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 1jzd_1_B DATA FIRST_RESID 1 DATA SEQUENCE DDAAIQQTLA KMGIKSSDIQ PAPVAGMKTV LTNSGVLYIT DDGKHIIQGP DATA SEQUENCE MYDVSGTAPV NVTNKMLLKQ LNALEKEMIV YKAPQEKHVI TVFTDITCGY DATA SEQUENCE SHKLHEQMAD YNALGITVRY LAFPRQGLDS DAEKEMKAIW cAKDKNKAFD DATA SEQUENCE DVMAGKSVAP AScDVDIADH YALGVQLGVS GTPAVVLSNG TLVPGYQPPK DATA SEQUENCE EMKEFLDEHQ KMTS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 D N 0.311 120.715 120.400 0.006 0.000 2.480 2 D HA 0.367 5.007 4.640 -0.001 0.000 0.243 2 D C 1.751 178.053 176.300 0.003 0.000 1.120 2 D CA 0.704 54.708 54.000 0.005 0.000 0.835 2 D CB 1.365 42.167 40.800 0.004 0.000 1.204 2 D HN 0.268 nan 8.370 nan 0.000 0.513 3 A N 1.283 124.104 122.820 0.003 0.000 1.978 3 A HA -0.063 4.257 4.320 -0.001 0.000 0.220 3 A C 2.234 179.819 177.584 0.001 0.000 1.170 3 A CA 1.987 54.024 52.037 0.001 0.000 0.636 3 A CB -0.286 18.715 19.000 0.002 0.000 0.810 3 A HN 0.209 nan 8.150 nan 0.000 0.448 4 A N -0.264 122.557 122.820 0.003 0.000 1.929 4 A HA 0.023 4.343 4.320 -0.001 0.000 0.216 4 A C 2.103 179.688 177.584 0.001 0.000 1.176 4 A CA 1.335 53.373 52.037 0.002 0.000 0.628 4 A CB -0.460 18.544 19.000 0.006 0.000 0.816 4 A HN 0.480 nan 8.150 nan 0.000 0.444 5 I N -1.060 119.512 120.570 0.003 0.000 2.202 5 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 5 I C 2.773 178.887 176.117 -0.005 0.000 1.091 5 I CA 1.483 62.783 61.300 0.001 0.000 1.368 5 I CB -0.305 37.696 38.000 0.002 0.000 1.058 5 I HN 0.387 nan 8.210 nan 0.000 0.410 6 Q N 0.143 119.940 119.800 -0.004 0.000 2.167 6 Q HA -0.264 4.075 4.340 -0.001 0.000 0.202 6 Q C 2.210 178.206 176.000 -0.007 0.000 0.970 6 Q CA 1.358 57.158 55.803 -0.006 0.000 0.855 6 Q CB -0.003 28.732 28.738 -0.005 0.000 0.911 6 Q HN 0.437 nan 8.270 nan 0.000 0.438 7 Q N -0.754 119.042 119.800 -0.006 0.000 2.119 7 Q HA -0.149 4.191 4.340 -0.001 0.000 0.201 7 Q C 1.567 177.561 176.000 -0.010 0.000 0.972 7 Q CA 1.640 57.438 55.803 -0.007 0.000 0.847 7 Q CB 0.178 28.912 28.738 -0.006 0.000 0.903 7 Q HN 0.329 nan 8.270 nan 0.000 0.433 8 T N 1.415 115.963 114.554 -0.011 0.000 2.737 8 T HA -0.078 4.271 4.350 -0.001 0.000 0.265 8 T C 1.853 176.545 174.700 -0.014 0.000 1.038 8 T CA 1.104 63.195 62.100 -0.015 0.000 1.144 8 T CB -0.184 68.675 68.868 -0.016 0.000 0.866 8 T HN 0.233 nan 8.240 nan 0.000 0.434 9 L N 0.888 122.103 121.223 -0.012 0.000 2.017 9 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 