 30 E CA 1.115 57.480 56.400 -0.059 0.000 0.804 30 E CB -0.290 29.346 29.700 -0.106 0.000 0.745 30 E HN 0.600 nan 8.360 nan 0.000 0.458 31 H N 0.467 119.509 119.070 -0.047 0.000 2.357 31 H HA -0.008 4.544 4.556 -0.007 0.000 0.301 31 H C 2.011 177.327 175.328 -0.020 0.000 1.082 31 H CA 1.455 57.484 56.048 -0.032 0.000 1.342 31 H CB 0.173 29.915 29.762 -0.034 0.000 1.389 31 H HN 0.156 nan 8.280 nan 0.000 0.511 32 A N 1.249 124.089 122.820 0.034 0.000 1.902 32 A HA -0.104 4.210 4.320 -0.010 0.000 0.217 32 A C 2.704 180.260 177.584 -0.046 0.000 1.181 32 A CA 1.331 53.365 52.037 -0.005 0.000 0.623 32 A CB -0.760 18.278 19.000 0.064 0.000 0.818 32 A HN 0.438 nan 8.150 nan 0.000 0.443 33 I N -0.292 120.260 120.570 -0.031 0.000 2.179 33 I HA -0.298 3.867 4.170 -0.010 0.000 0.242 33 I C 2.983 179.069 176.117 -0.052 0.000 1.088 33 I CA 1.128 62.413 61.300 -0.025 0.000 1.357 33 I CB -0.324 37.672 38.000 -0.006 0.000 1.051 33 I HN 0.367 nan 8.210 nan 0.000 0.409 34 A N -0.054 122.716 122.820 -0.082 0.000 1.877 34 A HA -0.289 4.025 4.320 -0.010 0.000 0.216 34 A C 2.290 179.796 177.584 -0.131 0.000 1.186 34 A CA 1.812 53.790 52.037 -0.099 0.000 0.620 34 A CB -0.748 18.186 19.000 -0.110 0.000 0.822 34 A HN 0.492 nan 8.150 nan 0.000 0.443 35 Q N -0.306 119.371 119.800 -0.205 0.000 2.291 35 Q HA -0.137 4.198 4.340 -0.010 0.000 0.206 35 Q C 1.478 177.420 176.000 -0.097 0.000 0.976 35 Q CA 1.828 57.521 55.803 -0.183 0.000 0.875 35 Q CB -0.168 28.421 28.738 -0.249 0.000 0.927 35 Q HN 0.749 nan 8.270 nan 0.000 0.450 36 T N -4.055 110.453 114.554 -0.076 0.000 3.134 36 T HA 0.439 4.783 4.350 -0.010 0.000 0.260 36 T C 1.314 175.989 174.700 -0.042 0.000 1.027 36 T CA 0.201 62.272 62.100 -0.050 0.000 0.913 36 T CB 0.647 69.492 68.868 -0.037 0.000 1.046 36 T HN 0.246 nan 8.240 nan 0.000 0.553 37 A N 1.415 124.208 122.820 -0.046 0.000 2.121 37 A HA 0.332 4.646 4.320 -0.010 0.000 0.218 37 A C 2.354 179.919 177.584 -0.032 0.000 1.154 37 A CA 1.071 53.086 52.037 -0.036 0.000 0.679 37 A CB -1.128 17.850 19.000 -0.037 0.000 0.795 37 A HN 0.605 nan 8.150 nan 0.000 0.458 38 G N -0.963 107.818 108.800 -0.033 0.000 2.813 38 G HA2 0.318 4.272 3.960 -0.010 0.000 0.209 38 G HA3 0.318 4.272 3.960 -0.010 0.000 0.209 38 G C 0.492 175.376 174.900 -0.026 0.000 1.150 38 G CA -0.101 44.983 45.100 -0.028 0.000 0.785 38 G HN 0.399 nan 8.290 nan 0.000 0.535 39 L N 0.792 121.997 121.223 -0.029 0.000 2.343 39 L HA 0.329 4.663 4.340 -0.010 0.000 0.275 39 L C 1.498 178.352 176.870 -0.028 0.000 1.056 39 L CA -0.445 54.377 54.840 -0.030 0.000 0.804 39 L CB 2.018 44.056 42.059 -0.035 0.000 1.203 39 L HN 0.141 nan 8.230 nan 0.000 0.440 40 S N -0.539 115.145 115.700 -0.028 0.000 2.502 40 S HA 0.126 4.591 4.470 -0.010 0.000 0.215 40 S C 0.830 175.412 174.600 -0.030 0.000 1.009 40 S CA 0.006 58.192 58.200 -0.025 0.000 0.908 40 S CB 0.217 63.405 63.200 -0.020 0.000 0.801 40 S HN 0.711 nan 8.310 nan 0.000 0.505 41 G N 3.271 112.044 108.800 -0.044 0.000 2.636 41 G HA2 0.481 4.435 3.960 -0.010 0.000 0.246 41 G HA3 0.481 4.435 3.960 -0.010 0.000 0.246 41 G C -2.596 172.266 174.900 -0.063 0.000 1.216 41 G CA -1.272 43.789 45.100 -0.066 0.000 0.854 41 G HN 0.284 nan 8.290 nan 0.000 0.572 42 P HA 0.220 nan 4.420 nan 0.000 0.274 42 P C -0.439 176.838 177.300 -0.038 0.000 1.246 42 P CA -0.368 62.753 63.100 0.036 0.000 0.795 42 P CB 1.240 33.083 31.700 0.239 0.000 1.006 43 V N 2.032 122.019 119.914 0.122 0.000 2.407 43 V HA 0.185 4.299 4.120 -0.010 0.000 0.278 43 V C -0.294 176.061 176.094 0.435 0.000 1.037 43 V CA -0.267 62.123 62.300 0.151 0.000 0.900 43 V CB -0.003 31.917 31.823 0.161 0.000 0.983 43 V HN 0.356 nan 8.190 nan 0.000 0.459 44 Y N 2.553 123.018 120.300 0.275 0.000 2.331 44 Y HA 0.567 5.116 4.550 -0.003 0.000 0.338 44 Y C 0.252 176.334 175.900 0.303 0.000 0.976 44 Y CA -1.892 56.427 58.100 0.365 0.000 1.137 44 Y CB 1.417 40.035 38.460 0.262 0.000 1.172 44 Y HN 0.709 nan 8.280 nan 0.000 0.478 45 E N 3.886 124.409 120.200 0.538 0.000 2.092 45 E HA 0.414 4.758 4.350 -0.010 0.000 0.271 45 E C -1.623 175.199 176.600 0.371 0.000 0.919 45 E CA -0.299 56.359 56.400 0.430 0.000 0.760 45 E CB 0.410 30.367 29.700 0.428 0.000 1.106 45 E HN 0.611 nan 8.360 nan 0.000 0.408 46 L N 5.038 126.387 121.223 0.210 0.000 2.270 46 L HA 0.661 4.995 4.340 -0.010 0.000 0.286 46 L C 0.392 177.349 176.870 0.145 0.000 1.059 46 L CA -0.280 54.632 54.840 0.118 0.000 0.839 46 L CB 0.445 42.479 42.059 -0.040 0.000 1.221 46 L HN 0.825 nan 8.230 nan 0.000 0.431 47 G N 2.256 111.170 108.800 0.189 0.000 3.355 47 G HA2 -0.128 3.826 3.960 -0.010 0.000 0.686 47 G HA3 -0.128 3.826 3.960 -0.010 0.000 0.686 47 G C -0.454 174.546 174.900 0.166 0.000 1.097 47 G CA -0.554 44.639 45.100 0.155 0.000 0.881 47 G HN 0.446 nan 8.290 nan 0.000 0.550 48 L N 3.316 124.617 121.223 0.131 0.000 2.269 48 L HA 0.600 4.934 4.340 -0.010 0.000 0.200 48 L C 2.353 179.301 176.870 0.130 0.000 1.069 48 L CA 3.013 57.925 54.840 0.119 0.000 0.804 48 L CB -0.838 41.252 42.059 0.050 0.000 0.987 48 L HN 2.584 nan 8.230 nan 0.000 0.468 49 G N 0.887 109.751 108.800 0.106 0.000 2.611 49 G HA2 -0.498 3.457 3.960 -0.010 0.000 0.301 49 G HA3 -0.498 3.457 3.960 -0.010 0.000 0.301 49 G C 0.796 175.759 174.900 0.104 0.000 1.233 49 G CA 0.661 45.822 45.100 0.102 0.000 0.993 49 G HN 0.748 nan 8.290 nan 0.000 0.553 50 N N 1.938 120.708 118.700 0.116 0.000 2.494 50 N HA 0.249 4.983 4.740 -0.010 0.000 0.182 50 N C 1.703 177.298 175.510 0.140 0.000 1.076 50 N CA 1.189 54.308 53.050 0.115 0.000 0.908 50 N CB 0.207 38.757 38.487 0.105 0.000 0.967 50 N HN 2.245 nan 8.380 nan 0.000 0.449 51 G N 1.442 110.344 108.800 0.170 0.000 2.157 51 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.239 51 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.239 51 G C 0.936 175.996 174.900 0.267 0.000 0.982 51 G CA 0.216 45.460 45.100 0.240 0.000 0.650 51 G HN 0.349 nan 8.290 nan 0.000 0.527 52 R N -0.209 120.404 120.500 0.189 0.000 2.083 52 R HA -0.077 4.258 4.340 -0.010 0.000 0.237 52 R C 2.694 179.123 176.300 0.215 0.000 1.137 52 R CA 2.142 58.339 56.100 0.162 0.000 0.951 52 R CB -0.565 29.794 30.300 0.100 0.000 0.851 52 R HN 0.431 nan 8.270 nan 0.000 0.434 53 T N 0.171 114.850 114.554 0.207 0.000 2.777 53 T HA -0.173 4.172 4.350 -0.010 0.000 0.266 53 T C 1.443 176.301 174.700 0.263 0.000 1.040 53 T CA 1.230 63.448 62.100 0.197 0.000 1.141 53 T CB -0.419 68.563 68.868 0.190 0.000 0.868 53 T HN 0.296 nan 8.240 nan 0.000 0.444 54 Y N 1.698 122.111 120.300 0.189 0.000 2.165 54 Y HA -0.262 4.282 4.550 -0.011 0.000 0.286 54 Y C 2.524 178.528 175.900 0.172 0.000 1.155 54 Y CA 1.674 59.878 58.100 0.173 0.000 1.164 54 Y CB -0.653 37.903 38.460 0.159 0.000 0.978 54 Y HN 0.380 nan 8.280 nan 0.000 0.513 55 H N -1.354 117.731 119.070 0.026 0.000 2.352 55 H HA -0.230 4.320 4.556 -0.009 0.000 0.299 55 H C 2.061 177.365 175.328 -0.041 0.000 1.097 55 H CA 2.239 58.251 56.048 -0.061 0.000 1.311 55 H CB -0.338 29.461 29.762 0.062 0.000 1.377 55 H HN 0.554 nan 8.280 nan 0.000 0.504 56 H N 0.278 119.384 119.070 0.060 0.000 2.321 56 H HA -0.051 4.498 4.556 -0.010 0.000 0.300 56 H C 2.669 178.022 175.328 0.042 0.000 1.087 56 H CA 1.580 57.674 56.048 0.077 0.000 1.319 56 H CB -0.235 29.570 29.762 0.071 0.000 1.379 56 H HN 0.231 nan 8.280 nan 0.000 0.501 57 L N -0.279 120.965 121.223 0.034 0.000 2.042 57 L HA -0.200 4.135 4.340 -0.010 0.000 0.210 57 L C 2.605 179.376 176.870 -0.166 0.000 1.076 57 L CA 1.096 55.915 54.840 -0.035 0.000 0.749 57 L CB -0.308 41.759 42.059 0.014 0.000 0.893 57 L HN 0.261 nan 8.230 nan 0.000 0.432 58 R N 0.139 120.429 120.500 -0.350 0.000 2.120 58 R HA -0.139 4.195 4.340 -0.010 0.000 0.234 58 R C 2.054 178.162 176.300 -0.320 0.000 1.123 58 R CA 1.149 57.020 56.100 -0.382 0.000 0.975 58 R CB -0.453 29.527 30.300 -0.534 0.000 0.866 58 R HN 0.582 nan 8.270 nan 0.000 0.446 59 Q N -1.072 118.508 119.800 -0.365 0.000 2.389 59 Q HA -0.031 4.303 4.340 -0.010 0.000 0.204 59 Q C 1.141 176.790 176.000 -0.584 0.000 0.944 59 Q CA 0.706 56.233 55.803 -0.459 0.000 0.908 59 Q CB 0.301 28.722 28.738 -0.527 0.000 1.002 59 Q HN 0.557 nan 8.270 nan 0.000 0.493 60 H N -1.289 117.625 119.070 -0.260 0.000 2.800 60 H HA 0.170 4.720 4.556 -0.011 0.000 0.257 60 H C 0.317 175.568 175.328 -0.129 0.000 0.967 60 H CA 0.096 56.024 56.048 -0.199 0.000 1.192 60 H CB 0.947 30.567 29.762 -0.237 0.000 1.441 60 H HN -0.084 nan 8.280 nan 0.000 0.461 61 V N 3.573 123.479 119.914 -0.013 0.000 2.572 61 V HA 0.030 4.144 4.120 -0.010 0.000 0.291 61 V C 0.072 176.137 176.094 -0.049 0.000 1.039 61 V CA 0.413 62.701 62.300 -0.020 0.000 1.055 61 V CB 0.964 32.780 31.823 -0.011 0.000 0.969 61 V HN 0.297 nan 8.190 nan 0.000 0.482 62 Q N 2.514 122.291 119.800 -0.037 0.000 2.356 62 Q HA 0.583 4.917 4.340 -0.010 0.000 0.270 62 Q C 0.858 176.839 176.000 -0.031 0.000 1.058 62 Q CA -0.210 55.568 55.803 -0.043 0.000 0.802 62 Q CB 2.012 30.723 28.738 -0.045 0.000 1.303 62 Q HN 1.035 nan 8.270 nan 0.000 0.444 63 G N 2.138 110.919 108.800 -0.031 0.000 2.168 63 G HA2 -0.316 3.638 3.960 -0.010 0.000 0.257 63 G HA3 -0.316 3.638 3.960 -0.010 0.000 0.257 63 G C -0.128 174.762 174.900 -0.016 