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_C 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 0.000 176.119 176.094 0.042 0.000 1.182 7 V CA 0.000 62.333 62.300 0.054 0.000 1.235 7 V CB 0.000 31.871 31.823 0.081 0.000 1.184 8 D N 1.358 121.788 120.400 0.050 0.000 2.506 8 D HA 0.600 5.245 4.640 0.008 0.000 0.254 8 D C 1.008 177.345 176.300 0.063 0.000 1.089 8 D CA 0.173 54.194 54.000 0.033 0.000 1.050 8 D CB 1.221 42.033 40.800 0.020 0.000 1.221 8 D HN 0.425 nan 8.370 nan 0.000 0.589 9 T N -0.580 113.996 114.554 0.037 0.000 2.699 9 T HA -0.164 4.191 4.350 0.008 0.000 0.268 9 T C 1.491 176.253 174.700 0.104 0.000 1.036 9 T CA 1.618 63.756 62.100 0.063 0.000 1.147 9 T CB -0.256 68.620 68.868 0.012 0.000 0.862 9 T HN 0.364 nan 8.240 nan 0.000 0.446 10 K N 0.753 121.185 120.400 0.053 0.000 2.026 10 K HA -0.103 4.222 4.320 0.008 0.000 0.208 10 K C 2.450 179.067 176.600 0.028 0.000 1.048 10 K CA 1.423 57.724 56.287 0.024 0.000 0.929 10 K CB -0.110 32.387 32.500 -0.005 0.000 0.713 10 K HN 0.439 nan 8.250 nan 0.000 0.439 11 E N -0.162 120.072 120.200 0.057 0.000 2.150 11 E HA -0.168 4.187 4.350 0.008 0.000 0.193 11 E C 1.787 178.461 176.600 0.122 0.000 0.985 11 E CA 0.682 57.125 56.400 0.071 0.000 0.814 11 E CB -0.086 29.667 29.700 0.089 0.000 0.752 11 E HN 0.224 nan 8.360 nan 0.000 0.466 12 F N 1.205 121.175 119.950 0.034 0.000 2.102 12 F HA -0.219 4.313 4.527 0.008 0.000 0.298 12 F C 1.938 177.781 175.800 0.072 0.000 1.105 12 F CA 1.006 59.034 58.000 0.048 0.000 1.239 12 F CB -0.094 38.903 39.000 -0.004 0.000 0.991 12 F HN -0.025 nan 8.300 nan 0.000 0.474 13 L N 0.922 122.162 121.223 0.029 0.000 2.046 13 L HA -0.215 4.130 4.340 0.008 0.000 0.208 13 L C 2.214 179.034 176.870 -0.084 0.000 1.077 13 L CA 1.541 56.355 54.840 -0.044 0.000 0.747 13 L CB -1.665 40.425 42.059 0.052 0.000 0.896 13 L HN 0.203 nan 8.230 nan 0.000 0.432 14 N N -1.296 117.366 118.700 -0.065 0.000 2.166 14 N HA -0.235 4.510 4.740 0.008 0.000 0.186 14 N C 2.023 177.621 175.510 0.146 0.000 1.019 14 N CA 1.065 54.060 53.050 -0.092 0.000 0.856 14 N CB -0.208 38.050 38.487 -0.382 0.000 0.993 14 N HN 0.461 nan 8.380 nan 0.000 0.426 15 H N 0.148 119.242 119.070 0.039 0.000 2.421 15 H HA -0.031 4.530 4.556 0.008 0.000 0.298 15 H C 0.969 176.269 175.328 -0.048 0.000 1.087 15 H CA 1.189 57.272 56.048 0.058 0.000 1.330 15 H CB 0.517 30.251 29.762 -0.047 0.000 1.388 15 H HN 0.262 nan 8.280 nan 0.000 0.526 16 Q N 0.181 119.895 119.800 -0.142 0.000 2.269 16 Q HA -0.022 4.323 4.340 0.008 0.000 0.201 16 Q C 2.719 178.689 176.000 -0.050 0.000 0.946 16 Q CA 0.394 56.132 55.803 -0.109 0.000 0.877 16 Q CB -0.275 28.374 28.738 -0.148 0.000 0.963 16 Q HN 0.330 nan 8.270 nan 0.000 0.472 17 V N 1.610 121.512 119.914 -0.020 0.000 2.282 17 V HA -0.301 3.824 4.120 0.008 0.000 0.249 17 V C 2.385 178.386 176.094 -0.154 0.000 1.057 17 V CA 2.090 64.374 62.300 -0.026 0.000 1.032 17 V CB -1.128 30.748 31.823 0.089 0.000 0.645 17 V HN 0.343 nan 8.190 nan 0.000 0.447 18 A N -0.010 122.799 122.820 -0.018 0.000 1.898 18 A HA -0.218 4.107 4.320 0.008 0.000 0.216 18 A C 2.080 179.538 177.584 -0.211 0.000 1.181 18 A CA 1.990 53.960 52.037 -0.112 0.000 0.620 18 A CB -0.705 18.305 19.000 0.017 0.000 0.819 18 A HN 0.572 nan 8.150 nan 0.000 0.442 19 N N 0.017 118.595 118.700 -0.203 0.000 2.043 19 N HA -0.129 4.616 4.740 0.008 0.000 0.193 19 N C 1.475 176.940 175.510 -0.075 0.000 1.037 19 N CA 1.271 54.233 53.050 -0.147 0.000 0.851 19 N CB -0.479 37.943 38.487 -0.109 0.000 1.027 19 N HN 0.272 nan 8.380 nan 0.000 0.422 20 L N 1.689 122.879 121.223 -0.055 0.000 2.083 20 L HA -0.049 4.296 4.340 0.008 0.000 0.209 20 L C 1.824 178.636 176.870 -0.097 0.000 1.083 20 L CA 1.314 56.162 54.840 0.013 0.000 0.752 20 L CB -1.252 40.822 42.059 0.024 0.000 0.899 20 L HN 0.278 nan 8.230 nan 0.000 0.433 21 N N -0.622 117.909 118.700 -0.281 0.000 2.188 21 N HA -0.108 4.637 4.740 0.008 0.000 0.184 21 N C 1.811 177.224 175.510 -0.162 0.000 1.018 21 N CA 1.209 54.040 53.050 -0.364 0.000 0.858 21 N CB 0.290 38.199 38.487 -0.964 0.000 0.989 21 N HN 0.195 nan 8.380 nan 0.000 0.426 22 V N 0.974 120.828 119.914 -0.101 0.000 2.453 22 V HA -0.158 3.967 4.120 0.008 0.000 0.247 22 V C 2.021 178.134 176.094 0.032 0.000 1.048 22 V CA 1.039 63.332 62.300 -0.012 0.000 1.049 22 V CB -0.652 31.168 31.823 -0.005 0.000 0.672 22 V HN 0.166 nan 8.190 nan 0.000 0.457 23 F N 1.423 121.277 119.950 -0.160 0.000 2.186 23 F HA -0.134 4.399 4.527 0.009 0.000 0.299 23 F C 2.410 178.084 175.800 -0.210 0.000 1.090 23 F CA 2.067 59.943 58.000 -0.208 0.000 1.307 23 F CB -0.829 38.011 39.000 -0.267 0.000 1.019 23 F HN 0.082 nan 8.300 nan 0.000 0.489 24 T N -0.152 114.250 114.554 -0.253 0.000 2.777 24 T HA -0.091 4.264 4.350 0.008 0.000 0.266 24 T C 2.237 176.845 174.700 -0.154 0.000 1.040 24 T CA 1.468 63.367 62.100 -0.335 0.000 1.141 24 T CB -0.406 68.279 68.868 -0.305 0.000 0.868 24 T HN 0.080 nan 8.240 nan 0.000 0.444 25 V N 1.488 121.362 119.914 -0.068 0.000 2.515 25 V HA -0.103 4.022 4.120 0.008 0.000 0.250 25 V C 2.450 178.476 176.094 -0.114 0.000 1.058 25 V CA 1.522 63.804 62.300 -0.029 0.000 1.064 25 V CB -0.447 31.404 31.823 0.047 0.000 0.675 25 