9 L C 3.101 179.964 176.870 -0.012 0.000 1.073 9 L CA 1.355 56.187 54.840 -0.013 0.000 0.745 9 L CB -0.819 41.231 42.059 -0.015 0.000 0.894 9 L HN 0.243 nan 8.230 nan 0.000 0.432 10 A N 0.978 123.791 122.820 -0.010 0.000 1.877 10 A HA -0.258 4.062 4.320 -0.001 0.000 0.216 10 A C 2.359 179.938 177.584 -0.009 0.000 1.186 10 A CA 2.082 54.114 52.037 -0.009 0.000 0.620 10 A CB -0.578 18.418 19.000 -0.008 0.000 0.822 10 A HN 0.474 nan 8.150 nan 0.000 0.443 11 K N -0.918 119.476 120.400 -0.010 0.000 2.442 11 K HA -0.013 4.306 4.320 -0.001 0.000 0.198 11 K C 1.292 177.886 176.600 -0.011 0.000 1.044 11 K CA 1.580 57.861 56.287 -0.010 0.000 0.948 11 K CB -0.220 32.273 32.500 -0.012 0.000 0.762 11 K HN 0.505 nan 8.250 nan 0.000 0.472 12 M N -0.023 119.570 119.600 -0.011 0.000 2.333 12 M HA 0.183 4.662 4.480 -0.001 0.000 0.257 12 M C 0.328 176.624 176.300 -0.008 0.000 1.078 12 M CA 0.430 55.724 55.300 -0.010 0.000 1.005 12 M CB 1.340 33.933 32.600 -0.011 0.000 1.444 12 M HN 0.394 nan 8.290 nan 0.000 0.496 13 G N 2.485 111.280 108.800 -0.008 0.000 2.248 13 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.263 13 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.263 13 G C 0.048 174.943 174.900 -0.007 0.000 1.082 13 G CA 0.175 45.270 45.100 -0.007 0.000 0.863 13 G HN 0.604 nan 8.290 nan 0.000 0.495 14 I N -0.577 119.987 120.570 -0.009 0.000 3.064 14 I HA 0.224 4.394 4.170 -0.001 0.000 0.323 14 I C 1.682 177.791 176.117 -0.013 0.000 1.501 14 I CA 0.217 61.510 61.300 -0.012 0.000 0.890 14 I CB -0.481 37.511 38.000 -0.014 0.000 1.602 14 I HN 0.289 nan 8.210 nan 0.000 0.586 15 K N -0.589 119.805 120.400 -0.010 0.000 2.148 15 K HA 0.030 4.350 4.320 -0.001 0.000 0.204 15 K C 1.073 177.667 176.600 -0.010 0.000 1.050 15 K CA 1.384 57.665 56.287 -0.010 0.000 0.942 15 K CB -0.196 32.300 32.500 -0.008 0.000 0.724 15 K HN 0.251 nan 8.250 nan 0.000 0.446 16 S N 1.492 117.186 115.700 -0.009 0.000 2.851 16 S HA 0.077 4.546 4.470 -0.001 0.000 0.227 16 S C -0.304 174.290 174.600 -0.011 0.000 0.958 16 S CA -0.283 57.912 58.200 -0.008 0.000 0.990 16 S CB -0.089 63.107 63.200 -0.006 0.000 0.790 16 S HN 0.267 nan 8.310 nan 0.000 0.509 17 S N 2.618 118.308 115.700 -0.016 0.000 2.565 17 S HA 0.137 4.607 4.470 -0.001 0.000 0.276 17 S C -0.066 174.521 174.600 -0.023 0.000 1.326 17 S CA -0.627 57.559 58.200 -0.023 0.000 1.045 17 S CB 0.653 63.834 63.200 -0.031 0.000 0.918 17 S HN 0.355 nan 8.310 nan 0.000 0.505 