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 1r6n_1_A DATA FIRST_RESID 1 DATA SEQUENCE HEAIAKRLDA CQDQLLELYE ENSIDIHKHI MHWKCIRLES VLLHKAKQMG DATA SEQUENCE LSHIGLQVVP PLTVSETKGH NAIEMQMHLE SLAKTQYGVE PWTLQDTSYE DATA SEQUENCE MWLTPPKRCF KKQGNTVEVK FDGCEDNVME YVVWTHIYLQ DNDSWVKVTS DATA SEQUENCE SVDAKGIYYT CGQFKTYYVN FNKEAQKYGS TNHWEVCYGS TVICSP 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.332 175.328 0.007 0.000 0.993 1 H CA 0.000 56.053 56.048 0.008 0.000 1.023 1 H CB 0.000 29.768 29.762 0.011 0.000 1.292 2 E N 0.369 120.641 120.200 0.121 0.000 2.349 2 E HA 0.124 4.473 4.350 -0.002 0.000 0.230 2 E C 0.926 177.559 176.600 0.056 0.000 1.073 2 E CA 0.518 56.959 56.400 0.068 0.000 1.635 2 E CB 0.448 30.171 29.700 0.037 0.000 3.361 2 E HN 0.475 nan 8.360 nan 0.000 1.066 3 A N 1.199 124.053 122.820 0.057 0.000 2.291 3 A HA 0.098 4.417 4.320 -0.002 0.000 0.220 3 A C 1.739 179.350 177.584 0.045 0.000 1.262 3 A CA 0.057 52.119 52.037 0.043 0.000 0.867 3 A CB -0.516 18.506 19.000 0.036 0.000 0.888 3 A HN 0.225 nan 8.150 nan 0.000 0.487 4 I N -0.082 120.521 120.570 0.056 0.000 2.208 4 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 4 I C 2.509 178.638 176.117 0.020 0.000 1.097 4 I CA 1.745 63.066 61.300 0.035 0.000 1.363 4 I CB -0.213 37.799 38.000 0.020 0.000 1.051 4 I HN 0.345 nan 8.210 nan 0.000 0.413 5 A N -0.482 122.351 122.820 0.022 0.000 1.897 5 A HA -0.210 4.109 4.320 -0.002 0.000 0.215 5 A C 2.434 180.027 177.584 0.015 0.000 1.181 5 A CA 1.625 53.672 52.037 0.017 0.000 0.620 5 A CB -0.613 18.399 19.000 0.020 0.000 0.821 5 A HN 0.401 nan 8.150 nan 0.000 0.443 6 K N -1.114 119.296 120.400 0.017 0.000 2.147 6 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 6 K C 2.234 178.841 176.600 0.012 0.000 1.049 6 K CA 1.225 57.520 56.287 0.014 0.000 0.936 6 K CB -0.041 32.468 32.500 0.015 0.000 0.722 6 K HN 0.186 nan 8.250 nan 0.000 0.446 7 R N 0.311 120.820 120.500 0.015 0.000 2.119 7 R HA -0.010 4.330 4.340 -0.002 0.000 0.222 7 R C 1.956 178.261 176.300 0.009 0.000 1.088 7 R CA 0.547 56.655 56.100 0.013 0.000 0.984 7 R CB -0.348 29.964 30.300 0.020 0.000 0.884 7 R HN 0.125 nan 8.270 nan 0.000 0.447 8 L N 0.354 121.582 121.223 0.009 0.000 2.109 8 L HA -0.050 4.289 4.340 -0.002 0.000 0.207 8 L C 1.491 178.364 176.870 0.005 0.000 1.086 8 L CA 1.895 56.739 54.840 0.006 0.000 0.760 8 L CB -0.437 41.626 42.059 0.007 0.000 0.910 8 L HN 0.117 nan 8.230 nan 0.000 0.437 9 D N -0.637 119.767 120.400 0.005 0.000 2.224 9 D HA -0.109 4.530 4.640 -0.002 0.000 0.205 9 D C 2.054 178.354 176.300 -0.001 0.000 0.965 9 D CA 1.113 55.114 54.000 0.003 0.000 0.852 9 D CB 0.178 40.980 40.800 0.005 0.000 0.947 9 D HN 0.412 nan 8.370 nan 0.000 0.494 10 A N -0.531 122.289 122.820 -0.001 0.000 1.968 10 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 10 A C 2.528 180.107 177.584 -0.010 0.000 1.169 10 A CA 1.159 53.193 52.037 -0.005 0.000 0.638 10 A CB -1.048 17.950 19.000 -0.002 0.000 0.812 10 A HN 0.484 nan 8.150 nan 0.000 0.446 11 C N -0.487 118.809 119.300 -0.007 0.000 2.476 11 C HA -0.072 4.387 4.460 -0.002 0.000 0.278 11 C C 2.718 177.699 174.990 -0.016 0.000 1.274 11 C CA 1.534 60.546 59.018 -0.010 0.000 1.713 11 C CB -1.260 26.479 27.740 -0.001 0.000 2.039 11 C HN 0.680 nan 8.230 nan 0.000 0.484 12 Q N 0.048 119.842 119.800 -0.010 0.000 2.224 12 Q HA -0.192 4.147 4.340 -0.002 0.000 0.203 12 Q C 1.662 177.653 176.000 -0.016 0.000 0.970 12 Q CA 1.952 57.748 55.803 -0.011 0.000 0.865 12 Q CB -0.264 28.472 28.738 -0.005 0.000 0.922 12 Q HN 0.768 nan 8.270 nan 0.000 0.445 13 D N 0.343 120.734 120.400 -0.015 0.000 2.144 13 D HA -0.203 4.436 4.640 -0.002 0.000 0.200 13 D C 1.953 178.237 176.300 -0.027 0.000 0.978 13 D CA 0.941 54.933 54.000 -0.015 0.000 0.833 13 D CB 0.155 40.949 40.800 -0.011 0.000 0.961 13 D HN 0.018 nan 8.370 nan 0.000 0.470 14 Q N -0.019 119.758 119.800 -0.039 0.000 2.079 14 Q HA -0.025 4.314 4.340 -0.002 0.000 0.200 14 Q C 2.094 178.027 176.000 -0.111 0.000 0.974 14 Q CA 1.212 56.977 55.803 -0.065 0.000 0.840 14 Q CB -0.374 28.328 28.738 -0.059 0.000 0.898 14 Q HN 0.412 nan 8.270 nan 0.000 0.430 15 L N -0.379 120.782 121.223 -0.103 0.000 2.046 15 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 15 L C 2.210 179.026 176.870 -0.090 0.000 1.077 15 L CA 0.857 55.607 54.840 -0.150 0.000 0.747 15 L CB -0.583 41.452 42.059 -0.041 0.000 0.896 15 L HN 0.311 nan 8.230 nan 0.000 0.432 16 L N 0.112 121.323 121.223 -0.020 0.000 2.046 16 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 16 L C 2.418 179.320 176.870 0.055 0.000 1.077 16 L CA 1.784 56.651 54.840 0.046 0.000 0.747 16 L CB -0.528 41.547 42.059 0.028 0.000 0.896 16 L HN 0.182 nan 8.230 nan 0.000 0.432 17 E N -0.449 119.742 120.200 -0.016 0.000 2.077 17 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 17 E C 2.161 178.722 176.600 -0.065 0.000 0.989 17 E CA 1.702 58.082 56.400 -0.033 0.000 0.800 17 E CB -0.382 29.287 29.700 -0.051 0.000 0.746 17 E HN 0.566 nan 8.360 nan 0.000 0.452 18 L N -0.512 120.618 121.223 -0.155 0.000 2.093 18 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 18 L C 2.316 179.144 176.870 -0.070 0.000 1.085 18 L CA 1.338 56.038 54.840 -0.233 0.000 0.755 18 L CB -0.567 41.089 42.059 -0.671 0.000 0.904 18 L HN 0.262 nan 8.230 nan 0.000 0.435 19 Y N 1.295 121.551 120.300 -0.074 0.000 2.145 19 Y HA -0.269 4.280 4.550 -0.002 0.000 0.286 19 Y C 2.431 178.355 175.900 0.040 0.000 1.145 19 Y CA 1.758 59.901 58.100 0.072 0.000 1.148 19 Y CB -0.199 38.301 38.460 0.067 0.000 0.981 19 Y HN 0.172 nan 8.280 nan 0.000 0.507 20 E N 0.006 120.151 120.200 -0.091 0.000 2.153 20 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 20 E C 2.135 178.643 176.600 -0.154 0.000 0.988 20 E CA 1.154 57.466 56.400 -0.147 0.000 0.811 20 E CB -0.224 29.471 29.700 -0.009 0.000 0.746 20 E HN 0.641 nan 8.360 nan 0.000 0.466 21 E N 1.382 121.518 120.200 -0.106 0.000 2.130 21 E HA -0.289 4.060 4.350 -0.002 0.000 0.196 21 E C 0.409 176.962 176.600 -0.078 0.000 0.998 21 E CA 1.009 57.363 56.400 -0.077 0.000 0.806 21 E CB -0.085 29.578 29.700 -0.061 0.000 0.738 21 E HN 0.084 nan 8.360 nan 0.000 0.459 22 N N 0.525 119.161 118.700 -0.106 0.000 2.705 22 N HA -0.201 4.538 4.740 -0.002 0.000 0.255 22 N C -1.199 174.313 175.510 0.003 0.000 1.008 22 N CA 0.819 53.824 53.050 -0.075 0.000 0.742 22 N CB -1.308 37.111 38.487 -0.112 0.000 0.906 22 N HN 0.197 nan 8.380 nan 0.000 0.541 23 S N 0.000 115.726 115.700 0.043 0.000 2.617 23 S HA 0.468 4.937 4.470 -0.002 0.000 0.269 23 S C 1.372 176.032 174.600 0.101 0.000 1.292 23 S CA -0.204 58.005 58.200 0.015 0.000 1.010 23 S CB 0.560 63.701 63.200 -0.098 0.000 0.944 23 S HN 0.490 nan 8.310 nan 0.000 0.536 24 I N -0.350 120.251 120.570 0.053 0.000 3.936 24 I HA 0.489 4.658 4.170 -0.002 0.000 0.330 24 I C -0.272 175.895 176.117 0.083 0.000 1.509 24 I CA -0.487 60.884 61.300 0.118 0.000 1.126 24 