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 1wg0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSNYPLHQAC MENEFFKVQE LLHSKPSLLL QKDQDGRIPL HWSVSFQAHE DATA SEQUENCE ITSFLLSKME NVNLDDYPDD SGWTPFHIAC SVGNLEVVKS LYDRPLKPDL DATA SEQUENCE NKITNQGVTC LHLAVGKKWF EVSQFLIENG ASVRIKDKFN QIPLHRAASV DATA SEQUENCE GSLKLIELLC GLGKSAVNWQ DKQGWTPLFH ALAEGHGDAA VLLVEKYGAE DATA SEQUENCE YDLVDNKGAK AEDVALNEQV KKFFLNNVVD KLAAALEHHH HHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.119 0.000 1.302 2 S N 1.563 117.273 115.700 0.016 0.000 2.578 2 S HA 0.585 5.083 4.470 0.045 0.000 0.283 2 S C 0.671 175.233 174.600 -0.062 0.000 1.195 2 S CA -0.422 57.764 58.200 -0.023 0.000 1.050 2 S CB 1.209 64.391 63.200 -0.032 0.000 1.012 2 S HN 0.973 nan 8.310 nan 0.000 0.511 3 N N -0.680 117.918 118.700 -0.171 0.000 2.955 3 N HA -0.181 4.586 4.740 0.045 0.000 0.199 3 N C -1.150 173.959 175.510 -0.669 0.000 0.939 3 N CA 0.983 53.780 53.050 -0.421 0.000 1.028 3 N CB -0.804 37.351 38.487 -0.554 0.000 1.000 3 N HN 0.651 nan 8.380 nan 0.000 0.577 4 Y N -0.128 120.107 120.300 -0.109 0.000 2.470 4 Y HA 0.301 4.879 4.550 0.048 0.000 0.352 4 Y C -1.882 173.983 175.900 -0.058 0.000 0.967 4 Y CA -1.468 56.543 58.100 -0.147 0.000 1.121 4 Y CB 0.722 38.930 38.460 -0.419 0.000 1.149 4 Y HN 0.010 nan 8.280 nan 0.000 0.641 5 P HA -0.234 nan 4.420 nan 0.000 0.217 5 P C 1.685 179.038 177.300 0.088 0.000 1.148 5 P CA 1.162 64.288 63.100 0.044 0.000 0.828 5 P CB 0.688 32.395 31.700 0.011 0.000 0.783 6 L N -0.051 121.277 121.223 0.174 0.000 2.056 6 L HA -0.115 4.252 4.340 0.045 0.000 0.207 6 L C 2.646 179.633 176.870 0.196 0.000 1.078 6 L CA 1.819 56.764 54.840 0.175 0.000 0.749 6 L CB -1.642 40.532 42.059 0.192 0.000 0.901 6 L HN 0.022 nan 8.230 nan 0.000 0.433 7 H N -1.583 117.528 119.070 0.068 0.000 2.389 7 H HA -0.158 4.424 4.556 0.045 0.000 0.299 7 H C 2.055 177.255 175.328 -0.213 0.000 1.081 7 H CA 1.226 57.275 56.048 0.001 0.000 1.345 7 H CB 0.224 29.951 29.762 -0.059 0.000 1.393 7 H HN 0.385 nan 8.280 nan 0.000 0.520 8 Q N 1.453 121.223 119.800 -0.050 0.000 2.050 8 Q HA -0.077 4.290 4.340 0.045 0.000 0.202 8 Q C 2.443 178.378 176.000 -0.108 0.000 0.980 8 Q CA 1.666 57.373 55.803 -0.160 0.000 0.840 8 Q CB -0.343 28.332 28.738 -0.105 0.000 0.898 8 Q HN 0.409 nan 8.270 nan 0.000 0.424 9 A N -0.925 121.878 122.820 -0.027 0.000 2.070 9 A HA -0.174 4.173 4.320 0.045 0.000 0.220 9 A C 2.324 179.918 177.584 0.016 0.000 1.159 9 A CA 1.427 53.459 52.037 -0.007 0.000 0.656 9 A CB -0.921 18.088 19.000 0.017 0.000 0.800 9 A HN 0.594 nan 8.150 nan 0.000 0.453 10 C N -1.197 118.131 119.300 0.047 0.000 2.486 10 C HA -0.007 4.480 4.460 0.045 0.000 0.279 10 C C 2.844 177.884 174.990 0.083 0.000 1.302 10 C CA 1.120 60.209 59.018 0.118 0.000 1.720 10 C CB -1.148 26.725 27.740 0.221 0.000 2.030 10 C HN 0.665 nan 8.230 nan 0.000 0.490 11 M N 0.629 120.204 119.600 -0.042 0.000 2.080 11 M HA -0.149 4.358 4.480 0.045 0.000 0.260 11 M C 2.044 177.999 176.300 -0.575 0.000 1.068 11 M CA 1.666 56.719 55.300 -0.412 0.000 1.109 11 M CB -0.587 31.680 32.600 -0.555 0.000 1.342 11 M HN 0.324 nan 8.290 nan 0.000 0.405 12 E N -0.023 119.989 120.200 -0.313 0.000 2.347 12 E HA -0.119 4.258 4.350 0.045 0.000 0.196 12 E C 0.274 176.818 176.600 -0.094 0.000 1.008 12 E CA 0.412 56.686 56.400 -0.210 0.000 0.852 12 E CB -0.514 29.108 29.700 -0.129 0.000 0.783 12 E HN 0.453 nan 8.360 nan 0.000 0.505 13 N N 1.505 120.183 118.700 -0.037 0.000 2.814 13 N HA -0.176 4.592 4.740 0.045 0.000 0.247 13 N C -1.275 174.283 175.510 0.081 0.000 1.089 13 N CA 0.476 53.553 53.050 0.045 0.000 0.682 13 N CB -1.421 37.099 38.487 0.054 0.000 0.970 13 N HN 0.242 nan 8.380 nan 0.000 0.554 14 E N 0.598 120.847 120.200 0.081 0.000 2.069 14 E HA 0.087 4.464 4.350 0.045 0.000 0.254 14 E C 0.804 177.506 176.600 0.170 0.000 1.088 14 E CA -0.611 55.855 56.400 0.109 0.000 1.017 14 E CB -0.055 29.680 29.700 0.059 0.000 1.226 14 E HN 0.291 nan 8.360 nan 0.000 0.458 15 F N 1.965 121.926 119.950 0.019 0.000 2.126 15 F HA -0.246 4.309 4.527 0.046 0.000 0.299 15 F C 1.427 177.198 175.800 -0.049 0.000 1.096 15 F CA 1.280 59.266 58.000 -0.024 0.000 1.255 15 F CB -0.199 38.790 39.000 -0.018 0.000 0.997 15 F HN 0.417 nan 8.300 nan 0.000 0.479 16 F N 1.143 120.963 119.950 -0.218 0.000 2.146 16 F HA -0.108 4.447 4.527 0.046 0.000 0.298 16 F C 2.465 178.128 175.800 -0.228 0.000 1.096 16 F CA 2.174 59.965 58.000 -0.349 0.000 1.275 16 F CB -0.756 38.122 39.000 -0.203 0.000 1.008 16 F HN -0.010 nan 8.300 nan 0.000 0.480 17 K N 0.139 120.433 120.400 -0.176 0.000 2.002 17 K HA -0.143 4.204 4.320 0.045 0.000 0.209 17 K C 2.012 178.469 176.600 -0.238 0.000 1.048 17 K CA 1.873 58.024 56.287 -0.227 0.000 0.930 17 K CB -0.499 31.976 32.500 -0.041 0.000 0.714 17 K HN 0.195 nan 8.250 nan 0.000 0.438 18 V N 1.834 121.676 119.914 -0.120 0.000 2.278 18 V HA -0.345 3.802 4.120 0.045 0.000 0.251 18 V C 2.391 178.383 176.094 -0.170 0.000 1.062 18 V CA 2.151 64.418 62.300 -0.055 0.000 1.038 18 V CB -0.600 31.284 31.823 0.101 0.000 0.646 18 V HN 0.475 nan 8.190 nan 0.000 0.447 19 Q N -0.639 118.920 119.800 -0.401 0.000 2.124 19 Q HA -0.240 4.127 4.340 0.045 0.000 0.202 19 Q C 2.283 177.960 176.000 -0.537 0.000 0.977 19 Q CA 1.757 57.220 55.803 -0.567 0.000 0.850 19 Q CB -0.218 28.027 28.738 -0.822 0.000 0.901 19 Q HN 0.715 nan 8.270 nan 0.000 0.429 20 E N 0.573 120.467 120.200 -0.510 0.000 2.106 20 E HA -0.150 4.228 4.350 0.045 0.000 0.192 20 E C 2.064 178.573 176.600 -0.151 0.000 0.984 20 E CA 0.724 56.924 56.400 -0.334 0.000 0.806 20 E CB -0.025 29.410 29.700 -0.443 0.000 0.750 20 E HN 0.321 nan 8.360 nan 0.000 0.458 21 L N 0.578 121.715 121.223 -0.142 0.000 2.027 21 L HA -0.179 4.189 4.340 0.045 0.000 0.206 21 L C 2.298 179.161 176.870 -0.013 0.000 1.074 21 L CA 0.544 55.353 54.840 -0.051 0.000 0.745 21 L CB -0.326 41.717 42.059 -0.026 0.000 0.898 21 L HN 0.207 nan 8.230 nan 0.000 0.433 22 L N -0.577 120.625 121.223 -0.034 0.000 2.261 22 L HA -0.235 4.132 4.340 0.045 0.000 0.216 22 L C 2.303 179.214 176.870 0.068 0.000 1.114 22 L CA 1.876 56.722 54.840 0.010 0.000 0.777 22 L CB -1.448 40.627 42.059 0.027 0.000 0.910 22 L HN 0.435 nan 8.230 nan 0.000 0.440 23 H N -1.457 117.616 119.070 0.006 0.000 2.465 23 H HA -0.032 4.551 4.556 0.046 0.000 0.289 23 H C 2.304 177.627 175.328 -0.009 0.000 1.022 23 H CA 0.923 56.969 56.048 -0.003 0.000 1.340 23 H CB 0.576 30.319 29.762 -0.032 0.000 1.437 23 H HN 0.371 nan 8.280 nan 0.000 0.539 24 S N 0.858 116.622 115.700 0.107 0.000 2.425 24 S HA -0.039 4.458 4.470 0.045 0.000 0.225 24 S C 0.707 175.333 174.600 0.043 0.000 1.024 24 S CA 0.259 58.490 58.200 0.052 0.000 0.951 24 S CB 0.081 63.295 63.200 0.023 0.000 0.796 24 S HN 0.392 nan 8.310 nan 0.000 0.498 25 K N 0.110 120.540 120.400 0.049 0.000 2.834 25 K HA 0.375 4.723 4.320 0.045 0.000 0.259 25 K C -3.198 173.434 176.600 0.054 0.000 1.158 25 K CA -1.568 54.746 56.287 0.045 0.000 1.068 25 K CB 1.516 34.037 32.500 0.035 0.000 1.324 25 K HN -0.112 nan 8.250 nan 0.000 0.552 26 P HA -0.253 nan 4.420 nan 0.000 0.218 26 P C 1.396 178.725 177.300 0.049 0.000 1.148 26 P CA 1.615 64.749 63.100 0.057 0.000 0.822 26 P CB 0.187 31.922 31.700 0.057 0.000 0.784 27 S N -1.045 114.686 115.700 0.051 0.000 2.462 27 S HA -0.158 4.339 4.470 0.045 0.000 0.243 27 S C 1.587 176.231 174.600 0.075 0.000 1.003 27 S CA 1.143 59.377 58.200 0.057 0.000 0.970 27 S CB -1.435 61.798 63.200 0.055 0.000 0.762 27 S HN 0.004 nan 8.310 nan 0.000 0.510 28 L N 0.577 121.848 121.223 0.081 0.000 2.465 28 L HA 0.220 4.588 4.340 0.045 0.000 0.224 28 L C 2.136 179.062 176.870 0.093 0.000 1.145 28 L CA 0.552 55.461 54.840 0.116 0.000 0.834 28 L CB -1.186 40.946 42.059 0.121 0.000 0.944 28 L HN 0.292 nan 8.230 nan 0.000 0.451 29 L N -0.132 121.120 121.223 0.048 0.000 1.978 29 L HA -0.206 4.161 4.340 0.045 0.000 0.218 29 L C 1.563 178.416 176.870 -0.029 0.000 1.075 29 L CA 2.051 56.892 54.840 0.001 0.000 0.767 29 L CB -0.376 41.669 42.059 -0.022 0.000 0.890 29 L HN 0.239 nan 8.230 nan 0.000 0.434 30 L N -0.410 120.810 121.223 -0.005 0.000 2.928 30 L HA 0.264 4.632 4.340 0.045 0.000 0.246 30 L C 0.455 177.397 176.870 0.120 0.000 1.239 30 L CA -0.278 54.545 54.840 -0.028 0.000 1.035 30 L CB -0.193 41.831 42.059 -0.059 0.000 1.360 30 L HN 0.351 nan 8.230 nan 0.000 0.529 31 Q N 2.084 121.992 119.800 0.179 0.000 2.314 31 Q HA 0.207 4.575 4.340 0.045 0.000 0.258 31 Q C -0.582 175.651 176.000 