18 D N 1.859 122.243 120.400 -0.026 0.000 2.264 18 D HA 0.294 4.934 4.640 -0.001 0.000 0.250 18 D C -0.597 175.683 176.300 -0.034 0.000 1.113 18 D CA -0.279 53.708 54.000 -0.023 0.000 0.871 18 D CB 0.554 41.343 40.800 -0.018 0.000 1.167 18 D HN 0.362 nan 8.370 nan 0.000 0.447 19 I N 3.155 123.710 120.570 -0.026 0.000 2.359 19 I HA 0.238 4.408 4.170 -0.001 0.000 0.294 19 I C 0.534 176.639 176.117 -0.020 0.000 0.987 19 I CA -0.513 60.770 61.300 -0.029 0.000 1.225 19 I CB 1.498 39.487 38.000 -0.018 0.000 1.366 19 I HN 0.232 nan 8.210 nan 0.000 0.466 20 Q N 6.039 125.825 119.800 -0.025 0.000 2.544 20 Q HA 0.495 4.835 4.340 -0.001 0.000 0.291 20 Q C -2.608 173.397 176.000 0.008 0.000 1.068 20 Q CA -1.878 53.920 55.803 -0.008 0.000 0.785 20 Q CB 2.952 31.683 28.738 -0.011 0.000 1.481 20 Q HN 0.292 nan 8.270 nan 0.000 0.430 21 P HA 0.187 nan 4.420 nan 0.000 0.274 21 P C -1.647 175.695 177.300 0.070 0.000 1.231 21 P CA -0.007 63.117 63.100 0.039 0.000 0.790 21 P CB 0.745 32.464 31.700 0.032 0.000 0.951 22 A N 3.223 126.101 122.820 0.096 0.000 2.355 22 A HA 0.583 4.902 4.320 -0.001 0.000 0.324 22 A C -1.883 175.749 177.584 0.080 0.000 1.117 22 A CA -1.476 50.654 52.037 0.156 0.000 0.785 22 A CB 0.538 19.691 19.000 0.255 0.000 1.254 22 A HN 0.428 nan 8.150 nan 0.000 0.453 23 P HA 0.069 nan 4.420 nan 0.000 0.247 23 P C -0.308 176.989 177.300 -0.006 0.000 1.225 23 P CA 0.543 63.651 63.100 0.014 0.000 0.768 23 P CB -0.063 31.636 31.700 -0.001 0.000 1.020 24 V N 0.756 120.667 119.914 -0.004 0.000 2.513 24 V HA 0.521 4.640 4.120 -0.001 0.000 0.299 24 V C 0.533 176.632 176.094 0.007 0.000 1.035 24 V CA -1.377 60.914 62.300 -0.016 0.000 0.889 24 V CB 1.545 33.339 31.823 -0.048 0.000 0.988 24 V HN 0.080 nan 8.190 nan 0.000 0.440 25 A N 3.480 126.301 122.820 0.002 0.000 2.548 25 A HA 0.496 4.816 4.320 -0.001 0.000 0.247 25 A C 1.456 179.049 177.584 0.014 0.000 1.067 25 A CA 0.769 52.811 52.037 0.009 0.000 0.757 25 A CB -0.584 18.418 19.000 0.003 0.000 0.996 25 A HN 2.271 nan 8.150 nan 0.000 0.504 26 G N 1.264 110.077 108.800 0.022 0.000 2.143 26 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.249 26 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.249 26 G C 0.022 174.948 174.900 0.044 0.000 0.981 26 G CA 0.724 45.841 45.100 0.028 0.000 0.665 26 G HN 0.805 nan 8.290 nan 0.000 0.528 27 M N -0.597 119.036 119.600 0.055 0.000 2.572 27 M HA 0.585 5.065 4.480 -0.001 0.000 0.299 27 M C -0.548 175.815 