0.000 0.997 63 G CA 0.417 45.504 45.100 -0.023 0.000 0.708 63 G HN 0.476 nan 8.290 nan 0.000 0.520 64 R N -0.544 119.948 120.500 -0.013 0.000 2.740 64 R HA 0.467 4.801 4.340 -0.010 0.000 0.273 64 R C -0.467 175.838 176.300 0.008 0.000 0.998 64 R CA -0.961 55.139 56.100 0.000 0.000 0.900 64 R CB 1.535 31.838 30.300 0.005 0.000 1.223 64 R HN 0.326 nan 8.270 nan 0.000 0.466 65 E N 1.766 121.982 120.200 0.026 0.000 2.349 65 E HA 0.273 4.618 4.350 -0.010 0.000 0.265 65 E C -0.395 176.246 176.600 0.067 0.000 1.064 65 E CA -0.185 56.217 56.400 0.004 0.000 0.886 65 E CB 1.169 30.864 29.700 -0.009 0.000 1.036 65 E HN 0.292 nan 8.360 nan 0.000 0.413 66 I N 2.758 123.339 120.570 0.019 0.000 2.382 66 I HA 0.213 4.377 4.170 -0.010 0.000 0.286 66 I C -1.033 175.117 176.117 0.055 0.000 1.002 66 I CA -0.639 60.762 61.300 0.168 0.000 1.135 66 I CB 0.579 38.727 38.000 0.247 0.000 1.288 66 I HN 0.385 nan 8.210 nan 0.000 0.448 67 Y N 5.196 125.676 120.300 0.299 0.000 2.342 67 Y HA 0.521 5.064 4.550 -0.011 0.000 0.334 67 Y C 0.057 176.066 175.900 0.182 0.000 1.067 67 Y CA -0.748 57.455 58.100 0.172 0.000 1.128 67 Y CB 1.735 40.268 38.460 0.123 0.000 1.200 67 Y HN 0.168 nan 8.280 nan 0.000 0.464 68 V N 4.882 124.870 119.914 0.124 0.000 2.417 68 V HA 0.328 4.442 4.120 -0.010 0.000 0.291 68 V C -0.790 175.316 176.094 0.021 0.000 1.024 68 V CA -1.040 61.335 62.300 0.125 0.000 0.861 68 V CB 0.799 32.578 31.823 -0.074 0.000 0.985 68 V HN 0.458 nan 8.190 nan 0.000 0.436 69 F N 3.493 123.467 119.950 0.040 0.000 2.410 69 F HA 0.731 5.251 4.527 -0.011 0.000 0.349 69 F C 0.304 176.118 175.800 0.024 0.000 1.117 69 F CA -0.340 57.667 58.000 0.012 0.000 1.104 69 F CB 1.481 40.477 39.000 -0.008 0.000 1.122 69 F HN 0.483 nan 8.300 nan 0.000 0.483 70 E N 1.970 122.255 120.200 0.141 0.000 2.372 70 E HA 0.399 4.743 4.350 -0.010 0.000 0.279 70 E C 0.250 176.890 176.600 0.067 0.000 0.946 70 E CA -0.632 55.826 56.400 0.096 0.000 0.769 70 E CB 1.365 31.095 29.700 0.050 0.000 1.230 70 E HN 0.392 nan 8.360 nan 0.000 0.442 71 R N 1.345 121.882 120.500 0.061 0.000 2.064 71 R HA 0.237 4.571 4.340 -0.010 0.000 0.228 71 R C -0.015 176.298 176.300 0.022 0.000 1.144 71 R CA 1.456 57.579 56.100 0.039 0.000 0.932 71 R CB -0.232 30.087 30.300 0.032 0.000 0.833 71 R HN 0.458 nan 8.270 nan 0.000 0.429 72 A N 0.450 123.281 122.820 0.019 0.000 2.455 72 A HA 0.462 4.777 4.320 -0.010 0.000 0.300 72 A C -0.671 176.920 177.584 0.012 0.000 1.040 72 A CA -0.656 51.387 52.037 0.010 0.000 0.697 72 A CB 1.808 20.813 19.000 0.008 0.000 1.265 72 A HN -0.008 nan 8.150 nan 0.000 0.407 73 V N 1.297 121.213 119.914 0.004 0.000 2.572 73 V HA 0.446 4.560 4.120 -0.010 0.000 0.291 73 V C 1.019 177.119 176.094 0.011 0.000 1.039 73 V CA 0.976 63.278 62.300 0.004 0.000 1.055 73 V CB 1.001 32.817 31.823 -0.010 0.000 0.969 73 V HN 1.384 nan 8.190 nan 0.000 0.482 74 A N 3.410 126.244 122.820 0.023 0.000 2.568 74 A HA 0.494 4.808 4.320 -0.010 0.000 0.287 74 A C 0.554 178.167 177.584 0.049 0.000 0.967 74 A CA 0.097 52.151 52.037 0.030 0.000 1.004 74 A CB 0.214 19.233 19.000 0.032 0.000 1.233 74 A HN 0.826 nan 8.150 nan 0.000 0.513 75 S N -0.352 115.380 115.700 0.054 0.000 2.617 75 S HA 0.517 4.982 4.470 -0.010 0.000 0.283 75 S C 0.046 174.707 174.600 0.102 0.000 1.189 75 S CA -0.573 57.683 58.200 0.093 0.000 1.036 75 S CB 0.787 64.047 63.200 0.101 0.000 1.014 75 S HN 0.439 nan 8.310 nan 0.000 0.522 76 H N 1.979 121.078 119.070 0.048 0.000 2.852 76 H HA 0.155 4.705 4.556 -0.010 0.000 0.362 76 H C -1.860 173.502 175.328 0.056 0.000 1.122 76 H CA -1.039 55.035 56.048 0.043 0.000 1.419 76 H CB 0.795 30.578 29.762 0.035 0.000 1.401 76 H HN 0.352 nan 8.280 nan 0.000 0.609 77 P HA -0.196 nan 4.420 nan 0.000 0.217 77 P C 0.973 178.414 177.300 0.234 0.000 1.151 77 P CA 1.965 65.066 63.100 0.002 0.000 0.849 77 P CB 0.058 31.673 31.700 -0.142 0.000 0.787 78 D N -1.535 119.169 120.400 0.507 0.000 2.310 78 D HA -0.065 4.570 4.640 -0.010 0.000 0.212 78 D C 0.438 176.932 176.300 0.322 0.000 0.965 78 D CA 1.074 55.268 54.000 0.325 0.000 0.879 78 D CB -0.809 40.098 40.800 0.179 0.000 0.921 78 D HN 0.063 nan 8.370 nan 0.000 0.510 79 S N -0.951 114.944 115.700 0.326 0.000 2.835 79 S HA 0.230 4.695 4.470 -0.010 0.000 0.248 79 S C -0.436 174.364 174.600 0.334 0.000 1.070 79 S CA -0.654 57.779 58.200 0.387 0.000 1.090 79 S CB 0.862 64.243 63.200 0.302 0.000 0.978 79 S HN 0.124 nan 8.310 nan 0.000 0.510 80 T N 4.320 119.017 114.554 0.238 0.000 2.792 80 T HA 0.493 4.837 4.350 -0.010 0.000 0.280 80 T C -2.724 171.993 174.700 0.027 0.000 0.990 80 T CA -1.568 60.571 62.100 0.065 0.000 0.960 80 T CB 1.543 70.434 68.868 0.040 0.000 0.939 80 T HN 0.003 nan 8.240 nan 0.000 0.439 81 P HA 0.280 nan 4.420 nan 0.000 0.270 81 P C -2.533 174.733 177.300 -0.057 0.000 1.223 81 P CA -1.384 61.594 63.100 -0.203 0.000 0.785 81 P CB -0.593 30.822 31.700 -0.476 0.000 0.923 82 P HA -0.003 nan 4.420 nan 0.000 0.268 82 P C 0.933 178.211 177.300 -0.037 0.000 1.208 82 P CA 0.048 63.141 63.100 -0.011 0.000 0.777 82 P CB 0.443 32.142 31.700 -0.003 0.000 0.875 83 E N 2.186 122.373 120.200 -0.023 0.000 2.097 83 E HA -0.284 4.060 4.350 -0.010 0.000 0.196 83 E C 1.689 178.280 176.600 -0.015 0.000 1.000 83 E CA 1.641 58.028 56.400 -0.022 0.000 0.804 83 E CB -0.462 29.232 29.700 -0.011 0.000 0.740 83 E HN 0.487 nan 8.360 nan 0.000 0.454 84 A N 0.147 122.965 122.820 -0.004 0.000 2.076 84 A HA -0.186 4.129 4.320 -0.010 0.000 0.220 84 A C 1.825 179.427 177.584 0.030 0.000 1.160 84 A CA 1.522 53.575 52.037 0.026 0.000 0.653 84 A CB -0.186 18.831 19.000 0.028 0.000 0.801 84 A HN 0.263 nan 8.150 nan 0.000 0.455 85 Q N -1.646 118.112 119.800 -0.070 0.000 2.198 85 Q HA 0.385 4.719 4.340 -0.010 0.000 0.209 85 Q C -0.738 175.215 176.000 -0.079 0.000 0.848 85 Q CA -0.043 55.642 55.803 -0.197 0.000 0.974 85 Q CB 0.630 29.160 28.738 -0.346 0.000 1.115 85 Q HN 0.423 nan 8.270 nan 0.000 0.494 86 L N 0.927 122.116 121.223 -0.058 0.000 2.272 86 L HA 0.475 4.809 4.340 -0.010 0.000 0.289 86 L C -0.985 175.818 176.870 -0.113 0.000 1.032 86 L CA -0.361 54.423 54.840 -0.095 0.000 0.810 86 L CB 0.893 42.900 42.059 -0.086 0.000 1.205 86 L HN 0.084 nan 8.230 nan 0.000 0.422 87 I N 6.555 126.985 120.570 -0.232 0.000 2.371 87 I HA 0.285 4.450 4.170 -0.010 0.000 0.282 87 I C -0.608 175.390 176.117 -0.199 0.000 1.031 87 I CA -0.355 60.750 61.300 -0.326 0.000 1.180 87 I CB 0.756 38.282 38.000 -0.790 0.000 1.336 87 I HN 0.372 nan 8.210 nan 0.000 0.467 88 L N 6.136 127.298 121.223 -0.102 0.000 2.312 88 L HA 0.849 5.184 4.340 -0.010 0.000 0.281 88 L C 0.673 177.536 176.870 -0.012 0.000 1.070 88 L CA -0.216 54.600 54.840 -0.040 0.000 0.805 88 L CB 1.387 43.427 42.059 -0.032 0.000 1.174 88 L HN 0.810 nan 8.230 nan 0.000 0.434 89 G N 1.988 110.801 108.800 0.022 0.000 2.347 89 G HA2 -0.114 3.840 3.960 -0.010 0.000 0.341 89 G HA3 -0.114 3.840 3.960 -0.010 0.000 0.341 89 G C -1.648 173.293 174.900 0.069 0.000 1.287 89 G CA -0.897 44.224 45.100 0.036 0.000 0.984 89 G HN 0.531 nan 8.290 nan 0.000 0.526 90 D N 0.546 120.984 120.400 0.063 0.000 2.417 90 D HA 0.169 4.804 4.640 -0.010 0.000 0.250 90 D C 2.160 178.521 176.300 0.103 0.000 1.166 90 D CA 0.187 54.234 54.000 0.079 0.000 0.881 90 D CB 0.693 41.529 40.800 0.059 0.000 1.164 90 D HN 0.613 nan 8.370 nan 0.000 0.467 91 I N 1.682 122.329 120.570 0.129 0.000 2.700 91 I HA -0.183 3.981 4.170 -0.010 0.000 0.261 91 I C 1.950 178.107 176.117 0.067 0.000 1.219 91 I CA 0.424 61.791 61.300 0.112 0.000 1.463 91 I CB -0.172 37.862 38.000 0.055 0.000 1.092 91 I HN 0.179 nan 8.210 nan 0.000 0.452 92 R N 1.048 121.592 120.500 0.072 0.000 2.152 92 R HA -0.154 4.180 4.340 -0.010 0.000 0.232 92 R C 2.251 178.579 176.300 0.046 0.000 1.117 92 R CA 1.767 57.895 56.100 0.048 0.000 0.981 92 R CB -0.228 30.104 30.300 0.052 0.000 0.870 92 R HN 0.621 nan 8.270 nan 0.000 0.451 93 E N -0.159 120.074 120.200 0.055 0.000 2.162 93 E HA -0.080 4.264 4.350 -0.010 0.000 0.193 93 E C 1.596 178.235 176.600 0.066 0.000 0.953 93 E CA 1.228 57.657 56.400 0.049 0.000 0.849 93 E CB 0.291 30.014 29.700 0.037 0.000 0.810 93 E HN 0.306 nan 8.360 nan 0.000 0.470 94 T N -0.704 113.908 114.554 0.097 0.000 2.985 94 T HA 0.017 4.361 4.350 -0.010 0.000 0.266 94 T C 2.055 176.885 174.700 0.216 0.000 1.076 94 T CA 0.320 62.501 62.100 0.134 0.000 1.135 94 T CB -0.220 68.749 68.868 0.169 0.000 0.890 94 T HN 0.070 nan 8.240 nan 0.000 0.480 95 L N 1.153 122.475 121.223 0.164 0.000 1.994 95 L HA 0.047 4.381 4.340 -0.010 0.000 0.208 95 L C -0.325 176.705 176.870 0.267 0.000 1.071 95 L CA 1.415 56.330 54.840 0.125 0.000 0.745 95 L CB -1.166 40.851 42.059 -0.070 0.000 0.892 95 L HN 0.203 nan 8.230 nan 0.000 0.431 96 P HA -0.181 nan 4.420 nan 0.000 0.216 96 P C 1.364 178.710 177.300 0.076 0.000 1.150 96 P CA 1.777 64.947 63.100 0.116 0.000 0.837 96 P CB -0.022 31.716 31.700 0.064 0.000 0.786 97 A N -1.043 121.813 122.820 0.060 0.000 1.902 97 A HA -0.170 4.145 4.320 -0.010 0.000 0.217 97 A C 2.219 179.790 177.584 -0.021 0.000 1.181 97 A CA 2.312 54.353 52.037 0.006 0.000 0.623 97 A CB -1.844 17.149 19.000 -0.011 0.000 0.818 97 A HN 0.151 nan 8.150 nan 0.000 0.443 98 T