V HN 0.438 nan 8.190 nan 0.000 0.461 26 K N 0.103 120.434 120.400 -0.114 0.000 2.057 26 K HA -0.133 4.192 4.320 0.008 0.000 0.206 26 K C 2.113 178.574 176.600 -0.231 0.000 1.050 26 K CA 1.546 57.769 56.287 -0.108 0.000 0.935 26 K CB -0.192 32.304 32.500 -0.006 0.000 0.715 26 K HN 0.408 nan 8.250 nan 0.000 0.439 27 I N 0.702 121.031 120.570 -0.402 0.000 2.163 27 I HA -0.310 3.864 4.170 0.008 0.000 0.243 27 I C 2.316 178.160 176.117 -0.456 0.000 1.085 27 I CA 1.166 62.179 61.300 -0.478 0.000 1.347 27 I CB -0.429 37.194 38.000 -0.628 0.000 1.044 27 I HN 0.298 nan 8.210 nan 0.000 0.408 28 H N 0.413 119.105 119.070 -0.631 0.000 2.387 28 H HA -0.234 4.326 4.556 0.007 0.000 0.299 28 H C 2.133 176.782 175.328 -1.131 0.000 1.099 28 H CA 1.685 57.032 56.048 -1.169 0.000 1.315 28 H CB -0.363 28.530 29.762 -1.449 0.000 1.380 28 H HN 0.460 nan 8.280 nan 0.000 0.513 29 Q N 0.339 119.884 119.800 -0.426 0.000 2.050 29 Q HA -0.116 4.229 4.340 0.008 0.000 0.202 29 Q C 2.328 178.329 176.000 0.002 0.000 0.980 29 Q CA 1.504 57.274 55.803 -0.054 0.000 0.840 29 Q CB -0.101 28.681 28.738 0.072 0.000 0.898 29 Q HN 0.424 nan 8.270 nan 0.000 0.424 30 I N -0.099 120.412 120.570 -0.098 0.000 2.179 30 I HA -0.297 3.878 4.170 0.008 0.000 0.242 30 I C 2.412 178.477 176.117 -0.086 0.000 1.088 30 I CA 1.643 62.898 61.300 -0.076 0.000 1.357 30 I CB -0.413 37.511 38.000 -0.127 0.000 1.051 30 I HN 0.390 nan 8.210 nan 0.000 0.409 31 H N 0.063 118.973 119.070 -0.266 0.000 2.319 31 H HA -0.249 4.312 4.556 0.008 0.000 0.297 31 H C 1.899 177.175 175.328 -0.087 0.000 1.097 31 H CA 2.302 58.200 56.048 -0.250 0.000 1.285 31 H CB 0.018 29.579 29.762 -0.336 0.000 1.368 31 H HN 0.286 nan 8.280 nan 0.000 0.495 32 W N -0.648 120.621 121.300 -0.051 0.000 2.436 32 W HA -0.038 4.626 4.660 0.006 0.000 0.284 32 W C 1.262 177.525 176.519 -0.426 0.000 1.225 32 W CA 0.666 57.858 57.345 -0.255 0.000 1.271 32 W CB -0.891 28.320 29.460 -0.414 0.000 1.114 32 W HN 0.343 nan 8.180 nan 0.000 0.559 33 Y N -0.248 120.020 120.300 -0.053 0.000 2.458 33 Y HA 0.150 4.706 4.550 0.009 0.000 0.256 33 Y C 1.567 177.355 175.900 -0.186 0.000 1.159 33 Y CA -0.387 57.522 58.100 -0.318 0.000 1.261 33 Y CB -0.239 37.611 38.460 -1.017 0.000 1.119 33 Y HN -0.292 nan 8.280 nan 0.000 0.524 34 M N 1.149 120.778 119.600 0.048 0.000 2.249 34 M HA 0.297 4.782 4.480 0.008 0.000 0.340 34 M C -0.663 175.738 176.300 0.167 0.000 1.166 34 M CA 0.882 56.233 55.300 0.085 0.000 1.115 34 M CB 0.845 33.443 32.600 -0.004 0.000 1.606 34 M HN 0.073 nan 8.290 nan 0.000 0.448 35 R N 2.012 122.585 120.500 0.122 0.000 2.799 35 R HA 0.860 5.205 4.340 0.008 0.000 0.270 35 R C -0.460 175.868 176.300 0.047 0.000 1.010 35 R CA -0.244 55.888 56.100 0.053 0.000 0.916 35 R CB 2.235 32.538 30.300 0.005 0.000 1.228 35 R HN 1.155 nan 8.270 nan 0.000 0.469 36 G N 0.033 108.808 108.800 -0.041 0.000 2.434 36 G HA2 -0.171 3.794 3.960 0.008 0.000 0.671 36 G HA3 -0.171 3.794 3.960 0.008 0.000 0.671 36 G C 0.086 174.942 174.900 -0.074 0.000 1.280 36 G CA -0.713 44.340 45.100 -0.078 0.000 0.975 36 G HN 0.702 nan 8.290 nan 0.000 0.510 37 H N 0.295 119.425 119.070 0.099 0.000 2.491 37 H HA -0.033 4.528 4.556 0.008 0.000 0.290 37 H C 2.208 177.635 175.328 0.164 0.000 1.050 37 H CA 1.668 57.790 56.048 0.123 0.000 1.309 37 H CB 0.106 29.926 29.762 0.095 0.000 1.392 37 H HN 0.444 nan 8.280 nan 0.000 0.554 38 N N 0.260 119.116 118.700 0.260 0.000 2.314 38 N HA -0.011 4.733 4.740 0.008 0.000 0.200 38 N C 1.201 176.787 175.510 0.127 0.000 1.135 38 N CA -0.230 52.964 53.050 0.241 0.000 0.835 38 N CB -0.154 38.540 38.487 0.344 0.000 0.989 38 N HN 0.117 nan 8.380 nan 0.000 0.478 39 F N 0.699 120.600 119.950 -0.082 0.000 2.087 39 F HA -0.245 4.287 4.527 0.009 0.000 0.299 39 F C 1.273 176.876 175.800 -0.328 0.000 1.100 39 F CA 1.723 59.547 58.000 -0.293 0.000 1.226 39 F CB -0.149 38.527 39.000 -0.540 0.000 0.983 39 F HN 0.021 nan 8.300 nan 0.000 0.479 40 F N -1.137 118.868 119.950 0.092 0.000 2.187 40 F HA -0.087 4.445 4.527 0.008 0.000 0.295 40 F C 2.786 178.543 175.800 -0.070 0.000 1.091 40 F CA 1.525 59.522 58.000 -0.005 0.000 1.308 40 F CB -1.194 37.875 39.000 0.116 0.000 1.030 40 F HN -0.088 nan 8.300 nan 0.000 0.487 41 T N -0.249 114.394 114.554 0.148 0.000 2.867 41 T HA -0.100 4.255 4.350 0.008 0.000 0.268 41 T C 1.827 176.511 174.700 -0.025 0.000 1.057 41 T CA 1.139 63.284 62.100 0.076 0.000 1.136 41 T CB -0.225 68.709 68.868 0.110 0.000 0.874 41 T HN -0.015 nan 8.240 nan 0.000 0.466 42 L N 0.712 121.878 121.223 -0.095 0.000 2.307 42 L HA 0.375 4.720 4.340 0.008 0.000 0.211 42 L C 2.695 179.446 176.870 -0.199 0.000 1.099 42 L CA 1.195 55.944 54.840 -0.151 0.000 0.816 42 L CB -1.158 40.791 42.059 -0.183 0.000 0.952 42 L HN 0.361 nan 8.230 nan 0.000 0.455 43 G N -0.622 107.956 108.800 -0.369 0.000 2.491 43 G HA2 -0.291 3.674 3.960 0.008 0.000 0.218 43 G HA3 -0.291 3.674 3.960 0.008 0.000 0.218 43 G C 1.489 176.355 174.900 -0.057 0.000 1.180 43 G CA 0.818 45.631 45.100 -0.479 0.000 0.774 43 G HN 0.420 nan 8.290 nan 0.000 0.562 44 E N -0.063 120.121 120.200 -0.026 0.000 2.153 44 E HA -0.085 4.270 4.350 0.008 0.000 0.194 44 E C 2.465 179.087 176.600 0.035 0.000 0.988 44 E