I CB 0.249 38.282 38.000 0.055 0.000 1.115 24 I HN 0.367 nan 8.210 nan 0.000 0.424 25 D N 2.024 122.391 120.400 -0.054 0.000 2.359 25 D HA 0.218 4.857 4.640 -0.002 0.000 0.230 25 D C 1.131 177.320 176.300 -0.185 0.000 1.118 25 D CA -0.353 53.606 54.000 -0.068 0.000 0.844 25 D CB 1.255 42.018 40.800 -0.062 0.000 1.059 25 D HN 0.357 nan 8.370 nan 0.000 0.493 26 I N 4.268 124.797 120.570 -0.067 0.000 2.300 26 I HA -0.324 3.845 4.170 -0.002 0.000 0.252 26 I C 1.387 177.326 176.117 -0.298 0.000 1.119 26 I CA 1.260 62.451 61.300 -0.182 0.000 1.384 26 I CB 0.071 37.798 38.000 -0.454 0.000 1.062 26 I HN 0.547 nan 8.210 nan 0.000 0.426 27 H N 0.671 119.671 119.070 -0.117 0.000 2.423 27 H HA -0.080 4.475 4.556 -0.001 0.000 0.297 27 H C 2.073 177.340 175.328 -0.101 0.000 1.075 27 H CA 0.872 56.863 56.048 -0.095 0.000 1.342 27 H CB -0.042 29.674 29.762 -0.078 0.000 1.395 27 H HN 0.298 nan 8.280 nan 0.000 0.530 28 K N 0.389 120.728 120.400 -0.101 0.000 2.155 28 K HA -0.082 4.237 4.320 -0.002 0.000 0.203 28 K C 1.871 178.426 176.600 -0.075 0.000 1.052 28 K CA 0.655 56.860 56.287 -0.137 0.000 0.948 28 K CB -0.102 32.250 32.500 -0.246 0.000 0.728 28 K HN 0.485 nan 8.250 nan 0.000 0.448 29 H N 0.646 119.743 119.070 0.044 0.000 2.423 29 H HA 0.039 4.594 4.556 -0.001 0.000 0.297 29 H C 2.241 177.633 175.328 0.107 0.000 1.075 29 H CA 0.782 56.861 56.048 0.050 0.000 1.342 29 H CB -0.213 29.559 29.762 0.018 0.000 1.395 29 H HN 0.121 nan 8.280 nan 0.000 0.530 30 I N 0.185 120.859 120.570 0.174 0.000 2.252 30 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 30 I C 2.496 178.716 176.117 0.170 0.000 1.102 30 I CA 1.040 62.441 61.300 0.169 0.000 1.385 30 I CB -0.137 37.898 38.000 0.058 0.000 1.064 30 I HN 0.135 nan 8.210 nan 0.000 0.414 31 M N 0.050 119.719 119.600 0.114 0.000 2.229 31 M HA -0.232 4.247 4.480 -0.002 0.000 0.264 31 M C 2.180 178.541 176.300 0.102 0.000 1.063 31 M CA 1.862 57.211 55.300 0.082 0.000 1.114 31 M CB -0.863 31.757 32.600 0.032 0.000 1.387 31 M HN 0.211 nan 8.290 nan 0.000 0.420 32 H N -1.992 117.063 119.070 -0.025 0.000 2.357 32 H HA -0.190 4.365 4.556 -0.001 0.000 0.301 32 H C 1.607 176.817 175.328 -0.197 0.000 1.082 32 H CA 1.758 57.728 56.048 -0.130 0.000 1.342 32 H CB -0.169 29.486 29.762 -0.177 0.000 1.389 32 H HN 0.548 nan 8.280 nan 0.000 0.511 33 W N 1.214 122.600 121.300 0.143 0.000 2.402 33 W HA -0.086 4.573 4.660 -0.001 0.000 0.286 33 W C 2.427 178.966 176.519 0.033 0.000 1.221 33 W CA 0.679 58.046 57.345 0.037 0.000 1.257 33 W CB 0.174 29.618 29.460 -0.028 0.000 1.120 33 W HN 0.154 nan 8.180 nan 0.000 0.551 34 K N -0.794 119.743 120.400 0.227 0.000 2.097 34 K HA -0.168 4.151 4.320 -0.002 0.000 0.206 34 K C 1.792 178.451 176.600 0.098 0.000 1.049 34 K CA 1.577 57.944 56.287 0.133 0.000 0.933 34 K CB -0.650 31.902 32.500 0.087 0.000 0.717 34 K HN 0.162 nan 8.250 nan 0.000 0.442 35 C N 0.908 120.258 119.300 0.083 0.000 2.432 35 C HA -0.013 4.446 4.460 -0.002 0.000 0.280 35 C C 2.423 177.450 174.990 0.061 0.000 1.353 35 C CA 0.110 59.157 59.018 0.048 0.000 1.766 35 C CB -0.664 27.080 27.740 0.006 0.000 1.924 35 C HN 0.407 nan 8.230 nan 0.000 0.509 36 I N 1.160 121.786 120.570 0.093 0.000 2.315 36 I HA -0.127 4.042 4.170 -0.002 0.000 0.248 36 I C 2.612 178.790 176.117 0.102 0.000 1.117 36 I CA 1.543 62.898 61.300 0.091 0.000 1.404 36 I CB -0.972 37.100 38.000 0.120 0.000 1.071 36 I HN 0.417 nan 8.210 nan 0.000 0.419 37 R N 0.155 120.724 120.500 0.115 0.000 2.075 37 R HA -0.181 4.158 4.340 -0.002 0.000 0.232 37 R C 2.223 178.549 176.300 0.044 0.000 1.126 37 R CA 1.066 57.210 56.100 0.075 0.000 0.963 37 R CB -0.535 29.804 30.300 0.064 0.000 0.858 37 R HN 0.191 nan 8.270 nan 0.000 0.435 38 L N 1.644 122.892 121.223 0.042 0.000 1.989 38 L HA -0.202 4.137 4.340 -0.002 0.000 0.211 38 L C 2.262 179.146 176.870 0.023 0.000 1.071 38 L CA 1.923 56.779 54.840 0.025 0.000 0.749 38 L CB -0.637 41.435 42.059 0.021 0.000 0.890 38 L HN 0.195 nan 8.230 nan 0.000 0.431 39 E N -0.598 119.619 120.200 0.029 0.000 2.070 39 E HA -0.272 4.077 4.350 -0.002 0.000 0.197 39 E C 2.083 178.702 176.600 0.032 0.000 1.004 39 E CA 1.940 58.355 56.400 0.026 0.000 0.805 39 E CB -0.195 29.521 29.700 0.026 0.000 0.744 39 E HN 0.745 nan 8.360 nan 0.000 0.451 40 S N -0.295 115.430 115.700 0.042 0.000 2.423 40 S HA -0.075 4.394 4.470 -0.002 0.000 0.231 40 S C 2.087 176.723 174.600 0.059 0.000 1.014 40 S CA 0.969 59.202 58.200 0.054 0.000 0.965 40 S CB -0.154 63.080 63.200 0.057 0.000 0.785 40 S HN 0.154 nan 8.310 nan 0.000 0.495 41 V N 1.940 121.871 119.914 0.028 0.000 2.358 41 V HA -0.047 4.072 4.120 -0.002 0.000 0.246 41 V C 2.473 178.583 176.094 0.026 0.000 1.047 41 V CA 1.553 63.857 62.300 0.006 0.000 1.035 41 V CB -0.689 31.126 31.823 -0.013 0.000 0.658 41 V HN 0.479 nan 8.190 nan 0.000 0.452 42 L N -0.998 120.234 121.223 0.015 0.000 2.109 42 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 42 L C 2.334 179.207 176.870 0.004 0.000 1.086 42 L CA 1.289 56.126 54.840 -0.005 0.000 0.760 42 L CB -0.421 41.635 42.059 -0.005 0.000 0.910 42 L HN 0.291 nan 8.230 nan 0.000 0.437 43 L N -1.087 120.153 121.223 0.027 0.000 2.109 43 L HA -0.215 4.125 4.340 -0.002 0.000 0.207 43 L C 2.760 179.645 176.870 0.025 0.000 1.086 43 L CA 0.876 55.727 54.840 0.019 0.000 0.760 43 L CB -0.737 41.337 42.059 0.024 0.000 0.910 43 L HN 0.372 nan 8.230 nan 0.000 0.437 44 H N 0.754 119.804 119.070 -0.033 0.000 2.353 44 H HA -0.201 4.354 4.556 -0.002 0.000 0.300 44 H C 2.173 177.470 175.328 -0.051 0.000 1.090 44 H CA 1.863 57.891 56.048 -0.033 0.000 1.327 44 H CB 0.385 30.133 29.762 -0.024 0.000 1.383 44 H HN 0.076 nan 8.280 nan 0.000 0.508 45 K N 0.887 121.346 120.400 0.098 0.000 2.025 45 K HA -0.009 4.310 4.320 -0.002 0.000 0.207 45 K C 2.362 178.913 176.600 -0.082 0.000 1.049 45 K CA 1.514 57.791 56.287 -0.016 0.000 0.933 45 K CB -0.753 31.663 32.500 -0.140 0.000 0.714 45 K HN 0.262 nan 8.250 nan 0.000 0.438 46 A N 0.567 123.344 122.820 -0.073 0.000 1.986 46 A HA -0.209 4.110 4.320 -0.002 0.000 0.220 46 A C 2.053 179.591 177.584 -0.077 0.000 1.171 46 A CA 2.162 54.160 52.037 -0.065 0.000 0.640 46 A CB -0.542 18.431 19.000 -0.045 0.000 0.811 46 A HN 0.314 nan 8.150 nan 0.000 0.451 47 K N -0.131 120.205 120.400 -0.107 0.000 2.155 47 K HA -0.039 4.280 4.320 -0.002 0.000 0.203 47 K C 2.076 178.601 176.600 -0.125 0.000 1.052 47 K CA 1.520 57.729 56.287 -0.130 0.000 0.948 47 K CB -0.281 32.113 32.500 -0.178 0.000 0.728 47 K HN 0.632 nan 8.250 nan 0.000 0.448 48 Q N -0.657 119.066 119.800 -0.128 0.000 2.123 48 Q HA -0.000 4.339 4.340 -0.002 0.000 0.199 48 Q C 1.619 177.594 176.000 -0.040 0.000 0.966 48 Q CA 1.307 57.060 55.803 -0.084 0.000 0.845 48 Q CB 0.011 28.717 28.738 -0.054 0.000 0.907 48 Q HN 0.330 nan 8.270 nan 0.000 0.439 49 M N -0.797 118.783 119.600 -0.033 0.000 2.686 49 M HA 0.014 4.493 4.480 -0.002 0.000 0.246 49 M C 0.906 177.197 