N 0.047 114.630 114.554 0.047 0.000 2.821 98 T HA -0.109 4.235 4.350 -0.010 0.000 0.267 98 T C 1.800 176.559 174.700 0.098 0.000 1.046 98 T CA 1.384 63.490 62.100 0.010 0.000 1.139 98 T CB -0.334 68.628 68.868 0.156 0.000 0.871 98 T HN 0.289 nan 8.240 nan 0.000 0.454 99 L N 1.843 123.175 121.223 0.181 0.000 2.042 99 L HA -0.125 4.209 4.340 -0.010 0.000 0.210 99 L C 2.553 179.400 176.870 -0.037 0.000 1.076 99 L CA 1.786 56.594 54.840 -0.053 0.000 0.749 99 L CB -0.660 41.241 42.059 -0.263 0.000 0.893 99 L HN 0.120 nan 8.230 nan 0.000 0.432 100 E N -0.989 119.189 120.200 -0.037 0.000 2.150 100 E HA -0.211 4.134 4.350 -0.010 0.000 0.193 100 E C 2.300 178.864 176.600 -0.061 0.000 0.985 100 E CA 1.164 57.538 56.400 -0.043 0.000 0.814 100 E CB -0.479 29.196 29.700 -0.042 0.000 0.752 100 E HN 0.584 nan 8.360 nan 0.000 0.466 101 R N -1.236 119.184 120.500 -0.134 0.000 2.062 101 R HA 0.010 4.344 4.340 -0.010 0.000 0.226 101 R C 1.400 177.614 176.300 -0.144 0.000 1.125 101 R CA 1.421 57.362 56.100 -0.265 0.000 0.966 101 R CB -0.014 29.938 30.300 -0.579 0.000 0.861 101 R HN 0.325 nan 8.270 nan 0.000 0.433 102 F N -0.458 119.508 119.950 0.025 0.000 2.746 102 F HA 0.396 4.919 4.527 -0.007 0.000 0.313 102 F C 1.207 177.033 175.800 0.044 0.000 1.095 102 F CA 0.288 58.315 58.000 0.045 0.000 1.224 102 F CB 0.300 39.354 39.000 0.091 0.000 1.060 102 F HN 0.306 nan 8.300 nan 0.000 0.584 103 G N 1.050 109.957 108.800 0.178 0.000 2.645 103 G HA2 -0.071 3.883 3.960 -0.010 0.000 0.246 103 G HA3 -0.071 3.883 3.960 -0.010 0.000 0.246 103 G C 0.364 175.300 174.900 0.060 0.000 1.322 103 G CA -0.319 44.822 45.100 0.069 0.000 0.898 103 G HN 0.738 nan 8.290 nan 0.000 0.573 104 A N -0.065 122.763 122.820 0.015 0.000 3.202 104 A HA 0.611 4.925 4.320 -0.010 0.000 0.258 104 A C 1.465 179.055 177.584 0.010 0.000 1.572 104 A CA 1.351 53.389 52.037 0.001 0.000 1.241 104 A CB -0.829 18.158 19.000 -0.022 0.000 1.127 104 A HN 2.041 nan 8.150 nan 0.000 0.648 105 T N -3.030 111.540 114.554 0.027 0.000 3.044 105 T HA 0.503 4.848 4.350 -0.010 0.000 0.260 105 T C 0.782 175.435 174.700 -0.078 0.000 1.019 105 T CA 0.479 62.571 62.100 -0.014 0.000 0.921 105 T CB 0.016 68.882 68.868 -0.004 0.000 1.053 105 T HN 0.704 nan 8.240 nan 0.000 0.533 106 A N 1.939 124.683 122.820 -0.127 0.000 2.477 106 A HA 0.555 4.869 4.320 -0.010 0.000 0.246 106 A C 1.583 179.056 177.584 -0.186 0.000 1.078 106 A CA 0.038 51.885 52.037 -0.317 0.000 0.770 106 A CB 0.352 18.980 19.000 -0.620 0.000 1.011 106 A HN 0.516 nan 8.150 nan 0.000 0.494 107 S N 1.463 117.063 115.700 -0.166 0.000 2.470 107 S HA 0.293 4.758 4.470 -0.010 0.000 0.222 107 S C 0.149 174.707 174.600 -0.071 0.000 1.024 107 S CA 0.606 58.751 58.200 -0.092 0.000 0.931 107 S CB -0.191 62.971 63.200 -0.062 0.000 0.791 107 S HN 1.191 nan 8.310 nan 0.000 0.513 108 L N 1.236 122.410 121.223 -0.083 0.000 2.588 108 L HA 0.642 4.976 4.340 -0.010 0.000 0.263 108 L C -1.846 175.030 176.870 0.011 0.000 0.935 108 L CA -0.580 54.253 54.840 -0.011 0.000 0.891 108 L CB 2.129 44.205 42.059 0.029 0.000 1.318 108 L HN 0.013 nan 8.230 nan 0.000 0.409 109 V N 4.718 124.667 119.914 0.059 0.000 2.487 109 V HA 0.526 4.640 4.120 -0.010 0.000 0.298 109 V C -0.715 175.497 176.094 0.197 0.000 1.028 109 V CA -0.521 61.852 62.300 0.121 0.000 0.860 109 V CB 1.541 33.403 31.823 0.064 0.000 0.991 109 V HN 0.854 nan 8.190 nan 0.000 0.427 110 H N 3.789 122.941 119.070 0.137 0.000 2.538 110 H HA 0.837 5.386 4.556 -0.011 0.000 0.353 110 H C -0.986 174.425 175.328 0.139 0.000 1.109 110 H CA -0.447 55.687 56.048 0.142 0.000 1.192 110 H CB 2.200 32.051 29.762 0.148 0.000 1.555 110 H HN 0.789 nan 8.280 nan 0.000 0.518 111 A N 4.907 127.370 122.820 -0.595 0.000 2.427 111 A HA 0.236 4.550 4.320 -0.010 0.000 0.298 111 A C -1.228 176.101 177.584 -0.424 0.000 1.036 111 A CA -0.850 50.922 52.037 -0.443 0.000 0.701 111 A CB 1.583 20.515 19.000 -0.113 0.000 1.250 111 A HN 0.806 nan 8.150 nan 0.000 0.412 112 D N 2.704 122.965 120.400 -0.233 0.000 2.256 112 D HA 0.407 5.041 4.640 -0.010 0.000 0.240 112 D C 0.078 176.429 176.300 0.085 0.000 1.062 112 D CA -0.470 53.541 54.000 0.018 0.000 0.832 112 D CB 1.430 42.297 40.800 0.112 0.000 1.135 112 D HN 0.247 nan 8.370 nan 0.000 0.484 113 L N 3.466 124.761 121.223 0.121 0.000 2.068 113 L HA 0.233 4.567 4.340 -0.010 0.000 0.204 113 L C 1.593 178.514 176.870 0.086 0.000 1.076 113 L CA 1.541 56.465 54.840 0.140 0.000 0.753 113 L CB -1.090 41.074 42.059 0.176 0.000 0.910 113 L HN 0.870 nan 8.230 nan 0.000 0.439 117 N N 0.999 119.502 118.700 -0.328 0.000 2.415 117 