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 2zsy_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.057 176.094 -0.061 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 L N 3.730 124.870 121.223 -0.138 0.000 2.418 2 L HA 0.636 4.920 4.340 -0.093 0.000 0.265 2 L C 0.988 177.761 176.870 -0.162 0.000 1.143 2 L CA 0.737 55.348 54.840 -0.382 0.000 0.809 2 L CB 1.704 43.059 42.059 -1.173 0.000 1.124 2 L HN 0.915 nan 8.230 nan 0.000 0.456 3 S N 0.421 116.038 115.700 -0.138 0.000 2.632 3 S HA 0.215 4.629 4.470 -0.093 0.000 0.267 3 S C 0.905 175.558 174.600 0.088 0.000 1.276 3 S CA -0.655 57.544 58.200 -0.002 0.000 0.998 3 S CB 0.883 64.072 63.200 -0.017 0.000 0.953 3 S HN 0.574 nan 8.310 nan 0.000 0.547 4 E N 1.658 121.958 120.200 0.165 0.000 2.070 4 E HA -0.136 4.158 4.350 -0.093 0.000 0.197 4 E C 2.175 178.870 176.600 0.159 0.000 1.004 4 E CA 1.827 58.354 56.400 0.212 0.000 0.805 4 E CB -1.229 28.553 29.700 0.137 0.000 0.744 4 E HN 0.906 nan 8.360 nan 0.000 0.451 5 G N 0.950 109.796 108.800 0.077 0.000 2.440 5 G HA2 -0.291 3.613 3.960 -0.093 0.000 0.218 5 G HA3 -0.291 3.613 3.960 -0.093 0.000 0.218 5 G C 1.514 176.435 174.900 0.035 0.000 1.154 5 G CA 0.921 46.050 45.100 0.048 0.000 0.767 5 G HN 0.302 nan 8.290 nan 0.000 0.552 6 E N -0.429 119.755 120.200 -0.028 0.000 2.072 6 E HA -0.122 4.172 4.350 -0.093 0.000 0.191 6 E C 2.195 178.757 176.600 -0.064 0.000 0.985 6 E CA 0.772 57.103 56.400 -0.114 0.000 0.801 6 E CB -0.206 29.331 29.700 -0.271 0.000 0.750 6 E HN 0.728 nan 8.360 nan 0.000 0.452 7 W N 1.256 122.577 121.300 0.034 0.000 2.363 7 W HA -0.194 4.407 4.660 -0.098 0.000 0.296 7 W C 2.549 179.105 176.519 0.062 0.000 1.212 7 W CA 0.796 58.167 57.345 0.043 0.000 1.260 7 W CB -0.047 29.433 29.460 0.034 0.000 1.131 7 W HN 0.165 nan 8.180 nan 0.000 0.530 8 Q N 0.545 120.511 119.800 0.276 0.000 2.167 8 Q HA -0.189 4.095 4.340 -0.093 0.000 0.202 8 Q C 2.066 178.186 176.000 0.199 0.000 0.970 8 Q CA 1.378 57.306 55.803 0.207 0.000 0.855 8 Q CB -0.326 28.488 28.738 0.127 0.000 0.911 8 Q HN 0.368 nan 8.270 nan 0.000 0.438 9 L N -0.585 120.728 121.223 0.151 0.000 2.017 9 L HA -0.208 4.076 4.340 -0.093 0.000 0.208 9 L C 2.358 179.375 176.870 0.244 0.000 1.073 9 L CA 0.898 55.832 54.840 0.157 0.000 0.745 9 L CB -0.525 41.581 42.059 0.077 0.000 0.894 9 L HN 0.136 nan 8.230 nan 0.000 0.432 10 V N 0.171 120.222 119.914 0.228 0.000 2.255 10 V HA -0.295 3.769 4.120 -0.093 0.000 0.247 10 V C 2.295 178.587 176.094 0.331 0.000 1.051 10 V CA 1.851 64.320 62.300 0.281 0.000 1.018 10 V CB -0.359 31.625 31.823 0.269 0.000 0.641 10 V HN 0.355 nan 8.190 nan 0.000 0.445 11 L N -0.998 120.416 121.223 0.319 0.000 2.313 11 L HA -0.090 4.194 4.340 -0.093 0.000 0.214 11 L C 2.438 179.461 176.870 0.256 0.000 1.119 11 L CA 1.120 56.134 54.840 0.291 0.000 0.809 11 L CB -0.698 41.495 42.059 0.224 0.000 0.933 11 L HN 0.451 nan 8.230 nan 0.000 0.449 12 H N -0.290 118.874 119.070 0.155 0.000 2.293 12 H HA -0.189 4.311 4.556 -0.094 0.000 0.300 12 H C 2.214 177.580 175.328 0.063 0.000 1.082 12 H CA 2.139 58.246 56.048 0.098 0.000 1.308 12 H CB -0.045 29.769 29.762 0.087 0.000 1.375 12 H HN 0.033 nan 8.280 nan 0.000 0.495 13 V N 0.481 120.467 119.914 0.120 0.000 2.407 13 V HA -0.207 3.857 4.120 -0.093 0.000 0.248 13 V C 2.156 178.153 176.094 -0.161 0.000 1.055 13 V CA 2.002 64.281 62.300 -0.036 0.000 1.049 13 V CB -0.604 31.318 31.823 0.166 0.000 0.662 13 V HN 0.716 nan 8.190 nan 0.000 0.455 14 W N 0.418 121.640 121.300 -0.131 0.000 2.374 14 W HA -0.171 4.436 4.660 -0.088 0.000 0.288 14 W C 2.283 178.676 176.519 -0.210 0.000 1.218 14 W CA 1.689 58.939 57.345 -0.159 0.000 1.245 14 W CB -0.277 29.147 29.460 -0.061 0.000 1.126 14 W HN 0.423 nan 8.180 nan 0.000 0.545 15 A N 0.732 123.477 122.820 -0.125 0.000 2.019 15 A HA -0.203 4.062 4.320 -0.093 0.000 0.219 15 A C 1.901 179.279 177.584 -0.344 0.000 1.164 15 A CA 1.456 53.378 52.037 -0.192 0.000 0.644 15 A CB -0.508 18.417 19.000 -0.125 0.000 0.805 15 A HN 0.082 nan 8.150 nan 0.000 0.449 16 K N -0.264 119.850 120.400 -0.476 0.000 2.155 16 K HA 0.025 4.289 4.320 -0.093 0.000 0.203 16 K C 1.826 178.071 176.600 -0.591 0.000 1.052 16 K CA 1.045 57.004 56.287 -0.546 0.000 0.948 16 K CB -0.870 31.094 32.500 -0.894 0.000 0.728 16 K HN 0.362 nan 8.250 nan 0.000 0.448 17 V N 1.899 121.290 119.914 -0.873 0.000 2.548 17 V HA -0.153 3.911 4.120 -0.093 0.000 0.249 17 V C 1.869 177.447 176.094 -0.860 0.000 1.055 17 V CA 1.457 63.011 62.300 -1.243 0.000 1.065 17 V CB -0.429 30.308 31.823 -1.810 0.000 0.681 17 V HN 0.352 nan 8.190 nan 0.000 0.462 18 E N 0.288 120.086 120.200 -0.669 0.000 2.472 18 E HA -0.075 4.219 4.350 -0.093 0.000 0.200 18 E C 2.094 178.560 176.600 -0.224 0.000 1.046 18 E CA 0.854 57.028 56.400 -0.377 0.000 0.871 18 E CB -0.116 29.441 29.700 -0.238 0.000 0.806 18 E HN 0.621 nan 8.360 nan 0.000 0.533 19 A N 1.226 123.916 122.820 -0.216 0.000 2.072 19 A HA -0.075 4.189 4.320 -0.093 0.000 0.216 19 A C 0.952 178.507 177.584 -0.049 0.000 1.156 19 A CA 0.709 52.686 52.037 -0.100 0.000 0.701 19 A CB 0.424 19.382 19.000 -0.069 0.000 0.816 19 A HN 0.071 nan 8.150 nan 0.000 0.458 20 D N -1.111 119.267 120.400 -0.036 0.000 2.978 20 D HA 0.271 4.855 4.640 -0.093 0.000 0.268 20 D C 0.707 177.053 176.300 0.077 0.000 1.252 20 D CA -0.189 53.839 54.000 0.047 0.000 0.771 20 D CB 0.193 41.061 40.800 0.114 0.000 1.361 20 D HN -0.115 nan 8.370 nan 0.000 0.558 21 V N 1.268 121.152 119.914 -0.051 0.000 2.287 21 V HA -0.194 3.870 4.120 -0.093 0.000 0.248 21 V C 2.588 178.682 176.094 0.001 0.000 1.053 21 V CA 2.298 64.549 62.300 -0.081 0.000 1.027 21 V CB -0.720 31.060 31.823 -0.072 0.000 0.646 21 V HN 0.535 nan 8.190 nan 0.000 0.447 22 A N 0.447 123.270 122.820 0.006 0.000 1.930 22 A HA -0.009 4.255 4.320 -0.093 0.000 0.217 22 A C 2.409 179.990 177.584 -0.005 0.000 1.175 22 A CA 1.708 53.747 52.037 0.003 0.000 0.627 22 A CB -1.129 17.872 19.000 0.000 0.000 0.815 22 A HN 0.526 nan 8.150 nan 0.000 0.443 23 G N -1.184 107.613 108.800 -0.004 0.000 2.418 23 G HA2 -0.226 3.678 3.960 -0.093 0.000 0.217 23 G HA3 -0.226 3.678 3.960 -0.093 0.000 0.217 23 G C 1.399 176.239 174.900 -0.100 0.000 1.158 23 G CA 1.315 46.374 45.100 -0.069 0.000 0.771 23 G HN 0.671 nan 8.290 nan 0.000 0.545 24 H N 0.065 119.066 119.070 -0.116 0.000 2.357 24 H HA 0.052 4.551 4.556 -0.094 0.000 0.301 24 H C 2.846 178.109 175.328 -0.109 0.000 1.082 24 H CA 1.442 57.413 56.048 -0.129 0.000 1.342 24 H CB -0.327 29.328 29.762 -0.177 0.000 1.389 24 H HN 0.339 nan 8.280 nan 0.000 0.511 25 G N -0.013 108.812 108.800 0.042 0.000 2.422 25 G HA2 -0.268 3.636 3.960 -0.093 0.000 0.218 25 G HA3 -0.268 3.636 3.960 -0.093 0.000 0.218 25 G C 1.473 176.330 174.900 -0.071 0.000 1.146 25 G CA 0.634 45.726 45.100 -0.014 0.000 0.769 25 G HN 0.399 nan 8.290 nan 0.000 0.547 26 Q N 0.038 119.793 119.800 -0.075 0.000 2.050 26 Q HA -0.116 4.168 4.340 -0.093 0.000 0.202 26 Q C 2.214 178.133 176.000 -0.135 0.000 0.980 26 Q CA 1.473 57.208 55.803 -0.115 0.000 0.840 26 Q CB -0.080 28.601 28.738 -0.095 0.000 0.898 26 Q HN 0.350 nan 8.270 nan 0.000 0.424 27 D N 0.367 120.698 120.400 -0.115 0.000 2.144 27 D HA -0.101 4.483 4.640 -0.093 0.000 0.200 27 D C 1.829 178.065 176.300 -0.107 0.000 0.978 27 D CA 0.852 54.784 54.000 -0.112 0.000 0.833 27 D CB -0.117 40.612 40.800 -0.119 0.000 0.961 27 D HN 0.233 nan 8.370 nan 0.000 0.470 28 I N 0.552 121.068 120.570 -0.089 0.000 2.179 28 I HA -0.238 3.876 4.170 -0.093 0.000 0.242 28 I C 2.390 178.387 176.117 -0.200 0.000 1.088 28 I CA 0.766 62.016 61.300 -0.083 0.000 1.357 28 I CB -0.127 37.856 38.000 -0.027 0.000 1.051 28 I HN -0.030 nan 8.210 nan 0.000 0.409 29 L N 0.196 121.241 121.223 -0.296 0.000 2.046 29 L HA -0.225 4.059 4.340 -0.093 0.000 0.208 29 L C 2.514 178.901 176.870 -0.805 0.000 1.077 29 L CA 1.436 55.882 54.840 -0.657 0.000 0.747 29 L CB -0.475 41.166 42.059 -0.697 0.000 0.896 29 L HN 0.239 nan 8.230 nan 0.000 0.432 30 I N -0.301 120.027 120.570 -0.404 0.000 2.226 30 I HA -0.301 3.813 4.170 -0.093 0.000 0.245 30 I C 2.811 178.819 176.117 -0.183 0.000 1.100 30 I CA 1.071 62.231 61.300 -0.233 0.000 1.374 30 I CB -0.229 37.692 38.000 -0.131 0.000 1.057 30 I HN 0.231 nan 8.210 nan 0.000 0.413 31 R N 1.274 121.670 120.500 -0.172 0.000 2.096 31 R HA -0.187 4.097 4.340 -0.093 0.000 0.235 31 R C 2.114 178.343 176.300 -0.118 0.000 1.127 31 R CA 1.473 57.496 56.100 -0.129 0.000 0.968 31 R CB -0.708 29.540 30.300 -0.087 0.000 0.861 31 R HN 0.240 nan 8.270 nan 0.000 0.440 32 L N -0.362 120.763 121.223 -0.163 0.000 2.017 32 L HA -0.051 4.233 4.340 -0.093 0.000 0.208 32 L C 1.713 178.607 176.870 0.041 0.000 1.073 32 L CA 1.829 56.637 54.840 -0.053 0.000 0.745 32 L CB -0.710 41.251 42.059 -0.164 0.000 0.894 32 L HN 0.150 nan 8.230 nan 0.000 0.432 33 F N 0.068 120.001 119.950 -0.029 0.000 2.259 33 F HA -0.054 4.416 4.527 -0.096 0.000 0.298 33 F C 2.364 178.115 175.800 -0.082 0.000 1.088 33 F CA 0.878 58.852 58.000 -0.043 0.000 1.358 33 F CB -0.902 38.046 39.000 -0.087 0.000 1.040 33 F HN 0.136 nan 8.300 nan 0.000 0.505 34 K N -0.445 120.000 120.400 0.076 0.000 2.103 34 K HA -0.051 4.213 4.320 -0.093 0.000 0.204 34 K C 2.227 178.747 176.600 -0.135 0.000 1.052 34 K CA 1.315 57.584 56.287 -0.030 0.000 0.945 34 K CB -0.239 32.224 32.500 -0.062 0.000 0.722 34 K HN 0.021 nan 8.250 nan 0.000 0.443 35 S N -0.167 115.408 115.700 -0.209 0.000 2.387 35 S HA -0.039 4.375 4.470 -0.093 0.000 0.226 35 S C 0.403 174.525 174.600 -0.798 0.000 1.026 35 S CA 0.766 58.674 58.200 -0.486 0.000 0.972 35 S CB 0.005 62.878 63.200 -0.545 0.000 0.814 35 S HN 0.312 nan 8.310 nan 0.000 0.477 36 H N -0.349 118.602 119.070 -0.198 0.000 2.448 36 H HA 0.269 4.775 4.556 -0.084 0.000 0.237 36 H C -2.388 172.876 175.328 -0.107 0.000 1.391 36 H CA -1.721 54.161 56.048 -0.276 0.000 1.477 36 H CB 0.857 30.285 29.762 -0.556 0.000 1.520 36 H HN 0.148 nan 8.280 nan 0.000 0.502 37 P HA -0.197 nan 4.420 nan 0.000 0.219 37 P C 1.781 179.097 177.300 0.028 0.000 1.146 37 P CA 1.117 64.225 63.100 0.015 0.000 0.808 37 P CB 0.424 32.114 31.700 -0.016 0.000 0.779 38 E N -0.106 120.106 120.200 0.020 0.000 2.209 38 E HA -0.193 4.101 4.350 -0.093 0.000 0.196 38 E C 1.429 178.047 176.600 0.029 0.000 0.993 38 E CA 2.064 58.492 56.400 0.046 0.000 0.819 38 E CB -1.691 28.059 29.700 0.084 0.000 0.745 38 E HN 0.330 nan 8.360 nan 0.000 0.477 39 T N -0.068 114.474 114.554 -0.020 0.000 2.821 39 T HA -0.131 4.163 4.350 -0.093 0.000 0.267 39 T C 1.999 176.909 174.700 0.350 0.000 1.046 39 T CA 1.067 63.241 62.100 0.124 0.000 1.139 39 T CB -0.455 68.576 68.868 0.271 0.000 