0.389 0.000 0.954 31 Q CA -0.133 55.843 55.803 0.288 0.000 0.890 31 Q CB 0.961 29.905 28.738 0.343 0.000 1.210 31 Q HN 0.221 nan 8.270 nan 0.000 0.410 32 K N 3.504 124.098 120.400 0.322 0.000 2.211 32 K HA 0.152 4.499 4.320 0.045 0.000 0.275 32 K C -0.565 176.087 176.600 0.087 0.000 1.024 32 K CA -0.710 55.737 56.287 0.266 0.000 0.887 32 K CB 0.944 33.561 32.500 0.195 0.000 1.084 32 K HN 0.683 nan 8.250 nan 0.000 0.463 33 D N 1.646 121.948 120.400 -0.163 0.000 2.376 33 D HA -0.062 4.606 4.640 0.045 0.000 0.268 33 D C 0.775 176.756 176.300 -0.532 0.000 1.252 33 D CA -0.066 53.321 54.000 -1.022 0.000 1.041 33 D CB 0.369 40.544 40.800 -1.041 0.000 1.109 33 D HN 0.310 nan 8.370 nan 0.000 0.552 34 Q N -0.820 118.643 119.800 -0.561 0.000 2.135 34 Q HA -0.054 4.313 4.340 0.045 0.000 0.204 34 Q C 0.694 176.644 176.000 -0.083 0.000 0.981 34 Q CA 1.630 57.338 55.803 -0.158 0.000 0.856 34 Q CB -0.190 28.507 28.738 -0.069 0.000 0.902 34 Q HN 0.470 nan 8.270 nan 0.000 0.425 35 D N -1.225 119.125 120.400 -0.084 0.000 2.325 35 D HA 0.148 4.816 4.640 0.045 0.000 0.225 35 D C 0.650 176.903 176.300 -0.079 0.000 1.096 35 D CA 0.739 54.705 54.000 -0.057 0.000 0.844 35 D CB 0.482 41.261 40.800 -0.034 0.000 0.925 35 D HN 0.396 nan 8.370 nan 0.000 0.513 36 G N 1.732 110.497 108.800 -0.058 0.000 2.148 36 G HA2 -0.336 3.651 3.960 0.045 0.000 0.254 36 G HA3 -0.336 3.651 3.960 0.045 0.000 0.254 36 G C 0.370 175.243 174.900 -0.046 0.000 0.981 36 G CA -0.155 44.932 45.100 -0.021 0.000 0.670 36 G HN 0.301 nan 8.290 nan 0.000 0.528 37 R N 0.046 120.481 120.500 -0.109 0.000 2.457 37 R HA 0.694 5.061 4.340 0.045 0.000 0.284 37 R C 1.145 177.583 176.300 0.230 0.000 1.024 37 R CA -0.184 55.754 56.100 -0.270 0.000 1.025 37 R CB 0.962 30.965 30.300 -0.495 0.000 1.063 37 R HN 0.565 nan 8.270 nan 0.000 0.493 38 I N -1.054 119.753 120.570 0.394 0.000 3.076 38 I HA 0.454 4.652 4.170 0.045 0.000 0.313 38 I C -2.036 174.075 176.117 -0.009 0.000 1.053 38 I CA -3.066 58.355 61.300 0.201 0.000 1.048 38 I CB 1.481 39.539 38.000 0.097 0.000 1.264 38 I HN 0.243 nan 8.210 nan 0.000 0.498 39 P HA -0.223 nan 4.420 nan 0.000 0.217 39 P C 1.822 179.148 177.300 0.042 0.000 1.158 39 P CA 1.337 64.348 63.100 -0.148 0.000 0.887 39 P CB 0.019 31.633 31.700 -0.142 0.000 0.792 40 L N -1.262 119.937 121.223 -0.040 0.000 2.137 40 L HA -0.242 4.125 4.340 0.045 0.000 0.213 40 L C 2.289 179.110 176.870 -0.082 0.000 1.085 40 L CA 1.962 56.758 54.840 -0.074 0.000 0.760 40 L CB -1.251 40.708 42.059 -0.167 0.000 0.893 40 L HN 0.158 nan 8.230 nan 0.000 0.434 41 H N -2.154 116.855 119.070 -0.100 0.000 2.321 41 H HA -0.187 4.394 4.556 0.041 0.000 0.300 41 H C 1.984 177.149 175.328 -0.271 0.000 1.087 41 H CA 2.399 58.308 56.048 -0.233 0.000 1.319 41 H CB -0.425 29.081 29.762 -0.426 0.000 1.379 41 H HN 0.508 nan 8.280 nan 0.000 0.501 42 W N 1.193 122.610 121.300 0.195 0.000 2.409 42 W HA -0.154 4.538 4.660 0.054 0.000 0.299 42 W C 3.062 179.717 176.519 0.227 0.000 1.203 42 W CA 1.172 58.654 57.345 0.228 0.000 1.298 42 W CB -0.313 29.291 29.460 0.240 0.000 1.127 42 W HN 0.161 nan 8.180 nan 0.000 0.528 43 S N 0.229 116.120 115.700 0.319 0.000 2.356 43 S HA -0.201 4.296 4.470 0.045 0.000 0.223 43 S C 1.777 176.438 174.600 0.101 0.000 1.032 43 S CA 1.642 59.961 58.200 0.199 0.000 1.005 43 S CB -1.159 62.103 63.200 0.103 0.000 0.867 43 S HN 0.071 nan 8.310 nan 0.000 0.449 44 V N 1.723 121.653 119.914 0.026 0.000 2.358 44 V HA -0.114 4.033 4.120 0.045 0.000 0.246 44 V C 3.003 179.059 176.094 -0.063 0.000 1.047 44 V CA 1.913 64.177 62.300 -0.060 0.000 1.035 44 V CB -1.192 30.585 31.823 -0.076 0.000 0.658 44 V HN 0.673 nan 8.190 nan 0.000 0.452 45 S N -0.481 115.193 115.700 -0.043 0.000 2.368 45 S HA -0.108 4.389 4.470 0.045 0.000 0.225 45 S C 1.417 175.859 174.600 -0.263 0.000 1.030 45 S CA 1.507 59.605 58.200 -0.171 0.000 0.999 45 S CB -0.295 62.756 63.200 -0.249 0.000 0.844 45 S HN 0.553 nan 8.310 nan 0.000 0.459 46 F N 1.829 121.831 119.950 0.086 0.000 2.645 46 F HA 0.394 4.950 4.527 0.048 0.000 0.300 46 F C 0.860 176.685 175.800 0.040 0.000 1.115 46 F CA -0.218 57.833 58.000 0.086 0.000 1.355 46 F CB -0.389 38.688 39.000 0.127 0.000 1.026 46 F HN 0.177 nan 8.300 nan 0.000 0.536 47 Q N 0.035 119.869 119.800 0.056 0.000 2.435 47 Q HA -0.235 4.133 4.340 0.045 0.000 0.312 47 Q C 0.299 176.300 176.000 0.001 0.000 1.333 47 Q CA 0.403 56.156 55.803 -0.084 0.000 0.883 47 Q CB -1.488 27.265 28.738 0.025 0.000 1.170 47 Q HN 0.430 nan 8.270 nan 0.000 0.443 48 A N 0.194 123.035 122.820 0.035 0.000 2.922 48 A HA 0.323 4.670 4.320 0.045 0.000 0.298 48 A C 0.411 177.990 177.584 -0.009 0.000 1.588 48 A CA -0.343 51.745 52.037 0.085 0.000 1.288 48 A CB 0.003 19.060 19.000 0.095 0.000 1.130 48 A HN 0.432 nan 8.150 nan 0.000 0.557 49 H N 0.685 119.725 119.070 -0.050 0.000 2.353 49 H HA -0.187 4.397 4.556 0.047 0.000 0.298 49 H C 1.879 177.123 175.328 -0.140 0.000 1.103 49 H CA 2.175 58.177 56.048 -0.077 0.000 1.293 49 H CB 0.038 29.758 29.762 -0.069 0.000 1.372 49 H HN 0.724 nan 8.280 nan 0.000 0.501 50 E N 0.550 120.696 120.200 -0.090 0.000 2.077 50 E HA -0.105 4.272 4.350 0.045 0.000 0.193 50 E C 1.983 178.213 176.600 -0.617 0.000 0.989 50 E CA 1.149 57.308 56.400 -0.402 0.000 0.800 50 E CB -0.196 29.167 29.700 -0.561 0.000 0.746 50 E HN 0.491 nan 8.360 nan 0.000 0.452 51 I N -0.248 120.069 120.570 -0.421 0.000 2.286 51 I HA -0.210 3.987 4.170 0.045 0.000 0.245 51 I C 2.235 178.352 176.117 -0.001 0.000 1.104 51 I CA 1.240 62.430 61.300 -0.183 0.000 1.397 51 I CB -0.492 37.510 38.000 0.004 0.000 1.072 51 I HN 0.124 nan 8.210 nan 0.000 0.417 52 T N 0.397 114.931 114.554 -0.034 0.000 2.635 52 T HA -0.191 4.186 4.350 0.045 0.000 0.267 52 T C 2.143 176.840 174.700 -0.005 0.000 1.040 52 T CA 2.051 64.138 62.100 -0.023 0.000 1.156 52 T CB -0.246 68.579 68.868 -0.072 0.000 0.863 52 T HN 0.267 nan 8.240 nan 0.000 0.430 53 S N 0.732 116.426 115.700 -0.010 0.000 2.383 53 S HA -0.076 4.421 4.470 0.045 0.000 0.229 53 S C 1.636 176.279 174.600 0.072 0.000 1.030 53 S CA 0.991 59.202 58.200 0.017 0.000 1.002 53 S CB -0.480 62.729 63.200 0.015 0.000 0.829 53 S HN 0.488 nan 8.310 nan 0.000 0.467 54 F N 2.120 122.041 119.950 -0.047 0.000 2.146 54 F HA 0.034 4.589 4.527 0.046 0.000 0.298 54 F C 1.778 177.594 175.800 0.027 0.000 1.096 54 F CA 0.973 58.998 58.000 0.042 0.000 1.275 54 F CB -0.363 38.743 39.000 0.177 0.000 1.008 54 F HN 0.092 nan 8.300 nan 0.000 0.480 55 L N -0.359 120.895 121.223 0.052 0.000 2.017 55 L HA -0.254 4.113 4.340 0.045 0.000 0.208 55 L C 2.488 179.277 176.870 -0.136 0.000 1.073 55 L CA 1.313 56.114 54.840 -0.066 0.000 0.745 55 L CB -0.928 41.128 42.059 -0.006 0.000 0.894 55 L HN 0.194 nan 8.230 nan 0.000 0.432 56 L N -0.167 121.001 121.223 -0.091 0.000 2.042 56 L HA -0.218 4.149 4.340 0.045 0.000 0.210 56 L C 2.846 179.647 176.870 -0.115 0.000 1.076 56 L CA 1.626 56.412 54.840 -0.090 0.000 0.749 56 L CB -0.699 41.328 42.059 -0.054 0.000 0.893 56 L HN 0.408 nan 8.230 nan 0.000 0.432 57 S N -0.907 114.708 115.700 -0.141 0.000 2.469 57 S HA -0.126 4.371 4.470 0.045 0.000 0.238 57 S C 1.757 176.233 174.600 -0.206 0.000 0.998 57 S CA 0.766 58.874 58.200 -0.153 0.000 0.957 57 S CB -0.149 62.962 63.200 -0.149 0.000 0.764 57 S HN 0.346 nan 8.310 nan 0.000 0.514 58 K N 0.069 120.310 120.400 -0.264 0.000 2.353 58 K HA 0.356 4.703 4.320 0.045 0.000 0.195 58 K C 0.531 177.043 176.600 -0.146 0.000 1.031 58 K CA 0.190 56.336 56.287 -0.234 0.000 1.079 58 K CB 0.127 32.437 32.500 -0.317 0.000 0.857 58 K HN 0.497 nan 8.250 nan 0.000 0.535 59 M N 0.984 120.505 119.600 -0.132 0.000 2.771 59 M HA 0.102 4.609 4.480 0.045 0.000 0.341 59 M C 0.638 176.893 176.300 -0.075 0.000 1.226 59 M CA -0.078 55.161 55.300 -0.103 0.000 0.955 59 M CB 0.723 33.250 32.600 -0.121 0.000 1.318 59 M HN -0.083 nan 8.290 nan 0.000 0.514 60 E N 1.323 121.481 120.200 -0.070 0.000 2.136 60 E HA -0.216 4.161 4.350 0.045 0.000 0.208 60 E C 0.344 176.919 176.600 -0.042 0.000 1.035 60 E CA 1.444 57.812 56.400 -0.054 0.000 0.838 60 E CB -0.252 29.420 29.700 -0.047 0.000 0.748 60 E HN 0.544 nan 8.360 nan 0.000 0.459 61 N N -0.003 118.679 118.700 -0.031 0.000 2.453 61 N HA 0.119 4.887 4.740 0.045 0.000 0.270 61 N C -1.035 174.476 175.510 0.002 0.000 1.195 61 N CA 0.015 53.055 53.050 -0.017 0.000 0.902 61 N CB 1.167 39.649 38.487 -0.009 0.000 1.186 61 N HN -0.145 nan 8.380 nan 0.000 0.510 62 V N 0.911 120.824 119.914 -0.002 0.000 2.357 