176.300 0.104 0.000 1.205 27 M CA -0.921 54.433 55.300 0.090 0.000 0.876 27 M CB 2.316 34.984 32.600 0.113 0.000 1.728 27 M HN -0.100 nan 8.290 nan 0.000 0.458 28 K N 1.147 121.611 120.400 0.106 0.000 2.328 28 K HA 0.563 4.882 4.320 -0.001 0.000 0.246 28 K C -1.001 175.619 176.600 0.033 0.000 0.955 28 K CA -0.582 55.747 56.287 0.070 0.000 0.817 28 K CB 2.236 34.753 32.500 0.027 0.000 1.208 28 K HN 0.603 nan 8.250 nan 0.000 0.432 29 T N 1.236 115.771 114.554 -0.032 0.000 2.780 29 T HA 0.291 4.640 4.350 -0.001 0.000 0.294 29 T C -0.122 174.445 174.700 -0.222 0.000 0.949 29 T CA -0.442 61.500 62.100 -0.262 0.000 1.074 29 T CB 0.629 69.401 68.868 -0.159 0.000 0.910 29 T HN 0.122 nan 8.240 nan 0.000 0.501 30 V N 5.370 125.103 119.914 -0.302 0.000 2.350 30 V HA 0.345 4.464 4.120 -0.001 0.000 0.285 30 V C -0.443 175.549 176.094 -0.170 0.000 1.014 30 V CA -0.897 61.297 62.300 -0.176 0.000 0.831 30 V CB 1.087 32.831 31.823 -0.130 0.000 1.000 30 V HN 0.646 nan 8.190 nan 0.000 0.433 31 L N 5.697 126.852 121.223 -0.113 0.000 2.265 31 L HA 0.666 5.006 4.340 -0.001 0.000 0.288 31 L C 0.672 177.508 176.870 -0.057 0.000 1.058 31 L CA 0.610 55.399 54.840 -0.086 0.000 0.809 31 L CB 1.512 43.537 42.059 -0.058 0.000 1.179 31 L HN 0.892 nan 8.230 nan 0.000 0.429 32 T N -1.759 112.763 114.554 -0.052 0.000 2.907 32 T HA 0.376 4.726 4.350 -0.001 0.000 0.290 32 T C 0.769 175.457 174.700 -0.020 0.000 1.066 32 T CA -0.864 61.217 62.100 -0.032 0.000 1.012 32 T CB 1.166 70.014 68.868 -0.032 0.000 1.184 32 T HN 0.356 nan 8.240 nan 0.000 0.522 33 N N 0.676 119.373 118.700 -0.004 0.000 2.520 33 N HA -0.024 4.716 4.740 -0.001 0.000 0.185 33 N C 1.496 177.008 175.510 0.003 0.000 1.068 33 N CA 1.205 54.262 53.050 0.012 0.000 0.911 33 N CB -0.185 38.321 38.487 0.032 0.000 0.961 33 N HN 0.776 nan 8.380 nan 0.000 0.446 34 S N -1.589 114.106 115.700 -0.008 0.000 2.539 34 S HA 0.531 5.000 4.470 -0.001 0.000 0.221 34 S C 0.794 175.376 174.600 -0.030 0.000 0.987 34 S CA -0.043 58.150 58.200 -0.013 0.000 0.929 34 S CB 0.974 64.175 63.200 0.001 0.000 0.832 34 S HN 0.359 nan 8.310 nan 0.000 0.492 35 G N 0.398 109.174 108.800 -0.040 0.000 2.339 35 G HA2 0.256 4.215 3.960 -0.001 0.000 0.381 35 G HA3 0.256 4.215 3.960 -0.001 0.000 0.381 35 G C -1.306 173.555 174.900 -0.066 0.000 1.400 35 G CA -0.665 44.405 45.100 -0.050 0.000 1.002 35 G HN 0.428 nan 8.290 nan 0.000 0.633 36 V N 0.731 120.596 119.914 -0.083 0.000 2.607 36 V HA 0.684 