0.871 39 T HN 0.153 nan 8.240 nan 0.000 0.454 40 L N 1.762 123.067 121.223 0.135 0.000 2.191 40 L HA 0.089 4.373 4.340 -0.093 0.000 0.212 40 L C 2.392 179.305 176.870 0.071 0.000 1.103 40 L CA 1.894 56.614 54.840 -0.200 0.000 0.769 40 L CB -0.913 40.830 42.059 -0.527 0.000 0.908 40 L HN 0.328 nan 8.230 nan 0.000 0.438 41 E N -0.716 119.544 120.200 0.101 0.000 2.347 41 E HA -0.161 4.133 4.350 -0.093 0.000 0.196 41 E C 1.766 178.436 176.600 0.118 0.000 1.008 41 E CA 0.701 57.159 56.400 0.097 0.000 0.852 41 E CB -0.004 29.753 29.700 0.094 0.000 0.783 41 E HN 0.287 nan 8.360 nan 0.000 0.505 42 K N -0.216 120.280 120.400 0.160 0.000 2.439 42 K HA -0.029 4.235 4.320 -0.093 0.000 0.197 42 K C -0.370 176.122 176.600 -0.180 0.000 1.041 42 K CA 0.409 56.704 56.287 0.014 0.000 0.970 42 K CB 0.004 32.519 32.500 0.025 0.000 0.773 42 K HN 0.148 nan 8.250 nan 0.000 0.479 43 F N 1.175 121.133 119.950 0.014 0.000 2.325 43 F HA 0.149 4.620 4.527 -0.092 0.000 0.369 43 F C 1.036 176.757 175.800 -0.132 0.000 1.095 43 F CA -0.796 57.155 58.000 -0.082 0.000 1.082 43 F CB 1.254 40.255 39.000 0.000 0.000 1.289 43 F HN -0.184 nan 8.300 nan 0.000 0.462 44 D N 1.232 121.631 120.400 -0.003 0.000 2.182 44 D HA -0.147 4.437 4.640 -0.093 0.000 0.201 44 D C 2.250 178.523 176.300 -0.044 0.000 0.986 44 D CA 1.198 55.190 54.000 -0.014 0.000 0.847 44 D CB 0.047 40.824 40.800 -0.039 0.000 0.942 44 D HN 0.470 nan 8.370 nan 0.000 0.467 45 R N -1.075 119.313 120.500 -0.187 0.000 2.152 45 R HA -0.089 4.195 4.340 -0.093 0.000 0.232 45 R C 0.712 176.826 176.300 -0.311 0.000 1.117 45 R CA 0.914 56.774 56.100 -0.399 0.000 0.981 45 R CB 0.071 29.766 30.300 -1.009 0.000 0.870 45 R HN 0.170 nan 8.270 nan 0.000 0.451 46 F N -0.781 119.206 119.950 0.062 0.000 2.856 46 F HA 0.162 4.632 4.527 -0.096 0.000 0.338 46 F C 1.202 176.856 175.800 -0.243 0.000 1.100 46 F CA -0.488 57.415 58.000 -0.161 0.000 1.150 46 F CB 0.359 39.157 39.000 -0.337 0.000 1.101 46 F HN -0.110 nan 8.300 nan 0.000 0.548 47 K N 0.896 121.336 120.400 0.067 0.000 2.439 47 K HA -0.123 4.141 4.320 -0.093 0.000 0.197 47 K C 1.574 178.169 176.600 -0.009 0.000 1.041 47 K CA 1.455 57.744 56.287 0.002 0.000 0.970 47 K CB -0.707 31.811 32.500 0.030 0.000 0.773 47 K HN 0.429 nan 8.250 nan 0.000 0.479 48 H N 0.993 120.075 119.070 0.021 0.000 2.524 48 H HA 0.068 4.569 4.556 -0.093 0.000 0.282 48 H C 0.272 175.609 175.328 0.014 0.000 1.016 48 H CA 0.026 56.084 56.048 0.016 0.000 1.270 48 H CB -0.400 29.375 29.762 0.021 0.000 1.394 48 H HN 0.128 nan 8.280 nan 0.000 0.568 49 L N 2.320 123.257 121.223 -0.475 0.000 2.315 49 L HA 0.103 4.387 4.340 -0.093 0.000 0.283 49 L C 0.805 177.584 176.870 -0.151 0.000 1.089 49 L CA -0.255 54.388 54.840 -0.328 0.000 0.833 49 L CB 0.984 42.826 42.059 -0.361 0.000 1.170 49 L HN 0.014 nan 8.230 nan 0.000 0.442 50 K N 1.091 121.444 120.400 -0.078 0.000 2.360 50 K HA 0.173 4.437 4.320 -0.093 0.000 0.196 50 K C 0.549 177.126 176.600 -0.039 0.000 1.049 50 K CA 0.246 56.504 56.287 -0.048 0.000 1.049 50 K CB 0.766 33.255 32.500 -0.018 0.000 0.881 50 K HN 0.713 nan 8.250 nan 0.000 0.542 51 T N -3.060 111.471 114.554 -0.039 0.000 2.906 51 T HA 0.296 4.590 4.350 -0.093 0.000 0.295 51 T C 0.933 175.613 174.700 -0.032 0.000 1.075 51 T CA -0.789 61.293 62.100 -0.029 0.000 1.005 51 T CB 2.623 71.479 68.868 -0.020 0.000 1.136 51 T HN 0.001 nan 8.240 nan 0.000 0.498 52 E N 0.709 120.892 120.200 -0.028 0.000 2.110 52 E HA -0.103 4.191 4.350 -0.093 0.000 0.193 52 E C 2.231 178.812 176.600 -0.032 0.000 0.988 52 E CA 1.336 57.718 56.400 -0.030 0.000 0.804 52 E CB -0.480 29.201 29.700 -0.032 0.000 0.745 52 E HN 0.778 nan 8.360 nan 0.000 0.458 53 A N 1.055 123.859 122.820 -0.026 0.000 1.908 53 A HA -0.242 4.022 4.320 -0.093 0.000 0.218 53 A C 1.919 179.491 177.584 -0.020 0.000 1.181 53 A CA 1.735 53.758 52.037 -0.023 0.000 0.627 53 A CB -0.519 18.472 19.000 -0.015 0.000 0.818 53 A HN 0.342 nan 8.150 nan 0.000 0.445 54 E N -0.625 119.563 120.200 -0.019 0.000 2.110 54 E HA -0.180 4.114 4.350 -0.093 0.000 0.193 54 E C 2.087 178.667 176.600 -0.033 0.000 0.988 54 E CA 1.373 57.765 56.400 -0.013 0.000 0.804 54 E CB -0.293 29.396 29.700 -0.018 0.000 0.745 54 E HN 0.680 nan 8.360 nan 0.000 0.458 55 M N 0.663 120.231 119.600 -0.054 0.000 2.080 55 M HA -0.211 4.213 4.480 -0.093 0.000 0.260 55 M C 2.106 178.366 176.300 -0.067 0.000 1.068 55 M CA 1.564 56.820 55.300 -0.074 0.000 1.109 55 M CB -0.271 32.298 32.600 -0.052 0.000 1.342 55 M HN -0.069 nan 8.290 nan 0.000 0.405 56 K N 0.042 120.411 120.400 -0.051 0.000 2.362 56 K HA -0.013 4.251 4.320 -0.093 0.000 0.200 56 K C 1.795 178.376 176.600 -0.032 0.000 1.046 56 K CA 1.095 57.353 56.287 -0.049 0.000 0.952 56 K CB -0.087 32.387 32.500 -0.043 0.000 0.753 56 K HN 0.314 nan 8.250 nan 0.000 0.466 57 A N 0.944 123.754 122.820 -0.017 0.000 2.178 57 A HA 0.006 4.270 4.320 -0.093 0.000 0.211 57 A C 1.067 178.662 177.584 0.019 0.000 1.157 57 A CA 0.064 52.102 52.037 0.002 0.000 0.780 57 A CB 0.175 19.183 19.000 0.012 0.000 0.828 57 A HN 0.120 nan 8.150 nan 0.000 0.476 58 S N 0.132 115.840 115.700 0.014 0.000 2.430 58 S HA 0.194 4.608 4.470 -0.093 0.000 0.282 58 S C 0.957 175.590 174.600 0.055 0.000 1.186 58 S CA -0.127 58.105 58.200 0.053 0.000 1.060 58 S CB 0.730 63.967 63.200 0.062 0.000 0.966 