N HA 0.235 4.969 4.740 -0.010 0.000 0.246 117 N C 1.606 177.086 175.510 -0.050 0.000 1.078 117 N CA 0.628 53.556 53.050 -0.204 0.000 0.942 117 N CB 0.824 39.153 38.487 -0.264 0.000 1.140 117 N HN 0.520 nan 8.380 nan 0.000 0.501 118 R N 2.999 123.503 120.500 0.007 0.000 2.143 118 R HA -0.237 4.097 4.340 -0.010 0.000 0.239 118 R C 1.852 178.166 176.300 0.023 0.000 1.126 118 R CA 2.017 58.137 56.100 0.034 0.000 0.927 118 R CB -1.711 28.615 30.300 0.044 0.000 0.860 118 R HN 0.821 nan 8.270 nan 0.000 0.433 119 E N 0.364 120.569 120.200 0.008 0.000 2.072 119 E HA -0.155 4.189 4.350 -0.010 0.000 0.191 119 E C 2.133 178.735 176.600 0.003 0.000 0.985 119 E CA 1.691 58.093 56.400 0.004 0.000 0.801 119 E CB -0.139 29.558 29.700 -0.005 0.000 0.750 119 E HN 0.688 nan 8.360 nan 0.000 0.452 120 K N 0.219 120.614 120.400 -0.009 0.000 2.002 120 K HA -0.120 4.194 4.320 -0.010 0.000 0.209 120 K C 2.076 178.700 176.600 0.040 0.000 1.048 120 K CA 1.404 57.686 56.287 -0.007 0.000 0.930 120 K CB -0.166 32.303 32.500 -0.052 0.000 0.714 120 K HN 0.028 nan 8.250 nan 0.000 0.438 121 N N 1.394 120.117 118.700 0.039 0.000 2.060 121 N HA -0.222 4.512 4.740 -0.010 0.000 0.195 121 N C 1.466 177.050 175.510 0.122 0.000 1.028 121 N CA 1.771 54.882 53.050 0.102 0.000 0.861 121 N CB -0.565 37.968 38.487 0.077 0.000 1.029 121 N HN 0.236 nan 8.380 nan 0.000 0.428 122 D N 0.097 120.543 120.400 0.075 0.000 2.117 122 D HA -0.022 4.613 4.640 -0.010 0.000 0.197 122 D C 1.957 178.267 176.300 0.017 0.000 0.987 122 D CA 0.898 54.939 54.000 0.069 0.000 0.829 122 D CB 0.143 40.975 40.800 0.054 0.000 0.961 122 D HN 0.146 nan 8.370 nan 0.000 0.460 123 R N -1.039 119.470 120.500 0.015 0.000 2.081 123 R HA -0.104 4.230 4.340 -0.010 0.000 0.235 123 R C 2.114 178.438 176.300 0.039 0.000 1.131 123 R CA 0.981 57.074 56.100 -0.011 0.000 0.960 123 R CB -0.416 29.886 30.300 0.003 0.000 0.856 123 R HN 0.264 nan 8.270 nan 0.000 0.436 124 F N 1.186 121.102 119.950 -0.058 0.000 2.186 124 F HA -0.077 4.445 4.527 -0.008 0.000 0.299 124 F C 2.192 177.959 175.800 -0.054 0.000 1.090 124 F CA 1.072 59.042 58.000 -0.050 0.000 1.307 124 F CB -0.406 38.573 39.000 -0.036 0.000 1.019 124 F HN -0.030 nan 8.300 nan 0.000 0.489 125 A N 0.497 123.288 122.820 -0.049 0.000 1.902 125 A HA -0.199 4.115 4.320 -0.010 0.000 0.217 125 A C 2.354 179.846 177.584 -0.152 0.000 1.181 125 A CA 1.760 53.719 52.037 -0.130 0.000 0.623 125 A CB -0.676 18.326 19.000 0.003 0.000 0.818 125 A HN 0.435 nan 8.150 nan 0.000 0.443 126 R N -1.253 119.155 120.500 -0.154 0.000 2.092 126 R HA -0.068 4.266 4.340 -0.010 0.000 0.231 126 R C 2.123 178.288 176.300 -0.225 0.000 1.119 126 R CA 1.316 57.252 56.100 -0.274 0.000 0.970 126 R CB -0.509 29.540 30.300 -0.418 0.000 0.864 126 R HN 0.499 nan 8.270 nan 0.000 0.440 127 L N 1.487 122.583 121.223 -0.211 0.000 2.017 127 L HA -0.123 4.211 4.340 -0.010 0.000 0.208 127 L C 2.069 178.792 176.870 -0.246 0.000 1.073 127 L CA 1.680 56.405 54.840 -0.192 0.000 0.745 127 L CB -0.264 41.709 42.059 -0.143 0.000 0.894 127 L HN 0.240 nan 8.230 nan 0.000 0.432 128 I N -4.499 115.831 120.570 -0.401 0.000 2.876 128 I HA -0.011 4.154 4.170 -0.010 0.000 0.264 128 I C 2.123 178.107 176.117 -0.222 0.000 1.204 128 I CA 0.760 61.838 61.300 -0.369 0.000 1.485 128 I CB -0.441 37.204 38.000 -0.591 0.000 1.103 128 I HN 0.059 nan 8.210 nan 0.000 0.446 129 S N 2.682 118.226 115.700 -0.260 0.000 2.359 129 S HA -0.077 4.387 4.470 -0.010 0.000 0.223 129 S C -0.245 174.356 174.600 0.002 0.000 1.039 129 S CA 2.172 60.203 58.200 -0.282 0.000 1.042 129 S CB -1.434 61.419 63.200 -0.578 0.000 0.915 129 S HN 0.492 nan 8.310 nan 0.000 0.439 130 P HA -0.007 nan 4.420 nan 0.000 0.223 130 P C 1.230 178.568 177.300 0.063 0.000 1.151 130 P CA 0.848 63.973 63.100 0.041 0.000 0.787 130 P CB -0.203 31.495 31.700 -0.005 0.000 0.788 131 L N -1.181 120.060 121.223 0.029 0.000 2.109 131 L HA -0.077 4.257 4.340 -0.010 0.000 0.207 131 L C 2.674 179.636 176.870 0.153 0.000 1.086 131 L CA 1.194 56.071 54.840 0.062 0.000 0.760 131 L CB -0.665 41.386 42.059 -0.013 0.000 0.910 131 L HN -0.123 nan 8.230 nan 0.000 0.437 132 I N -0.436 120.209 120.570 0.125 0.000 2.333 132 I HA -0.213 3.951 4.170 -0.010 0.000 0.246 132 I C 2.560 178.811 176.117 0.222 0.000 1.106 132 I CA 0.821 62.206 61.300 0.142 0.000 1.411 132 I CB -0.123 37.956 38.000 0.131 0.000 1.082 132 I HN 0.256 nan 8.210 nan 0.000 0.420 133 E N 1.580 121.905 120.200 0.209 0.000 2.070 133 E HA -0.236 4.108 4.350 -0.010 0.000 0.197 133 E C -0.743 175.879 176.600 0.036 0.000 1.004 133 E CA 1.772 58.203 56.400 