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 3n3w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKNIEKLEQS LTYEFKDKNL LIHALTHKSF KKSYNNERLE FLGDAVLDLV DATA SEQUENCE VGEYLFHKFA KDAEGDLSKL RAALVNEKSF AKIANSLNLG DFILMSVAEE DATA SEQUENCE NNGGKEKPSI LSDALEAIIG AIHLEAGFEF AKTIALRLIE KNFPQID 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 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 K N 1.714 122.159 120.400 0.076 0.000 2.448 2 K HA 0.115 4.436 4.320 0.001 0.000 0.278 2 K C -0.105 176.582 176.600 0.144 0.000 1.009 2 K CA 0.827 57.158 56.287 0.074 0.000 0.995 2 K CB 0.169 32.689 32.500 0.034 0.000 0.917 2 K HN 0.848 nan 8.250 nan 0.000 0.481 3 N N 2.227 121.012 118.700 0.143 0.000 2.778 3 N HA -0.279 4.461 4.740 0.001 0.000 0.249 3 N C 0.720 176.426 175.510 0.327 0.000 1.069 3 N CA 1.141 54.327 53.050 0.228 0.000 0.831 3 N CB -1.490 37.132 38.487 0.226 0.000 1.142 3 N HN 0.762 nan 8.380 nan 0.000 0.573 4 I N 1.008 121.696 120.570 0.196 0.000 2.335 4 I HA -0.259 3.912 4.170 0.001 0.000 0.251 4 I C 1.828 177.922 176.117 -0.040 0.000 1.129 4 I CA 1.645 62.962 61.300 0.029 0.000 1.402 4 I CB 0.045 38.047 38.000 0.004 0.000 1.069 4 I HN 0.213 nan 8.210 nan 0.000 0.424 5 E N 0.311 120.525 120.200 0.022 0.000 2.338 5 E HA -0.214 4.137 4.350 0.001 0.000 0.197 5 E C 1.959 178.565 176.600 0.011 0.000 1.007 5 E CA 0.707 57.113 56.400 0.010 0.000 0.849 5 E CB 0.081 29.793 29.700 0.021 0.000 0.774 5 E HN 0.534 nan 8.360 nan 0.000 0.506 6 K N 0.317 120.745 120.400 0.048 0.000 2.103 6 K HA -0.098 4.222 4.320 0.001 0.000 0.204 6 K C 2.085 178.674 176.600 -0.020 0.000 1.052 6 K CA 0.504 56.834 56.287 0.073 0.000 0.945 6 K CB -0.022 32.604 32.500 0.210 0.000 0.722 6 K HN 0.039 nan 8.250 nan 0.000 0.443 7 L N 2.105 123.187 121.223 -0.234 0.000 2.056 7 L HA -0.116 4.224 4.340 0.001 0.000 0.207 7 L C 1.737 178.519 176.870 -0.146 0.000 1.078 7 L CA 1.781 56.384 54.840 -0.396 0.000 0.749 7 L CB -0.279 41.213 42.059 -0.945 0.000 0.901 7 L HN 0.111 nan 8.230 nan 0.000 0.433 8 E N -0.929 119.223 120.200 -0.080 0.000 2.153 8 E HA -0.302 4.048 4.350 0.001 0.000 0.194 8 E C 2.050 178.664 176.600 0.023 0.000 0.988 8 E CA 1.316 57.732 56.400 0.026 0.000 0.811 8 E CB -0.124 29.597 29.700 0.034 0.000 0.746 8 E HN 0.652 nan 8.360 nan 0.000 0.466 9 Q N 0.454 120.256 119.800 0.003 0.000 2.083 9 Q HA -0.121 4.220 4.340 0.001 0.000 0.198 9 Q C 2.080 178.089 176.000 0.014 0.000 0.969 9 Q CA 1.444 57.254 55.803 0.011 0.000 0.838 9 Q CB 0.114 28.860 28.738 0.013 0.000 0.900 9 Q HN 0.068 nan 8.270 nan 0.000 0.436 10 S N 0.644 116.348 115.700 0.006 0.000 2.399 10 S HA -0.074 4.396 4.470 0.001 0.000 0.231 10 S C 1.770 176.375 174.600 0.009 0.000 1.022 10 S CA 0.911 59.114 58.200 0.007 0.000 0.983 10 S CB -0.077 63.125 63.200 0.004 0.000 0.803 10 S HN 0.367 nan 8.310 nan 0.000 0.480 11 L N 1.210 122.448 121.223 0.025 0.000 2.341 11 L HA 0.039 4.379 4.340 0.001 0.000 0.214 11 L C 1.218 178.136 176.870 0.080 0.000 1.115 11 L CA 0.920 55.792 54.840 0.054 0.000 0.820 11 L CB -0.703 41.423 42.059 0.112 0.000 0.944 11 L HN 0.505 nan 8.230 nan 0.000 0.452 12 T N -3.734 110.867 114.554 0.077 0.000 4.194 12 T HA -0.329 4.022 4.350 0.001 0.000 0.339 12 T C -0.370 174.442 174.700 0.187 0.000 0.757 12 T CA 0.807 62.959 62.100 0.087 0.000 1.931 12 T CB -2.612 66.285 68.868 0.049 0.000 1.886 12 T HN 0.415 nan 8.240 nan 0.000 0.878 13 Y N -0.032 120.286 120.300 0.030 0.000 2.399 13 Y HA 0.541 5.091 4.550 0.001 0.000 0.327 13 Y C -1.095 174.782 175.900 -0.038 0.000 1.111 13 Y CA -1.064 57.036 58.100 0.001 0.000 1.047 13 Y CB 1.779 40.220 38.460 -0.032 0.000 1.259 13 Y HN 0.384 nan 8.280 nan 0.000 0.434 14 E N 5.879 125.592 120.200 -0.812 0.000 2.151 14 E HA 0.286 4.636 4.350 0.001 0.000 0.275 14 E C -1.342 174.768 176.600 -0.818 0.000 0.936 14 E CA -0.830 55.259 56.400 -0.518 0.000 0.777 14 E CB 1.586 31.110 29.700 -0.294 0.000 1.108 14 E HN 0.427 nan 8.360 nan 0.000 0.401 15 F N 2.141 121.873 119.950 -0.363 0.000 2.471 15 F HA 0.085 4.613 4.527 0.001 0.000 0.353 15 F C 1.632 177.344 175.800 -0.146 0.000 1.113 15 F CA 0.185 58.093 58.000 -0.153 0.000 1.262 15 F CB 0.724 39.744 39.000 0.032 0.000 1.146 15 F HN 0.401 nan 8.300 nan 0.000 0.578 16 K N 0.304 120.735 120.400 0.052 0.000 2.044 16 K HA -0.099 4.222 4.320 0.001 0.000 0.204 16 K C 0.107 176.760 176.600 0.089 0.000 1.049 16 K CA 1.135 57.435 56.287 0.022 0.000 0.945 16 K CB 0.014 32.513 32.500 -0.002 0.000 0.724 16 K HN 0.413 nan 8.250 nan 0.000 0.440 17 D N 0.509 121.011 120.400 0.171 0.000 2.454 17 D HA 0.068 4.709 4.640 0.001 0.000 0.225 17 D C 0.328 176.711 176.300 0.138 0.000 1.081 17 D CA -0.159 53.926 54.000 0.140 0.000 0.864 17 D CB 0.820 41.702 40.800 0.136 0.000 1.040 17 D HN -0.191 nan 8.370 nan 0.000 0.517 18 K N 2.634 123.078 120.400 0.073 0.000 2.152 18 K HA -0.110 4.211 4.320 0.001 0.000 0.206 18 K C 1.090 177.663 176.600 -0.044 0.000 1.048 18 K CA 0.713 56.999 56.287 -0.002 0.000 0.933 18 K CB -0.107 32.395 32.500 0.004 0.000 0.721 18 K HN 0.421 nan 8.250 nan 0.000 0.447 19 N N 1.084 119.797 118.700 0.021 0.000 2.381 19 N HA -0.125 4.615 4.740 0.001 0.000 0.182 19 N C 1.639 177.206 175.510 0.094 0.000 1.025 19 N CA 0.448 53.534 53.050 0.060 0.000 0.888 19 N CB -0.174 38.364 38.487 0.085 0.000 0.965 19 N HN 0.086 nan 8.380 nan 0.000 0.438 20 L N 0.411 121.662 121.223 0.048 0.000 2.095 20 L HA 0.059 4.399 4.340 0.001 0.000 0.204 20 L C 1.888 178.665 176.870 -0.155 0.000 1.080 20 L CA 1.022 55.894 54.840 0.055 0.000 0.759 20 L CB -0.741 41.403 42.059 0.143 0.000 0.914 20 L HN 0.041 nan 8.230 nan 0.000 0.439 21 L N -0.354 120.550 121.223 -0.532 0.000 2.046 21 L HA -0.156 4.184 4.340 0.001 0.000 0.208 21 L C 2.336 179.041 176.870 -0.274 0.000 1.077 21 L CA 1.800 56.195 54.840 -0.742 0.000 0.747 21 L CB -0.632 40.747 42.059 -1.134 0.000 0.896 21 L HN 0.294 nan 8.230 nan 0.000 0.432 22 I N -1.053 119.437 120.570 -0.134 0.000 2.208 22 I HA -0.374 3.796 4.170 0.001 0.000 0.245 22 I C 2.503 178.668 176.117 0.080 0.000 1.097 22 I CA 1.740 63.037 61.300 -0.006 0.000 1.363 22 I CB -0.491 37.540 38.000 0.051 0.000 1.051 22 I HN 0.467 nan 8.210 nan 0.000 0.413 23 H N 0.622 119.690 119.070 -0.005 0.000 2.319 23 H HA -0.188 4.368 4.556 0.001 0.000 0.299 23 H C 2.322 177.559 175.328 -0.151 0.000 1.092 23 H CA 1.292 57.264 56.048 -0.126 0.000 1.302 23 H CB 0.177 29.849 29.762 -0.150 0.000 1.373 23 H HN 0.360 nan 8.280 nan 0.000 0.497 24 A N 0.485 123.310 122.820 0.007 0.000 1.972 24 A HA -0.110 4.211 4.320 0.001 0.000 0.219 24 A C 2.194 179.770 177.584 -0.014 0.000 1.169 24 A CA 1.149 53.157 52.037 -0.048 0.000 0.635 24 A CB -0.492 18.469 19.000 -0.064 0.000 0.810 24 A HN 0.456 nan 8.150 nan 0.000 0.446 25 L N -0.039 121.176 121.223 -0.014 0.000 2.591 25 L HA 0.041 4.382 4.340 0.001 0.000 0.228 25 L C 0.040 176.910 176.870 -0.001 0.000 1.133 25 L CA 0.054 54.892 54.840 -0.003 0.000 0.880 25 L CB -0.109 41.941 42.059 -0.014 0.000 1.033 25 L HN 0.117 nan 8.230 nan 0.000 0.450 26 T N -0.105 114.462 114.554 0.020 0.000 2.762 26 T HA 0.119 4.470 4.350 0.001 0.000 0.303 26 T C 0.039 174.793 174.700 0.090 0.000 0.977 26 T CA -0.295 61.821 62.100 0.027 0.000 0.961 26 T CB 0.222 69.147 68.868 0.095 0.000 0.944 26 T HN 0.112 nan 8.240 nan 0.000 0.481 27 H N 3.532 122.616 119.070 0.022 0.000 2.707 27 H HA 0.069 4.626 4.556 0.001 0.000 0.359 27 H C 1.408 176.807 175.328 0.119 0.000 1.113 27 H CA 0.050 56.135 56.048 0.062 0.000 1.422 27 H CB 0.948 30.741 29.762 0.052 0.000 1.443 27 H HN 0.686 nan 8.280 nan 0.000 0.591 28 K N 1.204 121.269 120.400 -0.559 0.000 2.360 28 K HA -0.133 4.187 4.320 0.001 0.000 0.201 28 K C 1.596 178.133 176.600 -0.105 0.000 1.046 28 K CA 1.592 57.706 56.287 -0.288 0.000 0.940 28 K CB 0.016 32.330 32.500 -0.309 0.000 0.748 28 K HN 0.424 nan 8.250 nan 0.000 0.465 29 S N -0.312 115.386 115.700 -0.004 0.000 2.489 29 S HA -0.055 4.416 4.470 0.001 0.000 0.228 29 S C 1.631 176.372 174.600 0.236 0.000 0.995 29 S CA -0.113 58.205 58.200 0.196 0.000 0.934 29 S CB -0.436 62.988 63.200 0.374 0.000 0.771 29 S HN 0.416 nan 8.310 nan 0.000 0.522 30 F N 2.159 122.173 119.950 0.107 0.000 2.118 30 F HA 0.407 4.934 4.527 0.001 0.000 0.293 30 F C 0.863 176.706 175.800 0.072 0.000 1.102 30 F CA 0.653 58.711 58.000 0.097 0.000 1.247 30 F CB 0.125 39.197 39.000 0.119 0.000 1.017 30 F HN 0.113 nan 8.300 nan 0.000 0.475 31 K N 0.616 121.081 120.400 0.108 0.000 2.535 31 K HA 0.208 4.529 4.320 0.001 0.000 0.251 31 K C -1.133 175.507 176.600 0.066 0.000 0.942 31 K CA -0.808 55.471 56.287 -0.012 0.000 0.798 31 K CB 1.759 34.277 32.500 0.029 0.000 1.267 31 K HN -0.132 nan 8.250 nan 0.000 0.434 32 K N 1.612 122.021 120.400 0.015 0.000 2.448 32 K HA 0.028 4.349 4.320 0.001 0.000 0.278 32 K C -0.377 176.260 176.600 0.063 0.000 1.009 32 K CA 1.026 57.331 56.287 0.030 0.000 0.995 32 K CB 0.328 32.830 32.500 0.004 0.000 0.917 32 K HN 0.770 nan 8.250 nan 0.000 0.481 33 S N 1.435 117.176 115.700 0.068 0.000 3.382 33 S HA -0.253 4.218 4.470 0.001 0.000 0.293 33 S C -0.897 173.802 174.600 0.165 0.000 1.262 33 S CA 1.292 59.544 58.200 0.088 0.000 0.969 33 S CB -1.676 61.563 63.200 0.065 0.000 1.136 33 S HN 0.719 nan 8.310 nan 0.000 0.635 34 Y N 1.905 122.211 120.300 0.009 0.000 2.301 34 Y HA 0.540 5.091 4.550 0.001 0.000 0.325 34 Y C -0.596 175.332 175.900 0.047 0.000 1.103 34 Y CA -0.451 57.637 58.100 -0.020 0.000 1.182 34 Y CB 0.710 39.118 38.460 -0.087 0.000 1.139 34 Y HN 0.410 nan 8.280 nan 0.000 0.443 35 N N 1.193 119.814 118.700 -0.132 0.000 3.106 35 N HA 0.233 4.973 4.740 0.001 0.000 0.253 35 N C -1.132 174.396 175.510 0.030 0.000 1.506 35 N CA -0.792 52.238 53.050 -0.033 0.000 0.876 35 N CB 0.273 38.758 38.487 -0.004 0.000 1.452 35 N HN 0.286 nan 8.380 nan 0.000 0.542 36 N N -0.993 117.710 118.700 0.006 0.000 2.276 36 N HA 0.090 4.831 4.740 0.001 0.000 0.212 36 N C -0.011 175.475 175.510 -0.040 0.000 1.127 36 N CA 0.050 53.075 53.050 -0.041 0.000 0.834 36 N CB -0.021 38.460 38.487 -0.010 0.000 1.014 36 N HN 0.686 nan 8.380 nan 0.000 0.491 37 E N 0.548 120.733 120.200 -0.025 0.000 2.077 37 E HA -0.064 4.287 4.350 0.001 0.000 0.193 37 E C 1.370 177.984 176.600 0.025 0.000 0.989 37 E CA 0.790 57.191 56.400 0.001 0.000 