176.300 -0.016 0.000 1.096 49 M CA 0.818 56.115 55.300 -0.004 0.000 1.076 49 M CB 0.263 32.870 32.600 0.010 0.000 1.504 49 M HN 0.457 nan 8.290 nan 0.000 0.524 50 G N 0.781 109.558 108.800 -0.038 0.000 2.179 50 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.260 50 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.260 50 G C 0.160 175.028 174.900 -0.054 0.000 0.977 50 G CA -0.305 44.770 45.100 -0.042 0.000 0.641 50 G HN 0.404 nan 8.290 nan 0.000 0.533 51 L N 0.822 122.013 121.223 -0.054 0.000 2.483 51 L HA 0.336 4.675 4.340 -0.002 0.000 0.276 51 L C 1.588 178.383 176.870 -0.125 0.000 1.213 51 L CA 0.613 55.414 54.840 -0.064 0.000 0.843 51 L CB 1.147 43.181 42.059 -0.042 0.000 1.107 51 L HN 0.151 nan 8.230 nan 0.000 0.487 52 S N -0.435 115.149 115.700 -0.194 0.000 2.539 52 S HA 0.206 4.675 4.470 -0.002 0.000 0.226 52 S C -0.017 174.162 174.600 -0.702 0.000 1.054 52 S CA -0.050 57.882 58.200 -0.447 0.000 0.910 52 S CB 0.279 63.158 63.200 -0.535 0.000 0.818 52 S HN 0.574 nan 8.310 nan 0.000 0.490 53 H N -0.525 118.541 119.070 -0.007 0.000 3.016 53 H HA 0.515 5.070 4.556 -0.002 0.000 0.362 53 H C -1.216 174.109 175.328 -0.004 0.000 1.233 53 H CA -0.761 55.284 56.048 -0.005 0.000 1.124 53 H CB 1.375 31.135 29.762 -0.004 0.000 1.850 53 H HN 0.017 nan 8.280 nan 0.000 0.549 54 I N 0.969 121.616 120.570 0.127 0.000 2.649 54 I HA 0.209 4.378 4.170 -0.002 0.000 0.275 54 I C 0.367 176.517 176.117 0.054 0.000 1.153 54 I CA -0.320 61.020 61.300 0.067 0.000 1.069 54 I CB 1.522 39.544 38.000 0.037 0.000 1.227 54 I HN 0.947 nan 8.210 nan 0.000 0.505 55 G N 5.234 114.061 108.800 0.046 0.000 2.351 55 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.297 55 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.297 55 G C 0.523 175.431 174.900 0.014 0.000 1.054 55 G CA 0.536 45.649 45.100 0.022 0.000 1.123 55 G HN 0.929 nan 8.290 nan 0.000 0.512 56 L N -2.711 118.512 121.223 0.001 0.000 3.704 56 L HA -0.183 4.156 4.340 -0.002 0.000 0.396 56 L C 0.985 177.862 176.870 0.012 0.000 0.713 56 L CA 3.259 58.085 54.840 -0.024 0.000 2.823 56 L CB -1.112 40.935 42.059 -0.020 0.000 0.891 56 L HN 1.063 nan 8.230 nan 0.000 0.687 57 Q N 0.539 120.367 119.800 0.047 0.000 2.314 57 Q HA 0.497 4.836 4.340 -0.002 0.000 0.258 57 Q C -0.490 175.589 176.000 0.132 0.000 0.954 57 Q CA -0.102 55.740 55.803 0.064 0.000 0.890 57 Q CB 1.107 29.870 28.738 0.042 0.000 1.210 57 Q HN 0.236 nan 8.270 nan 0.000 0.410 58 V N 4.831 124.823 119.914 0.129 0.000 2.461 58 V HA 0.120 4.239 4.120 -0.002 0.000 0.275 58 V C -0.064 176.051 176.094 0.035 0.000 1.047 58 V CA -0.539 61.849 62.300 0.147 0.000 0.955 58 V CB 1.390 33.289 31.823 0.126 0.000 0.988 58 V HN 0.619 nan 8.190 nan 0.000 0.471 59 V N 9.002 128.897 119.914 -0.033 0.000 2.479 59 V HA 0.151 4.270 4.120 -0.002 0.000 0.281 59 V C -1.777 174.287 176.094 -0.050 0.000 1.031 59 V CA -1.009 61.261 62.300 -0.049 0.000 1.038 59 V CB 0.817 32.588 31.823 -0.087 0.000 0.981 59 V HN 0.810 nan 8.190 nan 0.000 0.478 60 P HA 0.306 nan 4.420 nan 0.000 0.274 60 P C -2.634 174.642 177.300 -0.041 0.000 1.246 60 P CA -1.497 61.590 63.100 -0.021 0.000 0.795 60 P CB -0.109 31.591 31.700 -0.000 0.000 1.006 61 P HA 0.106 nan 4.420 nan 0.000 0.269 61 P C 0.952 178.220 177.300 -0.054 0.000 1.215 61 P CA 0.000 63.072 63.100 -0.047 0.000 0.780 61 P CB 0.317 32.001 31.700 -0.026 0.000 0.898 62 L N 0.639 121.802 121.223 -0.099 0.000 2.081 62 L HA -0.233 4.106 4.340 -0.002 0.000 0.212 62 L C 2.424 179.313 176.870 0.032 0.000 1.080 62 L CA 2.100 56.861 54.840 -0.132 0.000 0.754 62 L CB -1.110 40.822 42.059 -0.212 0.000 0.893 62 L HN 0.501 nan 8.230 nan 0.000 0.433 63 T N -0.842 113.721 114.554 0.016 0.000 2.833 63 T HA -0.127 4.222 4.350 -0.002 0.000 0.269 63 T C 1.798 176.520 174.700 0.036 0.000 1.054 63 T CA 1.221 63.340 62.100 0.030 0.000 1.135 63 T CB -0.006 68.868 68.868 0.010 0.000 0.869 63 T HN 0.100 nan 8.240 nan 0.000 0.466 64 V N 0.814 120.746 119.914 0.031 0.000 2.323 64 V HA -0.079 4.040 4.120 -0.002 0.000 0.244 64 V C 2.862 178.988 176.094 0.052 0.000 1.041 64 V CA 2.041 64.361 62.300 0.033 0.000 1.025 64 V CB -0.750 31.087 31.823 0.024 0.000 0.656 64 V HN 0.439 nan 8.190 nan 0.000 0.451 65 S N -0.462 115.284 115.700 0.077 0.000 2.382 65 S HA -0.218 4.251 4.470 -0.002 0.000 0.228 65 S C 1.920 176.587 174.600 0.112 0.000 1.027 65 S CA 1.520 59.785 58.200 0.109 0.000 0.991 65 S CB -0.251 63.052 63.200 0.172 0.000 0.823 65 S HN 0.665 nan 8.310 nan 0.000 0.469 66 E N 0.468 120.751 120.200 0.139 0.000 2.110 66 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 66 E C 2.087 178.716 176.600 0.049 0.000 0.988 66 E CA 1.411 57.856 56.400 0.076 0.000 0.804 66 E CB -0.161 29.587 29.700 0.081 0.000 0.745 66 E HN 0.371 nan 8.360 nan 0.000 0.458 67 T N 0.791 115.368 114.554 0.039 0.000 2.777 67 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 67 T C 1.651 176.367 174.700 0.026 0.000 1.040 67 T CA 1.025 63.140 62.100 0.026 0.000 1.141 67 T CB -0.022 68.853 68.868 0.013 0.000 0.868 67 T HN 0.074 nan 8.240 nan 0.000 0.444 68 K N 0.553 120.967 120.400 0.024 0.000 2.025 68 K HA 0.010 4.329 4.320 -0.002 0.000 0.207 68 K C 2.641 179.259 176.600 0.030 0.000 1.049 68 K CA 1.134 57.430 56.287 0.015 0.000 0.933 68 K CB -0.489 32.039 32.500 0.045 0.000 0.714 68 K HN 0.336 nan 8.250 nan 0.000 0.438 69 G N 0.541 109.368 108.800 0.046 0.000 2.442 69 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.219 69 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.219 69 G C 1.307 176.221 174.900 0.024 0.000 1.141 69 G CA 1.390 46.512 45.100 0.037 0.000 0.763 69 G HN 0.376 nan 8.290 nan 0.000 0.554 70 H N 0.989 120.021 119.070 -0.063 0.000 2.326 70 H HA 0.006 4.561 4.556 -0.002 0.000 0.301 70 H C 2.585 177.833 175.328 -0.133 0.000 1.081 70 H CA 1.782 57.785 56.048 -0.076 0.000 1.334 70 H CB -0.037 29.693 29.762 -0.054 0.000 1.385 70 H HN 0.202 nan 8.280 nan 0.000 0.504 71 N N 0.400 119.010 118.700 -0.151 0.000 2.166 71 N HA -0.123 4.616 4.740 -0.002 0.000 0.186 71 N C 1.987 177.205 175.510 -0.487 0.000 1.019 71 N CA 1.200 53.997 53.050 -0.422 0.000 0.856 71 N CB -0.626 37.385 38.487 -0.792 0.000 0.993 71 N HN 0.510 nan 8.380 nan 0.000 0.426 72 A N 1.293 123.952 122.820 -0.268 0.000 1.933 72 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 72 A C 2.320 179.769 177.584 -0.225 0.000 1.175 72 A CA 0.906 52.858 52.037 -0.141 0.000 0.628 72 A CB -0.610 18.529 19.000 0.231 0.000 0.814 72 A HN 0.217 nan 8.150 nan 0.000 0.444 73 I N -0.798 119.649 120.570 -0.204 0.000 2.252 73 I HA -0.237 3.933 4.170 -0.002 0.000 0.245 73 I C 2.564 178.514 176.117 -0.279 0.000 1.102 73 I CA 1.698 62.878 61.300 -0.200 0.000 1.385 73 I CB -0.384 37.504 38.000 -0.186 0.000 1.064 73 I HN 0.545 nan 8.210 nan 0.000 0.414 74 E N 1.030 121.021 120.200 -0.347 0.000 2.038 74 E HA -0.260 4.089 4.350 -0.002 0.000 0.195 74 E C 2.374 178.792 176.600 -0.304 0.000 1.000 74 E CA 1.497 57.736 56.400 -0.268 0.000 0.803 74 E CB 0.091 29.675 29.700 -0.193 0.000 0.750 74 E HN 0.226 nan 8.360 nan 0.000 0.448 75 M N 0.781 120.015 119.600 -0.610 0.000 2.065 75 M HA -0.210 4.269 4.480 -0.002 0.000 0.259 75 M C 2.394 178.360 176.300 -0.558 0.000 1.069 75 M CA 1.686 56.462 55.300 -0.873 0.000 1.110 75 M CB -1.500 29.995 32.600 -1.841 0.000 1.328 75 M HN 0.271 nan 8.290 nan 0.000 0.405 76 Q N -0.186 119.356 119.800 -0.431 0.000 2.077 76 Q HA -0.216 4.123 4.340 -0.002 0.000 0.206 76 Q C 2.118 178.028 176.000 -0.150 0.000 0.989 76 Q CA 1.875 57.584 55.803 -0.158 0.000 0.853 76 Q CB -0.092 28.621 28.738 -0.041 0.000 0.907 76 Q HN 0.475 nan 8.270 nan 0.000 0.418 77 M N -0.952 118.531 119.600 -0.194 0.000 2.117 77 M HA -0.190 4.289 4.480 -0.002 0.000 0.262 77 M C 1.797 177.987 176.300 -0.184 0.000 1.065 77 M CA 1.734 56.912 55.300 -0.203 0.000 1.114 77 M CB -0.111 32.317 32.600 -0.286 0.000 1.361 77 M HN 0.353 nan 8.290 nan 0.000 0.408 78 H N -0.455 118.551 119.070 -0.107 0.000 2.395 78 H HA -0.029 4.526 4.556 -0.002 0.000 0.299 78 H C 1.926 177.264 175.328 0.017 0.000 1.070 78 H CA 1.314 57.402 56.048 0.067 0.000 1.356 78 H CB -0.014 29.700 29.762 -0.080 0.000 1.401 78 H HN 0.265 nan 8.280 nan 0.000 0.524 79 L N 0.310 121.492 121.223 -0.068 0.000 2.056 79 L HA -0.157 4.182 4.340 -0.002 0.000 0.207 79 L C 2.190 178.870 176.870 -0.316 0.000 1.078 79 L CA 1.368 55.994 54.840 -0.358 0.000 0.749 79 L CB -0.277 41.581 42.059 -0.335 0.000 0.901 79 L HN 0.372 nan 8.230 nan 0.000 0.433 80 E N -0.643 119.458 120.200 -0.164 0.000 2.110 80 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 80 E C 2.330 178.887 176.600 -0.071 0.000 0.988 80 E CA 1.416 57.751 56.400 -0.108 0.000 0.804 80 E CB -0.080 29.590 29.700 -0.049 0.000 0.745 80 E HN 0.325 nan 8.360 nan 0.000 0.458 81 S N 0.983 116.684 115.700 0.002 0.000 2.348 81 S HA -0.163 4.306 4.470 -0.002 0.000 0.221 81 S C 2.052 176.693 174.600 0.068 0.000 1.033 81 S CA 0.982 59.273 58.200 0.152 0.000 1.010 81 S CB -0.174 63.255 63.200 0.382 0.000 0.891 81 S HN 0.236 nan 8.310 nan 0.000 0.442 82 L N 1.720 122.776 121.223 -0.278 0.000 2.131 82 L HA 0.125 4.464 4.340 -0.002 0.000 0.210 82 L C 2.396 178.989 176.870 -0.462 0.000 1.092 82 L CA 1.843 56.197 54.840 -0.812 0.000 0.759 82 L CB -0.834 40.418 42.059 -1.344 0.000 0.903 82 L HN 0.362 nan 8.230 nan 0.000 0.435 83 A N -0.719 121.872 122.820 -0.381 0.000 2.070 83 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 83 A C 1.979 179.502 177.584 -0.103 0.000 1.159 83 A CA 1.395 53.257 52.037 -0.292 0.000 0.656 83 A CB -0.512 18.304 19.000 -0.307 0.000 0.800 83 A HN 0.532 nan 8.150 nan 0.000 0.453 84 K N 0.612 120.982 120.400 -0.050 0.000 2.551 84 K HA 0.070 4.389 4.320 -0.002 0.000 0.204 84 K C 0.257 176.865 176.600 0.014 0.000 1.033 84 K CA 0.631 56.924 56.287 0.011 0.000 1.187 84 K CB -0.229 32.297 32.500 0.044 0.000 0.900 84 K HN 0.660 nan 8.250 nan 0.000 0.499 85 T N -3.435 111.107 114.554 -0.021 0.000 2.864 85 T HA 0.053 4.402 4.350 -0.002 0.000 0.289 85 T C 1.054 175.692 174.700 -0.102 0.000 1.082 85 T CA -0.924 61.150 62.100 -0.043 0.000 1.009 85 T CB 1.515 70.387 68.868 0.008 0.000 1.234 85 T HN 0.169 nan 8.240 nan 0.000 0.526 86 Q N -0.413 119.248 119.800 -0.233 0.000 2.439 86 Q HA -0.105 4.234 4.340 -0.002 0.000 0.211 86 Q C 0.822 176.741 176.000 -0.134 0.000 0.978 86 Q CA 1.395 57.066 55.803 -0.220 0.000 0.897 86 Q CB -0.701 27.853 28.738 -0.307 0.000 0.956 86 Q HN 0.760 nan 8.270 nan 0.000 0.483 87 Y N 0.813 121.178 120.300 0.108 0.000 2.448 87 Y HA 0.241 4.790 4.550 -0.001 0.000 0.289 87 Y C 2.543 178.541 175.900 0.163 0.000 1.114 87 Y CA 0.342 58.544 58.100 0.170 0.000 1.235 87 Y CB -0.575 38.036 38.460 0.252 0.000 1.045 87 Y HN 0.246 nan 8.280 nan 0.000 0.554 88 G N 0.129 109.002 108.800 0.121 0.000 2.498 88 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.219 88 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.219 88 G C 1.537 176.494 174.900 0.095 0.000 1.119 88 G CA 1.387 46.480 45.100 -0.012 0.000 0.766 88 G HN 0.402 nan 8.290 nan 0.000 0.552 89 V N -2.162 117.826 119.914 0.123 0.000 3.608 89 V HA 0.304 4.423 4.120 -0.002 0.000 0.269 89 V C 0.693 176.852 176.094 0.109 0.000 1.245 89 V CA -0.235 62.127 62.300 0.105 0.000 1.138 89 V CB -0.332 31.532 31.823 0.067 0.000 0.841 89 V HN 0.289 nan 8.190 nan 0.000 0.451 90 E N 2.811 123.098 120.200 0.145 0.000 2.409 90 E HA 0.247 4.596 4.350 -0.002 0.000 0.257 90 E C -2.340 174.203 176.600 -0.094 0.000 1.150 90 E CA -1.679 54.716 56.400 -0.009 0.000 0.942 90 E CB 0.069 29.703 29.700 -0.110 0.000 0.979 90 E HN 0.352 nan 8.360 nan 0.000 0.447 91 P HA 0.059 nan 4.420 nan 0.000 0.281 91 P C -1.376 175.682 177.300 -0.403 0.000 1.252 91 P CA -0.036 62.965 63.100 -0.165 0.000 0.778 91 P CB 0.294 31.926 31.700 -0.114 0.000 0.895 92 W N 1.900 123.186 121.300 -0.024 0.000 2.554 92 W HA 0.282 4.941 4.660 -0.002 0.000 0.324 92 W C 0.631 177.205 176.519 0.091 0.000 1.018 92 W CA -0.143 57.181 57.345 -0.036 0.000 1.243 92 W CB 1.714 31.108 29.460 -0.109 0.000 1.345 92 W HN 0.285 nan 8.180 nan 0.000 0.441 93 T N -0.242 114.406 114.554 0.158 0.000 2.874 93 T HA 0.193 4.542 4.350 -0.002 0.000 0.281 93 T C 0.856 175.432 174.700 -0.208 0.000 0.994 93 T CA -0.700 61.455 62.100 0.091 0.000 1.015 93 T CB 1.237 70.131 68.868 0.044 0.000 1.028 93 T HN 0.530 nan 8.240 nan 0.000 0.523 94 L N 0.407 121.480 121.223 -0.250 0.000 2.079 94 L HA -0.099 4.240 4.340 -0.002 0.000 0.210 94 L C 2.975 179.747 176.870 -0.163 0.000 1.081 94 L CA 1.782 56.389 54.840 -0.389 0.000 0.752 94 L CB -0.491 41.527 42.059 -0.070 0.000 0.896 94 L HN 0.948 nan 8.230 nan 0.000 0.433 95 Q N -0.743 119.039 119.800 -0.030 0.000 2.083 95 Q HA -0.215 4.124 4.340 -0.002 0.000 0.198 95 Q C 1.639 177.691 176.000 0.087 0.000 0.969 95 Q CA 1.709 57.547 55.803 0.057 0.000 0.838 95 Q CB -0.008 28.785 28.738 0.091 0.000 0.900 95 Q HN 0.526 nan 8.270 nan 0.000 0.436 96 D N 0.183 120.633 120.400 0.082 0.000 2.218 96 D HA -0.113 4.526 4.640 -0.002 0.000 0.204 96 D C 1.245 177.667 176.300 0.204 0.000 0.976 96 D CA 1.722 55.820 54.000 0.164 0.000 0.853 96 D CB 0.011 40.936 40.800 0.209 0.000 0.939 96 D HN 0.436 nan 8.370 nan 0.000 0.481 97 T N -1.922 112.679 114.554 0.078 0.000 3.248 97 T HA 0.215 4.564 4.350 -0.002 0.000 0.271 97 T C 0.521 175.385 174.700 0.274 0.000 1.005 97 T CA -0.584 61.564 62.100 0.080 0.000 0.902 97 T CB -0.066 68.744 68.868 -0.097 0.000 1.102 97 T HN -0.035 nan 8.240 nan 0.000 0.548 98 S N 0.085 115.946 115.700 0.268 0.000 2.652 98 S HA 0.395 4.864 4.470 -0.002 0.000 0.270 98 S C 0.695 175.533 174.600 0.398 0.000 1.243 98 S CA -0.819 57.615 58.200 0.390 0.000 0.999 98 S CB 0.856 64.204 63.200 0.246 0.000 0.973 98 S HN 0.249 nan 8.310 nan 0.000 0.544 99 Y N 0.961 121.458 120.300 0.329 0.000 2.314 99 Y HA -0.007 4.542 4.550 -0.002 0.000 