58 S HN 0.438 nan 8.310 nan 0.000 0.501 59 E N 3.969 124.215 120.200 0.077 0.000 2.072 59 E HA -0.111 4.183 4.350 -0.093 0.000 0.191 59 E C 1.332 177.999 176.600 0.112 0.000 0.985 59 E CA 1.653 58.097 56.400 0.073 0.000 0.801 59 E CB -0.196 29.542 29.700 0.063 0.000 0.750 59 E HN 0.828 nan 8.360 nan 0.000 0.452 60 D N -0.761 119.741 120.400 0.169 0.000 2.123 60 D HA -0.166 4.418 4.640 -0.093 0.000 0.196 60 D C 1.838 178.342 176.300 0.341 0.000 0.992 60 D CA 0.934 55.092 54.000 0.263 0.000 0.833 60 D CB -0.175 40.819 40.800 0.325 0.000 0.954 60 D HN 0.258 nan 8.370 nan 0.000 0.455 61 L N 0.790 122.131 121.223 0.196 0.000 2.093 61 L HA -0.058 4.226 4.340 -0.093 0.000 0.208 61 L C 2.091 178.932 176.870 -0.049 0.000 1.085 61 L CA 1.800 56.514 54.840 -0.210 0.000 0.755 61 L CB -0.605 41.160 42.059 -0.490 0.000 0.904 61 L HN -0.065 nan 8.230 nan 0.000 0.435 62 K N -0.636 119.764 120.400 -0.001 0.000 2.097 62 K HA -0.189 4.075 4.320 -0.093 0.000 0.205 62 K C 2.223 178.856 176.600 0.055 0.000 1.050 62 K CA 1.235 57.522 56.287 0.001 0.000 0.938 62 K CB -0.072 32.431 32.500 0.005 0.000 0.718 62 K HN 0.251 nan 8.250 nan 0.000 0.442 63 K N -0.432 120.035 120.400 0.111 0.000 2.063 63 K HA -0.225 4.039 4.320 -0.093 0.000 0.208 63 K C 2.156 178.860 176.600 0.173 0.000 1.048 63 K CA 1.844 58.212 56.287 0.136 0.000 0.928 63 K CB -0.231 32.368 32.500 0.165 0.000 0.713 63 K HN 0.291 nan 8.250 nan 0.000 0.442 64 H N -0.386 118.780 119.070 0.161 0.000 2.428 64 H HA -0.007 4.492 4.556 -0.095 0.000 0.296 64 H C 1.849 177.251 175.328 0.124 0.000 1.062 64 H CA 1.579 57.749 56.048 0.203 0.000 1.350 64 H CB -0.338 29.656 29.762 0.387 0.000 1.403 64 H HN 0.292 nan 8.280 nan 0.000 0.533 65 G N -0.294 108.513 108.800 0.011 0.000 2.440 65 G HA2 -0.227 3.677 3.960 -0.093 0.000 0.218 65 G HA3 -0.227 3.677 3.960 -0.093 0.000 0.218 65 G C 1.805 176.684 174.900 -0.035 0.000 1.154 65 G CA 1.170 46.242 45.100 -0.046 0.000 0.767 65 G HN 0.366 nan 8.290 nan 0.000 0.552 66 V N 0.865 120.774 119.914 -0.009 0.000 2.343 66 V HA -0.185 3.879 4.120 -0.093 0.000 0.247 66 V C 3.132 179.224 176.094 -0.003 0.000 1.051 66 V CA 2.319 64.622 62.300 0.005 0.000 1.036 66 V CB -0.971 30.865 31.823 0.022 0.000 0.654 66 V HN 0.377 nan 8.190 nan 0.000 0.451 67 T N 0.264 114.795 114.554 -0.039 0.000 2.684 67 T HA -0.191 4.103 4.350 -0.093 0.000 0.267 67 T C 1.950 176.615 174.700 -0.059 0.000 1.036 67 T CA 1.869 63.941 62.100 -0.046 0.000 1.148 67 T CB -0.283 68.526 68.868 -0.098 0.000 0.863 67 T HN 0.299 nan 8.240 nan 0.000 0.436 68 V N 1.487 121.314 119.914 -0.145 0.000 2.295 68 V HA -0.116 3.948 4.120 -0.093 0.000 0.246 68 V C 2.496 178.607 176.094 0.029 0.000 1.049 68 V CA 1.533 63.804 62.300 -0.048 0.000 1.024 68 V CB -0.699 31.104 31.823 -0.034 0.000 0.648 68 V HN 0.442 nan 8.190 nan 0.000 0.447 69 L N -0.470 120.792 121.223 0.066 0.000 2.156 69 L HA -0.120 4.164 4.340 -0.093 0.000 0.208 69 L C 2.605 179.610 176.870 0.225 0.000 1.095 69 L CA 1.582 56.543 54.840 0.201 0.000 0.770 69 L CB -0.917 41.248 42.059 0.176 0.000 0.914 69 L HN 0.356 nan 8.230 nan 0.000 0.439 70 T N 0.039 114.667 114.554 0.124 0.000 2.777 70 T HA -0.127 4.167 4.350 -0.093 0.000 0.266 70 T C 2.017 176.765 174.700 0.081 0.000 1.040 70 T CA 1.330 63.501 62.100 0.117 0.000 1.141 70 T CB -0.089 68.822 68.868 0.072 0.000 0.868 70 T HN 0.437 nan 8.240 nan 0.000 0.444 71 A N 1.126 123.978 122.820 0.053 0.000 1.898 71 A HA 0.049 4.314 4.320 -0.093 0.000 0.216 71 A C 2.216 179.778 177.584 -0.036 0.000 1.181 71 A CA 1.090 53.143 52.037 0.027 0.000 0.620 71 A CB -0.761 18.270 19.000 0.051 0.000 0.819 71 A HN 0.409 nan 8.150 nan 0.000 0.442 72 L N 0.219 121.392 121.223 -0.083 0.000 2.046 72 L HA -0.045 4.239 4.340 -0.093 0.000 0.208 72 L C 2.387 179.005 176.870 -0.421 0.000 1.077 72 L CA 2.366 57.035 54.840 -0.286 0.000 0.747 72 L CB -0.993 40.858 42.059 -0.347 0.000 0.896 72 L HN 0.301 nan 8.230 nan 0.000 0.432 73 G N -1.112 107.531 108.800 -0.260 0.000 2.418 73 G HA2 -0.276 3.628 3.960 -0.093 0.000 0.217 73 G HA3 -0.276 3.628 3.960 -0.093 0.000 0.217 73 G C 1.624 176.391 174.900 -0.222 0.000 1.158 73 G CA 0.825 45.697 45.100 -0.380 0.000 0.771 73 G HN 0.647 nan 8.290 nan 0.000 0.545 74 A N 0.556 123.331 122.820 -0.074 0.000 1.940 74 A HA -0.004 4.260 4.320 -0.093 0.000 0.219 74 A C 2.398 179.940 177.584 -0.069 0.000 1.176 74 A CA 1.409 53.419 52.037 -0.045 0.000 0.631 74 A CB -0.333 18.667 19.000 -0.001 0.000 0.814 74 A HN 0.407 nan 8.150 nan 0.000 0.446 75 I N -0.700 119.813 120.570 -0.093 0.000 2.286 75 I HA -0.197 3.917 4.170 -0.093 0.000 0.245 75 I C 2.319 178.394 176.117 -0.071 0.000 1.104 75 I CA 0.871 62.151 61.300 -0.034 0.000 1.397 75 I CB -0.214 37.765 38.000 -0.036 0.000 1.072 75 I HN 0.277 nan 8.210 nan 0.000 0.417 76 L N 0.398 121.492 121.223 -0.215 0.000 2.083 76 L HA -0.196 4.088 4.340 -0.093 0.000 0.209 76 L C 2.237 178.968 176.870 -0.233 0.000 1.083 76 L CA 1.417 56.142 54.840 -0.192 0.000 0.752 76 L CB -0.497 41.306 42.059 -0.426 0.000 0.899 76 L HN 0.157 nan 8.230 nan 0.000 0.433 77 K N -0.279 119.997 120.400 -0.207 0.000 2.515 77 K HA -0.081 4.183 4.320 -0.093 0.000 0.196 77 K C 1.573 178.051 176.600 -0.203 0.000 1.038 77 K CA 0.437 56.623 56.287 -0.168 0.000 0.967 77 K CB 0.118 32.568 32.500 -0.083 0.000 0.780 77 