0.800 37 E CB 0.105 29.798 29.700 -0.012 0.000 0.746 37 E HN 0.265 nan 8.360 nan 0.000 0.452 38 R N 0.514 121.007 120.500 -0.013 0.000 2.092 38 R HA -0.054 4.287 4.340 0.001 0.000 0.231 38 R C 2.445 178.786 176.300 0.068 0.000 1.119 38 R CA 0.713 56.824 56.100 0.019 0.000 0.970 38 R CB -0.655 29.626 30.300 -0.032 0.000 0.864 38 R HN 0.255 nan 8.270 nan 0.000 0.440 39 L N 0.911 122.109 121.223 -0.041 0.000 2.141 39 L HA -0.126 4.214 4.340 0.001 0.000 0.209 39 L C 2.679 179.559 176.870 0.017 0.000 1.094 39 L CA 1.087 55.904 54.840 -0.038 0.000 0.763 39 L CB -0.369 41.607 42.059 -0.138 0.000 0.908 39 L HN 0.184 nan 8.230 nan 0.000 0.437 40 E N 0.500 120.723 120.200 0.037 0.000 2.072 40 E HA -0.268 4.083 4.350 0.001 0.000 0.191 40 E C 2.159 178.812 176.600 0.088 0.000 0.985 40 E CA 1.400 57.834 56.400 0.057 0.000 0.801 40 E CB -0.175 29.567 29.700 0.070 0.000 0.750 40 E HN 0.412 nan 8.360 nan 0.000 0.452 41 F N 1.370 121.313 119.950 -0.012 0.000 2.095 41 F HA -0.249 4.279 4.527 0.001 0.000 0.298 41 F C 2.265 178.056 175.800 -0.015 0.000 1.104 41 F CA 1.626 59.621 58.000 -0.008 0.000 1.232 41 F CB -0.511 38.481 39.000 -0.012 0.000 0.987 41 F HN 0.138 nan 8.300 nan 0.000 0.475 42 L N 0.907 122.135 121.223 0.009 0.000 2.017 42 L HA 0.034 4.375 4.340 0.001 0.000 0.208 42 L C 2.498 179.271 176.870 -0.162 0.000 1.073 42 L CA 2.301 57.074 54.840 -0.112 0.000 0.745 42 L CB -1.617 40.463 42.059 0.035 0.000 0.894 42 L HN 0.243 nan 8.230 nan 0.000 0.432 43 G N -1.243 107.508 108.800 -0.082 0.000 2.422 43 G HA2 -0.361 3.600 3.960 0.001 0.000 0.218 43 G HA3 -0.361 3.600 3.960 0.001 0.000 0.218 43 G C 1.302 176.157 174.900 -0.075 0.000 1.146 43 G CA 0.938 45.992 45.100 -0.076 0.000 0.769 43 G HN 0.529 nan 8.290 nan 0.000 0.547 44 D N 0.803 121.161 120.400 -0.070 0.000 2.104 44 D HA -0.021 4.620 4.640 0.001 0.000 0.194 44 D C 2.653 178.905 176.300 -0.080 0.000 0.994 44 D CA 1.627 55.612 54.000 -0.026 0.000 0.830 44 D CB -0.327 40.450 40.800 -0.038 0.000 0.959 44 D HN 0.239 nan 8.370 nan 0.000 0.452 45 A N -0.234 122.463 122.820 -0.206 0.000 1.930 45 A HA -0.068 4.253 4.320 0.001 0.000 0.217 45 A C 2.503 180.007 177.584 -0.133 0.000 1.175 45 A CA 1.470 53.382 52.037 -0.209 0.000 0.627 45 A CB -0.751 18.051 19.000 -0.330 0.000 0.815 45 A HN 0.222 nan 8.150 nan 0.000 0.443 46 V N 0.203 120.034 119.914 -0.137 0.000 2.261 46 V HA -0.279 3.841 4.120 0.001 0.000 0.246 46 V C 2.568 178.698 176.094 0.059 0.000 1.047 46 V CA 2.062 64.332 62.300 -0.050 0.000 1.015 46 V CB -0.863 30.901 31.823 -0.098 0.000 0.642 46 V HN 0.576 nan 8.190 nan 0.000 0.446 47 L N -0.223 121.019 121.223 0.030 0.000 2.079 47 L HA -0.211 4.130 4.340 0.001 0.000 0.210 47 L C 2.370 179.311 176.870 0.119 0.000 1.081 47 L CA 1.583 56.478 54.840 0.091 0.000 0.752 47 L CB -0.758 41.384 42.059 0.139 0.000 0.896 47 L HN 0.329 nan 8.230 nan 0.000 0.433 48 D N -0.164 120.279 120.400 0.071 0.000 2.149 48 D HA -0.181 4.459 4.640 0.001 0.000 0.198 48 D C 2.005 178.337 176.300 0.053 0.000 0.990 48 D CA 1.089 55.117 54.000 0.047 0.000 0.839 48 D CB -0.020 40.777 40.800 -0.006 0.000 0.948 48 D HN 0.135 nan 8.370 nan 0.000 0.460 49 L N 0.086 121.341 121.223 0.054 0.000 2.095 49 L HA -0.052 4.288 4.340 0.001 0.000 0.204 49 L C 2.150 179.133 176.870 0.188 0.000 1.080 49 L CA 1.117 55.995 54.840 0.063 0.000 0.759 49 L CB -0.453 41.585 42.059 -0.035 0.000 0.914 49 L HN -0.138 nan 8.230 nan 0.000 0.439 50 V N -0.972 119.095 119.914 0.255 0.000 2.295 50 V HA -0.273 3.848 4.120 0.001 0.000 0.246 50 V C 2.486 178.698 176.094 0.197 0.000 1.049 50 V CA 1.788 64.228 62.300 0.233 0.000 1.024 50 V CB -0.530 31.356 31.823 0.106 0.000 0.648 50 V HN 0.336 nan 8.190 nan 0.000 0.447 51 V N 0.674 120.687 119.914 0.165 0.000 2.379 51 V HA -0.095 4.025 4.120 0.001 0.000 0.245 51 V C 2.655 178.887 176.094 0.230 0.000 1.044 51 V CA 1.932 64.341 62.300 0.183 0.000 1.036 51 V CB -1.382 30.521 31.823 0.133 0.000 0.664 51 V HN 0.594 nan 8.190 nan 0.000 0.453 52 G N -0.434 108.460 108.800 0.158 0.000 2.476 52 G HA2 -0.342 3.618 3.960 0.001 0.000 0.218 52 G HA3 -0.342 3.618 3.960 0.001 0.000 0.218 52 G C 1.539 176.533 174.900 0.156 0.000 1.164 52 G CA 1.185 46.364 45.100 0.131 0.000 0.768 52 G HN 0.570 nan 8.290 nan 0.000 0.560 53 E N -0.743 119.544 120.200 0.145 0.000 2.072 53 E HA -0.185 4.165 4.350 0.001 0.000 0.191 53 E C 2.087 178.829 176.600 0.236 0.000 0.985 53 E CA 0.893 57.361 56.400 0.112 0.000 0.801 53 E CB -0.327 29.468 29.700 0.159 0.000 0.750 53 E HN 0.551 nan 8.360 nan 0.000 0.452 54 Y N 1.248 121.657 120.300 0.181 0.000 2.128 54 Y HA -0.253 4.297 4.550 0.001 0.000 0.284 54 Y C 1.928 177.944 175.900 0.193 0.000 1.154 54 Y CA 1.904 60.120 58.100 0.194 0.000 1.149 54 Y CB -0.291 38.255 38.460 0.143 0.000 0.976 54 Y HN 0.031 nan 8.280 nan 0.000 0.505 55 L N -1.069 120.320 121.223 0.277 0.000 2.046 55 L HA -0.192 4.149 4.340 0.001 0.000 0.208 55 L C 2.403 179.392 176.870 0.199 0.000 1.077 55 L CA 1.559 56.544 54.840 0.240 0.000 0.747 55 L CB -0.817 41.434 42.059 0.319 0.000 0.896 55 L HN 0.336 nan 8.230 nan 0.000 0.432 56 F N 0.334 120.280 119.950 -0.007 0.000 2.091 56 F HA -0.313 4.215 4.527 0.001 0.000 0.299 56 F C 2.752 178.481 175.800 -0.118 0.000 1.103 56 F CA 1.882 59.820 58.000 -0.103 0.000 1.228 56 F CB -0.219 38.630 39.000 -0.251 0.000 0.984 56 F HN 0.146 nan 8.300 nan 0.000 0.477 57 H N 0.008 119.165 119.070 0.144 0.000 2.372 57 H HA -0.077 4.480 4.556 0.001 0.000 0.301 57 H C 2.277 177.494 175.328 -0.185 0.000 1.065 57 H CA 1.497 57.533 56.048 -0.020 0.000 1.364 57 H CB -0.627 29.169 29.762 0.057 0.000 1.406 57 H HN 0.322 nan 8.280 nan 0.000 0.521 58 K N 0.573 120.863 120.400 -0.183 0.000 2.063 58 K HA -0.128 4.193 4.320 0.001 0.000 0.208 58 K C 0.584 176.880 176.600 -0.507 0.000 1.048 58 K CA 1.284 57.295 56.287 -0.460 0.000 0.928 58 K CB -0.025 31.992 32.500 -0.806 0.000 0.713 58 K HN 0.068 nan 8.250 nan 0.000 0.442 59 F N 0.110 119.967 119.950 -0.155 0.000 2.668 59 F HA 0.322 4.849 4.527 0.001 0.000 0.297 59 F C 1.440 177.131 175.800 -0.182 0.000 1.124 59 F CA -0.151 57.767 58.000 -0.137 0.000 1.353 59 F CB 0.357 39.292 39.000 -0.109 0.000 0.992 59 F HN 0.049 nan 8.300 nan 0.000 0.524 60 A N 0.117 122.868 122.820 -0.114 0.000 2.024 60 A HA -0.169 4.152 4.320 0.001 0.000 0.220 60 A C 2.205 179.718 177.584 -0.119 0.000 1.164 60 A CA 1.506 53.412 52.037 -0.218 0.000 0.643 60 A CB -0.200 18.660 19.000 -0.234 0.000 0.806 60 A HN 0.097 nan 8.150 nan 0.000 0.451 61 K N 0.361 120.725 120.400 -0.061 0.000 2.393 61 K HA 0.101 4.422 4.320 0.001 0.000 0.193 61 K C -0.832 175.765 176.600 -0.006 0.000 1.026 61 K CA 0.061 56.327 56.287 -0.036 0.000 1.064 61 K CB -0.183 32.296 32.500 -0.035 0.000 0.833 61 K HN 0.349 nan 8.250 nan 0.000 0.521 62 D N 0.923 121.343 120.400 0.032 0.000 2.380 62 D HA 0.217 4.857 4.640 0.001 0.000 0.230 62 D C 0.796 177.097 176.300 0.000 0.000 1.154 62 D CA -0.074 53.954 54.000 0.047 0.000 0.859 62 D CB 1.504 42.388 40.800 0.140 0.000 1.045 62 D HN 0.002 nan 8.370 nan 0.000 0.495 63 A N 3.175 125.986 122.820 -0.013 0.000 2.015 63 A HA -0.094 4.227 4.320 0.001 0.000 0.219 63 A C 0.691 178.253 177.584 -0.036 0.000 1.163 63 A CA 0.907 52.928 52.037 -0.026 0.000 0.646 63 A CB -0.105 18.882 19.000 -0.021 0.000 0.806 63 A HN 0.436 nan 8.150 nan 0.000 0.448 64 E N -0.767 119.412 120.200 -0.035 0.000 2.227 64 E HA 0.550 4.900 4.350 0.001 0.000 0.282 64 E C -0.004 176.536 176.600 -0.099 0.000 1.015 64 E CA 0.617 56.985 56.400 -0.053 0.000 0.823 64 E CB 1.281 30.958 29.700 -0.039 0.000 1.081 64 E HN 0.567 nan 8.360 nan 0.000 0.396 65 G N 2.242 110.967 108.800 -0.125 0.000 2.220 65 G HA2 0.139 4.099 3.960 0.001 0.000 0.232 65 G HA3 0.139 4.099 3.960 0.001 0.000 0.232 65 G C -1.714 173.078 174.900 -0.181 0.000 1.680 65 G CA -1.143 43.830 45.100 -0.211 0.000 0.922 65 G HN 0.447 nan 8.290 nan 0.000 0.723 66 D N 2.567 122.863 120.400 -0.173 0.000 2.479 66 D HA 0.322 4.962 4.640 0.001 0.000 0.218 66 D C 1.832 178.046 176.300 -0.143 0.000 1.131 66 D CA -0.664 53.261 54.000 -0.125 0.000 0.916 66 D CB 0.575 41.319 40.800 -0.094 0.000 1.022 66 D HN 0.264 nan 8.370 nan 0.000 0.515 67 L N 2.053 123.201 121.223 -0.125 0.000 2.131 67 L HA -0.131 4.209 4.340 0.001 0.000 0.210 67 L C 2.251 179.095 176.870 -0.044 0.000 1.092 67 L CA 0.675 55.459 54.840 -0.092 0.000 0.759 67 L CB -0.442 41.602 42.059 -0.026 0.000 0.903 67 L HN 0.337 nan 8.230 nan 0.000 0.435 68 S N 0.200 115.876 115.700 -0.040 0.000 2.368 68 S HA -0.246 4.225 4.470 0.001 0.000 0.225 68 S C 2.084 176.658 174.600 -0.042 0.000 1.030 68 S CA 1.702 59.884 58.200 -0.030 0.000 0.999 68 S CB -0.015 63.168 63.200 -0.028 0.000 0.844 68 S HN 0.376 nan 8.310 nan 0.000 0.459 69 K N 0.400 120.765 120.400 -0.057 0.000 2.062 69 K HA 0.067 4.388 4.320 0.001 0.000 0.205 69 K C 2.130 178.690 176.600 -0.067 0.000 1.051 69 K CA 1.163 57.412 56.287 -0.063 0.000 0.941 69 K CB -0.262 32.197 32.500 -0.067 0.000 0.719 69 K HN 0.391 nan 8.250 nan 0.000 0.440 70 L N 0.635 121.814 121.223 -0.074 0.000 2.083 70 L HA -0.157 4.184 4.340 0.001 0.000 0.209 70 L C 2.822 179.677 176.870 -0.024 0.000 1.083 70 L CA 1.304 56.111 54.840 -0.054 0.000 0.752 70 L CB -0.492 41.526 42.059 -0.068 0.000 0.899 70 L HN 0.296 nan 8.230 nan 0.000 0.433 71 R N 0.599 121.092 120.500 -0.012 0.000 2.073 71 R HA -0.162 4.179 4.340 0.001 0.000 0.234 71 R C 2.407 178.669 176.300 -0.063 0.000 1.134 71 R CA 1.453 57.552 56.100 -0.002 0.000 0.952 71 R CB -0.252 30.058 30.300 0.017 0.000 0.850 71 R HN 0.295 nan 8.270 nan 0.000 0.433 72 A N 0.857 123.632 122.820 -0.075 0.000 1.908 72 A HA -0.163 4.157 4.320 0.001 0.000 0.218 72 A C 2.382 179.876 177.584 -0.151 0.000 1.181 72 A CA 1.855 53.826 52.037 -0.109 0.000 0.627 72 A CB -0.885 18.064 19.000 -0.083 0.000 0.818 72 A HN 0.576 nan 8.150 nan 0.000 0.445 73 A N -0.674 122.067 122.820 -0.131 0.000 1.972 73 A HA -0.005 4.315 4.320 0.001 0.000 0.219 73 A C 2.127 179.564 177.584 -0.245 0.000 1.169 73 A CA 1.505 53.444 52.037 -0.162 0.000 0.635 73 A CB -0.447 18.477 19.000 -0.125 0.000 0.810 73 A HN 0.488 nan 8.150 nan 0.000 0.446 74 L N -0.587 120.505 121.223 -0.220 0.000 2.209 74 L HA -0.018 4.322 4.340 0.001 0.000 0.207 74 L C 1.952 178.603 176.870 -0.366 0.000 1.094 74 L CA 1.047 55.726 54.840 -0.269 0.000 0.790 74 L CB 0.103 42.088 42.059 -0.123 0.000 0.932 74 L HN 0.412 nan 8.230 nan 0.000 0.447 75 V N -2.810 116.844 119.914 -0.434 0.000 3.376 75 V HA 0.197 4.318 4.120 0.001 0.000 0.313 75 V C 0.516 176.026 176.094 -0.975 0.000 1.393 75 V CA -0.661 61.090 62.300 -0.914 0.000 1.125 75 V CB -1.066 30.569 31.823 -0.313 0.000 1.037 75 V HN 0.430 nan 8.190 nan 0.000 0.440 76 N N 0.387 118.733 118.700 -0.591 0.000 2.381 76 N HA 0.042 4.782 4.740 0.001 0.000 0.254 76 N C 1.081 176.396 175.510 -0.324 0.000 1.264 76 N CA 0.335 53.168 53.050 -0.362 0.000 0.942 76 N CB 0.549 38.909 38.487 -0.211 0.000 1.190 76 N HN 0.426 nan 8.380 nan 0.000 0.495 77 E N -0.055 120.066 120.200 -0.132 0.000 2.097 77 E HA -0.323 4.027 4.350 0.001 0.000 0.196 77 E C 1.390 178.005 176.600 0.024 0.000 1.000 77 E CA 1.367 57.758 56.400 -0.014 0.000 0.804 77 E CB -0.019 29.689 29.700 0.014 0.000 0.740 77 E HN 0.685 nan 8.360 nan 0.000 0.454 78 K N -0.096 120.299 120.400 -0.007 0.000 2.097 78 K HA -0.094 4.227 4.320 0.001 0.000 0.205 78 K C 2.234 178.890 176.600 0.092 0.000 1.050 78 K CA 1.500 57.808 56.287 0.036 0.000 0.938 78 K CB 0.022 32.528 32.500 0.011 0.000 0.718 78 K HN 0.026 nan 8.250 nan 0.000 0.442 79 S N 0.487 116.206 115.700 0.032 0.000 2.368 79 S HA -0.070 4.401 4.470 0.001 0.000 0.224 79 S C 1.607 176.458 174.600 0.418 0.000 1.029 79 S CA 0.965 59.277 58.200 0.188 0.000 0.988 79 S CB -0.275 62.845 63.200 -0.135 0.000 0.838 79 S HN 0.225 nan 8.310 nan 0.000 0.462 80 F N 1.925 121.951 119.950 0.127 0.000 2.234 80 F HA 0.154 4.681 4.527 0.001 0.000 0.299 80 F C 2.549 178.399 175.800 0.083 0.000 1.087 80 F CA -0.153 57.908 58.000 0.102 0.000 1.340 80 F CB -1.408 37.630 39.000 0.064 0.000 1.031 80 F HN 0.181 nan 8.300 nan 0.000 0.500 81 A N -0.122 122.852 122.820 0.258 0.000 1.930 81 A HA -0.213 4.107 4.320 0.001 0.000 0.217 81 A C 2.351 180.015 177.584 0.134 0.000 1.175 81 A CA 1.733 53.865 52.037 0.158 0.000 0.627 81 A CB -0.663 18.406 19.000 0.114 0.000 0.815 81 A HN 0.336 nan 8.150 nan 0.000 0.443 82 K N -0.179 120.320 120.400 0.165 0.000 2.025 82 K HA -0.045 4.275 4.320 0.001 0.000 0.207 82 K C 1.790 178.422 176.600 0.054 0.000 1.049 82 K CA 1.491 57.845 56.287 0.111 0.000 0.933 82 K CB -0.311 32.286 32.500 0.163 0.000 0.714 82 K HN 0.470 nan 8.250 nan 0.000 0.438 83 I N 1.177 121.804 120.570 0.095 0.000 2.226 83 I HA -0.264 3.907 4.170 0.001 0.000 0.245 83 I C 2.502 178.629 176.117 0.018 0.000 1.100 83 I CA 1.159 62.472 61.300 0.021 0.000 1.374 83 I CB -0.405 37.636 38.000 0.070 0.000 1.057 83 I HN 0.282 nan 8.210 nan 0.000 0.413 84 A N 1.068 123.920 122.820 0.053 0.000 1.908 84 A HA -0.260 4.060 4.320 0.001 0.000 0.218 84 A C 2.023 179.635 177.584 0.046 0.000 1.181 84 A CA 2.365 54.428 52.037 0.044 0.000 0.627 84 A CB -1.065 17.973 19.000 0.064 0.000 0.818 84 A HN 0.501 nan 8.150 nan 0.000 0.445 85 N N 0.168 118.895 118.700 0.045 0.000 2.244 85 N HA -0.126 4.614 4.740 0.001 0.000 0.183 85 N C 1.773 177.298 175.510 0.025 0.000 1.016 85 N CA 1.311 54.383 53.050 0.037 0.000 0.866 85 N CB -0.124 38.382 38.487 0.031 0.000 0.980 85 N HN 0.628 nan 8.380 nan 0.000 0.430 86 S N 0.176 115.879 115.700 0.005 0.000 2.515 86 S HA 0.028 4.498 4.470 0.001 0.000 0.231 86 S C 1.406 176.013 174.600 0.012 0.000 0.987 86 S CA 0.541 58.736 58.200 -0.009 0.000 0.936 86 S CB -0.176 62.995 63.200 -0.049 0.000 0.766 86 S HN 0.270 nan 8.310 nan 0.000 0.528 87 L N 0.545 121.786 121.223 0.031 0.000 2.640 87 L HA 0.285 4.626 4.340 0.001 0.000 0.230 87 L C 0.083 177.032 176.870 0.132 0.000 1.123 87 L CA -0.220 54.651 54.840 0.052 0.000 0.900 87 L CB -0.521 41.553 42.059 0.024 0.000 1.146 87 L HN 0.182 nan 8.230 nan 0.000 0.484 88 N N 0.318 119.091 118.700 0.121 0.000 2.725 88 N HA -0.219 4.522 4.740 0.001 0.000 0.249 88 N C 1.016 176.673 175.510 0.246 0.000 1.103 88 N CA 0.592 53.732 53.050 0.150 0.000 0.707 88 N CB -1.560 37.028 38.487 0.169 0.000 1.043 88 N HN 0.342 nan 8.380 nan 0.000 0.553 89 L N -0.651 120.694 121.223 0.203 0.000 2.189 89 L HA -0.157 4.184 4.340 0.001 0.000 0.214 89 L C 2.550 179.523 176.870 0.172 0.000 1.097 89 L CA 1.848 56.828 54.840 0.233 0.000 0.764 89 L CB -0.596 41.531 42.059 0.114 0.000 0.900 89 L HN 0.425 nan 8.230 nan 0.000 0.436 90 G N -0.275 108.574 108.800 0.082 0.000 2.450 90 G HA2 -0.255 3.706 3.960 0.001 0.000 0.220 90 G HA3 -0.255 3.706 3.960 0.001 0.000 0.220 90 G C 1.069 175.943 174.900 -0.042 0.000 1.130 90 G CA 0.832 45.942 45.100 0.015 0.000 0.760 90 G HN 0.350 nan 8.290 nan 0.000 0.557 91 D N -0.341 119.992 120.400 -0.111 0.000 2.317 91 D HA 0.049 4.689 4.640 0.001 0.000 0.211 91 D C 1.493 177.507 176.300 -0.477 0.000 0.966 91 D CA 0.399 54.199 54.000 -0.334 0.000 0.876 91 D CB -0.053 40.421 40.800 -0.543 0.000 0.927 91 D HN 0.438 nan 8.370 nan 0.000 0.519 92 F N 0.186 120.114 119.950 -0.036 0.000 2.694 92 F HA 0.286 4.814 4.527 0.001 0.000 0.292 92 F C 1.147 176.902 175.800 -0.075 0.000 1.121 92 F CA -0.432 57.539 58.000 -0.048 0.000 1.352 92 F CB 0.318 39.295 39.000 -0.037 0.000 1.107 92 F HN -0.246 