4.804 4.120 -0.001 0.000 0.289 36 V C 0.717 176.703 176.094 -0.179 0.000 1.053 36 V CA -0.238 61.970 62.300 -0.154 0.000 0.996 36 V CB 1.054 32.772 31.823 -0.175 0.000 0.995 36 V HN 0.669 nan 8.190 nan 0.000 0.476 37 L N 3.822 124.878 121.223 -0.280 0.000 2.333 37 L HA 0.619 4.959 4.340 -0.001 0.000 0.263 37 L C -1.436 175.157 176.870 -0.461 0.000 1.014 37 L CA -0.797 53.914 54.840 -0.214 0.000 0.820 37 L CB 2.262 44.262 42.059 -0.098 0.000 1.352 37 L HN 0.488 nan 8.230 nan 0.000 0.421 38 Y N 1.853 122.153 120.300 0.001 0.000 2.350 38 Y HA 0.624 5.174 4.550 -0.000 0.000 0.338 38 Y C -0.301 175.610 175.900 0.018 0.000 0.961 38 Y CA -0.412 57.690 58.100 0.004 0.000 1.100 38 Y CB 2.140 40.600 38.460 -0.000 0.000 1.179 38 Y HN 0.320 nan 8.280 nan 0.000 0.454 39 I N 2.833 123.468 120.570 0.110 0.000 2.689 39 I HA 0.447 4.617 4.170 -0.001 0.000 0.299 39 I C -0.281 175.893 176.117 0.096 0.000 1.059 39 I CA -0.719 60.635 61.300 0.089 0.000 1.055 39 I CB 1.937 39.959 38.000 0.037 0.000 1.243 39 I HN 0.732 nan 8.210 nan 0.000 0.425 40 T N 1.352 115.968 114.554 0.104 0.000 2.898 40 T HA 0.124 4.473 4.350 -0.001 0.000 0.301 40 T C 0.704 175.444 174.700 0.066 0.000 1.049 40 T CA -0.529 61.626 62.100 0.092 0.000 1.095 40 T CB 0.762 69.702 68.868 0.120 0.000 0.976 40 T HN 0.533 nan 8.240 nan 0.000 0.539 41 D N 1.179 121.611 120.400 0.053 0.000 2.311 41 D HA -0.099 4.540 4.640 -0.001 0.000 0.212 41 D C 1.290 177.611 176.300 0.034 0.000 0.972 41 D CA 1.247 55.270 54.000 0.039 0.000 0.887 41 D CB -0.123 40.697 40.800 0.033 0.000 0.915 41 D HN 0.865 nan 8.370 nan 0.000 0.497 42 D N -1.241 119.185 120.400 0.043 0.000 2.340 42 D HA 0.130 4.769 4.640 -0.001 0.000 0.217 42 D C 1.452 177.769 176.300 0.028 0.000 1.081 42 D CA 0.410 54.431 54.000 0.036 0.000 0.842 42 D CB -0.274 40.553 40.800 0.045 0.000 0.934 42 D HN 0.067 nan 8.370 nan 0.000 0.511 43 G N 0.927 109.745 108.800 0.031 0.000 2.233 43 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.270 43 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.270 43 G C 0.905 175.800 174.900 -0.008 0.000 1.011 43 G CA 0.893 46.002 45.100 0.014 0.000 0.762 43 G HN 0.495 nan 8.290 nan 0.000 0.511 44 K N -1.156 119.244 120.400 -0.001 0.000 2.334 44 K HA 0.196 4.516 4.320 -0.001 0.000 0.195 44 K C 0.586 176.995 176.600 -0.320 0.000 1.045 44 K CA 0.580 56.794 56.287 -0.122 0.000 1.004 44 K CB 0.429 32.884 32.500 -0.075 0.000 0.837 44 K HN 0.631 nan 8.250 nan 0.000 