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 2bkc_1_M DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 0.000 176.124 176.094 0.050 0.000 1.182 7 V CA 0.000 62.333 62.300 0.055 0.000 1.235 7 V CB 0.000 31.873 31.823 0.084 0.000 1.184 8 D N 1.528 121.964 120.400 0.059 0.000 2.525 8 D HA 0.535 5.174 4.640 -0.001 0.000 0.249 8 D C 1.009 177.356 176.300 0.078 0.000 1.072 8 D CA 0.141 54.168 54.000 0.044 0.000 1.067 8 D CB 1.472 42.287 40.800 0.026 0.000 1.282 8 D HN 0.338 nan 8.370 nan 0.000 0.587 9 T N -0.090 114.495 114.554 0.051 0.000 2.699 9 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 9 T C 1.516 176.280 174.700 0.107 0.000 1.036 9 T CA 1.907 64.053 62.100 0.077 0.000 1.147 9 T CB -0.249 68.635 68.868 0.027 0.000 0.862 9 T HN 0.433 nan 8.240 nan 0.000 0.446 10 K N 0.890 121.323 120.400 0.055 0.000 2.057 10 K HA -0.052 4.268 4.320 -0.001 0.000 0.207 10 K C 2.451 179.064 176.600 0.020 0.000 1.049 10 K CA 1.177 57.477 56.287 0.022 0.000 0.931 10 K CB -0.063 32.431 32.500 -0.011 0.000 0.714 10 K HN 0.419 nan 8.250 nan 0.000 0.440 11 E N -0.103 120.130 120.200 0.056 0.000 2.152 11 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 11 E C 1.771 178.452 176.600 0.134 0.000 0.983 11 E CA 0.701 57.145 56.400 0.074 0.000 0.818 11 E CB -0.060 29.694 29.700 0.091 0.000 0.758 11 E HN 0.234 nan 8.360 nan 0.000 0.467 12 F N 1.323 121.303 119.950 0.049 0.000 2.113 12 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 12 F C 1.948 177.811 175.800 0.105 0.000 1.103 12 F CA 0.847 58.897 58.000 0.082 0.000 1.248 12 F CB -0.117 38.906 39.000 0.038 0.000 0.999 12 F HN -0.058 nan 8.300 nan 0.000 0.475 13 L N 1.040 122.321 121.223 0.095 0.000 1.990 13 L HA -0.302 4.038 4.340 -0.001 0.000 0.213 13 L C 2.273 179.098 176.870 -0.075 0.000 1.072 13 L CA 1.780 56.614 54.840 -0.010 0.000 0.755 13 L CB -1.700 40.386 42.059 0.046 0.000 0.889 13 L HN 0.213 nan 8.230 nan 0.000 0.432 14 N N -1.594 117.068 118.700 -0.062 0.000 2.188 14 N HA -0.210 4.530 4.740 -0.001 0.000 0.184 14 N C 1.982 177.632 175.510 0.234 0.000 1.018 14 N CA 1.031 54.034 53.050 -0.078 0.000 0.858 14 N CB -0.253 37.920 38.487 -0.524 0.000 0.989 14 N HN 0.503 nan 8.380 nan 0.000 0.426 15 H N 0.407 119.540 119.070 0.105 0.000 2.319 15 H HA -0.126 4.429 4.556 -0.001 0.000 0.297 15 H C 1.101 176.407 175.328 -0.036 0.000 1.097 15 H CA 1.558 57.650 56.048 0.074 0.000 1.285 15 H CB 0.442 30.160 29.762 -0.075 0.000 1.368 15 H HN 0.227 nan 8.280 nan 0.000 0.495 16 Q N 0.292 119.959 119.800 -0.222 0.000 2.172 16 Q HA -0.051 4.289 4.340 -0.001 0.000 0.200 16 Q C 2.744 178.678 176.000 -0.110 0.000 0.964 16 Q CA 0.649 56.326 55.803 -0.210 0.000 0.855 16 Q CB -0.410 28.204 28.738 -0.207 0.000 0.918 16 Q HN 0.369 nan 8.270 nan 0.000 0.444 17 V N 1.329 121.216 119.914 -0.046 0.000 2.392 17 V HA -0.268 3.852 4.120 -0.001 0.000 0.249 17 V C 2.312 178.313 176.094 -0.154 0.000 1.059 17 V CA 1.844 64.116 62.300 -0.047 0.000 1.051 17 V CB -1.008 30.864 31.823 0.081 0.000 0.658 17 V HN 0.326 nan 8.190 nan 0.000 0.455 18 A N 0.074 122.889 122.820 -0.008 0.000 1.897 18 A HA -0.176 4.144 4.320 -0.001 0.000 0.215 18 A C 2.080 179.541 177.584 -0.206 0.000 1.181 18 A CA 1.718 53.713 52.037 -0.069 0.000 0.620 18 A CB -0.631 18.400 19.000 0.051 0.000 0.821 18 A HN 0.551 nan 8.150 nan 0.000 0.443 19 N N 0.046 118.598 118.700 -0.248 0.000 2.104 19 N HA -0.127 4.612 4.740 -0.001 0.000 0.190 19 N C 1.434 176.852 175.510 -0.153 0.000 1.024 19 N CA 1.218 54.130 53.050 -0.231 0.000 0.853 19 N CB -0.393 37.929 38.487 -0.274 0.000 1.008 19 N HN 0.283 nan 8.380 nan 0.000 0.424 20 L N 1.543 122.680 121.223 -0.144 0.000 2.109 20 L HA 0.037 4.377 4.340 -0.001 0.000 0.207 20 L C 1.792 178.573 176.870 -0.149 0.000 1.086 20 L CA 1.150 55.951 54.840 -0.066 0.000 0.760 20 L CB -1.256 40.777 42.059 -0.044 0.000 0.910 20 L HN 0.229 nan 8.230 nan 0.000 0.437 21 N N -0.423 118.083 118.700 -0.324 0.000 2.166 21 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 21 N C 1.840 177.231 175.510 -0.199 0.000 1.019 21 N CA 1.302 54.125 53.050 -0.379 0.000 0.856 21 N CB 0.157 38.126 38.487 -0.863 0.000 0.993 21 N HN 0.183 nan 8.380 nan 0.000 0.426 22 V N 1.042 120.871 119.914 -0.140 0.000 2.323 22 V HA -0.175 3.944 4.120 -0.001 0.000 0.244 22 V C 2.042 178.121 176.094 -0.025 0.000 1.041 22 V CA 1.126 63.396 62.300 -0.050 0.000 1.025 22 V CB -0.668 31.136 31.823 -0.033 0.000 0.656 22 V HN 0.144 nan 8.190 nan 0.000 0.451 23 F N 1.285 121.105 119.950 -0.217 0.000 2.161 23 F HA -0.197 4.330 4.527 -0.001 0.000 0.300 23 F C 2.477 178.114 175.800 -0.273 0.000 1.089 23 F CA 2.212 60.051 58.000 -0.268 0.000 1.282 23 F CB -0.810 37.982 39.000 -0.348 0.000 1.010 23 F HN 0.089 nan 8.300 nan 0.000 0.485 24 T N -0.396 113.959 114.554 -0.332 0.000 2.777 24 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 24 T C 2.187 176.714 174.700 -0.288 0.000 1.040 24 T CA 1.442 63.278 62.100 -0.441 0.000 1.141 24 T CB -0.380 68.219 68.868 -0.447 0.000 0.868 24 T HN 0.081 nan 8.240 nan 0.000 0.444 25 V N 1.411 121.217 119.914 -0.180 0.000 2.626 25 V HA -0.055 4.064 4.120 -0.001 0.000 0.252 25 V C 2.436 178.426 176.094 -0.174 0.000 1.067 25 V CA 1.359 63.586 62.300 -0.123 0.000 1.081 25 V CB -0.422 31.394 31.823 -0.010 0.000 0.686 25 V HN 0.410 nan 8.190 