CA 0.977 57.403 56.400 0.042 0.000 0.811 44 E CB -0.007 29.720 29.700 0.045 0.000 0.746 44 E HN 0.241 nan 8.360 nan 0.000 0.466 45 K N 0.016 120.425 120.400 0.015 0.000 2.062 45 K HA -0.037 4.288 4.320 0.008 0.000 0.205 45 K C 1.869 178.497 176.600 0.047 0.000 1.051 45 K CA 0.970 57.287 56.287 0.049 0.000 0.941 45 K CB 0.108 32.647 32.500 0.065 0.000 0.719 45 K HN 0.037 nan 8.250 nan 0.000 0.440 46 M N 1.089 120.694 119.600 0.008 0.000 2.229 46 M HA -0.135 4.350 4.480 0.008 0.000 0.264 46 M C 1.105 177.364 176.300 -0.069 0.000 1.063 46 M CA 1.494 56.763 55.300 -0.052 0.000 1.114 46 M CB -0.814 31.778 32.600 -0.014 0.000 1.387 46 M HN 0.106 nan 8.290 nan 0.000 0.420 47 D N 0.921 121.307 120.400 -0.023 0.000 2.117 47 D HA -0.154 4.491 4.640 0.008 0.000 0.197 47 D C 1.529 177.836 176.300 0.013 0.000 0.987 47 D CA 1.258 55.226 54.000 -0.054 0.000 0.829 47 D CB -0.247 40.544 40.800 -0.015 0.000 0.961 47 D HN 0.312 nan 8.370 nan 0.000 0.460 48 D N 0.196 120.612 120.400 0.027 0.000 2.117 48 D HA -0.111 4.534 4.640 0.008 0.000 0.197 48 D C 2.143 178.470 176.300 0.045 0.000 0.987 48 D CA 0.297 54.324 54.000 0.046 0.000 0.829 48 D CB -0.298 40.545 40.800 0.072 0.000 0.961 48 D HN 0.099 nan 8.370 nan 0.000 0.460 49 L N -0.189 121.043 121.223 0.016 0.000 2.056 49 L HA -0.115 4.230 4.340 0.008 0.000 0.207 49 L C 2.162 179.013 176.870 -0.031 0.000 1.078 49 L CA 1.278 56.114 54.840 -0.007 0.000 0.749 49 L CB -0.858 41.087 42.059 -0.191 0.000 0.901 49 L HN 0.088 nan 8.230 nan 0.000 0.433 50 Y N -0.317 119.824 120.300 -0.265 0.000 2.053 50 Y HA -0.373 4.180 4.550 0.006 0.000 0.277 50 Y C 2.681 178.460 175.900 -0.202 0.000 1.159 50 Y CA 2.245 60.137 58.100 -0.347 0.000 1.125 50 Y CB -0.148 38.026 38.460 -0.477 0.000 0.969 50 Y HN 0.198 nan 8.280 nan 0.000 0.492 51 S N -0.161 115.481 115.700 -0.096 0.000 2.356 51 S HA -0.263 4.212 4.470 0.008 0.000 0.223 51 S C 1.901 176.403 174.600 -0.163 0.000 1.032 51 S CA 1.545 59.667 58.200 -0.130 0.000 1.005 51 S CB -0.461 62.723 63.200 -0.027 0.000 0.867 51 S HN 0.588 nan 8.310 nan 0.000 0.449 52 E N -0.035 120.099 120.200 -0.110 0.000 2.106 52 E HA -0.118 4.237 4.350 0.008 0.000 0.192 52 E C 1.389 177.755 176.600 -0.389 0.000 0.984 52 E CA 0.934 57.219 56.400 -0.193 0.000 0.806 52 E CB -0.093 29.537 29.700 -0.117 0.000 0.750 52 E HN 0.531 nan 8.360 nan 0.000 0.458 53 F N -0.246 119.545 119.950 -0.266 0.000 2.512 53 F HA 0.151 4.683 4.527 0.008 0.000 0.296 53 F C 2.256 177.864 175.800 -0.320 0.000 1.110 53 F CA 0.896 58.733 58.000 -0.273 0.000 1.446 53 F CB -0.194 38.662 39.000 -0.240 0.000 1.092 53 F HN 0.096 nan 8.300 nan 0.000 0.554 54 G N -0.540 108.074 108.800 -0.310 0.000 2.422 54 G HA2 -0.204 3.761 3.960 0.008 0.000 0.218 54 G HA3 -0.204 3.761 3.960 0.008 0.000 0.218 54 G C 1.517 176.284 174.900 -0.222 0.000 1.140 54 G CA 0.629 45.533 45.100 -0.326 0.000 0.775 54 G HN 0.254 nan 8.290 nan 0.000 0.545 55 E N 0.153 120.220 120.200 -0.221 0.000 2.072 55 E HA -0.031 4.324 4.350 0.008 0.000 0.190 55 E C 2.657 179.140 176.600 -0.196 0.000 0.982 55 E CA 0.690 56.989 56.400 -0.169 0.000 0.803 55 E CB -0.115 29.499 29.700 -0.143 0.000 0.755 55 E HN 0.430 nan 8.360 nan 0.000 0.453 56 Q N -0.315 119.256 119.800 -0.383 0.000 2.133 56 Q HA -0.237 4.108 4.340 0.008 0.000 0.208 56 Q C 2.177 178.063 176.000 -0.191 0.000 0.991 56 Q CA 1.503 56.951 55.803 -0.591 0.000 0.867 56 Q CB -0.204 27.984 28.738 -0.917 0.000 0.911 56 Q HN 0.369 nan 8.270 nan 0.000 0.417 57 M N 0.579 120.099 119.600 -0.134 0.000 2.156 57 M HA -0.157 4.328 4.480 0.008 0.000 0.264 57 M C 0.883 177.172 176.300 -0.019 0.000 1.067 57 M CA 1.530 56.797 55.300 -0.054 0.000 1.131 57 M CB -0.200 32.342 32.600 -0.096 0.000 1.368 57 M HN 0.063 nan 8.290 nan 0.000 0.416 58 D N 0.738 121.118 120.400 -0.034 0.000 2.104 58 D HA -0.201 4.444 4.640 0.008 0.000 0.194 58 D C 1.827 178.148 176.300 0.036 0.000 0.994 58 D CA 1.533 55.532 54.000 -0.002 0.000 0.830 58 D CB -0.345 40.446 40.800 -0.015 0.000 0.959 58 D HN 0.523 nan 8.370 nan 0.000 0.452 59 E N -0.093 120.151 120.200 0.073 0.000 2.150 59 E HA -0.095 4.260 4.350 0.008 0.000 0.193 59 E C 2.193 178.880 176.600 0.144 0.000 0.985 59 E CA 0.260 56.742 56.400 0.137 0.000 0.814 59 E CB 0.221 30.086 29.700 0.275 0.000 0.752 59 E HN 0.011 nan 8.360 nan 0.000 0.466 60 V N 0.721 120.737 119.914 0.170 0.000 2.307 60 V HA -0.246 3.879 4.120 0.008 0.000 0.245 60 V C 2.198 178.327 176.094 0.059 0.000 1.045 60 V CA 1.842 64.222 62.300 0.133 0.000 1.024 60 V CB -0.437 31.469 31.823 0.139 0.000 0.651 60 V HN 0.350 nan 8.190 nan 0.000 0.449 61 A N -0.763 122.083 122.820 0.045 0.000 1.930 61 A HA -0.216 4.109 4.320 0.008 0.000 0.217 61 A C 2.142 179.739 177.584 0.021 0.000 1.175 61 A CA 1.770 53.823 52.037 0.027 0.000 0.627 61 A CB -0.392 18.628 19.000 0.032 0.000 0.815 61 A HN 0.624 nan 8.150 nan 0.000 0.443 62 E N -1.071 119.146 120.200 0.028 0.000 2.107 62 E HA -0.152 4.203 4.350 0.008 0.000 0.191 62 E C 2.265 178.873 176.600 0.013 0.000 0.982 62 E CA 0.940 57.352 56.400 0.020 0.000 0.809 62 E CB -0.059 29.655 29.700 0.024 0.000 0.756 62 E HN 0.441 nan 8.360 nan 0.000 0.459 63 R N 1.050 121.560 120.500 0.017 0.000 2.092 63 R HA -0.110 