0.051 0.000 0.805 133 E CB -0.665 29.116 29.700 0.134 0.000 0.744 133 E HN 0.310 nan 8.360 nan 0.000 0.451 134 P HA -0.123 nan 4.420 nan 0.000 0.228 134 P C 0.370 177.641 177.300 -0.049 0.000 1.151 134 P CA 1.085 64.178 63.100 -0.013 0.000 0.770 134 P CB -0.044 31.622 31.700 -0.057 0.000 0.786 135 H N -1.265 117.824 119.070 0.032 0.000 2.502 135 H HA 0.114 4.663 4.556 -0.011 0.000 0.283 135 H C 0.835 176.154 175.328 -0.014 0.000 1.015 135 H CA 0.238 56.325 56.048 0.065 0.000 1.298 135 H CB 0.046 29.906 29.762 0.163 0.000 1.411 135 H HN 0.184 nan 8.280 nan 0.000 0.556 136 L N 1.810 123.061 121.223 0.047 0.000 2.360 136 L HA 0.218 4.553 4.340 -0.010 0.000 0.276 136 L C 0.721 177.569 176.870 -0.037 0.000 1.121 136 L CA -0.624 54.198 54.840 -0.031 0.000 0.845 136 L CB 0.866 42.875 42.059 -0.083 0.000 1.143 136 L HN 0.091 nan 8.230 nan 0.000 0.452 137 A N 3.349 126.142 122.820 -0.044 0.000 2.406 137 A HA 0.158 4.472 4.320 -0.010 0.000 0.243 137 A C 0.070 177.631 177.584 -0.038 0.000 1.082 137 A CA -0.319 51.696 52.037 -0.037 0.000 0.786 137 A CB 0.295 19.270 19.000 -0.041 0.000 1.029 137 A HN 0.696 nan 8.150 nan 0.000 0.495 138 Q N 0.201 119.983 119.800 -0.030 0.000 2.283 138 Q HA 0.363 4.697 4.340 -0.010 0.000 0.301 138 Q C 1.138 177.121 176.000 -0.028 0.000 1.063 138 Q CA 1.917 57.703 55.803 -0.027 0.000 0.952 138 Q CB -0.054 28.672 28.738 -0.020 0.000 1.166 138 Q HN 2.045 nan 8.270 nan 0.000 0.381 139 G N 2.309 111.092 108.800 -0.028 0.000 2.199 139 G HA2 -0.234 3.720 3.960 -0.010 0.000 0.254 139 G HA3 -0.234 3.720 3.960 -0.010 0.000 0.254 139 G C 0.434 175.315 174.900 -0.031 0.000 0.982 139 G CA -0.017 45.067 45.100 -0.026 0.000 0.632 139 G HN 1.098 nan 8.290 nan 0.000 0.529 140 G N -0.203 108.573 108.800 -0.040 0.000 2.491 140 G HA2 0.553 4.507 3.960 -0.010 0.000 0.242 140 G HA3 0.553 4.507 3.960 -0.010 0.000 0.242 140 G C 0.296 175.173 174.900 -0.037 0.000 1.266 140 G CA 0.020 45.093 45.100 -0.046 0.000 0.844 140 G HN 0.634 nan 8.290 nan 0.000 0.571 144 S N 1.464 117.367 115.700 0.338 0.000 2.569 144 S HA 0.593 5.057 4.470 -0.010 0.000 0.280 144 S C 1.033 175.828 174.600 0.325 0.000 1.111 144 S CA 0.203 58.561 58.200 0.264 0.000 0.887 144 S CB 2.192 65.541 63.200 0.249 0.000 1.095 144 S HN 1.454 nan 8.310 nan 0.000 0.476 145 S N 2.019 117.861 115.700 0.236 0.000 2.453 145 S HA 0.108 4.572 4.470 -0.010 0.000 0.231 145 S C 0.036 174.857 174.600 0.369 0.000 1.005 145 S CA 0.657 59.014 58.200 0.263 0.000 0.949 145 S CB -0.497 62.812 63.200 0.182 0.000 0.774 145 S HN 0.702 nan 8.310 nan 0.000 0.510 146 D N 0.035 120.591 120.400 0.260 0.000 2.527 146 D HA 0.492 5.127 4.640 -0.010 0.000 0.233 146 D C -0.259 175.735 176.300 -0.509 0.000 1.063 146 D CA -0.802 53.217 54.000 0.032 0.000 0.880 146 D CB 1.414 42.231 40.800 0.028 0.000 1.457 146 D HN 0.114 nan 8.370 nan 0.000 0.475 150 F N 0.827 120.678 119.950 -0.165 0.000 2.403 150 F HA 0.458 4.985 4.527 -0.001 0.000 0.326 150 F C 1.446 177.219 175.800 -0.045 0.000 1.081 150 F CA -0.655 57.270 58.000 -0.124 0.000 1.041 150 F CB 1.085 39.966 39.000 -0.200 0.000 1.234 150 F HN 0.223 nan 8.300 nan 0.000 0.503 151 E N 1.272 121.589 120.200 0.195 0.000 2.060 151 E HA 0.066 4.410 4.350 -0.010 0.000 0.189 151 E C 1.631 178.286 176.600 0.092 0.000 0.974 151 E CA 1.112 57.577 56.400 0.108 0.000 0.808 151 E CB -0.196 29.549 29.700 0.076 0.000 0.768 151 E HN 0.796 nan 8.360 nan 0.000 0.453 152 G N 0.442 109.290 108.800 0.081 0.000 3.979 152 G HA2 0.315 4.269 3.960 -0.010 0.000 0.287 152 G HA3 0.315 4.269 3.960 -0.010 0.000 0.287 152 G C 0.102 175.017 174.900 0.024 0.000 1.011 152 G CA -0.295 44.833 45.100 0.046 0.000 0.818 152 G HN -0.060 nan 8.290 nan 0.000 0.470 153 L N 1.878 123.117 121.223 0.027 0.000 2.307 153 L HA 0.451 4.785 4.340 -0.010 0.000 0.282 153 L C 0.248 177.205 176.870 0.143 0.000 1.051 153 L CA -0.863 53.973 54.840 -0.007 0.000 0.804 153 L CB 1.578 43.476 42.059 -0.268 0.000 1.197 153 L HN 0.340 nan 8.230 nan 0.000 0.431 154 E N 2.556 122.833 120.200 0.129 0.000 2.266 154 E HA 0.239 4.583 4.350 -0.010 0.000 0.277 154 E C -0.811 175.899 176.600 0.183 0.000 1.018 154 E CA -0.758 55.730 56.400 0.147 0.000 0.840 154 E CB 1.938 31.683 29.700 0.076 0.000 1.082 154 E HN 0.538 nan 8.360 nan 0.000 0.395 155 E N 4.012 124.304 120.200 0.154 0.000 2.289 155 E HA 0.174 4.518 4.350 -0.010 0.000 0.278 155 E C -0.627 175.938 176.600 -0.059 0.000 1.032 155 E CA -0.432 55.937 56.400 -0.051 0.000 0.854 155 E CB 0.740 30.395 29.700 -0.075 0.000 1.046 155 E HN 0.468 nan 8.360 nan 0.000 0.409 156 L N 5.190 126.351 