62 V HA 0.272 4.420 4.120 0.045 0.000 0.284 62 V C 0.098 176.220 176.094 0.046 0.000 1.018 62 V CA -1.136 61.190 62.300 0.044 0.000 0.841 62 V CB 1.573 33.397 31.823 0.002 0.000 0.991 62 V HN 0.224 nan 8.190 nan 0.000 0.437 63 N N 4.346 123.095 118.700 0.083 0.000 2.401 63 N HA 0.215 4.982 4.740 0.045 0.000 0.255 63 N C 1.011 176.592 175.510 0.119 0.000 1.110 63 N CA -0.096 52.981 53.050 0.045 0.000 0.949 63 N CB 1.265 39.762 38.487 0.016 0.000 1.110 63 N HN 0.661 nan 8.380 nan 0.000 0.490 64 L N 2.071 123.330 121.223 0.060 0.000 2.263 64 L HA -0.182 4.186 4.340 0.045 0.000 0.216 64 L C 1.148 178.102 176.870 0.141 0.000 1.111 64 L CA 0.897 55.798 54.840 0.102 0.000 0.773 64 L CB -0.181 41.890 42.059 0.019 0.000 0.906 64 L HN 0.433 nan 8.230 nan 0.000 0.439 65 D N -0.105 120.335 120.400 0.066 0.000 2.264 65 D HA -0.131 4.536 4.640 0.045 0.000 0.208 65 D C 1.440 177.764 176.300 0.039 0.000 0.966 65 D CA 0.914 54.946 54.000 0.054 0.000 0.864 65 D CB -0.120 40.683 40.800 0.005 0.000 0.933 65 D HN 0.330 nan 8.370 nan 0.000 0.499 66 D N -0.646 119.752 120.400 -0.003 0.000 2.363 66 D HA -0.072 4.595 4.640 0.045 0.000 0.226 66 D C -0.032 175.978 176.300 -0.484 0.000 1.020 66 D CA 0.290 54.154 54.000 -0.225 0.000 0.892 66 D CB 0.000 40.615 40.800 -0.308 0.000 0.900 66 D HN 0.343 nan 8.370 nan 0.000 0.531 67 Y N 0.538 120.891 120.300 0.089 0.000 2.525 67 Y HA 0.245 4.822 4.550 0.046 0.000 0.365 67 Y C -2.187 173.857 175.900 0.241 0.000 0.929 67 Y CA -2.100 56.087 58.100 0.146 0.000 1.196 67 Y CB 0.972 39.507 38.460 0.126 0.000 1.232 67 Y HN -0.119 nan 8.280 nan 0.000 0.613 68 P HA 0.104 nan 4.420 nan 0.000 0.284 68 P C -0.373 177.050 177.300 0.205 0.000 1.253 68 P CA -0.241 63.020 63.100 0.268 0.000 0.800 68 P CB 1.836 33.637 31.700 0.168 0.000 0.961 69 D N 1.483 121.977 120.400 0.157 0.000 2.414 69 D HA 0.012 4.679 4.640 0.045 0.000 0.259 69 D C 0.608 176.919 176.300 0.018 0.000 1.269 69 D CA -0.117 53.867 54.000 -0.026 0.000 1.028 69 D CB -0.293 40.351 40.800 -0.260 0.000 1.093 69 D HN 0.159 nan 8.370 nan 0.000 0.545 70 D N -1.146 119.241 120.400 -0.022 0.000 2.309 70 D HA -0.119 4.549 4.640 0.045 0.000 0.212 70 D C 1.476 177.784 176.300 0.014 0.000 0.968 70 D CA 0.835 54.834 54.000 -0.003 0.000 0.882 70 D CB -0.203 40.586 40.800 -0.017 0.000 0.918 70 D HN 0.291 nan 8.370 nan 0.000 0.503 71 S N -1.485 114.226 115.700 0.019 0.000 2.528 71 S HA 0.220 4.717 4.470 0.045 0.000 0.219 71 S C 1.539 176.260 174.600 0.201 0.000 0.985 71 S CA 0.902 59.150 58.200 0.080 0.000 0.914 71 S CB 0.122 63.312 63.200 -0.017 0.000 0.776 71 S HN 0.413 nan 8.310 nan 0.000 0.526 72 G N -0.182 108.719 108.800 0.168 0.000 2.195 72 G HA2 -0.210 3.777 3.960 0.045 0.000 0.224 72 G HA3 -0.210 3.777 3.960 0.045 0.000 0.224 72 G C -0.257 174.715 174.900 0.120 0.000 0.990 72 G CA -0.165 45.004 45.100 0.114 0.000 0.639 72 G HN 0.399 nan 8.290 nan 0.000 0.514 73 W N 2.628 123.883 121.300 -0.075 0.000 2.345 73 W HA 0.575 5.282 4.660 0.078 0.000 0.308 73 W C 1.199 177.902 176.519 0.307 0.000 1.273 73 W CA 0.329 57.671 57.345 -0.005 0.000 1.243 73 W CB 0.601 30.049 29.460 -0.019 0.000 1.260 73 W HN 0.386 nan 8.180 nan 0.000 0.509 74 T N 0.961 115.938 114.554 0.704 0.000 2.881 74 T HA 0.333 4.710 4.350 0.045 0.000 0.278 74 T C -1.857 173.037 174.700 0.324 0.000 0.982 74 T CA -1.931 60.468 62.100 0.499 0.000 0.989 74 T CB 1.781 70.853 68.868 0.340 0.000 1.058 74 T HN 0.084 nan 8.240 nan 0.000 0.529 75 P HA 0.026 nan 4.420 nan 0.000 0.222 75 P C 0.924 178.264 177.300 0.065 0.000 1.147 75 P CA 0.431 63.420 63.100 -0.185 0.000 0.790 75 P CB -0.100 31.388 31.700 -0.354 0.000 0.780 76 F N -0.732 119.193 119.950 -0.040 0.000 2.259 76 F HA -0.122 4.422 4.527 0.029 0.000 0.298 76 F C 2.267 178.039 175.800 -0.048 0.000 1.088 76 F CA 1.385 59.349 58.000 -0.061 0.000 1.358 76 F CB -0.484 38.455 39.000 -0.101 0.000 1.040 76 F HN 0.026 nan 8.300 nan 0.000 0.505 77 H N -0.123 118.967 119.070 0.032 0.000 2.389 77 H HA -0.099 4.465 4.556 0.013 0.000 0.299 77 H C 2.424 177.752 175.328 -0.001 0.000 1.081 77 H CA 1.751 57.727 56.048 -0.119 0.000 1.345 77 H CB -0.140 29.506 29.762 -0.192 0.000 1.393 77 H HN 0.207 nan 8.280 nan 0.000 0.520 78 I N 0.685 121.447 120.570 0.319 0.000 2.202 78 I HA -0.188 4.009 4.170 0.045 0.000 0.242 78 I C 2.813 178.961 176.117 0.051 0.000 1.091 78 I CA 1.003 62.472 61.300 0.282 0.000 1.368 78 I CB -1.321 36.774 38.000 0.158 0.000 1.058 78 I HN 0.091 nan 8.210 nan 0.000 0.410 79 A N 0.906 123.675 122.820 -0.086 0.000 1.859 79 A HA -0.280 4.067 4.320 0.045 0.000 0.217 79 A C 2.591 180.033 177.584 -0.238 0.000 1.198 79 A CA 2.411 54.332 52.037 -0.194 0.000 0.629 79 A CB -1.380 17.467 19.000 -0.254 0.000 0.830 79 A HN 0.547 nan 8.150 nan 0.000 0.446 80 C N -1.046 118.049 119.300 -0.341 0.000 2.411 80 C HA -0.037 4.451 4.460 0.045 0.000 0.279 80 C C 3.263 178.246 174.990 -0.011 0.000 1.288 80 C CA 1.317 60.184 59.018 -0.252 0.000 1.764 80 C CB -1.370 26.166 27.740 -0.340 0.000 1.974 80 C HN 0.691 nan 8.230 nan 0.000 0.498 81 S N 0.211 115.954 115.700 0.071 0.000 2.395 81 S HA -0.069 4.429 4.470 0.045 0.000 0.225 81 S C 1.790 176.576 174.600 0.310 0.000 1.027 81 S CA 1.256 59.607 58.200 0.253 0.000 0.965 81 S CB -0.069 63.373 63.200 0.403 0.000 0.812 81 S HN 0.429 nan 8.310 nan 0.000 0.482 82 V N 0.739 120.712 119.914 0.097 0.000 2.548 82 V HA 0.153 4.300 4.120 0.045 0.000 0.249 82 V C 2.037 177.915 176.094 -0.360 0.000 1.055 82 V CA 1.153 63.448 62.300 -0.008 0.000 1.065 82 V CB -1.081 30.682 31.823 -0.100 0.000 0.681 82 V HN 0.712 nan 8.190 nan 0.000 0.462 83 G N 0.862 109.279 108.800 -0.639 0.000 2.176 83 G HA2 -0.321 3.666 3.960 0.045 0.000 0.253 83 G HA3 -0.321 3.666 3.960 0.045 0.000 0.253 83 G C 0.161 174.545 174.900 -0.860 0.000 0.979 83 G CA 0.292 44.552 45.100 -1.400 0.000 0.641 83 G HN 0.609 nan 8.290 nan 0.000 0.530 84 N N 0.637 119.028 118.700 -0.514 0.000 2.448 84 N HA 0.427 5.194 4.740 0.045 0.000 0.250 84 N C 1.614 176.952 175.510 -0.286 0.000 1.136 84 N CA -0.266 52.586 53.050 -0.331 0.000 0.953 84 N CB 0.405 38.774 38.487 -0.198 0.000 1.251 84 N HN 0.221 nan 8.380 nan 0.000 0.502 85 L N 3.277 124.332 121.223 -0.280 0.000 2.043 85 L HA -0.165 4.202 4.340 0.045 0.000 0.212 85 L C 1.752 178.451 176.870 -0.285 0.000 1.075 85 L CA 1.872 56.534 54.840 -0.297 0.000 0.752 85 L CB -0.401 41.516 42.059 -0.236 0.000 0.891 85 L HN 0.603 nan 8.230 nan 0.000 0.432 86 E N -0.574 119.522 120.200 -0.172 0.000 2.110 86 E HA -0.149 4.228 4.350 0.045 0.000 0.193 86 E C 2.347 178.892 176.600 -0.093 0.000 0.988 86 E CA 1.478 57.813 56.400 -0.108 0.000 0.804 86 E CB -0.510 29.174 29.700 -0.027 0.000 0.745 86 E HN 0.455 nan 8.360 nan 0.000 0.458 87 V N 0.722 120.571 119.914 -0.108 0.000 2.379 87 V HA -0.184 3.963 4.120 0.045 0.000 0.245 87 V C 2.527 178.566 176.094 -0.092 0.000 1.044 87 V CA 1.075 63.304 62.300 -0.118 0.000 1.036 87 V CB -0.364 31.335 31.823 -0.207 0.000 0.664 87 V HN 0.059 nan 8.190 nan 0.000 0.453 88 V N -0.149 119.671 119.914 -0.157 0.000 2.332 88 V HA -0.302 3.845 4.120 0.045 0.000 0.248 88 V C 2.407 178.501 176.094 -0.001 0.000 1.055 88 V CA 2.054 64.291 62.300 -0.106 0.000 1.038 88 V CB -0.719 30.930 31.823 -0.290 0.000 0.651 88 V HN 0.539 nan 8.190 nan 0.000 0.450 89 K N 0.598 120.870 120.400 -0.213 0.000 2.148 89 K HA -0.133 4.214 4.320 0.045 0.000 0.204 89 K C 2.379 179.029 176.600 0.083 0.000 1.050 89 K CA 1.627 57.844 56.287 -0.118 0.000 0.942 89 K CB -0.261 32.115 32.500 -0.208 0.000 0.724 89 K HN 0.662 nan 8.250 nan 0.000 0.446 90 S N 0.836 116.558 115.700 0.037 0.000 2.414 90 S HA -0.021 4.476 4.470 0.045 0.000 0.227 90 S C 1.966 176.606 174.600 0.067 0.000 1.022 90 S CA 0.528 58.754 58.200 0.044 0.000 0.958 90 S CB -0.292 62.914 63.200 0.012 0.000 0.797 90 S HN 0.168 nan 8.310 nan 0.000 0.493 91 L N -0.854 120.445 121.223 0.126 0.000 2.179 91 L HA 0.079 4.447 4.340 0.045 0.000 0.208 91 L C 2.578 179.514 176.870 0.110 0.000 1.096 91 L CA 1.375 56.304 54.840 0.148 0.000 0.779 91 L CB -0.451 41.792 42.059 0.307 0.000 0.922 91 L HN 0.346 nan 8.230 nan 0.000 0.443 92 Y N 0.588 120.942 120.300 0.090 0.000 2.314 92 Y HA -0.123 4.449 4.550 0.038 0.000 0.294 92 Y C 1.262 177.171 175.900 0.016 0.000 1.119 92 Y CA 0.727 58.827 58.100 -0.001 0.000 1.179 92 Y CB 0.065 38.676 38.460 0.252 0.000 1.025 92 Y HN 0.101 nan 8.280 nan 0.000 0.541 93 D N 1.638 122.094 120.400 0.093 0.000 2.885 93 D HA 0.127 4.794 4.640 0.045 0.000 