nan 8.300 nan 0.000 0.597 93 I N 2.388 123.006 120.570 0.081 0.000 2.648 93 I HA -0.050 4.121 4.170 0.001 0.000 0.284 93 I C -0.237 175.822 176.117 -0.095 0.000 1.153 93 I CA 0.143 61.447 61.300 0.005 0.000 1.426 93 I CB 0.485 38.492 38.000 0.012 0.000 1.381 93 I HN -0.119 nan 8.210 nan 0.000 0.571 94 L N 8.228 129.330 121.223 -0.202 0.000 2.264 94 L HA 0.542 4.882 4.340 0.001 0.000 0.289 94 L C -0.046 176.616 176.870 -0.347 0.000 1.044 94 L CA -0.277 54.250 54.840 -0.522 0.000 0.807 94 L CB 0.729 42.156 42.059 -1.055 0.000 1.192 94 L HN 0.644 nan 8.230 nan 0.000 0.425 95 M N 1.415 120.946 119.600 -0.115 0.000 2.569 95 M HA 0.538 5.019 4.480 0.001 0.000 0.279 95 M C -0.286 176.232 176.300 0.364 0.000 1.253 95 M CA -0.734 54.688 55.300 0.202 0.000 0.867 95 M CB 2.234 34.861 32.600 0.045 0.000 1.727 95 M HN 0.424 nan 8.290 nan 0.000 0.467 96 S N 0.750 116.661 115.700 0.352 0.000 2.580 96 S HA 0.214 4.685 4.470 0.001 0.000 0.266 96 S C 0.925 175.612 174.600 0.145 0.000 1.354 96 S CA -0.375 57.966 58.200 0.235 0.000 1.008 96 S CB 0.840 64.134 63.200 0.157 0.000 0.898 96 S HN 0.609 nan 8.310 nan 0.000 0.555 97 V N 2.117 122.093 119.914 0.103 0.000 2.287 97 V HA -0.193 3.928 4.120 0.001 0.000 0.248 97 V C 2.999 179.122 176.094 0.049 0.000 1.053 97 V CA 2.386 64.725 62.300 0.065 0.000 1.027 97 V CB -1.855 29.995 31.823 0.046 0.000 0.646 97 V HN 1.037 nan 8.190 nan 0.000 0.447 98 A N -0.206 122.643 122.820 0.049 0.000 1.940 98 A HA -0.269 4.052 4.320 0.001 0.000 0.219 98 A C 2.194 179.800 177.584 0.037 0.000 1.176 98 A CA 2.154 54.215 52.037 0.039 0.000 0.631 98 A CB -0.475 18.549 19.000 0.040 0.000 0.814 98 A HN 0.573 nan 8.150 nan 0.000 0.446 99 E N 0.060 120.290 120.200 0.050 0.000 2.072 99 E HA -0.165 4.185 4.350 0.001 0.000 0.190 99 E C 1.944 178.538 176.600 -0.010 0.000 0.982 99 E CA 1.537 57.951 56.400 0.023 0.000 0.803 99 E CB -0.266 29.454 29.700 0.034 0.000 0.755 99 E HN 0.718 nan 8.360 nan 0.000 0.453 100 E N -0.325 119.878 120.200 0.005 0.000 2.106 100 E HA -0.180 4.170 4.350 0.001 0.000 0.192 100 E C 1.417 178.014 176.600 -0.005 0.000 0.984 100 E CA 1.194 57.589 56.400 -0.008 0.000 0.806 100 E CB -0.072 29.631 29.700 0.005 0.000 0.750 100 E HN 0.185 nan 8.360 nan 0.000 0.458 101 N N 0.994 119.698 118.700 0.007 0.000 2.381 101 N HA -0.084 4.656 4.740 0.001 0.000 0.182 101 N C 0.741 176.253 175.510 0.003 0.000 1.025 101 N CA 0.629 53.683 53.050 0.005 0.000 0.888 101 N CB -0.212 38.282 38.487 0.011 0.000 0.965 101 N HN 0.181 nan 8.380 nan 0.000 0.438 102 N N 0.161 118.863 118.700 0.003 0.000 2.449 102 N HA 0.088 4.829 4.740 0.001 0.000 0.191 102 N C 0.745 176.252 175.510 -0.006 0.000 1.161 102 N CA 0.485 53.536 53.050 0.002 0.000 0.863 102 N CB 0.137 38.630 38.487 0.009 0.000 0.980 102 N HN 0.282 nan 8.380 nan 0.000 0.458 103 G N -0.452 108.340 108.800 -0.012 0.000 2.137 103 G HA2 -0.251 3.710 3.960 0.001 0.000 0.237 103 G HA3 -0.251 3.710 3.960 0.001 0.000 0.237 103 G C 1.146 176.027 174.900 -0.032 0.000 1.002 103 G CA 0.270 45.360 45.100 -0.017 0.000 0.702 103 G HN 0.461 nan 8.290 nan 0.000 0.515 104 G N 0.209 108.978 108.800 -0.052 0.000 2.450 104 G HA2 -0.175 3.786 3.960 0.001 0.000 0.220 104 G HA3 -0.175 3.786 3.960 0.001 0.000 0.220 104 G C 1.568 176.413 174.900 -0.092 0.000 1.130 104 G CA 1.479 46.517 45.100 -0.102 0.000 0.760 104 G HN 0.610 nan 8.290 nan 0.000 0.557 105 K N 0.003 120.365 120.400 -0.062 0.000 2.362 105 K HA -0.023 4.298 4.320 0.001 0.000 0.200 105 K C 1.792 178.377 176.600 -0.025 0.000 1.046 105 K CA 1.087 57.347 56.287 -0.046 0.000 0.952 105 K CB 0.066 32.542 32.500 -0.040 0.000 0.753 105 K HN 0.340 nan 8.250 nan 0.000 0.466 106 E N 0.028 120.216 120.200 -0.020 0.000 2.526 106 E HA 0.066 4.417 4.350 0.001 0.000 0.208 106 E C -0.727 175.875 176.600 0.002 0.000 0.997 106 E CA -0.096 56.301 56.400 -0.004 0.000 0.961 106 E CB 0.682 30.380 29.700 -0.003 0.000 1.030 106 E HN 0.049 nan 8.360 nan 0.000 0.483 107 K N 2.024 122.419 120.400 -0.008 0.000 2.412 107 K HA 0.032 4.352 4.320 0.001 0.000 0.284 107 K C -1.868 174.747 176.600 0.024 0.000 1.046 107 K CA -1.237 55.052 56.287 0.004 0.000 0.999 107 K CB 0.688 33.184 32.500 -0.008 0.000 0.941 107 K HN -0.097 nan 8.250 nan 0.000 0.474 108 P HA -0.227 nan 4.420 nan 0.000 0.218 108 P C 1.204 178.545 177.300 0.069 0.000 1.148 108 P CA 1.269 64.402 63.100 0.054 0.000 0.822 108 P CB 0.156 31.887 31.700 0.051 0.000 0.784 109 S N -0.956 114.782 115.700 0.063 0.000 2.402 109 S HA -0.099 4.372 4.470 0.001 0.000 0.229 109 S C 2.012 176.671 174.600 0.097 0.000 1.021 109 S CA 0.879 59.128 58.200 0.081 0.000 0.974 109 S CB -1.531 61.715 63.200 0.077 0.000 0.800 109 S HN 0.068 nan 8.310 nan 0.000 0.484 110 I N 1.250 121.868 120.570 0.080 0.000 2.286 110 I HA -0.100 4.070 4.170 0.001 0.000 0.245 110 I C 2.459 178.624 176.117 0.081 0.000 1.104 110 I CA 1.015 62.367 61.300 0.086 0.000 1.397 110 I CB -0.408 37.578 38.000 -0.023 0.000 1.072 110 I HN 0.267 nan 8.210 nan 0.000 0.417 111 L N -0.063 121.199 121.223 0.064 0.000 2.017 111 L HA -0.239 4.101 4.340 0.001 0.000 0.208 111 L C 2.803 179.727 176.870 0.091 