0.293 99 Y C 2.366 178.397 175.900 0.219 0.000 1.129 99 Y CA 1.993 60.192 58.100 0.164 0.000 1.201 99 Y CB -0.446 38.088 38.460 0.123 0.000 0.999 99 Y HN 0.932 nan 8.280 nan 0.000 0.541 100 E N 0.250 120.599 120.200 0.248 0.000 2.070 100 E HA -0.293 4.056 4.350 -0.002 0.000 0.197 100 E C 2.122 178.769 176.600 0.079 0.000 1.004 100 E CA 2.047 58.531 56.400 0.140 0.000 0.805 100 E CB -0.457 29.345 29.700 0.169 0.000 0.744 100 E HN 0.469 nan 8.360 nan 0.000 0.451 101 M N -0.456 119.218 119.600 0.123 0.000 2.254 101 M HA -0.011 4.468 4.480 -0.002 0.000 0.265 101 M C 1.845 178.158 176.300 0.021 0.000 1.066 101 M CA 1.295 56.642 55.300 0.079 0.000 1.123 101 M CB -0.447 32.214 32.600 0.102 0.000 1.388 101 M HN 0.401 nan 8.290 nan 0.000 0.425 102 W N 0.297 121.483 121.300 -0.189 0.000 2.338 102 W HA -0.228 4.431 4.660 -0.001 0.000 0.304 102 W C 1.142 177.443 176.519 -0.363 0.000 1.212 102 W CA 1.251 58.399 57.345 -0.329 0.000 1.264 102 W CB -0.163 29.071 29.460 -0.376 0.000 1.142 102 W HN 0.160 nan 8.180 nan 0.000 0.512 103 L N 0.677 121.737 121.223 -0.271 0.000 2.554 103 L HA 0.028 4.367 4.340 -0.002 0.000 0.226 103 L C 0.747 177.507 176.870 -0.183 0.000 1.137 103 L CA 0.327 54.979 54.840 -0.315 0.000 0.863 103 L CB -0.731 41.148 42.059 -0.300 0.000 0.985 103 L HN -0.298 nan 8.230 nan 0.000 0.451 104 T N 1.317 115.799 114.554 -0.120 0.000 2.907 104 T HA 0.197 4.546 4.350 -0.002 0.000 0.298 104 T C -2.295 172.369 174.700 -0.061 0.000 1.017 104 T CA -1.069 61.025 62.100 -0.010 0.000 1.118 104 T CB 1.100 70.029 68.868 0.100 0.000 0.948 104 T HN -0.127 nan 8.240 nan 0.000 0.531 105 P HA 0.135 nan 4.420 nan 0.000 0.264 105 P C -2.408 174.834 177.300 -0.097 0.000 1.193 105 P CA -1.161 61.962 63.100 0.039 0.000 0.763 105 P CB -0.209 31.633 31.700 0.236 0.000 0.810 106 P HA 0.091 nan 4.420 nan 0.000 0.281 106 P C -0.239 176.848 177.300 -0.355 0.000 1.286 106 P CA -0.232 62.698 63.100 -0.284 0.000 0.772 106 P CB 0.511 32.036 31.700 -0.292 0.000 0.862 107 K N 4.738 124.960 120.400 -0.297 0.000 2.524 107 K HA -0.063 4.256 4.320 -0.002 0.000 0.279 107 K C 0.449 176.618 176.600 -0.718 0.000 0.993 107 K CA -0.007 56.006 56.287 -0.457 0.000 1.030 107 K CB 0.024 32.341 32.500 -0.306 0.000 0.891 107 K HN 0.377 nan 8.250 nan 0.000 0.488 108 R N 1.068 120.795 120.500 -1.289 0.000 3.336 108 R HA -0.191 4.148 4.340 -0.002 0.000 0.260 108 R C -1.088 174.253 176.300 -1.598 0.000 1.032 108 R CA 0.679 55.520 56.100 -2.098 0.000 0.693 108 R CB -2.630 26.977 30.300 -1.156 0.000 1.134 108 R HN 0.608 nan 8.270 nan 0.000 0.433 109 C N -0.447 118.084 119.300 -1.283 0.000 3.086 109 C HA 0.641 5.100 4.460 -0.002 0.000 0.311 109 C C -0.042 174.691 174.990 -0.429 0.000 1.260 109 C CA -0.964 57.691 59.018 -0.606 0.000 1.426 109 C CB 1.454 28.925 27.740 -0.448 0.000 1.826 109 C HN 0.284 nan 8.230 nan 0.000 0.474 110 F N 2.853 122.916 119.950 0.188 0.000 2.377 110 F HA 0.681 5.207 4.527 -0.001 0.000 0.328 110 F C 0.647 176.516 175.800 0.116 0.000 1.094 110 F CA -0.136 57.962 58.000 0.164 0.000 1.093 110 F CB 1.136 40.185 39.000 0.081 0.000 1.214 110 F HN 0.450 nan 8.300 nan 0.000 0.518 111 K N 1.588 122.074 120.400 0.144 0.000 2.551 111 K HA 0.633 4.952 4.320 -0.002 0.000 0.269 111 K C -1.705 174.876 176.600 -0.033 0.000 0.949 111 K CA -0.983 55.237 56.287 -0.112 0.000 0.849 111 K CB 2.847 34.749 32.500 -0.997 0.000 1.411 111 K HN 0.642 nan 8.250 nan 0.000 0.432 112 K N 0.832 121.372 120.400 0.233 0.000 2.495 112 K HA 0.290 4.609 4.320 -0.002 0.000 0.268 112 K C -1.140 175.712 176.600 0.420 0.000 1.008 112 K CA -0.986 55.474 56.287 0.289 0.000 0.882 112 K CB 1.651 34.217 32.500 0.110 0.000 1.443 112 K HN 0.620 nan 8.250 nan 0.000 0.447 113 Q N -0.157 119.824 119.800 0.302 0.000 2.448 113 Q HA -0.146 4.193 4.340 -0.002 0.000 0.357 113 Q C -0.389 175.686 176.000 0.125 0.000 1.443 113 Q CA 0.863 56.763 55.803 0.161 0.000 0.996 113 Q CB -1.081 27.677 28.738 0.032 0.000 1.180 113 Q HN 0.772 nan 8.270 nan 0.000 0.338 114 G N 1.575 110.406 108.800 0.051 0.000 2.420 114 G HA2 0.568 4.527 3.960 -0.002 0.000 0.284 114 G HA3 0.568 4.527 3.960 -0.002 0.000 0.284 114 G C -0.248 174.488 174.900 -0.273 0.000 1.177 114 G CA -0.386 44.458 45.100 -0.426 0.000 0.841 114 G HN 0.390 nan 8.290 nan 0.000 0.527 115 N N -0.948 117.569 118.700 -0.304 0.000 2.321 115 N HA 0.497 5.236 4.740 -0.002 0.000 0.290 115 N C -0.585 174.837 175.510 -0.147 0.000 1.212 115 N CA -0.610 52.345 53.050 -0.158 0.000 0.767 115 N CB 2.002 40.438 38.487 -0.084 0.000 1.494 115 N HN 0.396 nan 8.380 nan 0.000 0.479 116 T N 0.618 115.131 114.554 -0.068 0.000 2.889 116 T HA 0.449 4.799 4.350 -0.002 0.000 0.291 116 T C -0.502 174.222 174.700 0.040 0.000 0.995 116 T CA -0.297 61.785 62.100 -0.031 0.000 1.092 116 T CB 0.716 69.568 68.868 -0.026 0.000 0.954 116 T HN 0.071 nan 8.240 nan 0.000 0.506 117 V N 3.373 123.333 119.914 0.078 0.000 2.525 117 V HA 0.358 4.477 4.120 -0.002 0.000 0.299 117 V C -0.176 176.008 176.094 0.150 0.000 1.034 117 V CA -0.818 61.576 62.300 0.157 0.000 0.863 117 V CB 1.869 33.805 31.823 0.188 0.000 0.999 117 V HN 0.854 nan 8.190 nan 0.000 0.423 118 E N 2.995 123.250 120.200 0.092 0.000 2.179 118 E HA 0.676 5.025 4.350 -0.002 0.000 0.275 118 E C -1.399 175.170 176.600 -0.052 0.000 0.945 118 E CA -0.612 55.802 56.400 0.023 0.000 0.792 118 E CB 2.614 32.308 29.700 -0.010 0.000 1.125 118 E HN 0.435 nan 8.360 nan 0.000 0.397 119 V N 3.593 123.429 119.914 -0.129 0.000 2.443 119 V HA 0.242 4.361 4.120 -0.002 0.000 0.293 119 V C -0.308 175.515 176.094 -0.452 0.000 1.021 119 V CA -0.835 61.213 62.300 -0.420 0.000 0.848 119 V CB 1.532 32.898 31.823 -0.761 0.000 0.998 119 V HN 0.519 nan 8.190 nan 0.000 0.424 120 K N 4.716 124.913 120.400 -0.338 0.000 2.253 120 K HA 0.553 4.872 4.320 -0.002 0.000 0.277 120 K C -1.285 175.199 176.600 -0.192 0.000 1.053 120 K CA -0.450 55.737 56.287 -0.166 0.000 0.892 120 K CB 0.635 33.106 32.500 -0.048 0.000 1.102 120 K HN 0.454 nan 8.250 nan 0.000 0.469 121 F N 3.960 123.974 119.950 0.106 0.000 2.404 121 F HA 0.156 4.682 4.527 -0.001 0.000 0.345 121 F C 0.962 176.845 175.800 0.138 0.000 1.110 121 F CA -0.036 58.062 58.000 0.164 0.000 1.130 121 F CB 0.988 40.078 39.000 0.149 0.000 1.129 121 F HN 0.798 nan 8.300 nan 0.000 0.500 122 D N 1.224 121.815 120.400 0.318 0.000 2.332 122 D HA -0.209 4.430 4.640 -0.002 0.000 0.166 122 D C 1.225 177.612 176.300 0.145 0.000 1.574 122 D CA 1.782 55.904 54.000 0.203 0.000 1.598 122 D CB -1.196 39.702 40.800 0.163 0.000 1.354 122 D HN 1.089 nan 8.370 nan 0.000 0.481 123 G N -0.136 108.740 108.800 0.127 0.000 2.181 123 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.152 123 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.152 123 G C -0.043 174.898 174.900 0.069 0.000 1.026 123 G CA 0.013 45.162 45.100 0.080 0.000 0.699 123 G HN 0.560 nan 8.290 nan 0.000 0.497 124 C N 1.185 120.536 119.300 0.085 