0.234 93 D C -0.620 175.638 176.300 -0.069 0.000 1.129 93 D CA 0.187 54.194 54.000 0.011 0.000 0.991 93 D CB -0.378 40.483 40.800 0.102 0.000 1.137 93 D HN 0.232 nan 8.370 nan 0.000 0.459 94 R N 0.647 121.049 120.500 -0.163 0.000 2.837 94 R HA 0.361 4.729 4.340 0.045 0.000 0.271 94 R C -1.711 174.494 176.300 -0.157 0.000 0.993 94 R CA -1.760 54.262 56.100 -0.131 0.000 0.931 94 R CB 0.832 31.061 30.300 -0.119 0.000 1.206 94 R HN -0.097 nan 8.270 nan 0.000 0.474 95 P HA -0.173 nan 4.420 nan 0.000 0.215 95 P C -0.187 177.038 177.300 -0.124 0.000 1.163 95 P CA 1.307 64.347 63.100 -0.101 0.000 0.894 95 P CB 0.211 31.869 31.700 -0.070 0.000 0.791 96 L N 0.055 121.205 121.223 -0.122 0.000 2.282 96 L HA 0.166 4.533 4.340 0.045 0.000 0.287 96 L C 0.593 177.345 176.870 -0.196 0.000 1.075 96 L CA -0.518 54.245 54.840 -0.128 0.000 0.839 96 L CB 0.265 42.274 42.059 -0.085 0.000 1.219 96 L HN -0.044 nan 8.230 nan 0.000 0.434 97 K N 3.868 124.117 120.400 -0.251 0.000 2.237 97 K HA 0.363 4.710 4.320 0.045 0.000 0.270 97 K C -2.257 174.172 176.600 -0.285 0.000 1.015 97 K CA -1.646 54.406 56.287 -0.392 0.000 0.949 97 K CB 0.509 32.727 32.500 -0.471 0.000 0.976 97 K HN 0.223 nan 8.250 nan 0.000 0.472 98 P HA 0.018 nan 4.420 nan 0.000 0.276 98 P C -0.960 176.248 177.300 -0.153 0.000 1.244 98 P CA -0.431 62.499 63.100 -0.283 0.000 0.801 98 P CB 0.481 31.828 31.700 -0.589 0.000 1.006 99 D N 1.759 122.104 120.400 -0.092 0.000 2.352 99 D HA 0.036 4.703 4.640 0.045 0.000 0.245 99 D C 1.061 177.357 176.300 -0.007 0.000 1.224 99 D CA 0.069 54.050 54.000 -0.032 0.000 0.879 99 D CB 0.206 40.998 40.800 -0.013 0.000 1.057 99 D HN 0.254 nan 8.370 nan 0.000 0.491 100 L N 3.310 124.547 121.223 0.025 0.000 2.447 100 L HA -0.139 4.229 4.340 0.045 0.000 0.225 100 L C 1.314 178.223 176.870 0.066 0.000 1.148 100 L CA 0.576 55.459 54.840 0.071 0.000 0.808 100 L CB -0.219 41.868 42.059 0.046 0.000 0.928 100 L HN 0.334 nan 8.230 nan 0.000 0.448 101 N N -0.411 118.319 118.700 0.050 0.000 2.205 101 N HA 0.020 4.788 4.740 0.045 0.000 0.201 101 N C 0.461 176.021 175.510 0.083 0.000 1.128 101 N CA 0.027 53.116 53.050 0.065 0.000 0.867 101 N CB 0.321 38.838 38.487 0.050 0.000 0.996 101 N HN 0.189 nan 8.380 nan 0.000 0.503 102 K N 1.881 122.325 120.400 0.074 0.000 2.550 102 K HA -0.015 4.333 4.320 0.045 0.000 0.280 102 K C 0.236 176.956 176.600 0.200 0.000 0.987 102 K CA 0.283 56.635 56.287 0.108 0.000 1.048 102 K CB 0.301 32.857 32.500 0.093 0.000 0.879 102 K HN 0.186 nan 8.250 nan 0.000 0.491 103 I N -0.075 120.581 120.570 0.143 0.000 2.863 103 I HA 0.483 4.680 4.170 0.045 0.000 0.311 103 I C 0.212 176.291 176.117 -0.063 0.000 1.026 103 I CA -0.959 60.381 61.300 0.066 0.000 1.077 103 I CB 1.898 39.902 38.000 0.006 0.000 1.262 103 I HN 0.689 nan 8.210 nan 0.000 0.461 104 T N -0.249 114.149 114.554 -0.261 0.000 2.824 104 T HA 0.254 4.631 4.350 0.045 0.000 0.277 104 T C 0.820 175.444 174.700 -0.127 0.000 0.975 104 T CA -0.329 61.579 62.100 -0.319 0.000 0.966 104 T CB 0.617 69.191 68.868 -0.490 0.000 1.054 104 T HN 0.688 nan 8.240 nan 0.000 0.533 105 N N 0.265 118.933 118.700 -0.053 0.000 2.258 105 N HA -0.098 4.669 4.740 0.045 0.000 0.187 105 N C 1.503 176.975 175.510 -0.064 0.000 1.012 105 N CA 1.192 54.224 53.050 -0.031 0.000 0.870 105 N CB -0.321 38.171 38.487 0.008 0.000 0.977 105 N HN 0.659 nan 8.380 nan 0.000 0.434 106 Q N -0.965 118.790 119.800 -0.074 0.000 2.204 106 Q HA 0.276 4.644 4.340 0.045 0.000 0.209 106 Q C 0.363 176.265 176.000 -0.164 0.000 0.861 106 Q CA -0.008 55.724 55.803 -0.118 0.000 0.971 106 Q CB 0.540 29.248 28.738 -0.050 0.000 1.095 106 Q HN 0.355 nan 8.270 nan 0.000 0.486 107 G N 1.176 109.888 108.800 -0.147 0.000 2.160 107 G HA2 -0.266 3.722 3.960 0.045 0.000 0.251 107 G HA3 -0.266 3.722 3.960 0.045 0.000 0.251 107 G C 0.190 174.971 174.900 -0.198 0.000 1.008 107 G CA 0.408 45.422 45.100 -0.143 0.000 0.724 107 G HN 0.405 nan 8.290 nan 0.000 0.514 108 V N -1.141 118.623 119.914 -0.249 0.000 2.532 108 V HA 0.945 5.093 4.120 0.045 0.000 0.295 108 V C 0.590 176.620 176.094 -0.107 0.000 1.041 108 V CA 0.271 62.355 62.300 -0.361 0.000 0.926 108 V CB 1.519 33.137 31.823 -0.342 0.000 0.992 108 V HN 1.061 nan 8.190 nan 0.000 0.457 109 T N 0.777 115.450 114.554 0.199 0.000 2.910 109 T HA 0.298 4.675 4.350 0.045 0.000 0.279 109 T C 1.137 175.936 174.700 0.165 0.000 0.989 109 T CA 0.205 62.448 62.100 0.238 0.000 0.968 109 T CB 1.005 70.024 68.868 0.252 0.000 1.135 109 T HN 0.805 nan 8.240 nan 0.000 0.562 110 C N -0.096 119.271 119.300 0.112 0.000 2.429 110 C HA -0.013 4.475 4.460 0.045 0.000 0.277 110 C C 2.721 177.716 174.990 0.007 0.000 1.262 110 C CA 0.518 59.538 59.018 0.004 0.000 1.733 110 C CB -1.662 26.027 27.740 -0.084 0.000 2.010 110 C HN 0.856 nan 8.230 nan 0.000 0.483 111 L N 0.082 121.311 121.223 0.010 0.000 2.131 111 L HA -0.148 4.219 4.340 0.045 0.000 0.210 111 L C 2.583 179.436 176.870 -0.029 0.000 1.092 111 L CA 1.947 56.765 54.840 -0.036 0.000 0.759 111 L CB -1.026 40.980 42.059 -0.088 0.000 0.903 111 L HN 0.449 nan 8.230 nan 0.000 0.435 112 H N -0.751 118.313 119.070 -0.010 0.000 2.353 112 H HA -0.100 4.470 4.556 0.023 0.000 0.300 112 H C 2.233 177.551 175.328 -0.017 0.000 1.090 112 H CA 2.155 58.197 56.048 -0.009 0.000 1.327 112 H CB -0.008 29.747 29.762 -0.011 0.000 1.383 112 H HN 0.362 nan 8.280 nan 0.000 0.508 113 L N -0.080 121.204 121.223 0.103 0.000 2.007 113 L HA -0.096 4.271 4.340 0.045 0.000 0.205 113 L C 3.033 179.959 176.870 0.092 0.000 1.073 113 L CA 0.960 55.840 54.840 0.065 0.000 0.744 113 L CB -0.636 41.419 42.059 -0.007 0.000 0.898 113 L HN 0.155 nan 8.230 nan 0.000 0.435 114 A N -0.070 122.813 122.820 0.105 0.000 1.892 114 A HA -0.200 4.147 4.320 0.045 0.000 0.218 114 A C 2.339 179.966 177.584 0.071 0.000 1.188 114 A CA 2.291 54.441 52.037 0.187 0.000 0.631 114 A CB -1.059 18.017 19.000 0.127 0.000 0.822 114 A HN 0.217 nan 8.150 nan 0.000 0.447 115 V N -0.237 119.686 119.914 0.015 0.000 2.358 115 V HA -0.156 3.991 4.120 0.045 0.000 0.246 115 V C 2.771 178.830 176.094 -0.059 0.000 1.047 115 V CA 1.885 64.168 62.300 -0.028 0.000 1.035 115 V CB -1.409 30.390 31.823 -0.041 0.000 0.658 115 V HN 0.639 nan 8.190 nan 0.000 0.452 116 G N -0.509 108.272 108.800 -0.031 0.000 2.470 116 G HA2 -0.176 3.811 3.960 0.045 0.000 0.220 116 G HA3 -0.176 3.811 3.960 0.045 0.000 0.220 116 G C 1.483 176.305 174.900 -0.131 0.000 1.121 116 G CA 0.379 45.452 45.100 -0.045 0.000 0.766 116 G HN 0.363 nan 8.290 nan 0.000 0.553 117 K N 0.142 120.403 120.400 -0.232 0.000 2.374 117 K HA 0.161 4.508 4.320 0.045 0.000 0.196 117 K C 0.591 176.682 176.600 -0.848 0.000 1.023 117 K CA -0.172 55.802 56.287 -0.521 0.000 1.103 117 K CB 0.372 32.526 32.500 -0.577 0.000 0.848 117 K HN 0.331 nan 8.250 nan 0.000 0.528 118 K N -0.192 119.920 120.400 -0.479 0.000 3.161 118 K HA -0.171 4.176 4.320 0.045 0.000 0.270 118 K C -1.088 175.350 176.600 -0.271 0.000 1.115 118 K CA 0.487 56.571 56.287 -0.338 0.000 0.789 118 K CB -1.836 30.471 32.500 -0.320 0.000 1.256 118 K HN 0.227 nan 8.250 nan 0.000 0.492 119 W N 1.027 122.351 121.300 0.040 0.000 2.316 119 W HA 0.269 4.953 4.660 0.040 0.000 0.339 119 W C 1.372 177.923 176.519 0.055 0.000 1.002 119 W CA -1.357 56.013 57.345 0.041 0.000 1.465 119 W CB 0.121 29.578 29.460 -0.004 0.000 1.300 119 W HN 0.156 nan 8.180 nan 0.000 0.378 120 F N 2.406 122.483 119.950 0.210 0.000 2.031 120 F HA -0.236 4.321 4.527 0.050 0.000 0.295 120 F C 2.007 177.874 175.800 0.111 0.000 1.133 120 F CA 2.155 60.224 58.000 0.115 0.000 1.188 120 F CB -0.088 38.959 39.000 0.079 0.000 0.974 120 F HN 0.165 nan 8.300 nan 0.000 0.473 121 E N 0.340 120.664 120.200 0.206 0.000 2.086 121 E HA -0.245 4.133 4.350 0.045 0.000 0.205 121 E C 2.252 178.831 176.600 -0.035 0.000 1.027 121 E CA 2.138 58.576 56.400 0.063 0.000 0.830 121 E CB -1.111 28.652 29.700 0.105 0.000 0.751 121 E HN 0.329 nan 8.360 nan 0.000 0.456 122 V N 0.531 120.444 119.914 -0.002 0.000 2.407 122 V HA -0.268 3.879 4.120 0.045 0.000 0.248 122 V C 2.197 178.291 176.094 0.000 0.000 1.055 122 V CA 2.017 64.306 62.300 -0.018 0.000 1.049 122 V CB -0.536 31.264 31.823 -0.039 0.000 0.662 122 V HN 0.223 nan 8.190 nan 0.000 0.455 123 S N -1.090 114.577 115.700 -0.054 0.000 2.383 123 S HA -0.256 4.242 4.470 0.045 0.000 0.227 123 S C 1.993 176.478 174.600 -0.190 0.000 1.026 123 S CA 1.547 59.678 58.200 -0.115 0.000 0.981 123 S CB -0.266 62.847 63.200 -0.145 0.000 0.818 123 S HN 