0.000 1.073 111 L CA 1.626 56.508 54.840 0.070 0.000 0.745 111 L CB -0.639 41.459 42.059 0.066 0.000 0.894 111 L HN 0.255 nan 8.230 nan 0.000 0.432 112 S N -0.186 115.589 115.700 0.124 0.000 2.353 112 S HA -0.232 4.238 4.470 0.001 0.000 0.222 112 S C 1.683 176.369 174.600 0.143 0.000 1.035 112 S CA 1.874 60.183 58.200 0.182 0.000 1.025 112 S CB -0.281 63.046 63.200 0.211 0.000 0.902 112 S HN 0.392 nan 8.310 nan 0.000 0.440 113 D N 1.401 121.875 120.400 0.122 0.000 2.123 113 D HA -0.029 4.611 4.640 0.001 0.000 0.196 113 D C 2.232 178.571 176.300 0.065 0.000 0.992 113 D CA 1.398 55.459 54.000 0.101 0.000 0.833 113 D CB -0.730 40.136 40.800 0.109 0.000 0.954 113 D HN 0.515 nan 8.370 nan 0.000 0.455 114 A N 0.518 123.376 122.820 0.064 0.000 1.902 114 A HA -0.128 4.193 4.320 0.001 0.000 0.217 114 A C 2.151 179.736 177.584 0.002 0.000 1.181 114 A CA 0.991 53.050 52.037 0.038 0.000 0.623 114 A CB -0.720 18.309 19.000 0.048 0.000 0.818 114 A HN 0.246 nan 8.150 nan 0.000 0.443 115 L N 0.163 121.378 121.223 -0.014 0.000 1.989 115 L HA -0.185 4.155 4.340 0.001 0.000 0.211 115 L C 2.215 179.007 176.870 -0.129 0.000 1.071 115 L CA 2.556 57.343 54.840 -0.088 0.000 0.749 115 L CB -0.704 41.261 42.059 -0.157 0.000 0.890 115 L HN 0.531 nan 8.230 nan 0.000 0.431 116 E N -0.555 119.578 120.200 -0.113 0.000 2.085 116 E HA -0.239 4.111 4.350 0.001 0.000 0.194 116 E C 2.153 178.725 176.600 -0.046 0.000 0.994 116 E CA 1.211 57.555 56.400 -0.094 0.000 0.801 116 E CB -0.348 29.354 29.700 0.002 0.000 0.743 116 E HN 0.670 nan 8.360 nan 0.000 0.453 117 A N 0.977 123.786 122.820 -0.019 0.000 1.933 117 A HA -0.162 4.158 4.320 0.001 0.000 0.218 117 A C 2.136 179.718 177.584 -0.004 0.000 1.175 117 A CA 0.990 53.017 52.037 -0.016 0.000 0.628 117 A CB -0.510 18.476 19.000 -0.023 0.000 0.814 117 A HN 0.149 nan 8.150 nan 0.000 0.444 118 I N -0.055 120.515 120.570 0.001 0.000 2.252 118 I HA -0.216 3.955 4.170 0.001 0.000 0.245 118 I C 2.086 178.245 176.117 0.070 0.000 1.102 118 I CA 0.860 62.195 61.300 0.059 0.000 1.385 118 I CB -0.248 37.779 38.000 0.046 0.000 1.064 118 I HN 0.237 nan 8.210 nan 0.000 0.414 119 I N 0.934 121.494 120.570 -0.016 0.000 2.286 119 I HA -0.172 3.999 4.170 0.001 0.000 0.248 119 I C 2.694 178.811 176.117 0.000 0.000 1.115 119 I CA 1.655 62.928 61.300 -0.045 0.000 1.392 119 I CB -1.999 35.938 38.000 -0.106 0.000 1.065 119 I HN 0.231 nan 8.210 nan 0.000 0.418 120 G N 0.693 109.497 108.800 0.007 0.000 2.422 120 G HA2 -0.177 3.784 3.960 0.001 0.000 0.218 120 G HA3 -0.177 3.784 3.960 0.001 0.000 0.218 120 G C 1.874 176.833 174.900 0.098 0.000 1.146 120 G CA 0.935 46.058 45.100 0.039 0.000 0.769 120 G HN 0.481 nan 8.290 nan 0.000 0.547 121 A N 0.828 123.710 122.820 0.104 0.000 1.902 121 A HA 0.048 4.369 4.320 0.001 0.000 0.217 121 A C 2.397 180.080 177.584 0.166 0.000 1.181 121 A CA 1.281 53.432 52.037 0.190 0.000 0.623 121 A CB -0.346 18.836 19.000 0.305 0.000 0.818 121 A HN 0.374 nan 8.150 nan 0.000 0.443 122 I N -1.248 119.336 120.570 0.023 0.000 2.226 122 I HA -0.275 3.896 4.170 0.001 0.000 0.245 122 I C 2.525 178.529 176.117 -0.188 0.000 1.100 122 I CA 1.887 62.987 61.300 -0.333 0.000 1.374 122 I CB -0.565 37.129 38.000 -0.510 0.000 1.057 122 I HN 0.622 nan 8.210 nan 0.000 0.413 123 H N 1.035 120.039 119.070 -0.111 0.000 2.352 123 H HA -0.222 4.334 4.556 0.001 0.000 0.299 123 H C 2.022 177.345 175.328 -0.008 0.000 1.097 123 H CA 1.797 57.826 56.048 -0.033 0.000 1.311 123 H CB -0.076 29.704 29.762 0.031 0.000 1.377 123 H HN 0.149 nan 8.280 nan 0.000 0.504 124 L N 0.509 121.739 121.223 0.012 0.000 2.046 124 L HA -0.086 4.254 4.340 0.001 0.000 0.208 124 L C 2.453 179.284 176.870 -0.066 0.000 1.077 124 L CA 2.171 57.001 54.840 -0.017 0.000 0.747 124 L CB -0.530 41.580 42.059 0.085 0.000 0.896 124 L HN 0.498 nan 8.230 nan 0.000 0.432 125 E N -1.470 118.698 120.200 -0.054 0.000 2.086 125 E HA -0.025 4.325 4.350 0.001 0.000 0.190 125 E C 1.624 178.152 176.600 -0.120 0.000 0.975 125 E CA 0.772 57.144 56.400 -0.047 0.000 0.813 125 E CB 0.056 29.767 29.700 0.017 0.000 0.768 125 E HN 0.478 nan 8.360 nan 0.000 0.457 126 A N 0.232 122.927 122.820 -0.209 0.000 2.431 126 A HA 0.488 4.809 4.320 0.001 0.000 0.239 126 A C 0.658 178.157 177.584 -0.143 0.000 1.230 126 A CA 0.584 52.475 52.037 -0.243 0.000 0.928 126 A CB 0.571 19.258 19.000 -0.522 0.000 1.006 126 A HN 0.340 nan 8.150 nan 0.000 0.520 127 G N -1.430 107.261 108.800 -0.182 0.000 2.730 127 G HA2 -0.126 3.835 3.960 0.001 0.000 0.686 127 G HA3 -0.126 3.835 3.960 0.001 0.000 0.686 127 G C 0.212 175.103 174.900 -0.015 0.000 1.343 127 G CA -0.087 44.922 45.100 -0.151 0.000 0.826 127 G HN 0.952 nan 8.290 nan 0.000 0.582 128 F N 0.770 120.713 119.950 -0.012 0.000 2.069 128 F HA -0.050 4.478 4.527 0.001 0.000 0.298 128 F C 2.541 178.411 175.800 0.117 0.000 1.113 128 F CA 2.629 60.758 58.000 0.215 0.000 1.214 128 F CB 0.015 39.152 39.000 0.230 0.000 0.978 128 F HN 0.558 nan 8.300 nan 0.000 0.474 129 E N -0.185 119.975 120.200 -0.067 0.000 2.118 129 E HA -0.260 4.091 4.350 0.001 0.000 0.195 129 E C 2.224 178.685 176.600 -0.233 0.000 0.992 