4.235 4.340 0.008 0.000 0.231 63 R C 2.092 178.391 176.300 -0.001 0.000 1.119 63 R CA 0.774 56.876 56.100 0.003 0.000 0.970 63 R CB -0.572 29.726 30.300 -0.003 0.000 0.864 63 R HN 0.150 nan 8.270 nan 0.000 0.440 64 L N -0.241 120.983 121.223 0.001 0.000 2.083 64 L HA -0.070 4.275 4.340 0.008 0.000 0.209 64 L C 1.623 178.484 176.870 -0.015 0.000 1.083 64 L CA 1.592 56.425 54.840 -0.011 0.000 0.752 64 L CB -0.563 41.482 42.059 -0.023 0.000 0.899 64 L HN 0.224 nan 8.230 nan 0.000 0.433 65 L N -0.266 120.952 121.223 -0.008 0.000 2.093 65 L HA -0.028 4.317 4.340 0.008 0.000 0.208 65 L C 2.654 179.520 176.870 -0.007 0.000 1.085 65 L CA 1.881 56.716 54.840 -0.008 0.000 0.755 65 L CB -1.848 40.211 42.059 -0.000 0.000 0.904 65 L HN 0.387 nan 8.230 nan 0.000 0.435 66 A N -0.167 122.650 122.820 -0.005 0.000 2.015 66 A HA -0.098 4.227 4.320 0.008 0.000 0.219 66 A C 1.929 179.508 177.584 -0.009 0.000 1.163 66 A CA 1.303 53.337 52.037 -0.006 0.000 0.646 66 A CB -0.635 18.361 19.000 -0.006 0.000 0.806 66 A HN 0.542 nan 8.150 nan 0.000 0.448 67 I N -4.908 115.656 120.570 -0.011 0.000 3.812 67 I HA 0.467 4.641 4.170 0.008 0.000 0.320 67 I C 1.066 177.176 176.117 -0.012 0.000 1.276 67 I CA 0.589 61.882 61.300 -0.012 0.000 1.164 67 I CB -0.187 37.806 38.000 -0.012 0.000 1.009 67 I HN 0.307 nan 8.210 nan 0.000 0.431 68 G N 1.100 109.893 108.800 -0.012 0.000 2.141 68 G HA2 -0.189 3.776 3.960 0.008 0.000 0.231 68 G HA3 -0.189 3.776 3.960 0.008 0.000 0.231 68 G C 0.473 175.361 174.900 -0.020 0.000 0.984 68 G CA -0.198 44.894 45.100 -0.014 0.000 0.660 68 G HN 0.816 nan 8.290 nan 0.000 0.525 69 G N -0.675 108.109 108.800 -0.027 0.000 2.525 69 G HA2 0.620 4.585 3.960 0.008 0.000 0.287 69 G HA3 0.620 4.585 3.960 0.008 0.000 0.287 69 G C -0.012 174.856 174.900 -0.053 0.000 1.350 69 G CA 0.426 45.500 45.100 -0.045 0.000 1.039 69 G HN 1.049 nan 8.290 nan 0.000 0.513 70 S N 1.793 117.441 115.700 -0.088 0.000 2.652 70 S HA 0.405 4.880 4.470 0.008 0.000 0.252 70 S C -2.754 171.755 174.600 -0.153 0.000 1.219 70 S CA -0.677 57.470 58.200 -0.087 0.000 1.151 70 S CB 1.960 65.120 63.200 -0.067 0.000 1.080 70 S HN 0.557 nan 8.310 nan 0.000 0.481 71 P HA 0.156 nan 4.420 nan 0.000 0.268 71 P C -0.351 176.936 177.300 -0.022 0.000 1.204 71 P CA -0.258 62.785 63.100 -0.095 0.000 0.768 71 P CB 0.207 31.919 31.700 0.020 0.000 0.842 72 F N 1.273 121.297 119.950 0.123 0.000 2.629 72 F HA -0.015 4.516 4.527 0.008 0.000 0.369 72 F C 1.692 177.584 175.800 0.153 0.000 1.125 72 F CA 0.765 58.835 58.000 0.117 0.000 1.330 72 F CB 0.055 39.179 39.000 0.206 0.000 1.071 72 F HN 0.379 nan 8.300 nan 0.000 0.595 73 S N -0.813 114.947 115.700 0.100 0.000 3.093 73 S HA 0.228 4.703 4.470 0.008 0.000 0.251 73 S C -0.475 173.983 174.600 -0.237 0.000 0.905 73 S CA -0.133 58.078 58.200 0.018 0.000 1.124 73 S CB -0.161 63.084 63.200 0.076 0.000 1.124 73 S HN 0.732 nan 8.310 nan 0.000 0.574 74 T N -1.015 113.133 114.554 -0.677 0.000 2.916 74 T HA 0.649 5.004 4.350 0.008 0.000 0.305 74 T C 0.686 174.778 174.700 -1.013 0.000 1.119 74 T CA -0.844 60.893 62.100 -0.605 0.000 1.008 74 T CB 1.116 69.800 68.868 -0.306 0.000 1.129 74 T HN -0.063 nan 8.240 nan 0.000 0.480 75 L N 1.246 122.208 121.223 -0.435 0.000 2.089 75 L HA -0.060 4.285 4.340 0.008 0.000 0.213 75 L C 2.799 179.570 176.870 -0.166 0.000 1.079 75 L CA 1.760 56.519 54.840 -0.135 0.000 0.758 75 L CB -0.600 41.473 42.059 0.025 0.000 0.891 75 L HN 0.789 nan 8.230 nan 0.000 0.433 76 K N -0.004 120.277 120.400 -0.199 0.000 2.026 76 K HA -0.203 4.122 4.320 0.008 0.000 0.208 76 K C 1.991 178.465 176.600 -0.210 0.000 1.048 76 K CA 1.828 58.024 56.287 -0.151 0.000 0.929 76 K CB -0.003 32.425 32.500 -0.119 0.000 0.713 76 K HN 0.430 nan 8.250 nan 0.000 0.439 77 E N -0.406 119.596 120.200 -0.330 0.000 2.106 77 E HA -0.124 4.230 4.350 0.008 0.000 0.192 77 E C 1.929 178.282 176.600 -0.412 0.000 0.984 77 E CA 1.129 57.284 56.400 -0.407 0.000 0.806 77 E CB -0.168 29.287 29.700 -0.409 0.000 0.750 77 E HN 0.335 nan 8.360 nan 0.000 0.458 78 F N 0.853 120.666 119.950 -0.228 0.000 2.126 78 F HA -0.200 4.332 4.527 0.008 0.000 0.299 78 F C 2.275 177.965 175.800 -0.183 0.000 1.096 78 F CA 0.351 58.237 58.000 -0.190 0.000 1.255 78 F CB -0.183 38.775 39.000 -0.070 0.000 0.997 78 F HN -0.008 nan 8.300 nan 0.000 0.479 79 L N 0.103 121.349 121.223 0.038 0.000 2.083 79 L HA -0.210 4.135 4.340 0.008 0.000 0.209 79 L C 2.111 178.946 176.870 -0.058 0.000 1.083 79 L CA 1.459 56.295 54.840 -0.006 0.000 0.752 79 L CB -0.405 41.651 42.059 -0.005 0.000 0.899 79 L HN 0.180 nan 8.230 nan 0.000 0.433 80 E N -0.556 119.574 120.200 -0.117 0.000 2.347 80 E HA -0.130 4.225 4.350 0.008 0.000 0.196 80 E C 1.047 177.572 176.600 -0.125 0.000 1.008 80 E CA 0.915 57.244 56.400 -0.119 0.000 0.852 80 E CB 0.086 29.699 29.700 -0.145 0.000 0.783 80 E HN 0.590 nan 8.360 nan 0.000 0.505 81 N N -0.362 118.226 118.700 -0.188 0.000 2.239 81 N HA 0.138 4.883 4.740 0.008 0.000 0.208 81 N C -0.312 175.119 175.510 -0.132 0.000 1.200 81 N CA 0.005 52.971 53.050 -0.140 0.000 0.895 81 N CB 0.949 39.238 38.487 -0.330 0.000 1.085 81 N HN -0.031 nan 8.380 nan 0.000 0.500 82 A N 0.638 123.361 122.820 -0.162 0.000 2.425 