0.649 nan 8.310 nan 0.000 0.472 124 Q N -0.358 119.248 119.800 -0.324 0.000 2.079 124 Q HA -0.115 4.252 4.340 0.045 0.000 0.200 124 Q C 1.913 177.845 176.000 -0.115 0.000 0.974 124 Q CA 1.229 56.849 55.803 -0.305 0.000 0.840 124 Q CB -0.191 28.279 28.738 -0.447 0.000 0.898 124 Q HN 0.567 nan 8.270 nan 0.000 0.430 125 F N 0.872 120.707 119.950 -0.191 0.000 2.095 125 F HA -0.241 4.311 4.527 0.043 0.000 0.298 125 F C 1.723 177.414 175.800 -0.182 0.000 1.104 125 F CA 1.357 59.263 58.000 -0.156 0.000 1.232 125 F CB -0.166 38.753 39.000 -0.135 0.000 0.987 125 F HN 0.036 nan 8.300 nan 0.000 0.475 126 L N -0.052 121.145 121.223 -0.043 0.000 1.976 126 L HA -0.257 4.110 4.340 0.045 0.000 0.209 126 L C 2.517 179.266 176.870 -0.201 0.000 1.071 126 L CA 1.661 56.419 54.840 -0.137 0.000 0.746 126 L CB -0.812 41.227 42.059 -0.034 0.000 0.890 126 L HN 0.146 nan 8.230 nan 0.000 0.432 127 I N -0.336 120.138 120.570 -0.159 0.000 2.264 127 I HA -0.301 3.896 4.170 0.045 0.000 0.248 127 I C 2.391 178.409 176.117 -0.165 0.000 1.111 127 I CA 1.433 62.644 61.300 -0.148 0.000 1.382 127 I CB -0.324 37.594 38.000 -0.138 0.000 1.060 127 I HN 0.345 nan 8.210 nan 0.000 0.418 128 E N 0.529 120.607 120.200 -0.203 0.000 2.208 128 E HA -0.114 4.264 4.350 0.045 0.000 0.193 128 E C 1.286 177.739 176.600 -0.246 0.000 0.988 128 E CA 0.571 56.852 56.400 -0.198 0.000 0.828 128 E CB 0.044 29.633 29.700 -0.186 0.000 0.763 128 E HN 0.457 nan 8.360 nan 0.000 0.478 129 N N -0.566 117.906 118.700 -0.380 0.000 2.314 129 N HA 0.015 4.782 4.740 0.045 0.000 0.200 129 N C 0.647 176.030 175.510 -0.213 0.000 1.135 129 N CA 0.748 53.568 53.050 -0.384 0.000 0.835 129 N CB 1.455 39.467 38.487 -0.792 0.000 0.989 129 N HN 0.257 nan 8.380 nan 0.000 0.478 130 G N 0.211 108.916 108.800 -0.159 0.000 2.218 130 G HA2 -0.233 3.754 3.960 0.045 0.000 0.216 130 G HA3 -0.233 3.754 3.960 0.045 0.000 0.216 130 G C 0.288 175.145 174.900 -0.072 0.000 0.994 130 G CA -0.065 44.981 45.100 -0.090 0.000 0.637 130 G HN 0.509 nan 8.290 nan 0.000 0.505 131 A N 0.595 123.360 122.820 -0.091 0.000 2.540 131 A HA 0.591 4.938 4.320 0.045 0.000 0.239 131 A C 0.946 178.499 177.584 -0.052 0.000 1.061 131 A CA 1.386 53.390 52.037 -0.056 0.000 0.758 131 A CB 0.399 19.364 19.000 -0.058 0.000 0.991 131 A HN 1.705 nan 8.150 nan 0.000 0.502 132 S N 0.778 116.462 115.700 -0.026 0.000 2.584 132 S HA 0.316 4.813 4.470 0.045 0.000 0.273 132 S C 0.808 175.383 174.600 -0.042 0.000 1.311 132 S CA -0.054 58.133 58.200 -0.022 0.000 1.034 132 S CB 0.858 64.066 63.200 0.013 0.000 0.939 132 S HN 1.742 nan 8.310 nan 0.000 0.513 133 V N 2.847 122.726 119.914 -0.058 0.000 3.376 133 V HA 0.524 4.671 4.120 0.045 0.000 0.313 133 V C 0.697 176.753 176.094 -0.063 0.000 1.393 133 V CA -0.036 62.207 62.300 -0.096 0.000 1.125 133 V CB -0.583 31.163 31.823 -0.128 0.000 1.037 133 V HN 0.804 nan 8.190 nan 0.000 0.440 134 R N 0.488 121.005 120.500 0.028 0.000 2.613 134 R HA 0.544 4.912 4.340 0.045 0.000 0.361 134 R C -0.233 176.250 176.300 0.305 0.000 1.072 134 R CA -0.207 56.007 56.100 0.190 0.000 1.089 134 R CB 0.639 31.059 30.300 0.199 0.000 1.343 134 R HN 0.429 nan 8.270 nan 0.000 0.571 135 I N 2.902 123.590 120.570 0.196 0.000 2.325 135 I HA 0.113 4.310 4.170 0.045 0.000 0.291 135 I C 0.090 176.394 176.117 0.312 0.000 1.019 135 I CA -0.401 61.026 61.300 0.211 0.000 1.302 135 I CB 0.980 39.084 38.000 0.172 0.000 1.401 135 I HN -0.006 nan 8.210 nan 0.000 0.485 136 K N 4.847 125.383 120.400 0.227 0.000 2.211 136 K HA 0.359 4.707 4.320 0.045 0.000 0.275 136 K C -0.605 176.042 176.600 0.077 0.000 1.024 136 K CA -0.945 55.463 56.287 0.201 0.000 0.887 136 K CB 1.107 33.678 32.500 0.118 0.000 1.084 136 K HN 0.477 nan 8.250 nan 0.000 0.463 137 D N 2.072 122.474 120.400 0.003 0.000 2.223 137 D HA -0.137 4.530 4.640 0.045 0.000 0.250 137 D C 0.757 176.966 176.300 -0.151 0.000 1.287 137 D CA -0.236 53.682 54.000 -0.137 0.000 0.977 137 D CB 0.452 41.121 40.800 -0.219 0.000 1.177 137 D HN 0.631 nan 8.370 nan 0.000 0.536 138 K N -1.261 118.956 120.400 -0.304 0.000 2.574 138 K HA -0.036 4.311 4.320 0.045 0.000 0.193 138 K C 0.417 176.653 176.600 -0.607 0.000 1.035 138 K CA 0.773 56.779 56.287 -0.469 0.000 0.982 138 K CB -0.458 31.673 32.500 -0.615 0.000 0.795 138 K HN 0.295 nan 8.250 nan 0.000 0.491 139 F N 1.131 121.022 119.950 -0.098 0.000 2.661 139 F HA 0.278 4.834 4.527 0.048 0.000 0.306 139 F C -0.130 175.603 175.800 -0.111 0.000 1.094 139 F CA -0.838 57.100 58.000 -0.104 0.000 1.254 139 F CB 0.064 38.996 39.000 -0.113 0.000 1.040 139 F HN 0.027 nan 8.300 nan 0.000 0.562 140 N N 1.329 120.037 118.700 0.014 0.000 2.747 140 N HA -0.222 4.545 4.740 0.045 0.000 0.249 140 N C -0.365 175.141 175.510 -0.006 0.000 1.107 140 N CA 0.601 53.650 53.050 -0.001 0.000 0.707 140 N CB -1.348 37.124 38.487 -0.023 0.000 1.054 140 N HN 0.477 nan 8.380 nan 0.000 0.555 141 Q N 0.330 120.141 119.800 0.018 0.000 2.293 141 Q HA 0.630 4.997 4.340 0.045 0.000 0.261 141 Q C 0.716 176.934 176.000 0.363 0.000 0.960 141 Q CA -0.640 55.137 55.803 -0.043 0.000 0.882 141 Q CB 1.810 30.500 28.738 -0.081 0.000 1.275 141 Q HN 0.454 nan 8.270 nan 0.000 0.445 142 I N -0.824 120.067 120.570 0.535 0.000 2.793 142 I HA 0.469 4.666 4.170 0.045 0.000 0.313 142 I C -2.091 174.141 176.117 0.192 0.000 0.998 142 I CA -2.865 58.663 61.300 0.379 0.000 1.140 142 I CB 1.040 39.226 38.000 0.310 0.000 1.327 142 I HN 0.334 nan 8.210 nan 0.000 0.491 143 P HA -0.249 nan 4.420 nan 0.000 0.217 143 P C 1.813 179.090 177.300 -0.038 0.000 1.162 143 P CA 1.392 64.366 63.100 -0.210 0.000 0.901 143 P CB 0.002 31.516 31.700 -0.309 0.000 0.793 144 L N -1.246 119.940 121.223 -0.062 0.000 2.137 144 L HA -0.251 4.117 4.340 0.045 0.000 0.213 144 L C 2.076 178.916 176.870 -0.050 0.000 1.085 144 L CA 2.020 56.806 54.840 -0.089 0.000 0.760 144 L CB -1.440 40.522 42.059 -0.162 0.000 0.893 144 L HN 0.085 nan 8.230 nan 0.000 0.434 145 H N -0.831 118.251 119.070 0.020 0.000 2.352 145 H HA -0.097 4.485 4.556 0.044 0.000 0.299 145 H C 2.381 177.642 175.328 -0.110 0.000 1.097 145 H CA 2.150 58.194 56.048 -0.006 0.000 1.311 145 H CB -0.007 29.745 29.762 -0.015 0.000 1.377 145 H HN 0.319 nan 8.280 nan 0.000 0.504 146 R N 0.011 120.544 120.500 0.055 0.000 2.075 146 R HA -0.034 4.333 4.340 0.045 0.000 0.232 146 R C 2.569 178.865 176.300 -0.008 0.000 1.126 146 R CA 0.863 56.966 56.100 0.004 0.000 0.963 146 R CB -0.259 30.065 30.300 0.041 0.000 0.858 146 R HN 0.288 nan 8.270 nan 0.000 0.435 147 A N 1.447 124.257 122.820 -0.017 0.000 1.917 147 A HA -0.175 4.172 4.320 0.045 0.000 0.219 147 A C 2.344 179.908 177.584 -0.033 0.000 1.182 147 A CA 1.924 53.938 52.037 -0.039 0.000 0.633 147 A CB -0.594 18.375 19.000 -0.052 0.000 0.819 147 A HN 0.416 nan 8.150 nan 0.000 0.448 148 A N -1.532 121.294 122.820 0.009 0.000 2.016 148 A HA 0.055 4.402 4.320 0.045 0.000 0.217 148 A C 2.381 180.052 177.584 0.145 0.000 1.162 148 A CA 1.737 53.812 52.037 0.064 0.000 0.662 148 A CB -0.647 18.415 19.000 0.104 0.000 0.812 148 A HN 0.483 nan 8.150 nan 0.000 0.450 149 S N -0.303 115.479 115.700 0.137 0.000 2.387 149 S HA -0.101 4.396 4.470 0.045 0.000 0.226 149 S C 1.748 176.460 174.600 0.187 0.000 1.026 149 S CA 1.627 59.952 58.200 0.208 0.000 0.972 149 S CB -0.388 62.871 63.200 0.099 0.000 0.814 149 S HN 0.846 nan 8.310 nan 0.000 0.477 150 V N -1.362 118.560 119.914 0.015 0.000 3.649 150 V HA 0.486 4.634 4.120 0.045 0.000 0.275 150 V C 1.255 177.076 176.094 -0.455 0.000 1.281 150 V CA 0.469 62.724 62.300 -0.077 0.000 1.143 150 V CB -0.956 30.812 31.823 -0.092 0.000 0.892 150 V HN 0.536 nan 8.190 nan 0.000 0.441 151 G N 0.802 109.228 108.800 -0.624 0.000 2.273 151 G HA2 -0.277 3.710 3.960 0.045 0.000 0.280 151 G HA3 -0.277 3.710 3.960 0.045 0.000 0.280 151 G C 0.211 174.863 174.900 -0.415 0.000 1.047 151 G CA 0.597 45.136 45.100 -0.935 0.000 0.869 151 G HN 1.077 nan 8.290 nan 0.000 0.502 152 S N -0.555 115.010 115.700 -0.224 0.000 2.399 152 S HA 0.504 5.001 4.470 0.045 0.000 0.301 152 S C 1.682 176.248 174.600 -0.057 0.000 1.093 152 S CA -0.645 57.483 58.200 -0.120 0.000 1.077 152 S CB 0.488 63.639 63.200 -0.082 0.000 0.980 152 S HN 0.323 nan 8.310 nan 0.000 0.494 153 L N 5.628 126.827 121.223 -0.039 0.000 2.083 153 L HA 0.025 4.392 4.340 0.045 0.000 0.209 153 L C 2.528 179.412 176.870 0.023 0.000 1.083 153 L CA 1.563 56.406 54.840 0.004 0.000 0.752 153 L CB -0.411 41.655 42.059 0.012 0.000 0.899 153 L HN 0.539 nan 8.230 nan 0.000 