129 E CA 1.414 57.689 56.400 -0.207 0.000 0.804 129 E CB -0.800 28.903 29.700 0.005 0.000 0.741 129 E HN 0.533 nan 8.360 nan 0.000 0.458 130 F N 0.956 120.784 119.950 -0.204 0.000 2.163 130 F HA -0.128 4.400 4.527 0.001 0.000 0.297 130 F C 2.341 177.973 175.800 -0.280 0.000 1.094 130 F CA 1.254 59.132 58.000 -0.202 0.000 1.290 130 F CB -0.145 38.751 39.000 -0.173 0.000 1.017 130 F HN -0.014 nan 8.300 nan 0.000 0.483 131 A N -0.080 122.693 122.820 -0.078 0.000 1.908 131 A HA -0.267 4.054 4.320 0.001 0.000 0.218 131 A C 2.215 179.636 177.584 -0.273 0.000 1.181 131 A CA 1.987 53.932 52.037 -0.153 0.000 0.627 131 A CB -0.825 18.142 19.000 -0.055 0.000 0.818 131 A HN 0.428 nan 8.150 nan 0.000 0.445 132 K N -0.911 119.205 120.400 -0.473 0.000 2.009 132 K HA -0.161 4.160 4.320 0.001 0.000 0.210 132 K C 2.074 178.498 176.600 -0.294 0.000 1.049 132 K CA 2.039 58.049 56.287 -0.461 0.000 0.929 132 K CB -0.428 31.674 32.500 -0.663 0.000 0.714 132 K HN 0.448 nan 8.250 nan 0.000 0.440 133 T N 1.922 116.275 114.554 -0.334 0.000 2.720 133 T HA -0.139 4.212 4.350 0.001 0.000 0.268 133 T C 1.784 176.333 174.700 -0.251 0.000 1.037 133 T CA 1.350 63.267 62.100 -0.305 0.000 1.144 133 T CB -0.118 68.478 68.868 -0.454 0.000 0.864 133 T HN 0.135 nan 8.240 nan 0.000 0.444 134 I N 1.646 122.059 120.570 -0.261 0.000 2.226 134 I HA -0.096 4.075 4.170 0.001 0.000 0.245 134 I C 2.874 178.913 176.117 -0.130 0.000 1.100 134 I CA 1.072 62.275 61.300 -0.162 0.000 1.374 134 I CB -1.681 36.245 38.000 -0.122 0.000 1.057 134 I HN 0.195 nan 8.210 nan 0.000 0.413 135 A N 0.841 123.574 122.820 -0.145 0.000 1.873 135 A HA -0.115 4.206 4.320 0.001 0.000 0.215 135 A C 2.402 179.925 177.584 -0.101 0.000 1.186 135 A CA 1.080 53.043 52.037 -0.123 0.000 0.616 135 A CB -0.827 18.099 19.000 -0.123 0.000 0.823 135 A HN 0.374 nan 8.150 nan 0.000 0.442 136 L N -0.989 120.169 121.223 -0.107 0.000 2.083 136 L HA -0.185 4.156 4.340 0.001 0.000 0.209 136 L C 2.797 179.618 176.870 -0.081 0.000 1.083 136 L CA 1.796 56.578 54.840 -0.096 0.000 0.752 136 L CB -0.436 41.586 42.059 -0.062 0.000 0.899 136 L HN 0.501 nan 8.230 nan 0.000 0.433 137 R N 0.564 121.015 120.500 -0.082 0.000 2.092 137 R HA -0.132 4.208 4.340 0.001 0.000 0.231 137 R C 2.283 178.547 176.300 -0.060 0.000 1.119 137 R CA 1.138 57.198 56.100 -0.066 0.000 0.970 137 R CB -0.129 30.127 30.300 -0.072 0.000 0.864 137 R HN 0.289 nan 8.270 nan 0.000 0.440 138 L N 0.258 121.442 121.223 -0.065 0.000 2.056 138 L HA -0.140 4.200 4.340 0.001 0.000 0.207 138 L C 2.360 179.201 176.870 -0.049 0.000 1.078 138 L CA 1.154 55.957 54.840 -0.062 0.000 0.749 138 L CB -0.288 41.730 42.059 -0.069 0.000 0.901 138 L HN 0.255 nan 8.230 nan 0.000 0.433 139 I N -0.706 119.855 120.570 -0.015 0.000 2.252 139 I HA -0.233 3.937 4.170 0.001 0.000 0.245 139 I C 2.721 178.862 176.117 0.040 0.000 1.102 139 I CA 0.984 62.328 61.300 0.073 0.000 1.385 139 I CB -0.287 37.738 38.000 0.041 0.000 1.064 139 I HN 0.271 nan 8.210 nan 0.000 0.414 140 E N 1.567 121.755 120.200 -0.020 0.000 2.077 140 E HA -0.218 4.133 4.350 0.001 0.000 0.193 140 E C 2.079 178.666 176.600 -0.022 0.000 0.989 140 E CA 1.364 57.764 56.400 -0.001 0.000 0.800 140 E CB 0.058 29.757 29.700 -0.002 0.000 0.746 140 E HN 0.416 nan 8.360 nan 0.000 0.452 141 K N 0.097 120.463 120.400 -0.056 0.000 2.147 141 K HA -0.057 4.263 4.320 0.001 0.000 0.205 141 K C 1.887 178.401 176.600 -0.144 0.000 1.049 141 K CA 1.121 57.361 56.287 -0.079 0.000 0.936 141 K CB 0.007 32.463 32.500 -0.074 0.000 0.722 141 K HN 0.137 nan 8.250 nan 0.000 0.446 142 N N -0.501 118.043 118.700 -0.261 0.000 2.402 142 N HA 0.004 4.744 4.740 0.001 0.000 0.174 142 N C -0.208 174.874 175.510 -0.714 0.000 1.027 142 N CA 0.699 53.420 53.050 -0.547 0.000 0.891 142 N CB 0.481 38.474 38.487 -0.824 0.000 1.016 142 N HN 0.023 nan 8.380 nan 0.000 0.439 143 F N 1.653 121.610 119.950 0.011 0.000 2.523 143 F HA 0.390 4.918 4.527 0.001 0.000 0.322 143 F C -2.395 173.416 175.800 0.019 0.000 1.361 143 F CA -2.506 55.504 58.000 0.017 0.000 1.151 143 F CB 0.821 39.832 39.000 0.018 0.000 1.391 143 F HN -0.206 nan 8.300 nan 0.000 0.566 144 P HA 0.103 nan 4.420 nan 0.000 0.271 144 P C -0.215 177.157 177.300 0.120 0.000 1.220 144 P CA -0.053 63.107 63.100 0.100 0.000 0.768 144 P CB 0.897 32.628 31.700 0.052 0.000 0.848 145 Q N 2.004 121.877 119.800 0.122 0.000 2.256 145 Q HA 0.431 4.772 4.340 0.001 0.000 0.232 145 Q C 0.200 176.243 176.000 0.071 0.000 0.965 145 Q CA -0.606 55.263 55.803 0.110 0.000 0.908 145 Q CB 0.972 29.788 28.738 0.129 0.000 1.209 145 Q HN 0.474 nan 8.270 nan 0.000 0.489 146 I N 2.243 122.847 120.570 0.057 0.000 2.312 146 I HA 0.078 4.249 4.170 0.001 0.000 0.290 146 I C -0.381 175.748 176.117 0.020 0.000 1.008 146 I CA -0.440 60.882 61.300 0.037 0.000 1.226 146 I CB 0.830 38.852 38.000 0.036 0.000 1.371 146 I HN 0.508 nan 8.210 nan 0.000 0.468 147 D N 0.000 120.405 120.400 0.008 0.000 6.856 147 D HA 0.000 4.641 4.640 0.001 0.000 0.175 147 D CA 0.000 54.007 54.000 0.012 0.000 0.868 147 D CB 0.000 40.811 40.800 0.018 0.000 0.688 147 D HN 0.000 nan 8.370 nan 0.000 0.683