82 A HA 0.310 4.635 4.320 0.008 0.000 0.249 82 A C 1.221 178.766 177.584 -0.066 0.000 1.084 82 A CA -0.115 51.789 52.037 -0.220 0.000 0.781 82 A CB 0.234 19.158 19.000 -0.127 0.000 1.019 82 A HN 0.316 nan 8.150 nan 0.000 0.490 83 S N 1.464 117.153 115.700 -0.018 0.000 2.458 83 S HA 0.053 4.528 4.470 0.008 0.000 0.223 83 S C 0.610 175.224 174.600 0.023 0.000 1.019 83 S CA 0.410 58.673 58.200 0.104 0.000 0.937 83 S CB -0.512 62.838 63.200 0.249 0.000 0.788 83 S HN 0.477 nan 8.310 nan 0.000 0.511 84 V N 2.902 122.800 119.914 -0.028 0.000 2.673 84 V HA 0.173 4.298 4.120 0.008 0.000 0.303 84 V C 0.258 176.335 176.094 -0.028 0.000 1.046 84 V CA 0.254 62.524 62.300 -0.050 0.000 1.126 84 V CB 0.565 32.340 31.823 -0.079 0.000 0.934 84 V HN 0.475 nan 8.190 nan 0.000 0.487 85 E N 3.321 123.506 120.200 -0.024 0.000 2.221 85 E HA 0.605 4.960 4.350 0.008 0.000 0.268 85 E C -0.816 175.784 176.600 -0.002 0.000 0.933 85 E CA -0.734 55.660 56.400 -0.009 0.000 0.809 85 E CB 2.093 31.789 29.700 -0.007 0.000 1.190 85 E HN 0.865 nan 8.360 nan 0.000 0.406 86 E N 0.236 120.440 120.200 0.008 0.000 2.317 86 E HA 0.775 5.130 4.350 0.008 0.000 0.270 86 E C -1.520 175.089 176.600 0.016 0.000 0.885 86 E CA -1.253 55.158 56.400 0.018 0.000 0.760 86 E CB 1.977 31.696 29.700 0.031 0.000 1.227 86 E HN 0.399 nan 8.360 nan 0.000 0.434 87 A N 2.621 125.452 122.820 0.018 0.000 2.435 87 A HA 0.694 5.019 4.320 0.008 0.000 0.304 87 A C -2.541 175.056 177.584 0.022 0.000 1.064 87 A CA -1.560 50.483 52.037 0.008 0.000 0.727 87 A CB 0.877 19.870 19.000 -0.013 0.000 1.284 87 A HN 0.618 nan 8.150 nan 0.000 0.415 88 P HA 0.141 nan 4.420 nan 0.000 0.272 88 P C -1.166 176.130 177.300 -0.007 0.000 1.223 88 P CA 0.058 63.178 63.100 0.034 0.000 0.784 88 P CB 0.299 32.015 31.700 0.027 0.000 0.923 89 Y N 1.499 121.693 120.300 -0.177 0.000 2.436 89 Y HA 0.218 4.774 4.550 0.009 0.000 0.343 89 Y C 1.354 177.093 175.900 -0.268 0.000 1.008 89 Y CA 0.902 58.789 58.100 -0.355 0.000 1.241 89 Y CB 0.578 38.468 38.460 -0.949 0.000 1.153 89 Y HN 0.554 nan 8.280 nan 0.000 0.521 90 T N 0.976 115.230 114.554 -0.500 0.000 3.413 90 T HA 0.254 4.609 4.350 0.008 0.000 0.187 90 T C 0.070 174.532 174.700 -0.397 0.000 0.961 90 T CA -0.562 61.350 62.100 -0.314 0.000 1.085 90 T CB -0.236 68.528 68.868 -0.174 0.000 1.345 90 T HN 0.286 nan 8.240 nan 0.000 0.326 91 K N 3.325 123.521 120.400 -0.340 0.000 2.530 91 K HA 0.196 4.521 4.320 0.008 0.000 0.280 91 K C -2.516 173.822 176.600 -0.437 0.000 1.004 91 K CA -0.940 55.177 56.287 -0.284 0.000 1.071 91 K CB 0.042 32.417 32.500 -0.208 0.000 0.876 91 K HN 0.274 nan 8.250 nan 0.000 0.487 92 P HA -0.044 nan 4.420 nan 0.000 0.266 92 P C -0.938 176.297 177.300 -0.107 0.000 1.193 92 P CA 0.412 63.437 63.100 -0.125 0.000 0.770 92 P CB 0.573 32.278 31.700 0.008 0.000 0.836 93 K N 0.410 120.834 120.400 0.040 0.000 2.469 93 K HA 0.421 4.746 4.320 0.008 0.000 0.254 93 K C -0.049 176.627 176.600 0.127 0.000 0.939 93 K CA -0.745 55.579 56.287 0.062 0.000 0.812 93 K CB 1.866 34.416 32.500 0.083 0.000 1.301 93 K HN 0.442 nan 8.250 nan 0.000 0.433 94 T N -1.136 113.472 114.554 0.091 0.000 2.788 94 T HA 0.069 4.424 4.350 0.008 0.000 0.287 94 T C 1.291 176.062 174.700 0.117 0.000 1.007 94 T CA -0.508 61.651 62.100 0.097 0.000 1.005 94 T CB 0.576 69.491 68.868 0.078 0.000 1.012 94 T HN 0.639 nan 8.240 nan 0.000 0.530 95 M N 0.636 120.311 119.600 0.125 0.000 2.108 95 M HA -0.069 4.416 4.480 0.008 0.000 0.261 95 M C 1.470 177.865 176.300 0.159 0.000 1.066 95 M CA 1.848 57.234 55.300 0.143 0.000 1.107 95 M CB -1.265 31.445 32.600 0.184 0.000 1.356 95 M HN 0.808 nan 8.290 nan 0.000 0.406 96 D N -0.669 119.825 120.400 0.156 0.000 2.117 96 D HA -0.172 4.473 4.640 0.008 0.000 0.197 96 D C 2.010 178.376 176.300 0.110 0.000 0.987 96 D CA 1.398 55.490 54.000 0.153 0.000 0.829 96 D CB -0.058 40.808 40.800 0.110 0.000 0.961 96 D HN 0.559 nan 8.370 nan 0.000 0.460 97 Q N -0.408 119.442 119.800 0.085 0.000 2.119 97 Q HA -0.055 4.290 4.340 0.008 0.000 0.201 97 Q C 2.230 178.263 176.000 0.054 0.000 0.972 97 Q CA 0.636 56.474 55.803 0.060 0.000 0.847 97 Q CB 0.057 28.824 28.738 0.048 0.000 0.903 97 Q HN 0.350 nan 8.270 nan 0.000 0.433 98 L N -0.293 120.971 121.223 0.068 0.000 2.056 98 L HA -0.149 4.196 4.340 0.008 0.000 0.207 98 L C 2.302 179.170 176.870 -0.005 0.000 1.078 98 L CA 0.673 55.541 54.840 0.045 0.000 0.749 98 L CB -0.287 41.805 42.059 0.056 0.000 0.901 98 L HN 0.348 nan 8.230 nan 0.000 0.433 99 M N -0.819 118.787 119.600 0.010 0.000 2.296 99 M HA -0.161 4.324 4.480 0.008 0.000 0.265 99 M C 1.966 178.259 176.300 -0.011 0.000 1.064 99 M CA 1.403 56.687 55.300 -0.027 0.000 1.109 99 M CB -0.865 31.779 32.600 0.074 0.000 1.396 99 M HN 0.205 nan 8.290 nan 0.000 0.430 100 E N 0.428 120.644 120.200 0.027 0.000 2.107 100 E HA -0.173 4.182 4.350 0.008 0.000 0.191 100 E C 1.629 178.221 176.600 -0.014 0.000 0.982 100 E CA 0.949 57.362 56.400 0.022 0.000 0.809 100 E CB 0.094 29.816 29.700 0.036 0.000 0.756 100 E HN 0.312 nan 8.360 nan 0.000 0.459 101 D N 0.233 120.622 120.400 -0.019 0.000 2.097 101 D HA -0.168 4.477 4.640 0.008 0.000 0.195 101 D C 1.885 178.143 176.300 -0.069 0.000 0.989 101 D CA 0.682 