K HN 0.096 nan 8.250 nan 0.000 0.483 78 K N 0.827 121.108 120.400 -0.198 0.000 2.459 78 K HA 0.029 4.293 4.320 -0.093 0.000 0.193 78 K C -0.058 176.328 176.600 -0.356 0.000 1.030 78 K CA 0.294 56.472 56.287 -0.180 0.000 1.026 78 K CB 0.220 32.691 32.500 -0.050 0.000 0.809 78 K HN 0.063 nan 8.250 nan 0.000 0.504 79 K N -0.080 119.858 120.400 -0.771 0.000 3.148 79 K HA -0.251 4.013 4.320 -0.093 0.000 0.267 79 K C 0.667 176.730 176.600 -0.895 0.000 0.996 79 K CA 0.284 55.572 56.287 -1.664 0.000 0.737 79 K CB -1.853 29.817 32.500 -1.382 0.000 1.308 79 K HN 0.499 nan 8.250 nan 0.000 0.470 80 G N -0.470 108.036 108.800 -0.489 0.000 2.268 80 G HA2 -0.333 3.571 3.960 -0.093 0.000 0.240 80 G HA3 -0.333 3.571 3.960 -0.093 0.000 0.240 80 G C -0.046 174.315 174.900 -0.898 0.000 1.010 80 G CA 0.471 45.264 45.100 -0.512 0.000 0.618 80 G HN 0.582 nan 8.290 nan 0.000 0.516 81 H N 1.290 120.112 119.070 -0.413 0.000 2.640 81 H HA 0.421 4.923 4.556 -0.089 0.000 0.220 81 H C 1.340 176.559 175.328 -0.182 0.000 1.852 81 H CA 0.429 56.311 56.048 -0.277 0.000 1.275 81 H CB -0.506 29.151 29.762 -0.176 0.000 1.675 81 H HN 0.772 nan 8.280 nan 0.000 0.523 82 H N -0.645 118.431 119.070 0.009 0.000 2.487 82 H HA 0.104 4.603 4.556 -0.094 0.000 0.290 82 H C 1.215 176.553 175.328 0.016 0.000 1.081 82 H CA -0.015 56.040 56.048 0.012 0.000 1.116 82 H CB 0.570 30.340 29.762 0.013 0.000 1.560 82 H HN 0.410 nan 8.280 nan 0.000 0.548 83 E N 2.438 122.758 120.200 0.201 0.000 2.110 83 E HA -0.133 4.161 4.350 -0.093 0.000 0.193 83 E C 2.299 178.957 176.600 0.096 0.000 0.988 83 E CA 1.663 58.157 56.400 0.156 0.000 0.804 83 E CB -0.187 29.566 29.700 0.087 0.000 0.745 83 E HN 0.473 nan 8.360 nan 0.000 0.458 84 A N 0.202 123.069 122.820 0.079 0.000 1.972 84 A HA -0.166 4.098 4.320 -0.093 0.000 0.219 84 A C 1.964 179.581 177.584 0.056 0.000 1.169 84 A CA 1.751 53.821 52.037 0.056 0.000 0.635 84 A CB -0.498 18.529 19.000 0.046 0.000 0.810 84 A HN 0.309 nan 8.150 nan 0.000 0.446 85 E N -0.698 119.546 120.200 0.073 0.000 2.122 85 E HA 0.012 4.306 4.350 -0.093 0.000 0.190 85 E C 1.687 178.313 176.600 0.044 0.000 0.977 85 E CA 0.472 56.908 56.400 0.061 0.000 0.820 85 E CB -0.200 29.541 29.700 0.068 0.000 0.770 85 E HN 0.390 nan 8.360 nan 0.000 0.462 86 L N 1.047 122.284 121.223 0.023 0.000 2.217 86 L HA -0.052 4.232 4.340 -0.093 0.000 0.211 86 L C 1.948 178.805 176.870 -0.022 0.000 1.107 86 L CA 1.475 56.287 54.840 -0.047 0.000 0.783 86 L CB -0.418 41.556 42.059 -0.142 0.000 0.919 86 L HN 0.016 nan 8.230 nan 0.000 0.442 87 K N -0.162 120.243 120.400 0.010 0.000 2.001 87 K HA -0.176 4.088 4.320 -0.093 0.000 0.214 87 K C -0.483 176.126 176.600 0.016 0.000 1.050 87 K CA 1.962 58.256 56.287 0.011 0.000 0.934 87 K CB -0.969 31.542 32.500 0.019 0.000 0.718 87 K HN 0.270 nan 8.250 nan 0.000 0.443 88 P HA -0.147 nan 4.420 nan 0.000 0.219 88 P C 1.445 178.787 177.300 0.070 0.000 1.150 88 P CA 0.903 64.026 63.100 0.038 0.000 0.814 88 P CB 0.021 31.751 31.700 0.049 0.000 0.787 89 L N 0.452 121.724 121.223 0.081 0.000 1.994 89 L HA -0.084 4.200 4.340 -0.093 0.000 0.208 89 L C 2.507 179.459 176.870 0.137 0.000 1.071 89 L CA 2.217 57.133 54.840 0.127 0.000 0.745 89 L CB -1.524 40.565 42.059 0.050 0.000 0.892 89 L HN -0.104 nan 8.230 nan 0.000 0.431 90 A N -1.252 121.595 122.820 0.045 0.000 1.933 90 A HA -0.248 4.016 4.320 -0.093 0.000 0.218 90 A C 2.127 179.729 177.584 0.031 0.000 1.175 90 A CA 1.740 53.840 52.037 0.105 0.000 0.628 90 A CB -0.583 18.457 19.000 0.067 0.000 0.814 90 A HN 0.678 nan 8.150 nan 0.000 0.444 91 Q N 0.160 119.945 119.800 -0.026 0.000 2.061 91 Q HA -0.190 4.094 4.340 -0.093 0.000 0.204 91 Q C 2.495 178.385 176.000 -0.184 0.000 0.984 91 Q CA 2.181 57.913 55.803 -0.117 0.000 0.846 91 Q CB -0.415 28.280 28.738 -0.071 0.000 0.902 91 Q HN 0.845 nan 8.270 nan 0.000 0.421 92 S N -0.116 115.526 115.700 -0.097 0.000 2.406 92 S HA -0.148 4.266 4.470 -0.093 0.000 0.228 92 S C 1.553 175.889 174.600 -0.441 0.000 1.020 92 S CA 1.106 59.139 58.200 -0.278 0.000 0.965 92 S CB -0.314 62.787 63.200 -0.164 0.000 0.798 92 S HN 0.390 nan 8.310 nan 0.000 0.488 93 H N 1.517 120.487 119.070 -0.166 0.000 2.470 93 H HA 0.459 4.959 4.556 -0.093 0.000 0.289 93 H C 2.386 177.558 175.328 -0.260 0.000 1.033 93 H CA 0.931 56.967 56.048 -0.020 0.000 1.331 93 H CB -0.451 29.437 29.762 0.209 0.000 1.414 93 H HN 0.574 nan 8.280 nan 0.000 0.545 94 A N -0.082 122.427 122.820 -0.518 0.000 1.874 94 A HA -0.116 4.148 4.320 -0.093 0.000 0.214 94 A C 2.365 179.265 177.584 -1.141 0.000 1.189 94 A CA 1.927 53.235 52.037 -1.215 0.000 0.615 94 A CB -0.668 17.269 19.000 -1.771 0.000 0.830 94 A HN 0.531 nan 8.150 nan 0.000 0.443 95 T N -3.545 110.506 114.554 -0.839 0.000 3.037 95 T HA 0.163 4.457 4.350 -0.093 0.000 0.252 95 T C 1.665 176.166 174.700 -0.331 0.000 1.073 95 T CA 1.156 62.898 62.100 -0.597 0.000 1.091 95 T CB 0.144 68.790 68.868 -0.370 0.000 0.935 95 T HN 0.432 nan 8.240 nan 0.000 0.488 96 K N -0.323 119.829 120.400 -0.413 0.000 2.225 96 K HA 0.101 4.365 4.320 -0.093 0.000 0.204 96 K C 2.048 178.474 176.600 -0.290 0.000 1.047 96 K CA 0.148 56.218 56.287 -0.361 0.000 0.970 96 K CB 0.182 32.375 32.500 -0.511 0.000 0.939 96 K HN 0.254 nan 8.250 nan 0.000 0.472 97 H N 1.433 120.362 119.070 -0.235 0.000 2.535 97 H HA 0.154 