121.223 -0.103 0.000 2.375 156 L HA 0.471 4.805 4.340 -0.010 0.000 0.268 156 L C -1.937 174.884 176.870 -0.081 0.000 1.058 156 L CA -2.326 52.482 54.840 -0.053 0.000 0.803 156 L CB 0.861 42.914 42.059 -0.011 0.000 1.212 156 L HN 0.518 nan 8.230 nan 0.000 0.451 157 P HA 0.156 nan 4.420 nan 0.000 0.269 157 P C -0.630 176.590 177.300 -0.135 0.000 1.215 157 P CA -0.273 62.774 63.100 -0.089 0.000 0.780 157 P CB 0.494 32.153 31.700 -0.069 0.000 0.898 158 L N 3.546 124.673 121.223 -0.161 0.000 2.417 158 L HA 0.310 4.644 4.340 -0.010 0.000 0.268 158 L C -1.499 175.221 176.870 -0.249 0.000 1.158 158 L CA -1.693 53.026 54.840 -0.202 0.000 0.819 158 L CB 0.123 42.065 42.059 -0.195 0.000 1.112 158 L HN 0.340 nan 8.230 nan 0.000 0.458 159 P HA 0.290 nan 4.420 nan 0.000 0.276 159 P C -2.648 174.524 177.300 -0.212 0.000 1.261 159 P CA -1.603 61.262 63.100 -0.392 0.000 0.800 159 P CB -0.275 31.097 31.700 -0.547 0.000 1.066 160 P HA 0.099 nan 4.420 nan 0.000 0.266 160 P C 1.045 178.291 177.300 -0.091 0.000 1.195 160 P CA 1.174 64.215 63.100 -0.099 0.000 0.768 160 P CB -0.146 31.514 31.700 -0.067 0.000 0.838 161 G N 1.304 110.057 108.800 -0.078 0.000 2.284 161 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.230 161 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.230 161 G C 0.398 175.249 174.900 -0.083 0.000 1.021 161 G CA 0.017 45.075 45.100 -0.071 0.000 0.619 161 G HN 0.875 nan 8.290 nan 0.000 0.510 162 A N 0.583 123.341 122.820 -0.104 0.000 2.401 162 A HA 0.662 4.976 4.320 -0.010 0.000 0.259 162 A C 0.502 178.016 177.584 -0.117 0.000 1.103 162 A CA 0.298 52.266 52.037 -0.116 0.000 0.789 162 A CB 0.993 19.909 19.000 -0.141 0.000 1.035 162 A HN 1.159 nan 8.150 nan 0.000 0.491 163 V N 4.280 124.127 119.914 -0.111 0.000 2.432 163 V HA 0.121 4.235 4.120 -0.010 0.000 0.271 163 V C 0.467 176.473 176.094 -0.147 0.000 1.046 163 V CA -0.473 61.764 62.300 -0.104 0.000 0.945 163 V CB 0.907 32.686 31.823 -0.074 0.000 0.992 163 V HN 0.622 nan 8.190 nan 0.000 0.471 164 V N 5.288 125.116 119.914 -0.144 0.000 2.720 164 V HA 0.326 4.440 4.120 -0.010 0.000 0.307 164 V C 1.603 177.582 176.094 -0.193 0.000 1.071 164 V CA 1.435 63.621 62.300 -0.190 0.000 1.199 164 V CB -0.095 31.651 31.823 -0.128 0.000 0.900 164 V HN 1.279 nan 8.190 nan 0.000 0.494 165 G N 4.186 112.782 108.800 -0.340 0.000 2.253 165 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.251 165 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.251 165 G C 0.937 175.742 174.900 -0.159 0.000 0.998 165 G CA 0.317 45.288 45.100 -0.215 0.000 0.621 165 G HN 0.560 nan 8.290 nan 0.000 0.524 166 R N -0.622 119.759 120.500 -0.198 0.000 2.290 166 R HA 0.485 4.819 4.340 -0.010 0.000 0.197 166 R C 0.724 176.992 176.300 -0.053 0.000 0.913 166 R CA 0.718 56.783 56.100 -0.059 0.000 1.040 166 R CB -0.443 29.831 30.300 -0.044 0.000 0.992 166 R HN 0.598 nan 8.270 nan 0.000 0.500 167 C N -0.233 118.916 119.300 -0.252 0.000 3.239 167 C HA 0.696 5.150 4.460 -0.010 0.000 0.329 167 C C -1.872 172.858 174.990 -0.434 0.000 1.252 167 C CA -0.863 58.085 59.018 -0.116 0.000 1.323 167 C CB 1.092 28.804 27.740 -0.047 0.000 1.663 167 C HN 0.257 nan 8.230 nan 0.000 0.487 168 F N 3.227 123.192 119.950 0.025 0.000 2.601 168 F HA 0.780 5.300 4.527 -0.012 0.000 0.309 168 F C -0.102 175.655 175.800 -0.072 0.000 1.089 168 F CA -0.698 57.266 58.000 -0.059 0.000 0.940 168 F CB 1.390 40.394 39.000 0.006 0.000 1.273 168 F HN 0.295 nan 8.300 nan 0.000 0.450 169 I N 2.548 123.050 120.570 -0.115 0.000 2.533 169 I HA 0.459 4.623 4.170 -0.010 0.000 0.290 169 I C -1.466 174.467 176.117 -0.307 0.000 1.056 169 I CA -0.788 60.467 61.300 -0.075 0.000 1.057 169 I CB 2.011 40.003 38.000 -0.012 0.000 1.240 169 I HN 0.483 nan 8.210 nan 0.000 0.423 170 Y N 4.052 124.426 120.300 0.123 0.000 2.570 170 Y HA 0.698 5.240 4.550 -0.013 0.000 0.345 170 Y C -0.217 175.673 175.900 -0.016 0.000 1.014 170 Y CA -0.924 57.218 58.100 0.069 0.000 1.063 170 Y CB 2.100 40.621 38.460 0.101 0.000 1.272 170 Y HN 0.452 nan 8.280 nan 0.000 0.477 171 R N 2.075 122.646 120.500 0.117 0.000 2.673 171 R HA 0.562 4.896 4.340 -0.010 0.000 0.281 171 R C -1.138 175.152 176.300 -0.016 0.000 0.991 171 R CA -0.826 55.290 56.100 0.026 0.000 0.896 171 R CB 2.042 32.358 30.300 0.027 0.000 1.201 171 R HN 0.919 nan 8.270 nan 0.000 0.457 172 R N 0.000 120.471 120.500 -0.049 0.000 2.786 172 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 172 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 172 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 172 R HN 0.000 nan 8.270 nan 0.000 0.535