54.662 54.000 -0.033 0.000 0.827 101 D CB -0.131 40.660 40.800 -0.015 0.000 0.966 101 D HN 0.142 nan 8.370 nan 0.000 0.456 102 L N 0.009 121.173 121.223 -0.098 0.000 2.042 102 L HA -0.167 4.178 4.340 0.008 0.000 0.210 102 L C 2.271 179.023 176.870 -0.196 0.000 1.076 102 L CA 1.230 55.976 54.840 -0.157 0.000 0.749 102 L CB -0.368 41.499 42.059 -0.319 0.000 0.893 102 L HN 0.025 nan 8.230 nan 0.000 0.432 103 V N -0.015 119.811 119.914 -0.147 0.000 2.323 103 V HA -0.159 3.966 4.120 0.008 0.000 0.244 103 V C 2.734 178.774 176.094 -0.090 0.000 1.041 103 V CA 1.675 63.920 62.300 -0.091 0.000 1.025 103 V CB -1.091 30.735 31.823 0.006 0.000 0.656 103 V HN 0.627 nan 8.190 nan 0.000 0.451 104 G N -0.673 108.082 108.800 -0.074 0.000 2.469 104 G HA2 -0.288 3.677 3.960 0.008 0.000 0.220 104 G HA3 -0.288 3.677 3.960 0.008 0.000 0.220 104 G C 1.693 176.513 174.900 -0.135 0.000 1.136 104 G CA 1.756 46.811 45.100 -0.075 0.000 0.759 104 G HN 0.465 nan 8.290 nan 0.000 0.562 105 T N 0.874 115.306 114.554 -0.203 0.000 2.857 105 T HA 0.070 4.425 4.350 0.008 0.000 0.266 105 T C 2.421 176.823 174.700 -0.495 0.000 1.048 105 T CA 0.550 62.446 62.100 -0.341 0.000 1.139 105 T CB -0.117 68.516 68.868 -0.392 0.000 0.874 105 T HN 0.155 nan 8.240 nan 0.000 0.455 106 L N 0.673 121.620 121.223 -0.461 0.000 2.093 106 L HA -0.078 4.267 4.340 0.008 0.000 0.208 106 L C 2.674 179.416 176.870 -0.213 0.000 1.085 106 L CA 1.350 55.954 54.840 -0.393 0.000 0.755 106 L CB -0.499 41.426 42.059 -0.223 0.000 0.904 106 L HN 0.342 nan 8.230 nan 0.000 0.435 107 E N 0.216 120.334 120.200 -0.137 0.000 2.058 107 E HA -0.282 4.073 4.350 0.008 0.000 0.194 107 E C 2.229 178.787 176.600 -0.071 0.000 0.997 107 E CA 1.295 57.655 56.400 -0.067 0.000 0.801 107 E CB -0.207 29.472 29.700 -0.034 0.000 0.746 107 E HN 0.409 nan 8.360 nan 0.000 0.450 108 L N 1.013 122.175 121.223 -0.103 0.000 1.989 108 L HA -0.236 4.109 4.340 0.008 0.000 0.211 108 L C 2.325 179.154 176.870 -0.067 0.000 1.071 108 L CA 1.307 56.103 54.840 -0.074 0.000 0.749 108 L CB -0.158 41.844 42.059 -0.096 0.000 0.890 108 L HN 0.156 nan 8.230 nan 0.000 0.431 109 L N -0.390 120.727 121.223 -0.176 0.000 2.042 109 L HA -0.251 4.094 4.340 0.008 0.000 0.210 109 L C 2.889 179.638 176.870 -0.202 0.000 1.076 109 L CA 1.580 56.291 54.840 -0.214 0.000 0.749 109 L CB -0.649 41.163 42.059 -0.411 0.000 0.893 109 L HN 0.371 nan 8.230 nan 0.000 0.432 110 R N 0.282 120.696 120.500 -0.144 0.000 2.073 110 R HA -0.189 4.156 4.340 0.008 0.000 0.234 110 R C 1.737 178.082 176.300 0.075 0.000 1.134 110 R CA 2.079 58.155 56.100 -0.041 0.000 0.952 110 R CB -0.221 30.078 30.300 -0.001 0.000 0.850 110 R HN 0.354 nan 8.270 nan 0.000 0.433 111 D N 0.426 120.866 120.400 0.067 0.000 2.149 111 D HA -0.121 4.524 4.640 0.008 0.000 0.201 111 D C 1.786 178.182 176.300 0.159 0.000 0.972 111 D CA 1.130 55.186 54.000 0.093 0.000 0.835 111 D CB -0.165 40.670 40.800 0.059 0.000 0.966 111 D HN 0.452 nan 8.370 nan 0.000 0.476 112 E N -0.218 120.114 120.200 0.220 0.000 2.072 112 E HA -0.163 4.192 4.350 0.008 0.000 0.191 112 E C 1.933 178.883 176.600 0.583 0.000 0.985 112 E CA 0.660 57.281 56.400 0.368 0.000 0.801 112 E CB -0.119 29.800 29.700 0.364 0.000 0.750 112 E HN 0.330 nan 8.360 nan 0.000 0.452 113 Y N 1.185 121.674 120.300 0.315 0.000 2.293 113 Y HA -0.142 4.413 4.550 0.007 0.000 0.291 113 Y C 2.336 178.296 175.900 0.100 0.000 1.137 113 Y CA 0.897 59.188 58.100 0.318 0.000 1.202 113 Y CB -0.389 38.236 38.460 0.274 0.000 0.990 113 Y HN -0.080 nan 8.280 nan 0.000 0.537 114 K N 0.738 121.279 120.400 0.236 0.000 2.097 114 K HA -0.172 4.153 4.320 0.008 0.000 0.206 114 K C 1.813 178.422 176.600 0.016 0.000 1.049 114 K CA 1.592 57.940 56.287 0.101 0.000 0.933 114 K CB -0.255 32.298 32.500 0.088 0.000 0.717 114 K HN 0.373 nan 8.250 nan 0.000 0.442 115 Q N -0.995 118.821 119.800 0.027 0.000 2.119 115 Q HA -0.033 4.312 4.340 0.008 0.000 0.201 115 Q C 2.085 177.905 176.000 -0.299 0.000 0.972 115 Q CA 1.322 57.087 55.803 -0.063 0.000 0.847 115 Q CB -0.191 28.560 28.738 0.021 0.000 0.903 115 Q HN 0.534 nan 8.270 nan 0.000 0.433 116 G N 0.968 109.392 108.800 -0.628 0.000 2.422 116 G HA2 -0.190 3.775 3.960 0.008 0.000 0.218 116 G HA3 -0.190 3.775 3.960 0.008 0.000 0.218 116 G C 1.407 175.956 174.900 -0.585 0.000 1.140 116 G CA 0.347 44.644 45.100 -1.337 0.000 0.775 116 G HN 0.197 nan 8.290 nan 0.000 0.545 117 I N 0.571 120.962 120.570 -0.299 0.000 2.252 117 I HA -0.118 4.057 4.170 0.008 0.000 0.245 117 I C 2.735 178.765 176.117 -0.146 0.000 1.102 117 I CA 1.149 62.349 61.300 -0.168 0.000 1.385 117 I CB -0.137 37.822 38.000 -0.068 0.000 1.064 117 I HN 0.249 nan 8.210 nan 0.000 0.414 118 E N 0.521 120.640 120.200 -0.135 0.000 2.047 118 E HA -0.255 4.100 4.350 0.008 0.000 0.191 118 E C 2.112 178.639 176.600 -0.123 0.000 0.987 118 E CA 1.181 57.520 56.400 -0.102 0.000 0.799 118 E CB -0.262 29.393 29.700 -0.074 0.000 0.752 118 E HN 0.299 nan 8.360 nan 0.000 0.449 119 L N 0.814 121.930 121.223 -0.178 0.000 2.046 119 L HA -0.148 4.197 4.340 0.008 0.000 0.208 119 L C 2.317 179.105 176.870 -0.137 0.000 1.077 119 L CA 1.883 56.629 54.840 -0.158 0.000 0.747 119 L CB -0.546 41.382 42.059 -0.218 0.000 