0.000 2.293 124 C HA 0.528 4.988 4.460 -0.002 0.000 0.323 124 C C 1.537 176.564 174.990 0.062 0.000 1.240 124 C CA -0.977 58.083 59.018 0.070 0.000 1.497 124 C CB 1.196 28.984 27.740 0.081 0.000 2.171 124 C HN 0.491 nan 8.230 nan 0.000 0.465 125 E N 2.179 122.402 120.200 0.039 0.000 2.253 125 E HA -0.246 4.103 4.350 -0.002 0.000 0.202 125 E C 1.315 177.932 176.600 0.029 0.000 1.014 125 E CA 2.072 58.488 56.400 0.027 0.000 0.823 125 E CB -0.088 29.622 29.700 0.016 0.000 0.736 125 E HN 0.946 nan 8.360 nan 0.000 0.478 126 D N -0.901 119.521 120.400 0.036 0.000 2.340 126 D HA -0.046 4.593 4.640 -0.002 0.000 0.220 126 D C 0.556 176.884 176.300 0.047 0.000 1.039 126 D CA 0.060 54.078 54.000 0.030 0.000 0.866 126 D CB -0.111 40.704 40.800 0.026 0.000 0.913 126 D HN -0.145 nan 8.370 nan 0.000 0.523 127 N N 0.601 119.353 118.700 0.086 0.000 2.908 127 N HA 0.161 4.901 4.740 -0.002 0.000 0.316 127 N C -1.449 174.189 175.510 0.212 0.000 1.619 127 N CA -0.158 52.989 53.050 0.161 0.000 1.045 127 N CB 1.026 39.652 38.487 0.232 0.000 1.357 127 N HN -0.015 nan 8.380 nan 0.000 0.501 128 V N 1.979 121.951 119.914 0.096 0.000 2.378 128 V HA 0.441 4.560 4.120 -0.002 0.000 0.288 128 V C 0.219 176.312 176.094 -0.002 0.000 1.016 128 V CA -0.566 61.764 62.300 0.051 0.000 0.840 128 V CB 1.669 33.490 31.823 -0.003 0.000 0.994 128 V HN 0.212 nan 8.190 nan 0.000 0.431 129 M N 3.443 123.066 119.600 0.039 0.000 2.478 129 M HA 0.558 5.037 4.480 -0.002 0.000 0.327 129 M C -0.158 175.986 176.300 -0.260 0.000 1.187 129 M CA -0.307 54.908 55.300 -0.142 0.000 1.022 129 M CB 1.747 34.333 32.600 -0.023 0.000 1.629 129 M HN 0.635 nan 8.290 nan 0.000 0.461 130 E N 0.962 120.879 120.200 -0.471 0.000 2.199 130 E HA 0.540 4.889 4.350 -0.002 0.000 0.269 130 E C -1.760 174.460 176.600 -0.633 0.000 0.899 130 E CA -0.323 55.859 56.400 -0.364 0.000 0.772 130 E CB 1.999 31.577 29.700 -0.204 0.000 1.155 130 E HN 0.439 nan 8.360 nan 0.000 0.408 131 Y N 0.078 120.386 120.300 0.014 0.000 2.634 131 Y HA 0.511 5.060 4.550 -0.002 0.000 0.340 131 Y C -0.394 175.484 175.900 -0.037 0.000 1.058 131 Y CA -0.997 57.124 58.100 0.036 0.000 1.081 131 Y CB 1.371 39.897 38.460 0.109 0.000 1.295 131 Y HN 0.168 nan 8.280 nan 0.000 0.487 132 V N 1.891 121.867 119.914 0.103 0.000 2.628 132 V HA 0.601 4.720 4.120 -0.002 0.000 0.306 132 V C -1.044 174.922 176.094 -0.214 0.000 1.045 132 V CA -0.895 61.285 62.300 -0.201 0.000 0.905 132 V CB 1.817 33.359 31.823 -0.468 0.000 0.997 132 V HN 0.523 nan 8.190 nan 0.000 0.436 133 V N 4.847 124.556 119.914 -0.341 0.000 2.487 133 V HA 0.615 4.734 4.120 -0.002 0.000 0.298 133 V C -1.554 174.353 176.094 -0.312 0.000 1.028 133 V CA -0.515 61.679 62.300 -0.178 0.000 0.860 133 V CB 1.544 33.264 31.823 -0.172 0.000 0.991 133 V HN 0.892 nan 8.190 nan 0.000 0.427 134 W N 4.599 125.971 121.300 0.120 0.000 2.361 134 W HA 0.494 5.153 4.660 -0.002 0.000 0.309 134 W C 1.437 177.916 176.519 -0.066 0.000 1.122 134 W CA -0.443 56.908 57.345 0.009 0.000 1.208 134 W CB 1.463 30.909 29.460 -0.022 0.000 1.246 134 W HN 0.583 nan 8.180 nan 0.000 0.490 135 T N 0.938 115.508 114.554 0.025 0.000 2.821 135 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 135 T C 0.125 174.617 174.700 -0.347 0.000 1.046 135 T CA 1.166 63.119 62.100 -0.246 0.000 1.139 135 T CB -0.313 68.271 68.868 -0.474 0.000 0.871 135 T HN 0.219 nan 8.240 nan 0.000 0.454 136 H N -0.242 118.886 119.070 0.096 0.000 2.658 136 H HA 0.543 5.098 4.556 -0.002 0.000 0.337 136 H C -0.722 174.546 175.328 -0.101 0.000 1.009 136 H CA -0.918 55.087 56.048 -0.073 0.000 1.231 136 H CB 0.978 30.704 29.762 -0.060 0.000 1.508 136 H HN 0.181 nan 8.280 nan 0.000 0.517 137 I N 3.431 123.884 120.570 -0.195 0.000 2.465 137 I HA 0.193 4.362 4.170 -0.002 0.000 0.291 137 I C -0.927 174.960 176.117 -0.383 0.000 1.014 137 I CA -0.894 60.282 61.300 -0.208 0.000 1.093 137 I CB 1.696 39.516 38.000 -0.300 0.000 1.267 137 I HN 0.385 nan 8.210 nan 0.000 0.431 138 Y N 6.296 126.612 120.300 0.028 0.000 2.402 138 Y HA 0.490 5.039 4.550 -0.002 0.000 0.332 138 Y C -0.217 175.842 175.900 0.264 0.000 0.960 138 Y CA -0.680 57.531 58.100 0.184 0.000 1.228 138 Y CB 0.827 39.485 38.460 0.330 0.000 1.120 138 Y HN 0.264 nan 8.280 nan 0.000 0.491 139 L N 3.346 124.661 121.223 0.153 0.000 2.312 139 L HA 0.416 4.755 4.340 -0.002 0.000 0.281 139 L C 0.180 176.932 176.870 -0.196 0.000 1.070 139 L CA -0.638 54.165 54.840 -0.061 0.000 0.805 139 L CB 1.217 43.181 42.059 -0.159 0.000 1.174 139 L HN 0.558 nan 8.230 nan 0.000 0.434 140 Q N 1.645 121.119 119.800 -0.544 0.000 2.259 140 Q HA 0.224 4.563 4.340 -0.002 0.000 0.246 140 Q C -1.324 174.371 176.000 -0.509 0.000 0.920 140 Q CA -0.380 54.822 55.803 -1.001 0.000 0.895 140 Q CB 1.499 29.602 28.738 -1.057 0.000 1.220 140 Q HN 0.563 nan 8.270 nan 0.000 0.439 141 D N 2.781 122.898 120.400 -0.472 0.000 2.330 141 D HA 0.231 4.870 4.640 -0.002 0.000 0.249 141 D C -0.359 175.830 176.300 -0.184 0.000 1.306 141 D CA -0.176 53.684 54.000 -0.234 0.000 0.956 141 D CB 0.227 40.946 40.800 -0.135 0.000 1.261 141 D HN 0.726 nan 8.370 nan 0.000 0.544 142 N N 2.921 121.531 118.700 -0.149 0.000 3.797 142 N HA -0.312 4.427 4.740 -0.002 0.000 0.211 142 N C 0.169 175.625 175.510 -0.089 0.000 0.241 142 N CA 1.956 54.952 53.050 -0.090 0.000 2.596 142 N CB -0.846 37.609 38.487 -0.053 0.000 1.344 142 N HN 0.576 nan 8.380 nan 0.000 0.365 143 D N 0.201 120.563 120.400 -0.063 0.000 2.538 143 D HA 0.227 4.866 4.640 -0.002 0.000 0.241 143 D C -0.661 175.678 176.300 0.066 0.000 1.297 143 D CA 0.481 54.487 54.000 0.010 0.000 0.804 143 D CB 0.515 41.342 40.800 0.044 0.000 1.122 143 D HN 0.484 nan 8.370 nan 0.000 0.519 144 S N -1.179 114.501 115.700 -0.032 0.000 2.681 144 S HA 0.750 5.219 4.470 -0.002 0.000 0.299 144 S C -0.767 173.789 174.600 -0.073 0.000 1.113 144 S CA -0.822 57.430 58.200 0.088 0.000 1.013 144 S CB 1.278 64.525 63.200 0.078 0.000 1.076 144 S HN 0.126 nan 8.310 nan 0.000 0.534 145 W N 0.074 121.500 121.300 0.211 0.000 2.844 145 W HA 0.663 5.322 4.660 -0.001 0.000 0.340 145 W C -1.281 175.448 176.519 0.350 0.000 1.093 145 W CA -0.757 56.762 57.345 0.291 0.000 1.212 145 W CB 1.977 31.686 29.460 0.415 0.000 1.422 145 W HN 0.564 nan 8.180 nan 0.000 0.515 146 V N 2.567 122.724 119.914 0.404 0.000 2.540 146 V HA 0.386 4.505 4.120 -0.002 0.000 0.302 146 V C -0.364 175.760 176.094 0.051 0.000 1.035 146 V CA -1.567 60.885 62.300 0.253 0.000 0.873 146 V CB 1.599 33.496 31.823 0.122 0.000 0.992 146 V HN 0.421 nan 8.190 nan 0.000 0.428 147 K N 4.002 124.353 120.400 -0.081 0.000 2.234 147 K HA 0.716 5.035 4.320 -0.002 0.000 0.277 147 K C -0.632 175.855 176.600 -0.189 0.000 1.038 147 K CA -0.373 55.664 56.287 -0.416 0.000 0.888 147 K CB 1.461 33.587 32.500 -0.623 0.000 1.091 147 K HN 0.667 nan 8.250 nan 0.000 0.467 148 V N -0.020 119.765 119.914 -0.214 0.000 3.164 148 V HA 0.673 4.792 4.120 -0.002 0.000 0.313 