0.433 154 K N -0.590 119.816 120.400 0.009 0.000 2.009 154 K HA -0.114 4.234 4.320 0.045 0.000 0.210 154 K C 2.019 178.716 176.600 0.162 0.000 1.049 154 K CA 1.111 57.421 56.287 0.039 0.000 0.929 154 K CB -0.666 31.799 32.500 -0.059 0.000 0.714 154 K HN 0.175 nan 8.250 nan 0.000 0.440 155 L N 1.153 122.455 121.223 0.132 0.000 2.083 155 L HA -0.111 4.256 4.340 0.045 0.000 0.209 155 L C 2.374 179.244 176.870 0.001 0.000 1.083 155 L CA 1.324 56.218 54.840 0.090 0.000 0.752 155 L CB -0.975 41.103 42.059 0.032 0.000 0.899 155 L HN 0.163 nan 8.230 nan 0.000 0.433 156 I N -0.633 119.924 120.570 -0.023 0.000 2.179 156 I HA -0.266 3.932 4.170 0.045 0.000 0.242 156 I C 2.493 178.511 176.117 -0.166 0.000 1.088 156 I CA 0.975 62.217 61.300 -0.096 0.000 1.357 156 I CB -0.196 37.777 38.000 -0.045 0.000 1.051 156 I HN 0.291 nan 8.210 nan 0.000 0.409 157 E N 0.637 120.822 120.200 -0.025 0.000 2.031 157 E HA -0.258 4.119 4.350 0.045 0.000 0.193 157 E C 2.171 178.766 176.600 -0.008 0.000 0.994 157 E CA 1.251 57.669 56.400 0.029 0.000 0.800 157 E CB -0.544 29.238 29.700 0.138 0.000 0.752 157 E HN 0.354 nan 8.360 nan 0.000 0.447 158 L N 0.998 122.256 121.223 0.058 0.000 2.012 158 L HA -0.187 4.180 4.340 0.045 0.000 0.210 158 L C 2.363 179.190 176.870 -0.072 0.000 1.073 158 L CA 1.490 56.351 54.840 0.035 0.000 0.748 158 L CB -0.408 41.680 42.059 0.049 0.000 0.891 158 L HN 0.060 nan 8.230 nan 0.000 0.431 159 L N -1.696 119.455 121.223 -0.121 0.000 2.027 159 L HA -0.235 4.132 4.340 0.045 0.000 0.206 159 L C 2.527 179.265 176.870 -0.220 0.000 1.074 159 L CA 1.391 56.131 54.840 -0.166 0.000 0.745 159 L CB -0.756 41.198 42.059 -0.174 0.000 0.898 159 L HN 0.380 nan 8.230 nan 0.000 0.433 160 C N -0.428 118.657 119.300 -0.358 0.000 2.467 160 C HA 0.063 4.550 4.460 0.045 0.000 0.279 160 C C 2.554 177.401 174.990 -0.240 0.000 1.347 160 C CA 0.339 59.060 59.018 -0.496 0.000 1.748 160 C CB -1.261 25.689 27.740 -1.317 0.000 1.977 160 C HN 0.651 nan 8.230 nan 0.000 0.501 161 G N 0.473 109.192 108.800 -0.134 0.000 2.535 161 G HA2 0.040 4.027 3.960 0.045 0.000 0.210 161 G HA3 0.040 4.027 3.960 0.045 0.000 0.210 161 G C 1.327 176.238 174.900 0.018 0.000 1.593 161 G CA 0.465 45.605 45.100 0.067 0.000 0.948 161 G HN 0.326 nan 8.290 nan 0.000 0.476 162 L N 1.378 122.608 121.223 0.011 0.000 2.051 162 L HA -0.021 4.346 4.340 0.045 0.000 0.214 162 L C 2.656 179.501 176.870 -0.042 0.000 1.076 162 L CA 2.716 57.550 54.840 -0.010 0.000 0.758 162 L CB -0.731 41.320 42.059 -0.013 0.000 0.890 162 L HN 0.291 nan 8.230 nan 0.000 0.433 163 G N -1.793 106.966 108.800 -0.069 0.000 2.598 163 G HA2 -0.171 3.817 3.960 0.045 0.000 0.215 163 G HA3 -0.171 3.817 3.960 0.045 0.000 0.215 163 G C 0.957 175.800 174.900 -0.095 0.000 1.131 163 G CA 0.376 45.420 45.100 -0.092 0.000 0.785 163 G HN 0.516 nan 8.290 nan 0.000 0.539 164 K N -0.063 120.292 120.400 -0.075 0.000 2.960 164 K HA -0.206 4.141 4.320 0.045 0.000 0.259 164 K C 0.732 177.262 176.600 -0.116 0.000 1.025 164 K CA 0.416 56.667 56.287 -0.060 0.000 0.756 164 K CB -1.596 30.874 32.500 -0.051 0.000 1.221 164 K HN 0.394 nan 8.250 nan 0.000 0.483 165 S N 0.050 115.649 115.700 -0.170 0.000 2.573 165 S HA 0.379 4.876 4.470 0.045 0.000 0.277 165 S C 0.484 174.865 174.600 -0.366 0.000 1.346 165 S CA -0.033 58.002 58.200 -0.275 0.000 1.034 165 S CB 0.711 63.750 63.200 -0.268 0.000 0.879 165 S HN 0.385 nan 8.310 nan 0.000 0.528 166 A N 3.136 125.531 122.820 -0.708 0.000 2.351 166 A HA 0.482 4.829 4.320 0.045 0.000 0.257 166 A C 0.849 178.044 177.584 -0.647 0.000 1.087 166 A CA -0.552 50.781 52.037 -1.173 0.000 0.798 166 A CB 0.441 18.099 19.000 -2.236 0.000 1.033 166 A HN 0.938 nan 8.150 nan 0.000 0.488 167 V N 1.139 120.944 119.914 -0.182 0.000 3.572 167 V HA 0.023 4.170 4.120 0.045 0.000 0.260 167 V C 0.855 177.080 176.094 0.220 0.000 1.324 167 V CA 1.121 63.443 62.300 0.036 0.000 1.068 167 V CB -0.431 31.341 31.823 -0.085 0.000 0.837 167 V HN 0.891 nan 8.190 nan 0.000 0.450 168 N N -0.458 118.617 118.700 0.625 0.000 2.380 168 N HA 0.118 4.885 4.740 0.045 0.000 0.255 168 N C -0.765 175.062 175.510 0.529 0.000 1.158 168 N CA -0.331 52.917 53.050 0.331 0.000 0.878 168 N CB 0.265 38.767 38.487 0.025 0.000 1.138 168 N HN 0.328 nan 8.380 nan 0.000 0.509 169 W N 2.042 123.521 121.300 0.299 0.000 2.322 169 W HA 0.311 4.990 4.660 0.032 0.000 0.307 169 W C 0.380 177.089 176.519 0.318 0.000 1.220 169 W CA -1.038 56.471 57.345 0.272 0.000 1.210 169 W CB 0.218 29.829 29.460 0.251 0.000 1.223 169 W HN 0.064 nan 8.180 nan 0.000 0.511 170 Q N 2.416 122.463 119.800 0.413 0.000 2.243 170 Q HA 0.155 4.522 4.340 0.045 0.000 0.252 170 Q C 0.283 176.411 176.000 0.213 0.000 0.909 170 Q CA -0.661 55.321 55.803 0.298 0.000 0.922 170 Q CB 1.432 30.258 28.738 0.146 0.000 1.215 170 Q HN 0.407 nan 8.270 nan 0.000 0.427 171 D N 1.295 121.801 120.400 0.176 0.000 2.478 171 D HA 0.053 4.721 4.640 0.045 0.000 0.274 171 D C 0.686 176.990 176.300 0.007 0.000 1.234 171 D CA -0.496 53.514 54.000 0.017 0.000 1.069 171 D CB 0.654 41.398 40.800 -0.094 0.000 1.113 171 D HN 0.142 nan 8.370 nan 0.000 0.571 172 K N -0.858 119.540 120.400 -0.004 0.000 2.113 172 K HA -0.239 4.108 4.320 0.045 0.000 0.208 172 K C 1.753 178.322 176.600 -0.053 0.000 1.047 172 K CA 1.415 57.694 56.287 -0.013 0.000 0.928 172 K CB -0.267 32.253 32.500 0.033 0.000 0.716 172 K HN 0.616 nan 8.250 nan 0.000 0.446 173 Q N -0.361 119.367 119.800 -0.119 0.000 2.451 173 Q HA -0.031 4.336 4.340 0.045 0.000 0.206 173 Q C 0.460 176.387 176.000 -0.121 0.000 0.947 173 Q CA 0.722 56.388 55.803 -0.229 0.000 0.937 173 Q CB 0.278 28.666 28.738 -0.584 0.000 1.025 173 Q HN 0.468 nan 8.270 nan 0.000 0.511 174 G N 0.109 108.887 108.800 -0.037 0.000 2.141 174 G HA2 -0.204 3.783 3.960 0.045 0.000 0.242 174 G HA3 -0.204 3.783 3.960 0.045 0.000 0.242 174 G C -0.745 174.111 174.900 -0.073 0.000 0.982 174 G CA 0.047 45.139 45.100 -0.013 0.000 0.662 174 G HN 0.212 nan 8.290 nan 0.000 0.527 175 W N 1.631 122.713 121.300 -0.363 0.000 2.365 175 W HA 0.666 5.353 4.660 0.044 0.000 0.316 175 W C 1.058 177.614 176.519 0.062 0.000 1.164 175 W CA -0.082 56.960 57.345 -0.505 0.000 1.204 175 W CB 1.082 30.322 29.460 -0.366 0.000 1.213 175 W HN 0.421 nan 8.180 nan 0.000 0.539 176 T N 0.213 114.963 114.554 0.326 0.000 2.936 176 T HA 0.379 4.757 4.350 0.045 0.000 0.282 176 T C -1.958 172.992 174.700 0.418 0.000 1.003 176 T CA -2.070 60.295 62.100 0.441 0.000 1.005 176 T CB 1.967 71.058 68.868 0.372 0.000 1.097 176 T HN 0.013 nan 8.240 nan 0.000 0.532 177 P HA -0.122 nan 4.420 nan 0.000 0.216 177 P C 1.722 179.137 177.300 0.191 0.000 1.154 177 P CA 0.511 63.670 63.100 0.098 0.000 0.865 177 P CB -0.086 31.546 31.700 -0.113 0.000 0.789 178 L N -1.322 119.976 121.223 0.125 0.000 1.997 178 L HA -0.216 4.151 4.340 0.045 0.000 0.216 178 L C 2.177 178.966 176.870 -0.135 0.000 1.074 178 L CA 1.946 56.775 54.840 -0.019 0.000 0.763 178 L CB -1.476 40.549 42.059 -0.058 0.000 0.890 178 L HN -0.113 nan 8.230 nan 0.000 0.434 179 F N -0.681 119.097 119.950 -0.288 0.000 2.063 179 F HA -0.339 4.216 4.527 0.047 0.000 0.298 179 F C 2.704 178.148 175.800 -0.594 0.000 1.109 179 F CA 2.002 59.583 58.000 -0.698 0.000 1.212 179 F CB -0.750 37.528 39.000 -1.204 0.000 0.973 179 F HN 0.284 nan 8.300 nan 0.000 0.480 180 H N -0.474 118.685 119.070 0.148 0.000 2.352 180 H HA -0.148 4.437 4.556 0.048 0.000 0.299 180 H C 2.325 177.738 175.328 0.141 0.000 1.097 180 H CA 1.428 57.650 56.048 0.291 0.000 1.311 180 H CB -0.752 29.240 29.762 0.383 0.000 1.377 180 H HN 0.324 nan 8.280 nan 0.000 0.504 181 A N 1.065 123.996 122.820 0.186 0.000 1.877 181 A HA -0.119 4.228 4.320 0.045 0.000 0.216 181 A C 2.736 180.328 177.584 0.014 0.000 1.186 181 A CA 1.177 53.303 52.037 0.149 0.000 0.620 181 A CB -0.838 18.209 19.000 0.078 0.000 0.822 181 A HN 0.283 nan 8.150 nan 0.000 0.443 182 L N -1.015 120.114 121.223 -0.157 0.000 2.156 182 L HA -0.109 4.258 4.340 0.045 0.000 0.208 182 L C 3.010 179.771 176.870 -0.181 0.000 1.095 182 L CA 0.814 55.511 54.840 -0.238 0.000 0.770 182 L CB -0.479 41.318 42.059 -0.437 0.000 0.914 182 L HN 0.435 nan 8.230 nan 0.000 0.439 183 A N -0.507 122.224 122.820 -0.148 0.000 1.969 183 A HA -0.138 4.209 4.320 0.045 0.000 0.218 183 A C 1.996 179.577 177.584 -0.006 0.000 1.169 183 A CA 1.249 53.268 52.037 -0.029 0.000 0.635 183 A CB -0.169 18.921 19.000 0.150 0.000 0.810 183 A HN 0.293 nan 8.150 nan 0.000 0.445 184 E N -1.266 118.906 120.200 -0.047 0.000 2.479 184 E HA 0.202 4.579 4.350 0.045 0.000 0.193 184 E C 1.166 177.465 176.600 -0.503 0.000 1.049 184 E CA 0.597 56.882 56.400 -0.193 0.000 0.870 184 E CB -0.066 29.588 29.700 -0.077 0.000 0.944 184 E HN 0.748 nan 8.360 nan 0.000 0.492 185 G N 2.070 110.669 108.800 -0.336 0.000 2.148 185 G HA2 -0.237 3.750 3.960 0.045 0.000 0.254 185 G HA3 -0.237 3.750 3.960 0.045 0.000 0.254 185 G C 0.041 174.773 174.900 -0.281 0.000 0.981 185 G CA -0.037 44.893 45.100 -0.283 0.000 0.670 185 G HN 0.339 nan 8.290 nan 0.000 0.528 186 H N 0.811 119.872 119.070 -0.015 0.000 2.982 186 H HA 0.418 5.001 4.556 0.045 0.000 0.261 186 H C 1.758 177.090 175.328 0.006 0.000 1.603 186 H CA 0.256 56.297 56.048 -0.011 0.000 1.398 186 H CB 0.270 30.033 29.762 0.002 0.000 1.693 186 H HN 0.295 nan 8.280 nan 0.000 0.535 187 G N 2.386 111.235 108.800 0.083 0.000 2.459 187 G HA2 -0.259 3.729 3.960 0.045 0.000 0.217 187 G HA3 -0.259 3.729 3.960 0.045 0.000 0.217 187 G C 1.340 176.412 174.900 0.286 0.000 1.183 187 G CA 0.365 45.576 45.100 0.184 0.000 0.776 187 G HN 0.445 nan 8.290 nan 0.000 0.552 188 D N 1.135 121.636 120.400 0.168 0.000 2.123 188 D HA -0.105 4.563 4.640 0.045 0.000 0.196 188 D C 2.838 179.242 176.300 0.174 0.000 0.992 188 D CA 1.303 55.428 54.000 0.208 0.000 0.833 188 D CB -0.342 40.507 40.800 0.083 0.000 0.954 188 D HN 0.330 nan 8.370 nan 0.000 0.455 189 A N 1.310 124.211 122.820 0.134 0.000 1.933 189 A HA -0.047 4.300 4.320 0.045 0.000 0.218 189 A C 2.366 180.020 177.584 0.117 0.000 1.175 189 A CA 2.087 54.187 52.037 0.105 0.000 0.628 189 A CB -0.565 18.479 19.000 0.074 0.000 0.814 189 A HN 0.251 nan 8.150 nan 0.000 0.444 190 A N -0.621 122.271 122.820 0.120 0.000 1.898 190 A HA 0.029 4.376 4.320 0.045 0.000 0.216 190 A C 2.180 179.886 177.584 0.204 0.000 1.181 190 A CA 1.718 53.794 52.037 0.065 0.000 0.620 190 A CB -0.804 18.127 19.000 -0.116 0.000 0.819 190 A HN 0.395 nan 8.150 nan 0.000 0.442 191 V N -0.329 119.742 119.914 0.262 0.000 2.515 191 V HA -0.187 3.960 4.120 0.045 0.000 0.250 191 V C 2.442 178.607 176.094 0.119 0.000 1.058 191 V CA 1.712 64.128 62.300 0.194 0.000 1.064 191 V CB -0.715 31.191 31.823 0.138 0.000 0.675 191 V HN 0.577 nan 8.190 nan 0.000 0.461 192 L N -0.184 121.119 121.223 0.134 0.000 1.994 192 L HA -0.129 4.238 4.340 0.045 0.000 0.208 192 L C 2.241 179.208 176.870 0.162 0.000 1.071 192 L CA 1.874 56.787 54.840 0.122 0.000 0.745 192 L CB -0.516 41.631 42.059 0.148 0.000 0.892 192 L HN 0.178 nan 8.230 nan 0.000 0.431 193 L N -1.532 119.802 121.223 0.185 0.000 2.043 193 L HA -0.278 4.089 4.340 0.045 0.000 0.212 193 L C 2.387 179.359 176.870 0.169 0.000 1.075 193 L CA 1.442 56.401 54.840 0.198 0.000 0.752 193 L CB -0.689 41.443 42.059 0.121 0.000 0.891 193 L HN 0.168 nan 8.230 nan 0.000 0.432 194 V N -1.035 118.974 119.914 0.158 0.000 2.346 194 V HA -0.188 3.959 4.120 0.045 0.000 0.244 194 V C 2.468 178.608 176.094 0.076 0.000 1.037 194 V CA 1.565 63.962 62.300 0.162 0.000 1.029 194 V CB -0.349 31.573 31.823 0.165 0.000 0.663 194 V HN 0.410 nan 8.190 nan 0.000 0.454 195 E N -0.009 120.201 120.200 0.016 0.000 2.158 195 E HA -0.157 4.220 4.350 0.045 0.000 0.191 195 E C 2.082 178.624 176.600 -0.097 0.000 0.982 195 E CA 1.026 57.399 56.400 -0.045 0.000 0.823 195 E CB 0.242 29.906 29.700 -0.061 0.000 0.766 195 E HN 0.511 nan 8.360 nan 0.000 0.468 196 K N -1.374 118.937 120.400 -0.148 0.000 2.391 196 K HA 0.036 4.383 4.320 0.045 0.000 0.197 196 K C 0.204 176.416 176.600 -0.647 0.000 1.087 196 K CA 0.033 56.084 56.287 -0.393 0.000 1.012 196 K CB 0.583 32.790 32.500 -0.490 0.000 0.925 196 K HN -0.038 nan 8.250 nan 0.000 0.547 197 Y N -0.092 120.211 120.300 0.005 0.000 2.716 197 Y HA 0.298 4.878 4.550 0.049 0.000 0.260 197 Y C 0.531 176.340 175.900 -0.152 0.000 1.141 197 Y CA -0.398 57.676 58.100 -0.042 0.000 1.168 197 Y CB 1.255 39.664 38.460 -0.084 0.000 1.189 197 Y HN 0.153 nan 8.280 nan 0.000 0.549 198 G N 1.263 110.096 108.800 0.056 0.000 2.390 198 G HA2 -0.177 3.810 3.960 0.045 0.000 0.299 198 G HA3 -0.177 3.810 3.960 0.045 0.000 0.299 198 G C 0.278 175.209 174.900 0.051 0.000 1.002 198 G CA 0.287 45.435 45.100 0.081 0.000 0.979 198 G HN 0.669 nan 8.290 nan 0.000 0.513 199 A N -0.191 122.685 122.820 0.094 0.000 2.354 199 A HA 0.643 4.990 4.320 0.045 0.000 0.281 199 A C 0.488 178.206 177.584 0.224 0.000 1.174 199 A CA -0.177 51.931 52.037 0.118 0.000 0.828 199 A CB 0.452 19.534 19.000 0.136 0.000 1.099 199 A HN 0.474 nan 8.150 nan 0.000 0.516 200 E N 1.073 121.364 120.200 0.152 0.000 2.344 200 E HA 0.297 4.674 4.350 0.045 0.000 0.270 200 E C -0.428 176.278 176.600 0.176 0.000 1.021 200 E CA 0.560 57.025 56.400 0.109 0.000 0.887 200 E CB 0.216 29.929 29.700 0.021 0.000 0.997 200 E HN 0.608 nan 8.360 nan 0.000 0.429 201 Y N 0.933 121.297 120.300 0.108 0.000 2.713 201 Y HA 0.371 4.948 4.550 0.044 0.000 0.269 201 Y C 0.050 175.981 175.900 0.052 0.000 1.106 201 Y CA -0.508 57.644 58.100 0.086 0.000 1.174 201 Y CB 0.270 38.862 38.460 0.220 0.000 1.186 201 Y HN 0.382 nan 8.280 nan 0.000 0.555 202 D N 0.091 120.452 120.400 -0.064 0.000 2.469 202 D HA 0.130 4.797 4.640 0.045 0.000 0.215 202 D C 0.026 176.343 176.300 0.029 0.000 1.154 202 D CA -0.037 53.931 54.000 -0.054 0.000 0.832 202 D CB 0.138 40.838 40.800 -0.167 0.000 1.008 202 D HN 0.371 nan 8.370 nan 0.000 0.506 203 L N 1.330 122.617 121.223 0.107 0.000 2.418 203 L HA 0.351 4.718 4.340 0.045 0.000 0.265 203 L C 0.471 177.504 176.870 0.272 0.000 1.143 203 L CA -0.941 54.002 54.840 0.171 0.000 0.809 203 L CB 1.671 43.866 42.059 0.226 0.000 1.124 203 L HN -0.076 nan 8.230 nan 0.000 0.456 204 V N -1.848 118.187 119.914 0.202 0.000 2.628 204 V HA 0.513 4.661 4.120 0.045 0.000 0.306 204 V C -0.570 175.599 176.094 0.125 0.000 1.045 204 V CA -0.971 61.455 62.300 0.210 0.000 0.905 204 V CB 1.702 33.599 31.823 0.123 0.000 0.997 204 V HN 0.790 nan 8.190 nan 0.000 0.436 205 D N 2.674 123.145 120.400 0.119 0.000 2.447 205 D HA 0.171 4.838 4.640 0.045 0.000 0.265 205 D C 0.704 177.046 176.300 0.071 0.000 1.250 205 D CA -0.568 53.447 54.000 0.026 0.000 1.046 205 D CB 0.221 41.110 40.800 0.148 0.000 1.095 205 D HN 0.421 nan 8.370 nan 0.000 0.555 206 N N -0.645 118.086 118.700 0.051 0.000 2.588 206 N HA -0.110 4.658 4.740 0.045 0.000 0.190 206 N C 0.771 176.309 175.510 0.047 0.000 1.094 206 N CA 0.729 53.798 53.050 0.032 0.000 0.921 206 N CB -0.027 38.461 38.487 0.001 0.000 0.959 206 N HN 0.496 nan 8.380 nan 0.000 0.448 207 K N -1.297 119.152 120.400 0.080 0.000 2.355 207 K HA 0.240 4.588 4.320 0.045 0.000 0.198 207 K C 0.795 177.445 176.600 0.083 0.000 1.039 207 K CA 0.450 56.783 56.287 0.077 0.000 1.075 207 K CB 1.109 33.664 32.500 0.093 0.000 0.870 207 K HN 0.112 nan 8.250 nan 0.000 0.540 208 G N 1.377 110.236 108.800 0.098 0.000 2.179 208 G HA2 -0.221 3.767 3.960 0.045 0.000 0.220 208 G HA3 -0.221 3.767 3.960 0.045 0.000 0.220 208 G C 0.064 175.034 174.900 0.116 0.000 0.990 208 G CA -0.091 45.064 45.100 0.091 0.000 0.646 208 G HN 0.400 nan 8.290 nan 0.000 0.517 209 A N 0.479 123.397 122.820 0.163 0.000 2.331 209 A HA 0.714 5.061 4.320 0.045 0.000 0.283 209 A C 0.539 178.275 177.584 0.254 0.000 1.142 209 A CA -0.106 52.038 52.037 0.178 0.000 0.812 209 A CB 0.610 19.729 19.000 0.198 0.000 1.074 209 A HN 0.319 nan 8.150 nan 0.000 0.497 210 K N 1.303 121.773 120.400 0.117 0.000 2.090 210 K HA 0.437 4.784 4.320 0.045 0.000 0.250 210 K C 1.398 177.780 176.600 -0.363 0.000 1.004 210 K CA 0.159 56.462 56.287 0.027 0.000 0.919 210 K CB 1.173 33.673 32.500 0.001 0.000 1.045 210 K HN 0.732 nan 8.250 nan 0.000 0.471 211 A N 2.052 124.206 122.820 -1.110 0.000 1.903 211 A HA -0.275 4.073 4.320 0.045 0.000 0.219 211 A C 1.952 179.045 177.584 -0.819 0.000 1.191 211 A CA 2.296 53.278 52.037 -1.758 0.000 0.638 211 A CB -0.796 17.229 19.000 -1.626 0.000 0.823 211 A HN 0.950 nan 8.150 nan 0.000 0.451 212 E N -0.605 119.311 120.200 -0.474 0.000 2.209 212 E HA -0.245 4.132 4.350 0.045 0.000 0.196 212 E C 0.883 177.375 176.600 -0.179 0.000 0.993 212 E CA 1.336 57.584 56.400 -0.253 0.000 0.819 212 E CB -0.476 29.225 29.700 0.002 0.000 0.745 212 E HN 0.560 nan 8.360 nan 0.000 0.477 213 D N 1.216 121.520 120.400 -0.161 0.000 2.224 213 D HA -0.090 4.577 4.640 0.045 0.000 0.205 213 D C 1.921 178.176 176.300 -0.075 0.000 0.965 213 D CA 1.480 55.435 54.000 -0.074 0.000 0.852 213 D CB 0.430 41.222 40.800 -0.014 0.000 0.947 213 D HN 0.337 nan 8.370 nan 0.000 0.494 214 V N -1.690 118.127 119.914 -0.161 0.000 3.514 214 V HA 0.482 4.629 4.120 0.045 0.000 0.301 214 V C 0.815 176.820 176.094 -0.148 0.000 1.346 214 V CA -0.535 61.696 62.300 -0.115 0.000 1.156 214 V CB -0.757 30.957 31.823 -0.181 0.000 1.029 214 V HN -0.022 nan 8.190 nan 0.000 0.428 215 A N 0.534 123.255 122.820 -0.166 0.000 2.531 215 A HA 0.355 4.702 4.320 0.045 0.000 0.236 215 A C 1.130 178.669 177.584 -0.074 0.000 1.062 215 A CA 0.246 52.198 52.037 -0.142 0.000 0.760 215 A CB 0.285 19.217 19.000 -0.113 0.000 0.995 215 A HN 0.560 nan 8.150 nan 0.000 0.501 216 L N 1.776 122.955 121.223 -0.073 0.000 2.079 216 L HA -0.072 4.296 4.340 0.045 0.000 0.210 216 L C 0.982 177.833 176.870 -0.031 0.000 1.081 216 L CA 2.336 57.148 54.840 -0.047 0.000 0.752 216 L CB -0.678 41.337 42.059 -0.072 0.000 0.896 216 L HN 0.971 nan 8.230 nan 0.000 0.433 217 N N -3.373 115.309 118.700 -0.031 0.000 3.179 217 N HA 0.034 4.801 4.740 0.045 0.000 0.250 217 N C 0.149 175.656 175.510 -0.005 0.000 1.507 217 N CA -0.398 52.643 53.050 -0.015 0.000 0.883 217 N CB 0.544 39.022 38.487 -0.015 0.000 1.435 217 N HN -0.074 nan 8.380 nan 0.000 0.532 218 E N 0.459 120.661 120.200 0.003 0.000 2.058 218 E HA -0.213 4.164 4.350 0.045 0.000 0.194 218 E C 1.528 178.145 176.600 0.028 0.000 0.997 218 E CA 1.850 58.258 56.400 0.013 0.000 0.801 218 E CB -0.030 29.677 29.700 0.012 0.000 0.746 218 E HN 0.476 nan 8.360 nan 0.000 0.450 219 Q N 0.277 120.092 119.800 0.026 0.000 2.050 219 Q HA -0.145 4.222 4.340 0.045 0.000 0.202 219 Q C 2.477 178.526 176.000 0.082 0.000 0.980 219 Q CA 1.415 57.245 55.803 0.045 0.000 0.840 219 Q CB -0.060 28.688 28.738 0.017 0.000 0.898 219 Q HN 0.180 nan 8.270 nan 0.000 0.424 220 V N 1.572 121.514 119.914 0.047 0.000 2.255 220 V HA -0.312 3.835 4.120 0.045 0.000 0.247 220 V C 2.332 178.502 176.094 0.126 0.000 1.051 220 V CA 2.170 64.510 62.300 0.066 0.000 1.018 220 V CB -0.604 31.212 31.823 -0.011 0.000 0.641 220 V HN 0.358 nan 8.190 nan 0.000 0.445 221 K N -0.040 120.401 120.400 0.069 0.000 2.097 221 K HA -0.244 4.103 4.320 0.045 0.000 0.205 221 K C 2.238 178.907 176.600 0.115 0.000 1.050 221 K CA 1.603 57.938 56.287 0.079 0.000 0.938 221 K CB -0.076 32.440 32.500 0.026 0.000 0.718 221 K HN 0.221 nan 8.250 nan 0.000 0.442 222 K N 0.188 120.645 120.400 0.096 0.000 2.057 222 K HA -0.116 4.232 4.320 0.045 0.000 0.207 222 K C 1.715 178.365 176.600 0.085 0.000 1.049 222 K CA 1.272 57.602 56.287 0.072 0.000 0.931 222 K CB -0.397 32.144 32.500 0.068 0.000 0.714 222 K HN 0.162 nan 8.250 nan 0.000 0.440 223 F N -0.226 119.734 119.950 0.018 0.000 2.234 223 F HA -0.083 4.471 4.527 0.045 0.000 0.299 223 F C 1.751 177.567 175.800 0.027 0.000 1.087 223 F CA 0.840 58.848 58.000 0.013 0.000 1.340 223 F CB -0.237 38.776 39.000 0.022 0.000 1.031 223 F HN 0.068 nan 8.300 nan 0.000 0.500 224 F N 0.441 120.335 119.950 -0.095 0.000 2.039 224 F HA -0.132 4.423 4.527 0.046 0.000 0.294 224 F C 1.863 177.481 175.800 -0.303 0.000 1.130 224 F CA 1.468 59.341 58.000 -0.212 0.000 1.189 224 F CB -0.973 37.940 39.000 -0.144 0.000 0.983 224 F HN -0.132 nan 8.300 nan 0.000 0.471 225 L N 0.890 121.928 121.223 -0.309 0.000 2.263 225 L HA -0.236 4.131 4.340 0.045 0.000 0.216 225 L C 1.967 178.613 176.870 -0.373 0.000 1.111 225 L CA 1.458 56.065 54.840 -0.387 0.000 0.773 225 L CB -1.436 40.544 42.059 -0.132 0.000 0.906 225 L HN 0.363 nan 8.230 nan 0.000 0.439 226 N N -0.868 117.617 118.700 -0.358 0.000 2.280 226 N HA 0.009 4.776 4.740 0.045 0.000 0.192 226 N C 0.574 175.840 175.510 -0.406 0.000 1.109 226 N CA 0.161 53.021 53.050 -0.316 0.000 0.855 226 N CB 0.321 38.673 38.487 -0.227 0.000 0.974 226 N HN 0.425 nan 8.380 nan 0.000 0.482 227 N N 0.337 118.704 118.700 -0.555 0.000 2.194 227 N HA 0.074 4.841 4.740 0.045 0.000 0.231 227 N C -0.573 174.647 175.510 -0.484 0.000 1.247 227 N CA 0.086 52.828 53.050 -0.514 0.000 0.884 227 N CB 1.876 39.959 38.487 -0.672 0.000 1.146 227 N HN -0.011 nan 8.380 nan 0.000 0.516 228 V N -1.688 117.872 119.914 -0.589 0.000 2.638 228 V HA 0.512 4.659 4.120 0.045 0.000 0.306 228 V C 0.488 176.373 176.094 -0.349 0.000 1.052 228 V CA -0.949 60.995 62.300 -0.593 0.000 0.885 228 V CB 1.600 32.681 31.823 -1.236 0.000 0.999 228 V HN -0.244 nan 8.190 nan 0.000 0.424 229 V N 3.416 123.247 119.914 -0.138 0.000 2.681 229 V HA -0.029 4.118 4.120 0.045 0.000 0.306 229 V C 0.941 177.048 176.094 0.021 0.000 1.077 229 V CA 0.771 63.050 62.300 -0.035 0.000 1.224 229 V CB 0.308 32.152 31.823 0.035 0.000 0.879 229 V HN 1.126 nan 8.190 nan 0.000 0.494 230 D N 4.909 125.299 120.400 -0.017 0.000 2.385 230 D HA 0.035 4.702 4.640 0.045 0.000 0.260 230 D C 1.201 177.518 176.300 0.028 0.000 1.326 230 D CA 0.106 54.107 54.000 0.002 0.000 1.023 230 D CB 0.520 41.305 40.800 -0.025 0.000 1.083 230 D HN 0.561 nan 8.370 nan 0.000 0.517 231 K N 2.985 123.423 120.400 0.062 0.000 2.074 231 K HA -0.162 4.185 4.320 0.045 0.000 0.209 231 K C 1.971 178.561 176.600 -0.015 0.000 1.048 231 K CA 0.623 56.917 56.287 0.012 0.000 0.926 231 K CB 0.040 32.507 32.500 -0.055 0.000 0.713 231 K HN 0.456 nan 8.250 nan 0.000 0.444 232 L N 0.374 121.591 121.223 -0.009 0.000 2.129 232 L HA -0.225 4.142 4.340 0.045 0.000 0.212 232 L C 2.105 178.967 176.870 -0.013 0.000 1.087 232 L CA 1.520 56.352 54.840 -0.015 0.000 0.757 232 L CB -0.287 41.767 42.059 -0.008 0.000 0.896 232 L HN 0.257 nan 8.230 nan 0.000 0.434 233 A N -0.890 121.924 122.820 -0.009 0.000 2.169 233 A HA 0.355 4.702 4.320 0.045 0.000 0.210 233 A C 1.212 178.792 177.584 -0.007 0.000 1.168 233 A CA 0.423 52.454 52.037 -0.009 0.000 0.813 233 A CB -0.263 18.730 19.000 -0.011 0.000 0.861 233 A HN 0.344 nan 8.150 nan 0.000 0.481 234 A N 0.116 122.934 122.820 -0.004 0.000 2.584 234 A HA 0.390 4.737 4.320 0.045 0.000 0.239 234 A C 1.548 179.130 177.584 -0.005 0.000 1.043 234 A CA 0.557 52.595 52.037 0.001 0.000 0.756 234 A CB -0.040 18.967 19.000 0.012 0.000 0.963 234 A HN 1.183 nan 8.150 nan 0.000 0.511 235 A N 3.308 126.127 122.820 -0.001 0.000 1.841 235 A HA 0.204 4.551 4.320 0.045 0.000 0.214 235 A C 1.115 178.700 177.584 0.002 0.000 1.195 235 A CA 1.171 53.209 52.037 0.001 0.000 0.611 235 A CB -0.519 18.485 19.000 0.006 0.000 0.835 235 A HN 0.764 nan 8.150 nan 0.000 0.443 236 L N -1.856 119.366 121.223 -0.001 0.000 2.544 236 L HA 0.601 4.968 4.340 0.045 0.000 0.256 236 L C 0.016 176.853 176.870 -0.055 0.000 1.097 236 L CA -0.773 54.058 54.840 -0.015 0.000 0.812 236 L CB 0.601 42.654 42.059 -0.009 0.000 1.440 236 L HN 0.304 nan 8.230 nan 0.000 0.496 237 E N -1.397 118.729 120.200 -0.124 0.000 2.277 237 E HA 0.278 4.655 4.350 0.045 0.000 0.266 237 E C -1.037 175.421 176.600 -0.236 0.000 0.901 237 E CA -0.585 55.740 56.400 -0.124 0.000 0.782 237 E CB 0.974 30.623 29.700 -0.085 0.000 1.228 237 E HN 0.347 nan 8.360 nan 0.000 0.424 238 H N 2.694 121.619 119.070 -0.241 0.000 3.115 238 H HA -0.020 4.563 4.556 0.045 0.000 0.324 238 H C 0.126 175.231 175.328 -0.373 0.000 1.007 238 H CA 0.236 56.124 56.048 -0.266 0.000 1.385 238 H CB 0.689 30.407 29.762 -0.074 0.000 1.351 238 H HN 0.473 nan 8.280 nan 0.000 0.592 239 H N 2.147 121.180 119.070 -0.061 0.000 2.549 239 H HA 0.165 4.748 4.556 0.045 0.000 0.279 239 H C 0.218 175.218 175.328 -0.547 0.000 1.018 239 H CA 0.275 56.175 56.048 -0.246 0.000 1.175 239 H CB 0.419 30.072 29.762 -0.182 0.000 1.485 239 H HN 0.604 nan 8.280 nan 0.000 0.543 240 H N -1.349 117.608 119.070 -0.189 0.000 3.017 240 H HA 0.230 4.813 4.556 0.045 0.000 0.346 240 H C 0.186 175.328 175.328 -0.310 0.000 1.286 240 H CA -0.447 55.478 56.048 -0.205 0.000 1.120 240 H CB 1.988 31.717 29.762 -0.054 0.000 1.860 240 H HN 0.165 nan 8.280 nan 0.000 0.542 241 H N -0.276 118.935 119.070 0.235 0.000 3.207 241 H HA 0.080 4.663 4.556 0.045 0.000 0.237 241 H C -0.074 175.369 175.328 0.193 0.000 0.959 241 H CA 0.342 56.495 56.048 0.176 0.000 1.091 241 H CB 1.225 31.053 29.762 0.111 0.000 1.447 241 H HN 0.625 nan 8.280 nan 0.000 0.477 242 H N 1.184 120.370 119.070 0.193 0.000 4.621 242 H HA -0.124 4.458 4.556 0.044 0.000 0.348 242 H C -1.000 174.460 175.328 0.220 0.000 0.780 242 H CA 0.755 56.914 56.048 0.185 0.000 0.925 242 H CB -0.766 29.068 29.762 0.120 0.000 1.278 242 H HN 0.701 nan 8.280 nan 0.000 0.344 243 H N 0.000 119.161 119.070 0.152 0.000 2.539 243 H HA 0.000 4.585 4.556 0.049 0.000 0.296 243 H CA 0.000 56.145 56.048 0.161 0.000 1.023 243 H CB 0.000 29.904 29.762 0.237 0.000 1.292 243 H HN 0.000 nan 8.280 nan 0.000 0.496