nan 0.000 0.468 26 K N 0.028 120.317 120.400 -0.184 0.000 2.155 26 K HA -0.064 4.256 4.320 -0.001 0.000 0.203 26 K C 2.059 178.490 176.600 -0.282 0.000 1.052 26 K CA 1.158 57.343 56.287 -0.170 0.000 0.948 26 K CB -0.111 32.331 32.500 -0.097 0.000 0.728 26 K HN 0.418 nan 8.250 nan 0.000 0.448 27 I N 0.600 120.906 120.570 -0.441 0.000 2.226 27 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 27 I C 2.163 178.064 176.117 -0.361 0.000 1.100 27 I CA 1.083 62.108 61.300 -0.458 0.000 1.374 27 I CB -0.328 37.339 38.000 -0.555 0.000 1.057 27 I HN 0.219 nan 8.210 nan 0.000 0.413 28 H N 0.312 119.043 119.070 -0.566 0.000 2.352 28 H HA -0.222 4.334 4.556 -0.001 0.000 0.299 28 H C 2.115 176.772 175.328 -1.118 0.000 1.097 28 H CA 1.530 56.911 56.048 -1.112 0.000 1.311 28 H CB -0.465 28.416 29.762 -1.469 0.000 1.377 28 H HN 0.416 nan 8.280 nan 0.000 0.504 29 Q N 0.262 119.800 119.800 -0.437 0.000 2.077 29 Q HA -0.148 4.192 4.340 -0.001 0.000 0.206 29 Q C 2.236 178.237 176.000 0.001 0.000 0.989 29 Q CA 1.905 57.670 55.803 -0.063 0.000 0.853 29 Q CB -0.176 28.588 28.738 0.043 0.000 0.907 29 Q HN 0.443 nan 8.270 nan 0.000 0.418 30 I N -0.386 120.126 120.570 -0.097 0.000 2.353 30 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 30 I C 2.345 178.436 176.117 -0.043 0.000 1.119 30 I CA 1.028 62.296 61.300 -0.053 0.000 1.417 30 I CB -0.260 37.672 38.000 -0.113 0.000 1.078 30 I HN 0.349 nan 8.210 nan 0.000 0.421 31 H N 0.179 119.097 119.070 -0.253 0.000 2.353 31 H HA -0.203 4.352 4.556 -0.001 0.000 0.300 31 H C 1.774 177.048 175.328 -0.089 0.000 1.090 31 H CA 1.777 57.677 56.048 -0.247 0.000 1.327 31 H CB -0.080 29.498 29.762 -0.308 0.000 1.383 31 H HN 0.253 nan 8.280 nan 0.000 0.508 32 W N -0.451 120.714 121.300 -0.225 0.000 2.453 32 W HA -0.017 4.643 4.660 -0.001 0.000 0.289 32 W C 1.531 177.745 176.519 -0.508 0.000 1.215 32 W CA 0.661 57.736 57.345 -0.449 0.000 1.297 32 W CB -1.081 28.052 29.460 -0.546 0.000 1.113 32 W HN 0.286 nan 8.180 nan 0.000 0.551 33 Y N -0.075 120.193 120.300 -0.054 0.000 2.449 33 Y HA 0.132 4.682 4.550 -0.001 0.000 0.254 33 Y C 1.455 177.272 175.900 -0.139 0.000 1.140 33 Y CA -0.338 57.593 58.100 -0.282 0.000 1.272 33 Y CB -0.402 37.500 38.460 -0.931 0.000 1.114 33 Y HN -0.275 nan 8.280 nan 0.000 0.525 34 M N 0.673 120.333 119.600 0.099 0.000 2.252 34 M HA 0.303 4.782 4.480 -0.001 0.000 0.333 34 M C -0.382 176.069 176.300 0.253 0.000 1.111 34 M CA 0.844 56.235 55.300 0.151 0.000 1.140 34 M CB 0.720 33.371 32.600 0.085 0.000 1.538 34 M HN -0.014 nan 8.290 nan 0.000 0.448 35 R N 1.338 121.961 120.500 0.205 0.000 2.799 35 R HA 0.882 5.222 4.340 -0.001 0.000 0.270 35 R C -0.422 175.967 176.300 0.148 0.000 1.010 35 R CA -0.352 55.839 56.100 0.153 0.000 0.916 35 R CB 2.204 32.554 30.300 0.084 0.000 1.228 35 R HN 1.133 nan 8.270 nan 0.000 0.469 36 G N -0.187 108.680 108.800 0.111 0.000 2.434 36 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.671 36 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.671 36 G C 0.001 175.035 174.900 0.224 0.000 1.280 36 G CA -0.561 44.600 45.100 0.102 0.000 0.975 36 G HN 0.851 nan 8.290 nan 0.000 0.510 37 H N 0.056 119.201 119.070 0.126 0.000 2.545 37 H HA -0.004 4.552 4.556 -0.001 0.000 0.282 37 H C 1.968 177.419 175.328 0.205 0.000 1.020 37 H CA 1.198 57.337 56.048 0.151 0.000 1.243 37 H CB 0.227 30.062 29.762 0.121 0.000 1.377 37 H HN 0.373 nan 8.280 nan 0.000 0.581 38 N N 0.041 118.942 118.700 0.334 0.000 2.235 38 N HA 0.008 4.748 4.740 -0.001 0.000 0.209 38 N C 0.863 176.510 175.510 0.228 0.000 1.122 38 N CA -0.240 52.992 53.050 0.304 0.000 0.845 38 N CB 0.133 38.847 38.487 0.379 0.000 1.004 38 N HN 0.227 nan 8.380 nan 0.000 0.499 39 F N 0.555 120.532 119.950 0.045 0.000 2.095 39 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 39 F C 1.275 177.007 175.800 -0.113 0.000 1.104 39 F CA 1.650 59.583 58.000 -0.113 0.000 1.232 39 F CB -0.087 38.717 39.000 -0.328 0.000 0.987 39 F HN -0.005 nan 8.300 nan 0.000 0.475 40 F N -0.171 119.939 119.950 0.267 0.000 2.128 40 F HA -0.145 4.382 4.527 -0.001 0.000 0.295 40 F C 2.896 178.702 175.800 0.009 0.000 1.100 40 F CA 1.679 59.766 58.000 0.144 0.000 1.260 40 F CB -1.187 37.933 39.000 0.200 0.000 1.009 40 F HN 0.067 nan 8.300 nan 0.000 0.476 41 T N -0.738 113.941 114.554 0.209 0.000 2.896 41 T HA -0.093 4.256 4.350 -0.001 0.000 0.263 41 T C 1.936 176.630 174.700 -0.010 0.000 1.050 41 T CA 0.875 63.032 62.100 0.095 0.000 1.140 41 T CB -0.347 68.583 68.868 0.104 0.000 0.877 41 T HN 0.025 nan 8.240 nan 0.000 0.457 42 L N 1.577 122.772 121.223 -0.047 0.000 2.201 42 L HA 0.304 4.644 4.340 -0.001 0.000 0.212 42 L C 2.807 179.578 176.870 -0.164 0.000 1.105 42 L CA 1.581 56.343 54.840 -0.130 0.000 0.775 42 L CB -1.313 40.653 42.059 -0.154 0.000 0.913 42 L HN 0.508 nan 8.230 nan 0.000 0.440 43 G N -1.343 107.327 108.800 -0.217 0.000 2.408 43 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 43 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 43 G C 1.523 176.249 174.900 -0.290 0.000 1.150 43 G CA 0.471 45.437 45.100 -0.224 0.000 0.776 43 G HN 0.434 nan 8.290 nan 0.000 0.542 44 E N -0.140 119.978 120.200 -0.136 0.000 2.152 44 E HA -0.035 4.314 4.350 -0.001 0.000 0.192 44 E C 2.417 178.945 176.600 -0.120 0.000 0.983 44 E CA 0.565 56.901 56.400 -0.107 0.000 0.818 44 E CB 0.044 29.733 29.700 -0.020 0.000 0.758 44 E HN 0.127 nan 8.360 nan 0.000 0.467 45 K N 0.330 120.666 120.400 -0.107 0.000 2.097 45 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 45 K C 1.864 178.411 176.600 -0.089 0.000 1.050 45 K CA 1.079 57.332 56.287 -0.056 0.000 0.938 45 K CB 0.037 32.531 32.500 -0.010 0.000 0.718 45 K HN 0.048 nan 8.250 nan 0.000 0.442 46 M N 0.818 120.291 119.600 -0.212 0.000 2.156 46 M HA -0.111 4.369 4.480 -0.001 0.000 0.264 46 M C 1.249 177.381 176.300 -0.280 0.000 1.067 46 M CA 1.457 56.583 55.300 -0.291 0.000 1.131 46 M CB -0.913 31.459 32.600 -0.379 0.000 1.368 46 M HN 0.068 nan 8.290 nan 0.000 0.416 47 D N 1.058 121.245 120.400 -0.355 0.000 2.116 47 D HA -0.175 4.465 4.640 -0.001 0.000 0.193 47 D C 1.545 177.821 176.300 -0.039 0.000 0.998 47 D CA 1.370 55.258 54.000 -0.186 0.000 0.836 47 D CB -0.275 40.421 40.800 -0.173 0.000 0.951 47 D HN 0.306 nan 8.370 nan 0.000 0.449 48 D N -0.188 120.186 120.400 -0.043 0.000 2.144 48 D HA -0.096 4.543 4.640 -0.001 0.000 0.199 48 D C 2.179 178.491 176.300 0.021 0.000 0.984 48 D CA 0.291 54.296 54.000 0.008 0.000 0.834 48 D CB -0.241 40.574 40.800 0.025 0.000 0.955 48 D HN 0.129 nan 8.370 nan 0.000 0.465 49 L N -0.278 120.937 121.223 -0.014 0.000 2.072 49 L HA -0.115 4.225 4.340 -0.001 0.000 0.205 49 L C 2.217 179.100 176.870 0.021 0.000 1.079 49 L CA 1.144 55.989 54.840 0.008 0.000 0.752 49 L CB -0.726 41.236 42.059 -0.161 0.000 0.906 49 L HN 0.054 nan 8.230 nan 0.000 0.436 50 Y N -0.174 120.005 120.300 -0.202 0.000 2.081 50 Y HA -0.362 4.188 4.550 -0.001 0.000 0.280 50 Y C 2.675 178.498 175.900 -0.127 0.000 1.163 50 Y CA 2.207 60.158 58.100 -0.248 0.000 1.135 50 Y CB -0.253 38.023 38.460 -0.307 0.000 0.970 50 Y HN 0.181 nan 8.280 nan 0.000 0.498 51 S N -0.117 115.591 115.700 0.013 0.000 2.356 51 S HA -0.240 4.229 4.470 -0.001 0.000 0.223 51 S C 1.929 176.463 174.600 -0.110 0.000 1.032 51 S CA 1.398 59.572 58.200 -0.043 0.000 1.005 51 S CB -0.485 62.735 63.200 0.034 0.000 0.867 51 S HN 0.594 nan 8.310 nan 0.000 0.449 52 E N 0.107 120.259 120.200 -0.079 0.000 2.085 52 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 52 E C 1.452 177.850 176.600 -0.335 0.000 0.994 52 E CA 1.070 57.371 56.400 -0.166 0.000 0.801 52 E CB -0.117 29.502 29.700 -0.135 0.000 0.743 52 E HN 0.540 nan 8.360 nan 0.000 0.453 53 F N -0.289 119.538 119.950 -0.206 0.000 2.416 53 F HA 0.128 4.655 4.527 -0.001 0.000 0.296 53 F C 2.282 177.907 175.800 -0.293 0.000 1.099 53 F CA 0.865 58.731 58.000 -0.222 0.000 1.427 53 F CB -0.194 38.717 39.000 -0.148 0.000 1.079 53 F HN 0.098 nan 8.300 nan 0.000 0.536 54 G N -0.513 108.127 108.800 -0.265 0.000 2.408 54 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.217 54 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.217 54 G C 1.487 176.271 174.900 -0.192 0.000 1.150 54 G CA 0.947 45.866 45.100 -0.302 0.000 0.776 54 G HN 0.306 nan 8.290 nan 0.000 0.542 55 E N 0.581 120.674 120.200 -0.177 0.000 2.107 55 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 55 E C 2.507 179.011 176.600 -0.160 0.000 0.982 55 E CA 1.016 57.340 56.400 -0.128 0.000 0.809 55 E CB -0.307 29.335 29.700 -0.096 0.000 0.756 55 E HN 0.515 nan 8.360 nan 0.000 0.459 56 Q N -0.330 119.277 119.800 -0.321 0.000 2.061 56 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 56 Q C 2.161 178.015 176.000 -0.243 0.000 0.984 56 Q CA 1.672 57.147 55.803 -0.545 0.000 0.846 56 Q CB -0.340 27.881 28.738 -0.861 0.000 0.902 56 Q HN 0.393 nan 8.270 nan 0.000 0.421 57 M N 1.058 120.556 119.600 -0.169 0.000 2.108 57 M HA -0.203 4.276 4.480 -0.001 0.000 0.261 57 M C 1.359 177.627 176.300 -0.054 0.000 1.066 57 M CA 1.785 57.024 55.300 -0.102 0.000 1.107 57 M CB -0.539 31.980 32.600 -0.135 0.000 1.356 57 M HN 0.097 nan 8.290 nan 0.000 0.406 58 D N -0.257 120.113 120.400 -0.050 0.000 2.144 58 D HA -0.165 4.474 4.640 -0.001 0.000 0.200 58 D C 1.827 178.142 176.300 0.024 0.000 0.978 58 D CA 1.456 55.450 54.000 -0.010 0.000 0.833 58 D CB 0.055 40.848 40.800 -0.012 0.000 0.961 58 D HN 0.479 nan 8.370 nan 0.000 0.470 59 E N -0.817 119.415 120.200 0.052 0.000 2.072 59 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 59 E C 2.180 178.856 176.600 0.126 0.000 0.985 59 E CA 0.631 57.102 56.400 0.118 0.000 0.801 59 E CB 0.143 29.994 29.700 0.250 0.000 0.750 59 E HN 0.102 nan 8.360 nan 0.000 0.452 60 V N 0.767 120.761 119.914 0.132 0.000 2.295 60 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 60 V C 2.219 178.342 176.094 0.048 0.000 1.049 60 V CA 1.910 64.274 62.300 0.106 0.000 1.024 60 V CB -0.597 31.273 31.823 0.078 0.000 0.648 60 V HN 0.384 nan 8.190 nan 0.000 0.447 61 A N -0.601 122.238 122.820 0.032 0.000 1.898 61 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 61 A C 2.144 179.741 177.584 0.021 0.000 1.181 61 A CA 1.798 53.848 52.037 0.023 0.000 0.620 61 A CB -0.451 18.568 19.000 0.030 0.000 0.819 61 A HN 0.618 nan 8.150 nan 0.000 0.442 62 E N -1.078 119.138 120.200 0.027 0.000 2.208 62 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 62 E C 2.222 178.832 176.600 0.017 0.000 0.988 62 E CA 0.908 57.321 56.400 0.021 0.000 0.828 62 E CB -0.052 29.663 29.700 0.024 0.000 0.763 62 E HN 0.442 nan 8.360 nan 0.000 0.478 63 R N 1.024 121.537 120.500 0.023 0.000 