4.652 4.556 -0.096 0.000 0.273 97 H C -0.071 175.152 175.328 -0.175 0.000 0.983 97 H CA 0.610 56.509 56.048 -0.249 0.000 1.238 97 H CB 0.433 29.953 29.762 -0.402 0.000 1.412 97 H HN 0.112 nan 8.280 nan 0.000 0.562 98 K N 0.230 120.574 120.400 -0.093 0.000 3.162 98 K HA -0.125 4.139 4.320 -0.093 0.000 0.268 98 K C -0.641 175.941 176.600 -0.029 0.000 1.062 98 K CA 0.220 56.469 56.287 -0.063 0.000 0.769 98 K CB -2.139 30.351 32.500 -0.016 0.000 1.274 98 K HN 0.233 nan 8.250 nan 0.000 0.478 99 I N 1.447 122.030 120.570 0.022 0.000 2.315 99 I HA 0.235 4.349 4.170 -0.093 0.000 0.291 99 I C -1.712 174.413 176.117 0.013 0.000 1.006 99 I CA -2.799 58.524 61.300 0.039 0.000 1.265 99 I CB 0.608 38.764 38.000 0.260 0.000 1.387 99 I HN -0.123 nan 8.210 nan 0.000 0.475 100 P HA 0.162 nan 4.420 nan 0.000 0.269 100 P C 1.291 178.499 177.300 -0.153 0.000 1.215 100 P CA -0.338 62.631 63.100 -0.217 0.000 0.780 100 P CB 1.034 32.443 31.700 -0.485 0.000 0.898 101 I N 1.183 121.667 120.570 -0.143 0.000 2.335 101 I HA -0.210 3.904 4.170 -0.093 0.000 0.251 101 I C 1.976 177.959 176.117 -0.223 0.000 1.129 101 I CA 1.725 62.865 61.300 -0.265 0.000 1.402 101 I CB -1.126 36.696 38.000 -0.296 0.000 1.069 101 I HN 0.456 nan 8.210 nan 0.000 0.424 102 K N 0.859 121.117 120.400 -0.237 0.000 2.211 102 K HA -0.176 4.088 4.320 -0.093 0.000 0.204 102 K C 2.048 178.293 176.600 -0.591 0.000 1.047 102 K CA 1.498 57.559 56.287 -0.376 0.000 0.935 102 K CB -0.447 31.868 32.500 -0.308 0.000 0.728 102 K HN 0.406 nan 8.250 nan 0.000 0.452 103 Y N -0.351 119.664 120.300 -0.476 0.000 2.516 103 Y HA -0.037 4.460 4.550 -0.088 0.000 0.291 103 Y C 1.598 177.419 175.900 -0.131 0.000 1.131 103 Y CA -0.067 57.811 58.100 -0.370 0.000 1.281 103 Y CB 0.183 38.674 38.460 0.052 0.000 1.013 103 Y HN -0.032 nan 8.280 nan 0.000 0.554 104 L N 0.043 121.288 121.223 0.037 0.000 2.141 104 L HA -0.204 4.080 4.340 -0.093 0.000 0.209 104 L C 2.390 179.287 176.870 0.045 0.000 1.094 104 L CA 1.239 56.129 54.840 0.084 0.000 0.763 104 L CB -0.393 41.694 42.059 0.047 0.000 0.908 104 L HN 0.307 nan 8.230 nan 0.000 0.437 105 E N 0.755 120.898 120.200 -0.094 0.000 2.031 105 E HA -0.216 4.078 4.350 -0.093 0.000 0.193 105 E C 2.281 178.931 176.600 0.085 0.000 0.994 105 E CA 1.337 57.709 56.400 -0.046 0.000 0.800 105 E CB -0.159 29.456 29.700 -0.142 0.000 0.752 105 E HN 0.434 nan 8.360 nan 0.000 0.447 106 F N 0.680 120.610 119.950 -0.034 0.000 2.091 106 F HA -0.239 4.251 4.527 -0.062 0.000 0.299 106 F C 2.631 178.445 175.800 0.022 0.000 1.103 106 F CA 0.556 58.473 58.000 -0.137 0.000 1.228 106 F CB -0.212 38.560 39.000 -0.380 0.000 0.984 106 F HN 0.151 nan 8.300 nan 0.000 0.477 107 I N -0.480 120.241 120.570 0.251 0.000 2.546 107 I HA -0.239 3.875 4.170 -0.093 0.000 0.255 107 I C 2.202 178.403 176.117 0.140 0.000 1.163 107 I CA 0.917 62.327 61.300 0.183 0.000 1.457 107 I CB -0.125 37.981 38.000 0.177 0.000 1.092 107 I HN 0.016 nan 8.210 nan 0.000 0.434 108 S N 0.704 116.485 115.700 0.134 0.000 2.399 108 S HA -0.153 4.261 4.470 -0.093 0.000 0.231 108 S C 1.784 176.471 174.600 0.144 0.000 1.022 108 S CA 1.024 59.293 58.200 0.115 0.000 0.983 108 S CB -0.221 63.044 63.200 0.110 0.000 0.803 108 S HN 0.470 nan 8.310 nan 0.000 0.480 109 E N 1.638 121.940 120.200 0.170 0.000 2.110 109 E HA -0.035 4.259 4.350 -0.093 0.000 0.193 109 E C 2.309 179.018 176.600 0.182 0.000 0.988 109 E CA 1.090 57.599 56.400 0.182 0.000 0.804 109 E CB -0.523 29.300 29.700 0.206 0.000 0.745 109 E HN 0.500 nan 8.360 nan 0.000 0.458 110 A N 1.024 123.940 122.820 0.159 0.000 1.898 110 A HA -0.115 4.149 4.320 -0.093 0.000 0.216 110 A C 2.352 180.019 177.584 0.138 0.000 1.181 110 A CA 0.970 53.081 52.037 0.124 0.000 0.620 110 A CB -0.609 18.435 19.000 0.074 0.000 0.819 110 A HN 0.175 nan 8.150 nan 0.000 0.442 111 I N -0.362 120.283 120.570 0.125 0.000 2.208 111 I HA -0.275 3.839 4.170 -0.093 0.000 0.245 111 I C 2.263 178.453 176.117 0.123 0.000 1.097 111 I CA 1.418 62.791 61.300 0.121 0.000 1.363 111 I CB -0.278 37.798 38.000 0.126 0.000 1.051 111 I HN 0.310 nan 8.210 nan 0.000 0.413 112 I N -0.463 120.215 120.570 0.180 0.000 2.315 112 I HA -0.313 3.801 4.170 -0.093 0.000 0.248 112 I C 2.671 178.934 176.117 0.244 0.000 1.117 112 I CA 1.170 62.626 61.300 0.261 0.000 1.404 112 I CB -0.623 37.575 38.000 0.330 0.000 1.071 112 I HN 0.342 nan 8.210 nan 0.000 0.419 113 H N 0.883 120.034 119.070 0.135 0.000 2.293 113 H HA -0.134 4.366 4.556 -0.094 0.000 0.300 113 H C 2.334 177.710 175.328 0.080 0.000 1.082 113 H CA 2.076 58.197 56.048 0.121 0.000 1.308 113 H CB 0.153 29.957 29.762 0.070 0.000 1.375 113 H HN 0.103 nan 8.280 nan 0.000 0.495 114 V N 1.515 121.492 119.914 0.105 0.000 2.343 114 V HA -0.263 3.801 4.120 -0.093 0.000 0.247 114 V C 3.020 179.041 176.094 -0.121 0.000 1.051 114 V CA 1.515 63.805 62.300 -0.016 0.000 1.036 114 V CB -0.613 31.218 31.823 0.014 0.000 0.654 114 V HN 0.346 nan 8.190 nan 0.000 0.451 115 L N -0.672 120.459 121.223 -0.154 0.000 2.141 115 L HA -0.196 4.088 4.340 -0.093 0.000 0.209 115 L C 2.547 179.192 176.870 -0.375 0.000 1.094 115 L CA 1.842 56.471 54.840 -0.352 0.000 0.763 115 L CB -0.681 40.827 42.059 -0.920 0.000 0.908 115 L HN 0.477 nan 8.230 nan 0.000 0.437 116 H N -0.476 118.452 119.070 -0.237 0.000 2.357 116 H HA -0.115 4.386 