0.896 119 L HN 0.038 nan 8.230 nan 0.000 0.432 120 T N -1.575 112.874 114.554 -0.174 0.000 2.985 120 T HA -0.118 4.237 4.350 0.008 0.000 0.266 120 T C 1.436 176.079 174.700 -0.095 0.000 1.076 120 T CA 1.132 63.150 62.100 -0.137 0.000 1.135 120 T CB -0.158 68.600 68.868 -0.182 0.000 0.890 120 T HN 0.538 nan 8.240 nan 0.000 0.480 121 D N 0.887 121.231 120.400 -0.092 0.000 2.123 121 D HA -0.017 4.628 4.640 0.008 0.000 0.200 121 D C 2.169 178.436 176.300 -0.054 0.000 0.976 121 D CA 1.075 55.035 54.000 -0.066 0.000 0.831 121 D CB 0.056 40.819 40.800 -0.062 0.000 0.974 121 D HN 0.251 nan 8.370 nan 0.000 0.469 122 K N 0.182 120.547 120.400 -0.057 0.000 2.147 122 K HA -0.096 4.229 4.320 0.008 0.000 0.205 122 K C 1.922 178.499 176.600 -0.040 0.000 1.049 122 K CA 0.948 57.208 56.287 -0.045 0.000 0.936 122 K CB -0.064 32.410 32.500 -0.044 0.000 0.722 122 K HN 0.383 nan 8.250 nan 0.000 0.446 123 E N -0.292 119.881 120.200 -0.046 0.000 2.358 123 E HA -0.033 4.322 4.350 0.008 0.000 0.195 123 E C 0.870 177.450 176.600 -0.034 0.000 1.010 123 E CA 0.414 56.792 56.400 -0.037 0.000 0.856 123 E CB 0.170 29.847 29.700 -0.039 0.000 0.795 123 E HN 0.498 nan 8.360 nan 0.000 0.504 124 G N 2.647 111.424 108.800 -0.038 0.000 2.136 124 G HA2 -0.246 3.719 3.960 0.008 0.000 0.242 124 G HA3 -0.246 3.719 3.960 0.008 0.000 0.242 124 G C -0.074 174.805 174.900 -0.036 0.000 0.989 124 G CA 0.288 45.367 45.100 -0.034 0.000 0.682 124 G HN 0.266 nan 8.290 nan 0.000 0.522 125 D N 0.904 121.278 120.400 -0.043 0.000 2.517 125 D HA 0.304 4.949 4.640 0.008 0.000 0.220 125 D C 1.391 177.659 176.300 -0.052 0.000 1.158 125 D CA -0.352 53.621 54.000 -0.044 0.000 0.992 125 D CB -0.071 40.702 40.800 -0.045 0.000 1.058 125 D HN 0.310 nan 8.370 nan 0.000 0.516 126 D N 1.861 122.234 120.400 -0.045 0.000 2.144 126 D HA -0.130 4.515 4.640 0.008 0.000 0.199 126 D C 1.954 178.220 176.300 -0.056 0.000 0.984 126 D CA 0.780 54.751 54.000 -0.048 0.000 0.834 126 D CB 0.558 41.336 40.800 -0.038 0.000 0.955 126 D HN 0.290 nan 8.370 nan 0.000 0.465 127 V N 1.385 121.267 119.914 -0.054 0.000 2.270 127 V HA -0.210 3.915 4.120 0.008 0.000 0.245 127 V C 2.605 178.648 176.094 -0.085 0.000 1.043 127 V CA 1.874 64.138 62.300 -0.062 0.000 1.014 127 V CB -0.815 30.979 31.823 -0.049 0.000 0.645 127 V HN 0.202 nan 8.190 nan 0.000 0.447 128 T N 0.110 114.615 114.554 -0.080 0.000 2.746 128 T HA -0.217 4.138 4.350 0.008 0.000 0.267 128 T C 1.913 176.536 174.700 -0.129 0.000 1.039 128 T CA 1.658 63.699 62.100 -0.099 0.000 1.142 128 T CB -0.519 68.308 68.868 -0.067 0.000 0.866 128 T HN 0.525 nan 8.240 nan 0.000 0.444 129 N N 1.242 119.876 118.700 -0.110 0.000 2.036 129 N HA -0.216 4.528 4.740 0.008 0.000 0.195 129 N C 1.761 177.203 175.510 -0.113 0.000 1.037 129 N CA 2.115 55.098 53.050 -0.111 0.000 0.855 129 N CB -0.325 38.111 38.487 -0.086 0.000 1.033 129 N HN 0.367 nan 8.380 nan 0.000 0.423 130 D N 0.307 120.645 120.400 -0.104 0.000 2.123 130 D HA -0.176 4.469 4.640 0.008 0.000 0.196 130 D C 2.299 178.499 176.300 -0.166 0.000 0.992 130 D CA 1.208 55.146 54.000 -0.104 0.000 0.833 130 D CB -0.150 40.602 40.800 -0.081 0.000 0.954 130 D HN 0.331 nan 8.370 nan 0.000 0.455 131 M N -0.529 118.928 119.600 -0.239 0.000 2.117 131 M HA -0.142 4.343 4.480 0.008 0.000 0.262 131 M C 1.395 177.300 176.300 -0.659 0.000 1.065 131 M CA 1.030 56.058 55.300 -0.453 0.000 1.114 131 M CB -0.009 32.336 32.600 -0.425 0.000 1.361 131 M HN 0.116 nan 8.290 nan 0.000 0.408 132 L N 0.658 121.644 121.223 -0.395 0.000 2.141 132 L HA -0.114 4.231 4.340 0.008 0.000 0.209 132 L C 2.191 179.048 176.870 -0.021 0.000 1.094 132 L CA 1.632 56.333 54.840 -0.232 0.000 0.763 132 L CB -0.998 40.968 42.059 -0.155 0.000 0.908 132 L HN 0.374 nan 8.230 nan 0.000 0.437 133 I N -0.995 119.542 120.570 -0.055 0.000 2.315 133 I HA -0.254 3.921 4.170 0.008 0.000 0.248 133 I C 2.516 178.664 176.117 0.051 0.000 1.117 133 I CA 1.003 62.313 61.300 0.018 0.000 1.404 133 I CB -0.376 37.617 38.000 -0.012 0.000 1.071 133 I HN 0.187 nan 8.210 nan 0.000 0.419 134 A N 0.826 123.642 122.820 -0.007 0.000 1.902 134 A HA -0.182 4.143 4.320 0.008 0.000 0.217 134 A C 2.247 179.985 177.584 0.256 0.000 1.181 134 A CA 1.398 53.477 52.037 0.070 0.000 0.623 134 A CB -0.985 18.024 19.000 0.015 0.000 0.818 134 A HN 0.386 nan 8.150 nan 0.000 0.443 135 F N -0.346 119.678 119.950 0.123 0.000 2.146 135 F HA -0.152 4.379 4.527 0.008 0.000 0.298 135 F C 2.489 178.384 175.800 0.158 0.000 1.096 135 F CA 1.308 59.405 58.000 0.163 0.000 1.275 135 F CB -0.132 39.089 39.000 0.369 0.000 1.008 135 F HN 0.184 nan 8.300 nan 0.000 0.480 136 K N 1.006 121.642 120.400 0.394 0.000 2.103 136 K HA -0.204 4.121 4.320 0.008 0.000 0.207 136 K C 2.186 178.890 176.600 0.173 0.000 1.048 136 K CA 1.143 57.576 56.287 0.243 0.000 0.930 136 K CB -0.248 32.381 32.500 0.214 0.000 0.716 136 K HN 0.199 nan 8.250 nan 0.000 0.444 137 A N 0.330 123.245 122.820 0.157 0.000 1.908 137 A HA -0.189 4.136 4.320 0.008 0.000 0.218 137 A C 2.145 179.793 177.584 0.108 0.000 1.181 137 A CA 2.281 54.385 52.037 0.112 0.000 0.627 137 A CB -0.773 18.280 19.000 0.088 0.000 0.818 137 A HN 0.427 nan 8.150 nan 0.000 0.445 138 S N -0.764 115.009 