2.092 63 R HA -0.114 4.226 4.340 -0.001 0.000 0.231 63 R C 2.100 178.404 176.300 0.006 0.000 1.119 63 R CA 0.785 56.893 56.100 0.013 0.000 0.970 63 R CB -0.587 29.723 30.300 0.017 0.000 0.864 63 R HN 0.159 nan 8.270 nan 0.000 0.440 64 L N -0.165 121.061 121.223 0.004 0.000 2.042 64 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 64 L C 1.673 178.534 176.870 -0.015 0.000 1.076 64 L CA 1.657 56.490 54.840 -0.011 0.000 0.749 64 L CB -0.631 41.409 42.059 -0.031 0.000 0.893 64 L HN 0.227 nan 8.230 nan 0.000 0.432 65 L N -0.172 121.046 121.223 -0.009 0.000 2.046 65 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 65 L C 2.645 179.512 176.870 -0.005 0.000 1.077 65 L CA 1.973 56.809 54.840 -0.007 0.000 0.747 65 L CB -1.907 40.152 42.059 0.001 0.000 0.896 65 L HN 0.424 nan 8.230 nan 0.000 0.432 66 A N -0.381 122.437 122.820 -0.003 0.000 2.066 66 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 66 A C 1.884 179.464 177.584 -0.006 0.000 1.157 66 A CA 1.048 53.083 52.037 -0.003 0.000 0.670 66 A CB -0.579 18.419 19.000 -0.002 0.000 0.804 66 A HN 0.535 nan 8.150 nan 0.000 0.453 67 I N -4.927 115.638 120.570 -0.007 0.000 3.861 67 I HA 0.475 4.644 4.170 -0.001 0.000 0.329 67 I C 0.949 177.060 176.117 -0.010 0.000 1.321 67 I CA 0.587 61.882 61.300 -0.009 0.000 1.126 67 I CB -0.220 37.776 38.000 -0.008 0.000 1.018 67 I HN 0.299 nan 8.210 nan 0.000 0.407 68 G N 1.050 109.843 108.800 -0.011 0.000 2.131 68 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.223 68 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.223 68 G C 0.357 175.246 174.900 -0.018 0.000 0.990 68 G CA -0.220 44.873 45.100 -0.012 0.000 0.671 68 G HN 0.837 nan 8.290 nan 0.000 0.521 69 G N -0.954 107.831 108.800 -0.026 0.000 2.613 69 G HA2 0.654 4.614 3.960 -0.001 0.000 0.303 69 G HA3 0.654 4.614 3.960 -0.001 0.000 0.303 69 G C -0.282 174.588 174.900 -0.051 0.000 1.312 69 G CA 0.231 45.305 45.100 -0.044 0.000 1.036 69 G HN 0.859 nan 8.290 nan 0.000 0.513 70 S N 1.472 117.122 115.700 -0.084 0.000 2.746 70 S HA 0.463 4.933 4.470 -0.001 0.000 0.273 70 S C -2.661 171.860 174.600 -0.133 0.000 1.172 70 S CA -0.557 57.597 58.200 -0.077 0.000 1.116 70 S CB 1.781 64.946 63.200 -0.058 0.000 1.057 70 S HN 0.373 nan 8.310 nan 0.000 0.483 71 P HA 0.142 nan 4.420 nan 0.000 0.268 71 P C -0.451 176.853 177.300 0.006 0.000 1.204 71 P CA -0.105 62.952 63.100 -0.070 0.000 0.768 71 P CB 0.118 31.833 31.700 0.025 0.000 0.842 72 F N 1.227 121.255 119.950 0.130 0.000 2.607 72 F HA 0.043 4.569 4.527 -0.001 0.000 0.374 72 F C 1.449 177.353 175.800 0.174 0.000 1.104 72 F CA 0.591 58.669 58.000 0.129 0.000 1.296 72 F CB 0.190 39.325 39.000 0.225 0.000 1.085 72 F HN 0.313 nan 8.300 nan 0.000 0.584 73 S N -0.114 115.657 115.700 0.118 0.000 2.941 73 S HA 0.283 4.752 4.470 -0.001 0.000 0.248 73 S C -0.454 174.026 174.600 -0.200 0.000 0.962 73 S CA -0.264 57.959 58.200 0.038 0.000 1.092 73 S CB 0.003 63.255 63.200 0.087 0.000 1.113 73 S HN 0.709 nan 8.310 nan 0.000 0.512 74 T N -1.606 112.563 114.554 -0.641 0.000 2.868 74 T HA 0.631 4.980 4.350 -0.001 0.000 0.306 74 T C 0.479 174.597 174.700 -0.969 0.000 1.224 74 T CA -0.837 60.944 62.100 -0.532 0.000 1.012 74 T CB 0.811 69.501 68.868 -0.296 0.000 1.221 74 T HN -0.078 nan 8.240 nan 0.000 0.499 75 L N 1.309 122.280 121.223 -0.420 0.000 2.046 75 L HA 0.080 4.420 4.340 -0.001 0.000 0.208 75 L C 2.786 179.534 176.870 -0.205 0.000 1.077 75 L CA 1.893 56.618 54.840 -0.192 0.000 0.747 75 L CB -0.919 41.145 42.059 0.009 0.000 0.896 75 L HN 0.918 nan 8.230 nan 0.000 0.432 76 K N 0.086 120.369 120.400 -0.194 0.000 2.015 76 K HA -0.280 4.040 4.320 -0.001 0.000 0.216 76 K C 2.007 178.475 176.600 -0.220 0.000 1.052 76 K CA 2.229 58.423 56.287 -0.156 0.000 0.937 76 K CB -0.156 32.269 32.500 -0.126 0.000 0.719 76 K HN 0.370 nan 8.250 nan 0.000 0.446 77 E N -0.543 119.452 120.200 -0.342 0.000 2.110 77 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 77 E C 1.920 178.261 176.600 -0.432 0.000 0.988 77 E CA 1.557 57.692 56.400 -0.441 0.000 0.804 77 E CB -0.163 29.300 29.700 -0.394 0.000 0.745 77 E HN 0.409 nan 8.360 nan 0.000 0.458 78 F N 0.453 120.279 119.950 -0.207 0.000 2.186 78 F HA -0.140 4.386 4.527 -0.001 0.000 0.299 78 F C 2.263 177.964 175.800 -0.165 0.000 1.090 78 F CA 0.201 58.099 58.000 -0.171 0.000 1.307 78 F CB -0.099 38.861 39.000 -0.067 0.000 1.019 78 F HN -0.008 nan 8.300 nan 0.000 0.489 79 L N 0.264 121.505 121.223 0.029 0.000 2.093 79 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 79 L C 2.321 179.159 176.870 -0.054 0.000 1.085 79 L CA 1.322 56.159 54.840 -0.006 0.000 0.755 79 L CB -0.411 41.644 42.059 -0.007 0.000 0.904 79 L HN 0.217 nan 8.230 nan 0.000 0.435 80 E N -0.222 119.909 120.200 -0.115 0.000 2.150 80 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 80 E C 0.914 177.445 176.600 -0.115 0.000 0.985 80 E CA 1.297 57.626 56.400 -0.119 0.000 0.814 80 E CB -0.154 29.453 29.700 -0.155 0.000 0.752 80 E HN 0.586 nan 8.360 nan 0.000 0.466 81 N N -0.111 118.482 118.700 -0.178 0.000 2.184 81 N HA 0.171 4.911 4.740 -0.001 0.000 0.206 81 N C -0.543 174.973 175.510 0.011 0.000 1.151 81 N CA -0.016 52.970 53.050 -0.107 0.000 0.878 81 N CB 1.250 39.525 38.487 -0.352 0.000 1.014 81 N HN 0.034 nan 8.380 nan 0.000 0.512 82 A N 0.251 123.045 