4.556 -0.093 0.000 0.301 116 H C 2.415 177.694 175.328 -0.082 0.000 1.082 116 H CA 1.812 57.925 56.048 0.108 0.000 1.342 116 H CB 0.169 30.048 29.762 0.196 0.000 1.389 116 H HN 0.097 nan 8.280 nan 0.000 0.511 117 S N -0.045 115.523 115.700 -0.221 0.000 2.383 117 S HA -0.109 4.305 4.470 -0.093 0.000 0.229 117 S C 2.015 176.424 174.600 -0.318 0.000 1.030 117 S CA 1.486 59.523 58.200 -0.272 0.000 1.002 117 S CB -0.067 62.984 63.200 -0.249 0.000 0.829 117 S HN 0.464 nan 8.310 nan 0.000 0.467 118 R N -0.411 119.835 120.500 -0.424 0.000 2.189 118 R HA 0.145 4.429 4.340 -0.093 0.000 0.203 118 R C 0.086 175.876 176.300 -0.849 0.000 1.012 118 R CA 0.625 56.319 56.100 -0.678 0.000 1.015 118 R CB 0.240 29.975 30.300 -0.942 0.000 0.938 118 R HN 0.375 nan 8.270 nan 0.000 0.472 119 H N -0.381 118.616 119.070 -0.122 0.000 2.716 119 H HA 0.179 4.679 4.556 -0.094 0.000 0.230 119 H C -2.048 173.276 175.328 -0.007 0.000 1.401 119 H CA -1.802 54.210 56.048 -0.060 0.000 1.168 119 H CB 1.036 30.764 29.762 -0.056 0.000 1.935 119 H HN 0.068 nan 8.280 nan 0.000 0.538 120 P HA -0.062 nan 4.420 nan 0.000 0.222 120 P C 1.613 178.952 177.300 0.065 0.000 1.147 120 P CA 0.982 64.044 63.100 -0.063 0.000 0.790 120 P CB 0.109 31.689 31.700 -0.200 0.000 0.780 121 G N -0.483 108.370 108.800 0.088 0.000 2.777 121 G HA2 -0.068 3.836 3.960 -0.093 0.000 0.211 121 G HA3 -0.068 3.836 3.960 -0.093 0.000 0.211 121 G C 0.960 175.946 174.900 0.144 0.000 1.149 121 G CA 0.176 45.330 45.100 0.091 0.000 0.785 121 G HN 0.179 nan 8.290 nan 0.000 0.536 122 D N -0.569 119.957 120.400 0.210 0.000 2.395 122 D HA 0.128 4.712 4.640 -0.093 0.000 0.213 122 D C -0.432 176.092 176.300 0.372 0.000 1.110 122 D CA -0.225 53.946 54.000 0.284 0.000 0.835 122 D CB 0.601 41.563 40.800 0.271 0.000 0.965 122 D HN 0.246 nan 8.370 nan 0.000 0.505 123 F N 1.339 121.355 119.950 0.110 0.000 2.688 123 F HA 0.372 4.841 4.527 -0.097 0.000 0.376 123 F C 0.830 176.711 175.800 0.135 0.000 1.428 123 F CA -0.823 57.255 58.000 0.130 0.000 1.156 123 F CB 0.413 39.502 39.000 0.149 0.000 1.141 123 F HN -0.236 nan 8.300 nan 0.000 0.521 124 G N 0.447 109.265 108.800 0.030 0.000 2.583 124 G HA2 0.323 4.227 3.960 -0.093 0.000 0.275 124 G HA3 0.323 4.227 3.960 -0.093 0.000 0.275 124 G C 1.081 175.885 174.900 -0.160 0.000 1.342 124 G CA 0.050 45.130 45.100 -0.033 0.000 1.030 124 G HN 0.475 nan 8.290 nan 0.000 0.520 125 A N -0.483 122.275 122.820 -0.104 0.000 2.015 125 A HA -0.035 4.229 4.320 -0.093 0.000 0.219 125 A C 2.034 179.521 177.584 -0.162 0.000 1.163 125 A CA 2.165 54.115 52.037 -0.144 0.000 0.646 125 A CB -0.529 18.423 19.000 -0.081 0.000 0.806 125 A HN 0.687 nan 8.150 nan 0.000 0.448 126 D N 0.930 121.259 120.400 -0.119 0.000 2.084 126 D HA -0.109 4.475 4.640 -0.093 0.000 0.194 126 D C 1.873 178.090 176.300 -0.138 0.000 0.990 126 D CA 1.732 55.670 54.000 -0.102 0.000 0.826 126 D CB -1.012 39.749 40.800 -0.064 0.000 0.971 126 D HN 0.357 nan 8.370 nan 0.000 0.453 127 A N 0.387 123.110 122.820 -0.162 0.000 1.933 127 A HA -0.232 4.032 4.320 -0.093 0.000 0.218 127 A C 2.310 179.654 177.584 -0.399 0.000 1.175 127 A CA 1.841 53.779 52.037 -0.164 0.000 0.628 127 A CB -0.828 18.142 19.000 -0.051 0.000 0.814 127 A HN 0.309 nan 8.150 nan 0.000 0.444 128 Q N -0.827 118.515 119.800 -0.763 0.000 2.084 128 Q HA -0.128 4.156 4.340 -0.093 0.000 0.202 128 Q C 2.216 178.066 176.000 -0.250 0.000 0.978 128 Q CA 1.270 56.622 55.803 -0.752 0.000 0.844 128 Q CB -0.460 27.920 28.738 -0.597 0.000 0.898 128 Q HN 0.699 nan 8.270 nan 0.000 0.426 129 G N 0.552 109.233 108.800 -0.199 0.000 2.418 129 G HA2 -0.252 3.652 3.960 -0.093 0.000 0.217 129 G HA3 -0.252 3.652 3.960 -0.093 0.000 0.217 129 G C 1.461 176.303 174.900 -0.096 0.000 1.158 129 G CA 0.881 45.914 45.100 -0.112 0.000 0.771 129 G HN 0.429 nan 8.290 nan 0.000 0.545 130 A N 0.262 123.018 122.820 -0.107 0.000 1.898 130 A HA 0.034 4.298 4.320 -0.093 0.000 0.216 130 A C 2.306 179.839 177.584 -0.085 0.000 1.181 130 A CA 2.187 54.154 52.037 -0.116 0.000 0.620 130 A CB -0.344 18.599 19.000 -0.095 0.000 0.819 130 A HN 0.401 nan 8.150 nan 0.000 0.442 131 M N 0.609 120.225 119.600 0.027 0.000 2.229 131 M HA -0.093 4.331 4.480 -0.093 0.000 0.264 131 M C 1.702 178.048 176.300 0.077 0.000 1.063 131 M CA 1.761 57.136 55.300 0.127 0.000 1.114 131 M CB -0.814 32.029 32.600 0.406 0.000 1.387 131 M HN 0.561 nan 8.290 nan 0.000 0.420 132 N N 0.147 118.879 118.700 0.054 0.000 2.104 132 N HA -0.208 4.477 4.740 -0.093 0.000 0.190 132 N C 1.594 177.102 175.510 -0.003 0.000 1.024 132 N CA 1.501 54.573 53.050 0.038 0.000 0.853 132 N CB -0.023 38.476 38.487 0.020 0.000 1.008 132 N HN 0.483 nan 8.380 nan 0.000 0.424 133 K N 0.560 120.925 120.400 -0.059 0.000 2.032 133 K HA -0.099 4.165 4.320 -0.093 0.000 0.209 133 K C 2.187 178.732 176.600 -0.091 0.000 1.048 133 K CA 1.327 57.557 56.287 -0.095 0.000 0.927 133 K CB -0.233 32.166 32.500 -0.169 0.000 0.712 133 K HN 0.198 nan 8.250 nan 0.000 0.441 134 A N 1.579 124.312 122.820 -0.145 0.000 1.892 134 A HA -0.181 4.083 4.320 -0.093 0.000 0.218 134 A C 2.156 179.781 177.584 0.069 0.000 1.188 134 A CA 1.474 53.459 52.037 -0.088 0.000 0.631 134 A CB -0.745 18.206 19.000 -0.082 0.000 0.822 134 A HN 0.188 nan 8.150 nan 0.000 0.447 135 L N -0.950 120.300 121.223 0.045 0.000 2.093 135 