148 V C -0.553 175.524 176.094 -0.029 0.000 1.188 148 V CA -0.708 61.556 62.300 -0.061 0.000 1.058 148 V CB 1.792 33.610 31.823 -0.007 0.000 1.110 148 V HN 0.748 nan 8.190 nan 0.000 0.453 149 T N 0.433 115.020 114.554 0.054 0.000 2.926 149 T HA 0.699 5.048 4.350 -0.002 0.000 0.289 149 T C -0.285 174.465 174.700 0.085 0.000 1.054 149 T CA -0.499 61.631 62.100 0.051 0.000 1.015 149 T CB 1.691 70.580 68.868 0.035 0.000 1.167 149 T HN 0.908 nan 8.240 nan 0.000 0.526 150 S N 0.378 116.094 115.700 0.027 0.000 2.704 150 S HA 0.892 5.361 4.470 -0.002 0.000 0.305 150 S C -0.509 173.913 174.600 -0.296 0.000 1.107 150 S CA -0.740 57.425 58.200 -0.058 0.000 0.993 150 S CB 1.594 64.840 63.200 0.077 0.000 1.110 150 S HN 0.689 nan 8.310 nan 0.000 0.534 151 S N -0.030 115.256 115.700 -0.689 0.000 2.671 151 S HA 0.760 5.229 4.470 -0.002 0.000 0.277 151 S C -1.503 172.520 174.600 -0.962 0.000 1.165 151 S CA -0.663 57.070 58.200 -0.779 0.000 0.822 151 S CB 1.588 64.315 63.200 -0.787 0.000 1.150 151 S HN 0.474 nan 8.310 nan 0.000 0.479 152 V N 2.043 121.556 119.914 -0.668 0.000 2.888 152 V HA 0.656 4.775 4.120 -0.002 0.000 0.309 152 V C -1.336 174.727 176.094 -0.052 0.000 1.114 152 V CA -0.784 61.228 62.300 -0.481 0.000 0.940 152 V CB 2.004 33.321 31.823 -0.844 0.000 1.021 152 V HN 1.084 nan 8.190 nan 0.000 0.426 153 D N 2.825 123.322 120.400 0.161 0.000 2.798 153 D HA 0.640 5.279 4.640 -0.002 0.000 0.308 153 D C 0.849 177.378 176.300 0.381 0.000 1.187 153 D CA 0.026 54.197 54.000 0.285 0.000 1.033 153 D CB 1.404 42.387 40.800 0.306 0.000 1.445 153 D HN 0.551 nan 8.370 nan 0.000 0.550 154 A N -0.654 122.371 122.820 0.341 0.000 2.070 154 A HA -0.109 4.210 4.320 -0.002 0.000 0.220 154 A C 1.720 179.694 177.584 0.650 0.000 1.159 154 A CA 1.422 53.719 52.037 0.432 0.000 0.656 154 A CB -0.645 18.465 19.000 0.182 0.000 0.800 154 A HN 0.477 nan 8.150 nan 0.000 0.453 155 K N -1.640 118.991 120.400 0.386 0.000 2.262 155 K HA 0.337 4.656 4.320 -0.002 0.000 0.200 155 K C 0.992 177.505 176.600 -0.144 0.000 1.049 155 K CA 0.666 57.086 56.287 0.221 0.000 0.979 155 K CB 0.193 32.668 32.500 -0.042 0.000 0.773 155 K HN 0.542 nan 8.250 nan 0.000 0.474 156 G N -0.086 108.490 108.800 -0.375 0.000 2.344 156 G HA2 0.199 4.158 3.960 -0.002 0.000 0.282 156 G HA3 0.199 4.158 3.960 -0.002 0.000 0.282 156 G C -1.706 172.777 174.900 -0.694 0.000 1.281 156 G CA -1.045 43.288 45.100 -1.278 0.000 0.877 156 G HN -0.042 nan 8.290 nan 0.000 0.494 157 I N 1.192 121.336 120.570 -0.711 0.000 2.412 157 I HA 0.664 4.833 4.170 -0.002 0.000 0.296 157 I C -0.297 175.301 176.117 -0.864 0.000 0.987 157 I CA -0.869 59.989 61.300 -0.737 0.000 1.180 157 I CB 1.683 39.224 38.000 -0.765 0.000 1.340 157 I HN 0.751 nan 8.210 nan 0.000 0.455 158 Y N 4.884 124.679 120.300 -0.842 0.000 2.670 158 Y HA 0.677 5.226 4.550 -0.001 0.000 0.334 158 Y C -1.579 174.196 175.900 -0.208 0.000 1.185 158 Y CA -1.569 56.084 58.100 -0.745 0.000 1.053 158 Y CB 0.981 38.691 38.460 -1.250 0.000 1.298 158 Y HN 0.482 nan 8.280 nan 0.000 0.459 159 Y N -1.446 118.965 120.300 0.185 0.000 2.524 159 Y HA 0.879 5.428 4.550 -0.001 0.000 0.344 159 Y C -1.146 174.885 175.900 0.217 0.000 1.012 159 Y CA -1.644 56.557 58.100 0.169 0.000 1.068 159 Y CB 1.813 40.383 38.460 0.184 0.000 1.249 159 Y HN 0.678 nan 8.280 nan 0.000 0.468 160 T N 2.753 117.533 114.554 0.376 0.000 2.770 160 T HA 0.383 4.732 4.350 -0.002 0.000 0.283 160 T C -1.358 173.517 174.700 0.290 0.000 0.988 160 T CA -0.436 61.828 62.100 0.272 0.000 0.957 160 T CB 0.596 69.593 68.868 0.214 0.000 0.930 160 T HN 0.890 nan 8.240 nan 0.000 0.443 161 C N 4.410 123.883 119.300 0.289 0.000 2.356 161 C HA 0.736 5.195 4.460 -0.002 0.000 0.324 161 C C 1.331 176.488 174.990 0.277 0.000 1.167 161 C CA 0.790 59.969 59.018 0.268 0.000 1.420 161 C CB -1.381 26.529 27.740 0.285 0.000 2.036 161 C HN 1.232 nan 8.230 nan 0.000 0.435 162 G N 5.674 114.590 108.800 0.194 0.000 2.565 162 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.295 162 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.295 162 G C 0.591 175.536 174.900 0.075 0.000 1.165 162 G CA 0.639 45.831 45.100 0.152 0.000 0.977 162 G HN 0.666 nan 8.290 nan 0.000 0.546 163 Q N 0.174 119.946 119.800 -0.047 0.000 2.319 163 Q HA 0.315 4.654 4.340 -0.002 0.000 0.202 163 Q C 0.440 176.278 176.000 -0.271 0.000 0.896 163 Q CA 0.297 55.975 55.803 -0.207 0.000 0.942 163 Q CB 0.452 28.982 28.738 -0.347 0.000 1.083 163 Q HN 0.444 nan 8.270 nan 0.000 0.510 164 F N 1.358 121.302 119.950 -0.010 0.000 2.410 164 F HA 0.287 4.813 4.527 -0.002 0.000 0.348 164 F C 0.679 176.428 175.800 -0.086 0.000 1.106 164 F CA -0.363 57.614 58.000 -0.039 0.000 1.163 164 F CB 0.927 39.917 39.000 -0.018 0.000 1.129 164 F HN -0.413 nan 8.300 nan 0.000 0.516 165 K N 2.152 122.563 120.400 0.018 0.000 2.307 165 K HA 0.454 4.773 4.320 -0.002 0.000 0.263 165 K C -0.890 175.579 176.600 -0.219 0.000 0.973 165 K CA -0.595 55.563 56.287 -0.214 0.000 0.846 165 K CB 1.743 33.951 32.500 -0.486 0.000 1.100 165 K HN 0.546 nan 8.250 nan 0.000 0.438 166 T N 2.894 117.190 114.554 -0.429 0.000 2.786 166 T HA 0.297 4.646 4.350 -0.002 0.000 0.283 166 T C -0.937 173.527 174.700 -0.393 0.000 0.992 166 T CA -0.553 61.299 62.100 -0.413 0.000 0.954 166 T CB 0.192 68.632 68.868 -0.714 0.000 0.934 166 T HN 0.228 nan 8.240 nan 0.000 0.440 167 Y N 2.913 123.104 120.300 -0.181 0.000 2.327 167 Y HA 0.273 4.822 4.550 -0.001 0.000 0.336 167 Y C 0.861 176.729 175.900 -0.054 0.000 1.035 167 Y CA -1.121 56.885 58.100 -0.156 0.000 1.165 167 Y CB 0.415 38.759 38.460 -0.192 0.000 1.181 167 Y HN 0.759 nan 8.280 nan 0.000 0.494 168 Y N -0.268 120.066 120.300 0.056 0.000 2.507 168 Y HA 0.656 5.205 4.550 -0.002 0.000 0.254 168 Y C -0.710 175.225 175.900 0.059 0.000 1.171 168 Y CA -0.790 57.358 58.100 0.080 0.000 1.238 168 Y CB -0.010 38.538 38.460 0.146 0.000 1.148 168 Y HN 0.161 nan 8.280 nan 0.000 0.525 169 V N 2.103 121.953 119.914 -0.108 0.000 2.653 169 V HA 0.202 4.321 4.120 -0.002 0.000 0.298 169 V C -1.312 174.612 176.094 -0.283 0.000 1.097 169 V CA -1.087 61.115 62.300 -0.163 0.000 0.908 169 V CB 1.785 33.443 31.823 -0.275 0.000 1.024 169 V HN 0.371 nan 8.190 nan 0.000 0.435 170 N N 3.986 122.576 118.700 -0.183 0.000 2.469 170 N HA 0.334 5.073 4.740 -0.002 0.000 0.253 170 N C 0.423 175.846 175.510 -0.144 0.000 0.970 170 N CA -0.439 52.488 53.050 -0.204 0.000 0.940 170 N CB 1.137 39.554 38.487 -0.116 0.000 1.128 170 N HN 0.431 nan 8.380 nan 0.000 0.503 171 F N 1.889 121.669 119.950 -0.284 0.000 2.293 171 F HA -0.032 4.494 4.527 -0.002 0.000 0.300 171 F C 2.223 177.596 175.800 -0.710 0.000 1.086 171 F CA 0.406 58.056 58.000 -0.583 0.000 1.375 171 F CB -0.607 37.953 39.000 -0.734 0.000 1.045 171 F HN 0.566 nan 8.300 nan 0.000 0.516 172 N N 0.830 119.450 118.700 -0.135 0.000 2.171 172 N HA -0.138 4.601 4.740 -0.002 0.000 0.184 172 N C 1.782 177.283 175.510 -0.015 0.000 1.021 172 N CA 0.953 54.015 53.050 0.020 0.000 0.854 172 N CB 0.030 38.626 38.487 0.180 0.000 0.994 172 N HN 0.251 nan 8.380 nan 0.000 0.426 173 K N 0.655 121.032 120.400 -0.039 0.000 2.026 173 K HA -0.086 4.233 4.320 -0.002 0.000 0.208 173 K C 1.688 178.237 176.600 -0.086 0.000 1.048 173 K CA 0.922 57.179 56.287 -0.050 0.000 0.929 173 K CB 0.006 32.483 32.500 -0.040 0.000 0.713 173 K HN 0.172 nan 8.250 nan 0.000 0.439 174 E N 0.666 120.838 120.200 -0.046 0.000 2.118 174 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 174 E C 1.997 178.452 176.600 -0.242 0.000 0.992 174 E CA 1.233 57.623 56.400 -0.016 0.000 0.804 174 E CB -0.273 29.589 29.700 0.270 0.000 0.741 174 E HN 0.320 nan 8.360 nan 0.000 0.458 175 A N 1.525 124.271 122.820 -0.123 0.000 1.865 175 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 175 A C 2.064 179.538 177.584 -0.183 0.000 1.191 175 A CA 1.632 53.608 52.037 -0.101 0.000 0.623 175 A CB -0.709 18.416 19.000 0.207 0.000 0.826 175 A HN 0.254 nan 8.150 nan 0.000 0.444 176 Q N -0.750 118.974 119.800 -0.126 0.000 2.576 176 Q HA -0.112 4.227 4.340 -0.002 0.000 0.218 176 Q C 1.435 177.288 176.000 -0.246 0.000 0.983 176 Q CA 1.245 56.968 55.803 -0.133 0.000 0.920 176 Q CB -0.095 28.591 28.738 -0.086 0.000 0.973 176 Q HN 0.657 nan 8.270 nan 0.000 0.528 177 K N -1.487 118.649 120.400 -0.441 0.000 2.387 177 K HA 0.073 4.392 4.320 -0.002 0.000 0.197 177 K C 0.279 176.363 176.600 -0.860 0.000 1.127 177 K CA 0.401 56.262 56.287 -0.711 0.000 0.950 177 K CB 0.761 32.648 32.500 -1.021 0.000 1.017 177 K HN 0.115 nan 8.250 nan 0.000 0.519 178 Y N -0.572 119.492 120.300 -0.394 0.000 2.563 178 Y HA 0.351 4.901 4.550 -0.000 0.000 0.250 178 Y C 0.715 176.358 175.900 -0.428 0.000 1.126 178 Y CA -0.793 57.044 58.100 -0.439 0.000 1.231 178 Y CB 1.256 39.355 38.460 -0.602 0.000 1.288 178 Y HN -0.073 nan 8.280 nan 0.000 0.537 179 G N -0.416 108.216 108.800 -0.281 0.000 2.816 179 G HA2 0.467 4.426 3.960 -0.002 0.000 0.288 179 G HA3 0.467 4.426 3.960 -0.002 0.000 0.288 179 G C 0.261 175.156 174.900 -0.010 0.000 1.334 179 G CA -0.103 44.962 45.100 -0.058 0.000 0.978 179 G HN 0.018 nan 8.290 nan 0.000 0.493 180 S N -1.997 113.731 115.700 0.046 0.000 2.619 180 S HA 0.263 4.733 4.470 -0.002 0.000 0.238 180 S C 0.821 175.431 174.600 0.017 0.000 1.068 180 S CA 0.367 58.578 58.200 0.019 0.000 0.926 180 S CB 0.412 63.619 63.200 0.013 0.000 0.864 180 S HN 0.570 nan 8.310 nan 0.000 0.493 181 T N 2.377 116.951 114.554 0.034 0.000 2.937 181 T HA 0.435 4.784 4.350 -0.002 0.000 0.283 181 T C -0.252 174.494 174.700 0.077 0.000 1.012 181 T CA -0.773 61.296 62.100 -0.052 0.000 0.997 181 T CB 1.015 69.757 68.868 -0.211 0.000 1.136 181 T HN 0.247 nan 8.240 nan 0.000 0.551 182 N N 0.245 118.950 118.700 0.009 0.000 2.546 182 N HA 0.151 4.891 4.740 -0.002 0.000 0.286 182 N C -0.876 174.799 175.510 0.275 0.000 1.259 182 N CA -0.067 53.127 53.050 0.240 0.000 0.939 182 N CB 0.203 38.799 38.487 0.181 0.000 1.243 182 N HN 0.506 nan 8.380 nan 0.000 0.511 183 H N -0.064 119.060 119.070 0.090 0.000 2.609 183 H HA 0.338 4.893 4.556 -0.002 0.000 0.344 183 H C -1.116 174.281 175.328 0.116 0.000 1.040 183 H CA -1.176 54.828 56.048 -0.074 0.000 1.216 183 H CB 1.040 30.783 29.762 -0.032 0.000 1.529 183 H HN 0.279 nan 8.280 nan 0.000 0.519 184 W N 1.902 123.252 121.300 0.084 0.000 3.074 184 W HA 0.510 5.168 4.660 -0.003 0.000 0.332 184 W C -1.773 174.666 176.519 -0.135 0.000 1.253 184 W CA -1.149 56.143 57.345 -0.089 0.000 1.180 184 W CB 1.078 30.381 29.460 -0.262 0.000 1.445 184 W HN 0.429 nan 8.180 nan 0.000 0.573 185 E N 1.345 121.602 120.200 0.095 0.000 2.222 185 E HA 0.608 4.957 4.350 -0.002 0.000 0.267 185 E C -1.683 174.915 176.600 -0.004 0.000 0.884 185 E CA -0.929 55.487 56.400 0.027 0.000 0.764 185 E CB 2.283 31.976 29.700 -0.011 0.000 1.169 185 E HN 0.443 nan 8.360 nan 0.000 0.413 186 V N 3.702 123.642 119.914 0.042 0.000 2.459 186 V HA 0.417 4.536 4.120 -0.002 0.000 0.295 186 V C -0.576 175.565 176.094 0.079 0.000 1.029 186 V CA -0.742 61.575 62.300 0.029 0.000 0.874 186 V CB 1.380 33.299 31.823 0.160 0.000 0.985 186 V HN 0.805 nan 8.190 nan 0.000 0.438 187 C N 5.809 125.155 119.300 0.078 0.000 2.381 187 C HA 0.769 5.228 4.460 -0.002 0.000 0.328 187 C C -0.891 174.177 174.990 0.130 0.000 1.190 187 C CA -0.972 58.071 59.018 0.041 0.000 1.369 187 C CB 0.258 27.990 27.740 -0.013 0.000 2.029 187 C HN 0.931 nan 8.230 nan 0.000 0.448 188 Y N 1.216 121.518 120.300 0.003 0.000 2.441 188 Y HA 0.790 5.339 4.550 -0.002 0.000 0.334 188 Y C 0.292 176.186 175.900 -0.009 0.000 1.061 188 Y CA -0.010 58.089 58.100 -0.003 0.000 1.032 188 Y CB 0.625 39.088 38.460 0.006 0.000 1.266 188 Y HN 1.262 nan 8.280 nan 0.000 0.441 189 G N 1.760 110.539 108.800 -0.036 0.000 2.556 189 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.283 189 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.283 189 G C 0.410 175.219 174.900 -0.150 0.000 1.177 189 G CA 0.232 45.276 45.100 -0.094 0.000 0.978 189 G HN 1.102 nan 8.290 nan 0.000 0.554 190 S N 0.870 116.463 115.700 -0.178 0.000 2.602 190 S HA 0.469 4.938 4.470 -0.002 0.000 0.240 190 S C 0.419 174.900 174.600 -0.198 0.000 0.992 190 S CA 0.789 58.903 58.200 -0.144 0.000 0.971 190 S CB 0.504 63.648 63.200 -0.093 0.000 0.855 190 S HN 0.785 nan 8.310 nan 0.000 0.481 191 T N 1.968 116.307 114.554 -0.358 0.000 2.867 191 T HA 0.602 4.951 4.350 -0.002 0.000 0.282 191 T C -0.442 174.052 174.700 -0.344 0.000 1.000 191 T CA -0.305 61.552 62.100 -0.405 0.000 1.042 191 T CB 1.713 70.180 68.868 -0.669 0.000 0.973 191 T HN -0.081 nan 8.240 nan 0.000 0.465 192 V N 3.724 123.535 119.914 -0.172 0.000 2.709 192 V HA 0.663 4.782 4.120 -0.002 0.000 0.308 192 V C -0.687 175.400 176.094 -0.012 0.000 1.062 192 V CA -0.856 61.398 62.300 -0.077 0.000 0.901 192 V CB 2.015 33.802 31.823 -0.060 0.000 1.003 192 V HN 0.860 nan 8.190 nan 0.000 0.425 193 I N 3.452 124.051 120.570 0.048 0.000 2.607 193 I HA 0.633 4.802 4.170 -0.002 0.000 0.290 193 I C -0.934 175.212 176.117 0.049 0.000 1.129 193 I CA 0.043 61.384 61.300 0.068 0.000 1.042 193 I CB 1.554 39.644 38.000 0.150 0.000 1.242 193 I HN 0.702 nan 8.210 nan 0.000 0.421 194 C N 4.404 123.691 119.300 -0.022 0.000 2.391 194 C HA 0.638 5.097 4.460 -0.002 0.000 0.339 194 C C 0.551 175.407 174.990 -0.225 0.000 1.205 194 C CA -0.536 58.413 59.018 -0.114 0.000 1.937 194 C CB 1.240 28.902 27.740 -0.128 0.000 2.341 194 C HN 0.822 nan 8.230 nan 0.000 0.516 195 S N 3.474 118.864 115.700 -0.517 0.000 2.572 195 S HA 0.399 4.868 4.470 -0.002 0.000 0.279 195 S C -1.782 172.533 174.600 -0.474 0.000 1.341 195 S CA -0.423 57.333 58.200 -0.740 0.000 1.043 195 S CB -0.044 62.093 63.200 -1.771 0.000 0.887 195 S HN 0.746 nan 8.310 nan 0.000 0.516 196 P HA 0.000 nan 4.420 nan 0.000 0.216 196 P CA 0.000 62.946 63.100 -0.256 0.000 0.800 196 P CB 0.000 31.606 31.700 -0.157 0.000 0.726