122.820 -0.044 0.000 2.310 82 A HA 0.459 4.779 4.320 -0.001 0.000 0.299 82 A C 1.101 178.678 177.584 -0.012 0.000 1.147 82 A CA -0.447 51.529 52.037 -0.103 0.000 0.818 82 A CB 0.518 19.462 19.000 -0.093 0.000 1.096 82 A HN 0.245 nan 8.150 nan 0.000 0.495 83 S N 1.250 116.946 115.700 -0.007 0.000 2.483 83 S HA 0.062 4.531 4.470 -0.001 0.000 0.221 83 S C 0.532 175.126 174.600 -0.010 0.000 1.030 83 S CA 0.394 58.637 58.200 0.072 0.000 0.925 83 S CB -0.544 62.778 63.200 0.202 0.000 0.795 83 S HN 0.505 nan 8.310 nan 0.000 0.511 84 V N 3.552 123.422 119.914 -0.074 0.000 2.617 84 V HA 0.098 4.218 4.120 -0.001 0.000 0.304 84 V C 0.479 176.547 176.094 -0.043 0.000 1.040 84 V CA 0.351 62.602 62.300 -0.082 0.000 1.149 84 V CB 0.170 31.921 31.823 -0.120 0.000 0.914 84 V HN 0.451 nan 8.190 nan 0.000 0.487 85 E N 4.356 124.536 120.200 -0.033 0.000 2.266 85 E HA 0.400 4.750 4.350 -0.001 0.000 0.277 85 E C -0.195 176.399 176.600 -0.010 0.000 1.018 85 E CA -0.337 56.053 56.400 -0.017 0.000 0.840 85 E CB 1.850 31.540 29.700 -0.017 0.000 1.082 85 E HN 0.898 nan 8.360 nan 0.000 0.395 86 E N 0.384 120.582 120.200 -0.003 0.000 2.299 86 E HA 0.823 5.172 4.350 -0.001 0.000 0.265 86 E C -1.336 175.267 176.600 0.004 0.000 0.911 86 E CA -1.250 55.153 56.400 0.005 0.000 0.789 86 E CB 1.944 31.653 29.700 0.015 0.000 1.246 86 E HN 0.354 nan 8.360 nan 0.000 0.427 87 A N 1.654 124.479 122.820 0.008 0.000 2.574 87 A HA 0.616 4.936 4.320 -0.001 0.000 0.297 87 A C -2.783 174.807 177.584 0.011 0.000 1.062 87 A CA -1.481 50.556 52.037 0.001 0.000 0.686 87 A CB 0.957 19.945 19.000 -0.021 0.000 1.285 87 A HN 0.546 nan 8.150 nan 0.000 0.403 88 P HA 0.217 nan 4.420 nan 0.000 0.269 88 P C -1.110 176.178 177.300 -0.019 0.000 1.209 88 P CA 0.277 63.389 63.100 0.020 0.000 0.776 88 P CB 0.130 31.838 31.700 0.014 0.000 0.876 89 Y N 2.180 122.365 120.300 -0.191 0.000 2.436 89 Y HA 0.205 4.754 4.550 -0.001 0.000 0.343 89 Y C 1.336 177.074 175.900 -0.271 0.000 1.008 89 Y CA 0.748 58.636 58.100 -0.352 0.000 1.241 89 Y CB 0.470 38.407 38.460 -0.873 0.000 1.153 89 Y HN 0.525 nan 8.280 nan 0.000 0.521 90 T N 1.202 115.516 114.554 -0.400 0.000 3.429 90 T HA 0.241 4.591 4.350 -0.001 0.000 0.212 90 T C 0.203 174.714 174.700 -0.315 0.000 0.980 90 T CA -0.431 61.531 62.100 -0.230 0.000 1.201 90 T CB -0.183 68.598 68.868 -0.145 0.000 1.289 90 T HN 0.307 nan 8.240 nan 0.000 0.346 91 K N 3.694 123.886 120.400 -0.346 0.000 2.401 91 K HA 0.280 4.600 4.320 -0.001 0.000 0.278 91 K C -2.351 173.999 176.600 -0.416 0.000 1.018 91 K CA -1.803 54.318 56.287 -0.277 0.000 0.981 91 K CB 0.403 32.782 32.500 -0.202 0.000 0.933 91 K HN 0.322 nan 8.250 nan 0.000 0.477 92 P HA 0.001 nan 4.420 nan 0.000 0.265 92 P C -0.915 176.338 177.300 -0.079 0.000 1.187 92 P CA 0.171 63.236 63.100 -0.058 0.000 0.766 92 P CB 0.709 32.434 31.700 0.041 0.000 0.820 93 K N 0.715 121.158 120.400 0.071 0.000 2.395 93 K HA 0.546 4.866 4.320 -0.001 0.000 0.247 93 K C -0.190 176.489 176.600 0.133 0.000 0.973 93 K CA -0.559 55.769 56.287 0.069 0.000 0.828 93 K CB 1.430 33.987 32.500 0.095 0.000 1.272 93 K HN 0.250 nan 8.250 nan 0.000 0.439 94 T N 1.914 116.523 114.554 0.092 0.000 2.899 94 T HA 0.101 4.451 4.350 -0.001 0.000 0.284 94 T C 1.123 175.895 174.700 0.120 0.000 1.004 94 T CA -0.407 61.749 62.100 0.093 0.000 1.043 94 T CB 0.736 69.642 68.868 0.064 0.000 1.013 94 T HN 0.597 nan 8.240 nan 0.000 0.518 95 M N 1.495 121.173 119.600 0.130 0.000 2.086 95 M HA -0.070 4.410 4.480 -0.001 0.000 0.261 95 M C 1.409 177.819 176.300 0.184 0.000 1.067 95 M CA 1.897 57.294 55.300 0.161 0.000 1.116 95 M CB -0.668 32.052 32.600 0.200 0.000 1.348 95 M HN 0.577 nan 8.290 nan 0.000 0.407 96 D N -0.409 120.098 120.400 0.177 0.000 2.123 96 D HA -0.196 4.443 4.640 -0.001 0.000 0.196 96 D C 2.034 178.406 176.300 0.119 0.000 0.992 96 D CA 1.489 55.592 54.000 0.171 0.000 0.833 96 D CB -0.237 40.629 40.800 0.110 0.000 0.954 96 D HN 0.563 nan 8.370 nan 0.000 0.455 97 Q N -0.288 119.564 119.800 0.087 0.000 2.079 97 Q HA -0.047 4.293 4.340 -0.001 0.000 0.200 97 Q C 2.356 178.390 176.000 0.056 0.000 0.974 97 Q CA 0.663 56.502 55.803 0.060 0.000 0.840 97 Q CB -0.081 28.683 28.738 0.042 0.000 0.898 97 Q HN 0.330 nan 8.270 nan 0.000 0.430 98 L N -0.172 121.096 121.223 0.074 0.000 2.083 98 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 98 L C 2.384 179.258 176.870 0.007 0.000 1.083 98 L CA 0.646 55.518 54.840 0.055 0.000 0.752 98 L CB -0.276 41.830 42.059 0.079 0.000 0.899 98 L HN 0.332 nan 8.230 nan 0.000 0.433 99 M N -0.810 118.809 119.600 0.032 0.000 2.254 99 M HA -0.167 4.313 4.480 -0.001 0.000 0.265 99 M C 2.068 178.371 176.300 0.004 0.000 1.066 99 M CA 1.432 56.733 55.300 0.000 0.000 1.123 99 M CB -0.771 31.906 32.600 0.129 0.000 1.388 99 M HN 0.178 nan 8.290 nan 0.000 0.425 100 E N 0.173 120.397 120.200 0.041 0.000 2.152 100 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 100 E C 1.553 178.149 176.600 -0.006 0.000 0.983 100 E CA 1.043 57.460 56.400 0.030 0.000 0.818 100 E CB 0.100 29.825 29.700 0.041 0.000 0.758 100 E HN 0.340 nan 8.360 nan 0.000 0.467 101 D N -0.155 120.237 120.400 -0.013 0.000 2.097 101 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 101 D C 1.873 178.142 176.300 -0.053 0.000 0.984 101 D CA 0.568 54.552 54.000 -0.027 0.000 