115.700 0.121 0.000 2.395 138 S HA -0.027 4.448 4.470 0.008 0.000 0.225 138 S C 1.889 176.576 174.600 0.145 0.000 1.027 138 S CA 1.020 59.260 58.200 0.066 0.000 0.965 138 S CB -0.507 62.726 63.200 0.055 0.000 0.812 138 S HN 0.469 nan 8.310 nan 0.000 0.482 139 I N 1.568 122.278 120.570 0.234 0.000 2.286 139 I HA -0.148 4.027 4.170 0.008 0.000 0.248 139 I C 2.051 178.314 176.117 0.242 0.000 1.115 139 I CA 1.293 62.775 61.300 0.304 0.000 1.392 139 I CB -0.332 37.775 38.000 0.178 0.000 1.065 139 I HN 0.261 nan 8.210 nan 0.000 0.418 140 D N 0.733 121.240 120.400 0.178 0.000 2.117 140 D HA -0.180 4.465 4.640 0.008 0.000 0.198 140 D C 2.084 178.521 176.300 0.229 0.000 0.982 140 D CA 1.083 55.187 54.000 0.173 0.000 0.828 140 D CB -0.114 40.763 40.800 0.129 0.000 0.967 140 D HN 0.234 nan 8.370 nan 0.000 0.464 141 K N -0.047 120.471 120.400 0.197 0.000 2.026 141 K HA -0.178 4.147 4.320 0.008 0.000 0.208 141 K C 2.075 178.800 176.600 0.208 0.000 1.048 141 K CA 1.132 57.569 56.287 0.250 0.000 0.929 141 K CB 0.025 32.589 32.500 0.107 0.000 0.713 141 K HN 0.158 nan 8.250 nan 0.000 0.439 142 H N 0.417 119.626 119.070 0.231 0.000 2.387 142 H HA -0.113 4.447 4.556 0.007 0.000 0.299 142 H C 2.181 177.684 175.328 0.293 0.000 1.099 142 H CA 1.652 57.859 56.048 0.266 0.000 1.315 142 H CB -0.160 29.814 29.762 0.354 0.000 1.380 142 H HN 0.246 nan 8.280 nan 0.000 0.513 143 I N -0.337 120.452 120.570 0.364 0.000 2.163 143 I HA -0.278 3.897 4.170 0.008 0.000 0.240 143 I C 2.671 178.955 176.117 0.278 0.000 1.081 143 I CA 1.209 62.679 61.300 0.283 0.000 1.353 143 I CB -0.315 37.808 38.000 0.205 0.000 1.054 143 I HN 0.286 nan 8.210 nan 0.000 0.407 144 W N 1.892 123.268 121.300 0.126 0.000 2.318 144 W HA -0.284 4.381 4.660 0.008 0.000 0.313 144 W C 2.283 178.852 176.519 0.083 0.000 1.221 144 W CA 1.685 59.082 57.345 0.086 0.000 1.266 144 W CB -0.622 28.870 29.460 0.052 0.000 1.150 144 W HN 0.024 nan 8.180 nan 0.000 0.496 145 M N -0.735 118.549 119.600 -0.527 0.000 2.067 145 M HA -0.160 4.325 4.480 0.008 0.000 0.260 145 M C 2.237 178.276 176.300 -0.435 0.000 1.069 145 M CA 1.980 56.790 55.300 -0.818 0.000 1.117 145 M CB -1.126 31.016 32.600 -0.763 0.000 1.334 145 M HN -0.025 nan 8.290 nan 0.000 0.407 146 F N 0.614 120.513 119.950 -0.086 0.000 2.186 146 F HA -0.139 4.393 4.527 0.007 0.000 0.299 146 F C 2.520 178.367 175.800 0.078 0.000 1.090 146 F CA 1.072 59.063 58.000 -0.016 0.000 1.307 146 F CB -0.384 38.591 39.000 -0.043 0.000 1.019 146 F HN 0.003 nan 8.300 nan 0.000 0.489 147 K N 0.347 120.875 120.400 0.213 0.000 2.026 147 K HA -0.119 4.206 4.320 0.008 0.000 0.208 147 K C 2.348 179.034 176.600 0.142 0.000 1.048 147 K CA 1.255 57.650 56.287 0.180 0.000 0.929 147 K CB -0.852 31.752 32.500 0.174 0.000 0.713 147 K HN 0.256 nan 8.250 nan 0.000 0.439 148 A N 1.176 124.040 122.820 0.073 0.000 1.908 148 A HA -0.191 4.134 4.320 0.008 0.000 0.218 148 A C 2.065 179.681 177.584 0.054 0.000 1.181 148 A CA 1.367 53.432 52.037 0.047 0.000 0.627 148 A CB -0.816 18.161 19.000 -0.039 0.000 0.818 148 A HN 0.360 nan 8.150 nan 0.000 0.445 149 F N 0.427 120.321 119.950 -0.094 0.000 2.161 149 F HA -0.138 4.394 4.527 0.009 0.000 0.300 149 F C 1.622 177.429 175.800 0.011 0.000 1.089 149 F CA 1.698 59.666 58.000 -0.053 0.000 1.282 149 F CB -0.117 38.843 39.000 -0.068 0.000 1.010 149 F HN 0.128 nan 8.300 nan 0.000 0.485 150 L N 0.141 121.480 121.223 0.192 0.000 2.610 150 L HA 0.145 4.489 4.340 0.008 0.000 0.232 150 L C 1.603 178.480 176.870 0.010 0.000 1.149 150 L CA 0.673 55.572 54.840 0.098 0.000 0.872 150 L CB -1.009 41.164 42.059 0.191 0.000 0.992 150 L HN 0.497 nan 8.230 nan 0.000 0.447 151 G N 0.625 109.422 108.800 -0.006 0.000 2.147 151 G HA2 -0.268 3.697 3.960 0.008 0.000 0.244 151 G HA3 -0.268 3.697 3.960 0.008 0.000 0.244 151 G C 0.065 174.987 174.900 0.037 0.000 1.005 151 G CA 0.192 45.292 45.100 0.000 0.000 0.713 151 G HN 0.439 nan 8.290 nan 0.000 0.515 152 K N -0.429 120.011 120.400 0.067 0.000 2.400 152 K HA 0.836 5.161 4.320 0.008 0.000 0.246 152 K C 0.441 177.107 176.600 0.111 0.000 0.995 152 K CA -0.461 55.873 56.287 0.079 0.000 0.840 152 K CB 1.922 34.470 32.500 0.079 0.000 1.293 152 K HN 0.573 nan 8.250 nan 0.000 0.445 153 A N 1.474 124.356 122.820 0.105 0.000 2.346 153 A HA 0.259 4.584 4.320 0.008 0.000 0.252 153 A C -1.720 175.952 177.584 0.146 0.000 1.089 153 A CA -1.026 51.088 52.037 0.127 0.000 0.797 153 A CB -0.373 18.677 19.000 0.084 0.000 1.047 153 A HN 0.542 nan 8.150 nan 0.000 0.494 154 P HA -0.058 nan 4.420 nan 0.000 0.216 154 P C 0.750 178.124 177.300 0.124 0.000 1.153 154 P CA 1.162 64.374 63.100 0.187 0.000 0.848 154 P CB 0.040 31.867 31.700 0.211 0.000 0.787 155 L N -1.256 120.021 121.223 0.089 0.000 2.667 155 L HA 0.188 4.533 4.340 0.008 0.000 0.232 155 L C 1.014 177.916 176.870 0.054 0.000 1.138 155 L CA -0.451 54.429 54.840 0.066 0.000 0.921 155 L CB -1.024 41.065 42.059 0.051 0.000 1.180 155 L HN 0.037 nan 8.230 nan 0.000 0.487 156 E N 0.000 120.235 120.200 0.059 0.000 2.725 156 E HA 0.000 4.355 4.350 0.008 0.000 0.291 156 E CA 0.000 56.429 56.400 0.049 0.000 0.976 156 E CB 0.000 29.733 29.700 0.054 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440