L HA -0.182 4.102 4.340 -0.093 0.000 0.208 135 L C 2.630 179.584 176.870 0.141 0.000 1.085 135 L CA 1.426 56.316 54.840 0.082 0.000 0.755 135 L CB -0.645 41.447 42.059 0.055 0.000 0.904 135 L HN 0.483 nan 8.230 nan 0.000 0.435 136 E N 0.117 120.363 120.200 0.077 0.000 2.058 136 E HA -0.284 4.010 4.350 -0.093 0.000 0.194 136 E C 2.133 178.772 176.600 0.065 0.000 0.997 136 E CA 1.374 57.807 56.400 0.054 0.000 0.801 136 E CB -0.202 29.509 29.700 0.018 0.000 0.746 136 E HN 0.256 nan 8.360 nan 0.000 0.450 137 L N 0.598 121.876 121.223 0.092 0.000 2.042 137 L HA -0.170 4.114 4.340 -0.093 0.000 0.210 137 L C 2.128 179.088 176.870 0.151 0.000 1.076 137 L CA 1.573 56.493 54.840 0.133 0.000 0.749 137 L CB -0.594 41.584 42.059 0.198 0.000 0.893 137 L HN 0.100 nan 8.230 nan 0.000 0.432 138 F N 0.141 120.088 119.950 -0.005 0.000 2.134 138 F HA -0.207 4.277 4.527 -0.071 0.000 0.299 138 F C 2.506 178.227 175.800 -0.133 0.000 1.097 138 F CA 1.571 59.490 58.000 -0.135 0.000 1.264 138 F CB -0.176 38.749 39.000 -0.125 0.000 1.001 138 F HN -0.011 nan 8.300 nan 0.000 0.479 139 R N 0.421 120.864 120.500 -0.096 0.000 2.092 139 R HA -0.155 4.129 4.340 -0.093 0.000 0.231 139 R C 2.344 178.501 176.300 -0.239 0.000 1.119 139 R CA 1.452 57.412 56.100 -0.233 0.000 0.970 139 R CB -0.458 29.803 30.300 -0.064 0.000 0.864 139 R HN 0.337 nan 8.270 nan 0.000 0.440 140 K N 1.062 121.387 120.400 -0.125 0.000 2.002 140 K HA -0.170 4.094 4.320 -0.093 0.000 0.209 140 K C 1.214 177.743 176.600 -0.117 0.000 1.048 140 K CA 1.957 58.189 56.287 -0.093 0.000 0.930 140 K CB 0.022 32.504 32.500 -0.030 0.000 0.714 140 K HN -0.033 nan 8.250 nan 0.000 0.438 141 D N 0.836 121.167 120.400 -0.116 0.000 2.144 141 D HA -0.118 4.466 4.640 -0.093 0.000 0.200 141 D C 1.937 178.115 176.300 -0.203 0.000 0.978 141 D CA 0.802 54.739 54.000 -0.104 0.000 0.833 141 D CB 0.001 40.794 40.800 -0.012 0.000 0.961 141 D HN 0.238 nan 8.370 nan 0.000 0.470 142 I N 0.939 121.276 120.570 -0.387 0.000 2.286 142 I HA -0.159 3.955 4.170 -0.093 0.000 0.245 142 I C 2.370 178.288 176.117 -0.331 0.000 1.104 142 I CA 0.643 61.696 61.300 -0.411 0.000 1.397 142 I CB -0.864 36.710 38.000 -0.710 0.000 1.072 142 I HN -0.097 nan 8.210 nan 0.000 0.417 143 A N 1.021 123.629 122.820 -0.353 0.000 1.978 143 A HA -0.156 4.108 4.320 -0.093 0.000 0.220 143 A C 2.537 180.081 177.584 -0.066 0.000 1.170 143 A CA 1.929 53.810 52.037 -0.260 0.000 0.636 143 A CB -0.599 18.282 19.000 -0.198 0.000 0.810 143 A HN 0.439 nan 8.150 nan 0.000 0.448 144 A N -0.402 122.383 122.820 -0.057 0.000 1.930 144 A HA -0.093 4.171 4.320 -0.093 0.000 0.217 144 A C 2.100 179.706 177.584 0.037 0.000 1.175 144 A CA 1.652 53.686 52.037 -0.005 0.000 0.627 144 A CB -0.305 18.688 19.000 -0.011 0.000 0.815 144 A HN 0.549 nan 8.150 nan 0.000 0.443 145 K N -1.533 118.892 120.400 0.042 0.000 2.116 145 K HA -0.039 4.225 4.320 -0.093 0.000 0.203 145 K C 1.761 178.466 176.600 0.176 0.000 1.052 145 K CA 1.225 57.561 56.287 0.083 0.000 0.952 145 K CB -0.345 32.193 32.500 0.063 0.000 0.729 145 K HN 0.638 nan 8.250 nan 0.000 0.446 146 Y N 1.679 121.959 120.300 -0.034 0.000 2.040 146 Y HA -0.373 4.153 4.550 -0.040 0.000 0.275 146 Y C 2.652 178.602 175.900 0.083 0.000 1.171 146 Y CA 1.464 59.580 58.100 0.028 0.000 1.123 146 Y CB -0.108 38.359 38.460 0.011 0.000 0.963 146 Y HN 0.044 nan 8.280 nan 0.000 0.493 147 K N 0.718 121.241 120.400 0.206 0.000 2.044 147 K HA -0.314 3.950 4.320 -0.093 0.000 0.210 147 K C 2.085 178.737 176.600 0.087 0.000 1.049 147 K CA 2.014 58.371 56.287 0.117 0.000 0.927 147 K CB -0.302 32.237 32.500 0.065 0.000 0.713 147 K HN 0.403 nan 8.250 nan 0.000 0.443 148 E N 0.617 120.865 120.200 0.080 0.000 2.070 148 E HA -0.228 4.066 4.350 -0.093 0.000 0.197 148 E C 1.818 178.458 176.600 0.067 0.000 1.004 148 E CA 1.572 58.006 56.400 0.057 0.000 0.805 148 E CB -0.137 29.590 29.700 0.045 0.000 0.744 148 E HN 0.424 nan 8.360 nan 0.000 0.451 149 L N -0.519 120.773 121.223 0.115 0.000 2.610 149 L HA 0.103 4.387 4.340 -0.093 0.000 0.232 149 L C 1.419 178.394 176.870 0.174 0.000 1.149 149 L CA 0.507 55.452 54.840 0.176 0.000 0.872 149 L CB 0.040 42.218 42.059 0.199 0.000 0.992 149 L HN 0.515 nan 8.230 nan 0.000 0.447 150 G N -0.917 107.929 108.800 0.077 0.000 2.132 150 G HA2 -0.319 3.585 3.960 -0.093 0.000 0.228 150 G HA3 -0.319 3.585 3.960 -0.093 0.000 0.228 150 G C 0.159 174.873 174.900 -0.310 0.000 1.000 150 G CA -0.068 44.954 45.100 -0.130 0.000 0.693 150 G HN 0.436 nan 8.290 nan 0.000 0.515 151 Y N -0.746 119.520 120.300 -0.056 0.000 2.557 151 Y HA 0.321 4.805 4.550 -0.110 0.000 0.247 151 Y C 2.203 178.149 175.900 0.076 0.000 1.164 151 Y CA 0.442 58.507 58.100 -0.059 0.000 1.218 151 Y CB 0.537 38.833 38.460 -0.274 0.000 1.210 151 Y HN 0.359 nan 8.280 nan 0.000 0.529 152 Q N 0.946 120.876 119.800 0.217 0.000 2.291 152 Q HA 0.125 4.409 4.340 -0.093 0.000 0.205 152 Q C 1.029 177.082 176.000 0.090 0.000 0.970 152 Q CA 1.110 57.022 55.803 0.182 0.000 0.876 152 Q CB 0.011 28.823 28.738 0.123 0.000 0.935 152 Q HN 0.641 nan 8.270 nan 0.000 0.455 153 G N 0.000 108.827 108.800 0.045 0.000 5.446 153 G HA2 0.000 3.904 3.960 -0.093 0.000 0.244 153 G HA3 0.000 3.904 3.960 -0.093 0.000 0.244 153 G CA 0.000 45.108 45.100 0.014 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925