0.826 101 D CB -0.095 40.697 40.800 -0.013 0.000 0.973 101 D HN 0.130 nan 8.370 nan 0.000 0.460 102 L N 0.281 121.451 121.223 -0.088 0.000 2.013 102 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 102 L C 2.264 179.040 176.870 -0.157 0.000 1.073 102 L CA 1.362 56.120 54.840 -0.137 0.000 0.753 102 L CB -0.666 41.196 42.059 -0.328 0.000 0.890 102 L HN 0.043 nan 8.230 nan 0.000 0.432 103 V N 0.165 119.998 119.914 -0.134 0.000 2.358 103 V HA -0.183 3.936 4.120 -0.001 0.000 0.246 103 V C 2.731 178.779 176.094 -0.076 0.000 1.047 103 V CA 1.683 63.934 62.300 -0.081 0.000 1.035 103 V CB -0.943 30.888 31.823 0.013 0.000 0.658 103 V HN 0.646 nan 8.190 nan 0.000 0.452 104 G N -0.945 107.815 108.800 -0.067 0.000 2.422 104 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 104 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 104 G C 1.676 176.499 174.900 -0.128 0.000 1.146 104 G CA 1.510 46.568 45.100 -0.070 0.000 0.769 104 G HN 0.471 nan 8.290 nan 0.000 0.547 105 T N 1.159 115.605 114.554 -0.180 0.000 2.857 105 T HA 0.041 4.391 4.350 -0.001 0.000 0.266 105 T C 2.411 176.817 174.700 -0.489 0.000 1.048 105 T CA 0.574 62.483 62.100 -0.319 0.000 1.139 105 T CB -0.113 68.564 68.868 -0.319 0.000 0.874 105 T HN 0.153 nan 8.240 nan 0.000 0.455 106 L N 0.533 121.505 121.223 -0.419 0.000 2.056 106 L HA -0.067 4.273 4.340 -0.001 0.000 0.207 106 L C 2.692 179.435 176.870 -0.212 0.000 1.078 106 L CA 1.355 55.976 54.840 -0.364 0.000 0.749 106 L CB -0.489 41.461 42.059 -0.181 0.000 0.901 106 L HN 0.282 nan 8.230 nan 0.000 0.433 107 E N 0.296 120.416 120.200 -0.132 0.000 2.058 107 E HA -0.286 4.064 4.350 -0.001 0.000 0.194 107 E C 2.229 178.777 176.600 -0.087 0.000 0.997 107 E CA 1.441 57.798 56.400 -0.071 0.000 0.801 107 E CB -0.183 29.495 29.700 -0.037 0.000 0.746 107 E HN 0.389 nan 8.360 nan 0.000 0.450 108 L N 0.644 121.795 121.223 -0.121 0.000 2.046 108 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 108 L C 2.085 178.888 176.870 -0.111 0.000 1.077 108 L CA 1.230 56.013 54.840 -0.096 0.000 0.747 108 L CB -0.052 41.943 42.059 -0.107 0.000 0.896 108 L HN 0.154 nan 8.230 nan 0.000 0.432 109 L N -0.443 120.636 121.223 -0.241 0.000 2.156 109 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 109 L C 2.828 179.505 176.870 -0.323 0.000 1.095 109 L CA 1.058 55.696 54.840 -0.337 0.000 0.770 109 L CB -0.587 41.129 42.059 -0.571 0.000 0.914 109 L HN 0.320 nan 8.230 nan 0.000 0.439 110 R N 0.398 120.780 120.500 -0.197 0.000 2.081 110 R HA -0.181 4.159 4.340 -0.001 0.000 0.235 110 R C 1.694 178.020 176.300 0.044 0.000 1.131 110 R CA 1.963 58.023 56.100 -0.067 0.000 0.960 110 R CB -0.130 30.159 30.300 -0.019 0.000 0.856 110 R HN 0.295 nan 8.270 nan 0.000 0.436 111 D N 0.343 120.764 120.400 0.035 0.000 2.123 111 D HA -0.117 4.523 4.640 -0.001 0.000 0.200 111 D C 1.798 178.183 176.300 0.141 0.000 0.976 111 D CA 1.165 55.208 54.000 0.072 0.000 0.831 111 D CB -0.095 40.732 40.800 0.045 0.000 0.974 111 D HN 0.416 nan 8.370 nan 0.000 0.469 112 E N -0.275 120.043 120.200 0.198 0.000 2.047 112 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 112 E C 2.040 178.997 176.600 0.595 0.000 0.987 112 E CA 0.572 57.200 56.400 0.380 0.000 0.799 112 E CB -0.170 29.773 29.700 0.404 0.000 0.752 112 E HN 0.308 nan 8.360 nan 0.000 0.449 113 Y N 1.451 121.962 120.300 0.352 0.000 2.241 113 Y HA -0.202 4.348 4.550 -0.001 0.000 0.286 113 Y C 2.281 178.231 175.900 0.082 0.000 1.166 113 Y CA 0.746 59.038 58.100 0.321 0.000 1.203 113 Y CB -0.421 38.202 38.460 0.272 0.000 0.977 113 Y HN -0.097 nan 8.280 nan 0.000 0.529 114 K N 0.794 121.325 120.400 0.218 0.000 2.002 114 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 114 K C 1.951 178.549 176.600 -0.004 0.000 1.048 114 K CA 1.524 57.862 56.287 0.085 0.000 0.930 114 K CB -0.531 32.013 32.500 0.073 0.000 0.714 114 K HN 0.474 nan 8.250 nan 0.000 0.438 115 Q N -1.079 118.721 119.800 0.000 0.000 2.135 115 Q HA -0.112 4.228 4.340 -0.001 0.000 0.204 115 Q C 2.042 177.847 176.000 -0.324 0.000 0.981 115 Q CA 1.544 57.296 55.803 -0.085 0.000 0.856 115 Q CB -0.308 28.436 28.738 0.010 0.000 0.902 115 Q HN 0.462 nan 8.270 nan 0.000 0.425 116 G N 0.755 109.169 108.800 -0.643 0.000 2.408 116 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 116 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 116 G C 1.386 175.938 174.900 -0.579 0.000 1.150 116 G CA 0.513 44.796 45.100 -1.362 0.000 0.776 116 G HN 0.210 nan 8.290 nan 0.000 0.542 117 I N 1.207 121.599 120.570 -0.295 0.000 2.202 117 I HA -0.152 4.018 4.170 -0.001 0.000 0.242 117 I C 2.882 178.913 176.117 -0.143 0.000 1.091 117 I CA 1.641 62.843 61.300 -0.163 0.000 1.368 117 I CB -0.178 37.782 38.000 -0.066 0.000 1.058 117 I HN 0.380 nan 8.210 nan 0.000 0.410 118 E N 0.756 120.878 120.200 -0.130 0.000 2.106 118 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 118 E C 2.292 178.826 176.600 -0.110 0.000 0.984 118 E CA 0.941 57.284 56.400 -0.096 0.000 0.806 118 E CB -0.413 29.246 29.700 -0.069 0.000 0.750 118 E HN 0.485 nan 8.360 nan 0.000 0.458 119 L N 1.895 123.022 121.223 -0.160 0.000 2.046 119 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 119 L C 2.521 179.318 176.870 -0.121 0.000 1.077 119 L CA 2.044 56.798 54.840 -0.144 0.000 0.747 119 L CB -0.502 41.431 42.059 -0.209 0.000 0.896 119 L HN 0.343 nan 8.230 nan 0.000 0.432 120 T N -4.631 109.834 114.554 -0.148 0.000 2.942 120 T HA -0.180 4.169 4.350 -0.001 0.000 0.265 120 T C 1.458 176.111 174.700 -0.078 0.000 1.062 120 T CA 1.015 63.052 62.100 -0.105 0.000 1.139 120 T CB -0.366 68.433 68.868 -0.115 0.000 0.883 120 T HN 0.323 nan 8.240 nan 0.000 0.468 121 D N 1.557 121.909 120.400 -0.080 0.000 2.123 121 D HA -0.109 4.531 4.640 -0.001 0.000 0.196 121 D C 2.191 178.462 176.300 -0.049 0.000 0.992 121 D CA 1.080 55.044 54.000 -0.060 0.000 0.833 121 D CB -0.053 40.713 40.800 -0.058 0.000 0.954 121 D HN 0.328 nan 8.370 nan 0.000 0.455 122 K N 0.055 120.425 120.400 -0.051 0.000 2.103 122 K HA -0.069 4.251 4.320 -0.001 0.000 0.204 122 K C 1.734 178.314 176.600 -0.034 0.000 1.052 122 K CA 0.960 57.224 56.287 -0.039 0.000 0.945 122 K CB -0.093 32.385 32.500 -0.038 0.000 0.722 122 K HN 0.446 nan 8.250 nan 0.000 0.443 123 E N 0.074 120.251 120.200 -0.037 0.000 2.502 123 E HA 0.031 4.380 4.350 -0.001 0.000 0.194 123 E C 0.770 177.353 176.600 -0.028 0.000 1.062 123 E CA 0.337 56.719 56.400 -0.029 0.000 0.867 123 E CB 0.095 29.779 29.700 -0.026 0.000 0.888 123 E HN 0.411 nan 8.360 nan 0.000 0.510 124 G N 3.026 111.806 108.800 -0.032 0.000 2.179 124 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.257 124 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.257 124 G C -0.168 174.713 174.900 -0.031 0.000 1.010 124 G CA 0.464 45.546 45.100 -0.030 0.000 0.736 124 G HN 0.331 nan 8.290 nan 0.000 0.513 125 D N 0.620 120.999 120.400 -0.035 0.000 2.453 125 D HA 0.296 4.936 4.640 -0.001 0.000 0.223 125 D C 1.272 177.546 176.300 -0.044 0.000 1.183 125 D CA -0.373 53.606 54.000 -0.035 0.000 0.933 125 D CB 0.092 40.873 40.800 -0.032 0.000 1.038 125 D HN 0.322 nan 8.370 nan 0.000 0.513 126 D N 2.519 122.895 120.400 -0.041 0.000 2.149 126 D HA -0.106 4.533 4.640 -0.001 0.000 0.201 126 D C 2.011 178.278 176.300 -0.055 0.000 0.972 126 D CA 0.649 54.621 54.000 -0.046 0.000 0.835 126 D CB 0.518 41.295 40.800 -0.039 0.000 0.966 126 D HN 0.289 nan 8.370 nan 0.000 0.476 127 V N 1.522 121.406 119.914 -0.051 0.000 2.295 127 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 127 V C 2.587 178.633 176.094 -0.079 0.000 1.049 127 V CA 1.833 64.097 62.300 -0.060 0.000 1.024 127 V CB -0.826 30.970 31.823 -0.046 0.000 0.648 127 V HN 0.201 nan 8.190 nan 0.000 0.447 128 T N 0.060 114.573 114.554 -0.068 0.000 2.821 128 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 128 T C 1.943 176.579 174.700 -0.106 0.000 1.046 128 T CA 1.526 63.580 62.100 -0.075 0.000 1.139 128 T CB -0.468 68.375 68.868 -0.040 0.000 0.871 128 T HN 0.547 nan 8.240 nan 0.000 0.454 129 N N 1.343 119.986 118.700 -0.096 0.000 2.104 129 N HA -0.187 4.553 4.740 -0.001 0.000 0.190 129 N C 1.698 177.139 175.510 -0.115 0.000 1.024 129 N CA 1.912 54.900 53.050 -0.104 0.000 0.853 129 N CB -0.240 38.197 38.487 -0.083 0.000 1.008 129 N HN 0.423 nan 8.380 nan 0.000 0.424 130 D N 0.128 120.459 120.400 -0.114 0.000 2.117 130 D HA -0.119 4.521 4.640 -0.001 0.000 0.198 130 D C 2.382 178.561 176.300 -0.200 0.000 0.982 130 D CA 0.863 54.789 54.000 -0.124 0.000 0.828 130 D CB -0.066 40.674 40.800 -0.099 0.000 0.967 130 D HN 0.263 nan 8.370 nan 0.000 0.464 131 M N -0.322 119.122 119.600 -0.261 0.000 2.080 131 M HA -0.169 4.311 4.480 -0.001 0.000 0.260 131 M C 1.481 177.354 176.300 -0.712 0.000 1.068 131 M CA 1.184 56.187 55.300 -0.494 0.000 1.109 131 M CB -0.040 32.329 32.600 -0.386 0.000 1.342 131 M HN 0.152 nan 8.290 nan 0.000 0.405 132 L N 0.584 121.575 121.223 -0.385 0.000 2.093 132 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 132 L C 2.162 179.000 176.870 -0.053 0.000 1.085 132 L CA 1.633 56.335 54.840 -0.231 0.000 0.755 132 L CB -0.858 41.109 42.059 -0.153 0.000 0.904 132 L HN 0.375 nan 8.230 nan 0.000 0.435 133 I N -1.024 119.492 120.570 -0.089 0.000 2.202 133 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 133 I C 2.522 178.639 176.117 -0.001 0.000 1.091 133 I CA 1.154 62.444 61.300 -0.017 0.000 1.368 133 I CB -0.482 37.493 38.000 -0.042 0.000 1.058 133 I HN 0.209 nan 8.210 nan 0.000 0.410 134 A N 0.705 123.463 122.820 -0.104 0.000 1.933 134 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 134 A C 2.209 179.870 177.584 0.129 0.000 1.175 134 A CA 1.465 53.474 52.037 -0.048 0.000 0.628 134 A CB -1.020 17.901 19.000 -0.131 0.000 0.814 134 A HN 0.413 nan 8.150 nan 0.000 0.444 135 F N -0.310 119.709 119.950 0.114 0.000 2.206 135 F HA -0.111 4.416 4.527 -0.001 0.000 0.298 135 F C 2.386 178.313 175.800 0.211 0.000 1.090 135 F CA 1.228 59.338 58.000 0.182 0.000 1.323 135 F CB -0.031 39.190 39.000 0.368 0.000 1.028 135 F HN 0.216 nan 8.300 nan 0.000 0.492 136 K N 1.286 121.950 120.400 0.440 0.000 2.097 136 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 136 K C 2.177 178.884 176.600 0.179 0.000 1.050 136 K CA 1.111 57.567 56.287 0.282 0.000 0.938 136 K CB -0.245 32.408 32.500 0.256 0.000 0.718 136 K HN 0.140 nan 8.250 nan 0.000 0.442 137 A N 0.728 123.639 122.820 0.151 0.000 1.873 137 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 137 A C 2.257 179.894 177.584 0.089 0.000 1.193 137 A CA 2.363 54.458 52.037 0.097 0.000 0.629 137 A CB -1.230 17.810 19.000 0.068 0.000 0.826 137 A HN 0.505 nan 8.150 nan 0.000 0.447 138 S N -0.524 115.238 115.700 0.104 0.000 2.368 138 S HA -0.117 4.353 4.470 -0.001 0.000 0.225 138 S C 1.925 176.566 174.600 0.068 0.000 1.030 138 S CA 1.440 59.659 58.200 0.031 0.000 0.999 138 S CB -0.563 62.662 63.200 0.043 0.000 0.844 138 S HN 0.467 nan 8.310 nan 0.000 0.459 139 I N 1.450 122.143 120.570 0.205 0.000 2.286 139 I HA -0.146 4.024 4.170 -0.001 0.000 0.248 139 I C 2.134 178.376 176.117 0.207 0.000 1.115 139 I CA 1.326 62.793 61.300 0.278 0.000 1.392 139 I CB -0.400 37.709 38.000 0.183 0.000 1.065 139 I HN 0.278 nan 8.210 nan 0.000 0.418 140 D N 0.825 121.314 120.400 0.150 0.000 2.117 140 D HA -0.192 4.447 4.640 -0.001 0.000 0.198 140 D C 2.088 178.502 176.300 0.191 0.000 0.982 140 D CA 1.152 55.237 54.000 0.142 0.000 0.828 140 D CB -0.106 40.754 40.800 0.099 0.000 0.967 140 D HN 0.244 nan 8.370 nan 0.000 0.464 141 K N -0.071 120.424 120.400 0.158 0.000 2.002 141 K HA -0.164 4.156 4.320 -0.001 0.000 0.209 141 K C 2.080 178.821 176.600 0.234 0.000 1.048 141 K CA 1.120 57.537 56.287 0.217 0.000 0.930 141 K CB 0.017 32.563 32.500 0.077 0.000 0.714 141 K HN 0.194 nan 8.250 nan 0.000 0.438 142 H N 0.215 119.454 119.070 0.282 0.000 2.422 142 H HA -0.116 4.440 4.556 -0.001 0.000 0.298 142 H C 2.193 177.748 175.328 0.378 0.000 1.098 142 H CA 1.525 57.778 56.048 0.342 0.000 1.315 142 H CB -0.168 29.861 29.762 0.445 0.000 1.382 142 H HN 0.246 nan 8.280 nan 0.000 0.523 143 I N -0.269 120.536 120.570 0.392 0.000 2.286 143 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 143 I C 2.625 178.934 176.117 0.320 0.000 1.104 143 I CA 0.890 62.377 61.300 0.312 0.000 1.397 143 I CB -0.216 37.908 38.000 0.207 0.000 1.072 143 I HN 0.247 nan 8.210 nan 0.000 0.417 144 W N 1.750 123.130 121.300 0.134 0.000 2.317 144 W HA -0.283 4.377 4.660 -0.000 0.000 0.318 144 W C 2.269 178.845 176.519 0.096 0.000 1.227 144 W CA 1.759 59.160 57.345 0.093 0.000 1.269 144 W CB -0.546 28.947 29.460 0.056 0.000 1.155 144 W HN 0.029 nan 8.180 nan 0.000 0.484 145 M N -0.987 118.416 119.600 -0.328 0.000 2.099 145 M HA -0.128 4.352 4.480 -0.001 0.000 0.262 145 M C 2.180 178.261 176.300 -0.365 0.000 1.067 145 M CA 1.787 56.666 55.300 -0.703 0.000 1.124 145 M CB -1.002 31.201 32.600 -0.661 0.000 1.353 145 M HN -0.054 nan 8.290 nan 0.000 0.410 146 F N 0.514 120.441 119.950 -0.037 0.000 2.206 146 F HA -0.088 4.439 4.527 -0.001 0.000 0.298 146 F C 2.498 178.364 175.800 0.110 0.000 1.090 146 F CA 0.874 58.895 58.000 0.034 0.000 1.323 146 F CB -0.313 38.690 39.000 0.005 0.000 1.028 146 F HN -0.044 nan 8.300 nan 0.000 0.492 147 K N 0.522 121.072 120.400 0.251 0.000 2.032 147 K HA -0.165 4.155 4.320 -0.001 0.000 0.209 147 K C 2.322 179.003 176.600 0.135 0.000 1.048 147 K CA 1.400 57.799 56.287 0.187 0.000 0.927 147 K CB -0.938 31.669 32.500 0.178 0.000 0.712 147 K HN 0.262 nan 8.250 nan 0.000 0.441 148 A N 0.864 123.720 122.820 0.060 0.000 1.933 148 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 148 A C 2.078 179.672 177.584 0.018 0.000 1.175 148 A CA 1.342 53.384 52.037 0.007 0.000 0.628 148 A CB -0.790 18.132 19.000 -0.130 0.000 0.814 148 A HN 0.367 nan 8.150 nan 0.000 0.444 149 F N 0.427 120.318 119.950 -0.098 0.000 2.192 149 F HA -0.132 4.395 4.527 -0.001 0.000 0.301 149 F C 1.539 177.346 175.800 0.010 0.000 1.079 149 F CA 1.664 59.630 58.000 -0.056 0.000 1.303 149 F CB -0.095 38.870 39.000 -0.059 0.000 1.024 149 F HN 0.132 nan 8.300 nan 0.000 0.494 150 L N -0.093 121.194 121.223 0.107 0.000 2.591 150 L HA 0.234 4.574 4.340 -0.001 0.000 0.228 150 L C 1.544 178.400 176.870 -0.024 0.000 1.133 150 L CA 0.589 55.451 54.840 0.037 0.000 0.880 150 L CB -0.728 41.431 42.059 0.166 0.000 1.033 150 L HN 0.416 nan 8.230 nan 0.000 0.450 151 G N 0.480 109.262 108.800 -0.030 0.000 2.142 151 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.225 151 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.225 151 G C 0.022 174.935 174.900 0.023 0.000 1.015 151 G CA -0.142 44.947 45.100 -0.019 0.000 0.716 151 G HN 0.322 nan 8.290 nan 0.000 0.508 152 K N -0.514 119.917 120.400 0.052 0.000 2.400 152 K HA 0.832 5.152 4.320 -0.001 0.000 0.246 152 K C 0.349 177.010 176.600 0.102 0.000 0.995 152 K CA -0.347 55.982 56.287 0.070 0.000 0.840 152 K CB 2.031 34.576 32.500 0.075 0.000 1.293 152 K HN 0.686 nan 8.250 nan 0.000 0.445 153 A N 1.461 124.342 122.820 0.102 0.000 2.346 153 A HA 0.280 4.600 4.320 -0.001 0.000 0.252 153 A C -1.643 176.030 177.584 0.148 0.000 1.089 153 A CA -0.953 51.162 52.037 0.129 0.000 0.797 153 A CB -0.341 18.713 19.000 0.091 0.000 1.047 153 A HN 0.438 nan 8.150 nan 0.000 0.494 154 P HA -0.065 nan 4.420 nan 0.000 0.217 154 P C 0.660 178.037 177.300 0.129 0.000 1.150 154 P CA 1.188 64.406 63.100 0.197 0.000 0.832 154 P CB 0.069 31.898 31.700 0.216 0.000 0.787 155 L N -1.323 119.957 121.223 0.095 0.000 2.769 155 L HA 0.223 4.562 4.340 -0.001 0.000 0.240 155 L C 1.294 178.197 176.870 0.055 0.000 1.163 155 L CA -0.390 54.491 54.840 0.068 0.000 0.962 155 L CB -0.337 41.753 42.059 0.052 0.000 1.258 155 L HN 0.103 nan 8.230 nan 0.000 0.513 156 E N 0.000 120.236 120.200 0.061 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 156 E CA 0.000 56.429 56.400 0.048 0.000 0.976 156 E CB 0.000 29.730 29.700 0.049 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440