0.510 45 H N -0.595 118.487 119.070 0.019 0.000 2.768 45 H HA 0.487 5.042 4.556 -0.000 0.000 0.371 45 H C -0.938 174.409 175.328 0.032 0.000 1.151 45 H CA -0.704 55.358 56.048 0.024 0.000 1.165 45 H CB 1.852 31.629 29.762 0.025 0.000 1.722 45 H HN -0.110 nan 8.280 nan 0.000 0.543 46 I N 3.006 123.664 120.570 0.146 0.000 2.686 46 I HA 0.462 4.631 4.170 -0.001 0.000 0.295 46 I C -0.888 175.298 176.117 0.115 0.000 1.114 46 I CA -0.769 60.596 61.300 0.107 0.000 1.038 46 I CB 2.403 40.436 38.000 0.055 0.000 1.238 46 I HN 0.348 nan 8.210 nan 0.000 0.420 47 I N 3.684 124.332 120.570 0.130 0.000 2.569 47 I HA 0.315 4.485 4.170 -0.001 0.000 0.290 47 I C -0.632 175.576 176.117 0.152 0.000 1.088 47 I CA -0.668 60.708 61.300 0.127 0.000 1.047 47 I CB 2.117 40.191 38.000 0.123 0.000 1.237 47 I HN 0.549 nan 8.210 nan 0.000 0.421 48 Q N 3.327 123.192 119.800 0.109 0.000 2.314 48 Q HA 0.377 4.717 4.340 -0.001 0.000 0.258 48 Q C 0.612 176.699 176.000 0.145 0.000 0.954 48 Q CA -0.317 55.544 55.803 0.097 0.000 0.890 48 Q CB 1.518 30.289 28.738 0.056 0.000 1.210 48 Q HN 0.843 nan 8.270 nan 0.000 0.410 49 G N 2.695 111.599 108.800 0.174 0.000 2.570 49 G HA2 0.276 4.236 3.960 -0.001 0.000 0.276 49 G HA3 0.276 4.236 3.960 -0.001 0.000 0.276 49 G C -1.995 172.952 174.900 0.079 0.000 1.346 49 G CA -0.686 44.539 45.100 0.208 0.000 1.034 49 G HN 0.487 nan 8.290 nan 0.000 0.512 50 P HA 0.306 nan 4.420 nan 0.000 0.279 50 P C -0.787 176.373 177.300 -0.232 0.000 1.276 50 P CA -0.473 62.570 63.100 -0.094 0.000 0.801 50 P CB 1.240 32.781 31.700 -0.264 0.000 1.127 51 M N 1.085 120.472 119.600 -0.356 0.000 2.364 51 M HA 0.407 4.887 4.480 -0.001 0.000 0.334 51 M C -1.686 174.312 176.300 -0.504 0.000 1.107 51 M CA -0.728 54.321 55.300 -0.418 0.000 0.988 51 M CB 1.127 33.379 32.600 -0.579 0.000 1.673 51 M HN 0.233 nan 8.290 nan 0.000 0.441 52 Y N 1.604 121.859 120.300 -0.076 0.000 2.429 52 Y HA 0.392 4.942 4.550 -0.001 0.000 0.342 52 Y C -0.322 175.548 175.900 -0.049 0.000 1.004 52 Y CA -0.696 57.378 58.100 -0.043 0.000 1.075 52 Y CB 1.278 39.721 38.460 -0.027 0.000 1.214 52 Y HN 0.540 nan 8.280 nan 0.000 0.455 53 D N 2.522 122.992 120.400 0.116 0.000 2.412 53 D HA 0.198 4.838 4.640 -0.001 0.000 0.224 53 D C 0.151 176.492 176.300 0.069 0.000 1.093 53 D CA -0.183 53.851 54.000 0.056 0.000 0.850 53 D CB 1.453 42.271 40.800 0.031 0.000 1.046 53 D HN 0.462 nan 8.370 nan 0.000 0.507 54 V N 2.032 121.975 119.914 0.048 0.000 3.342 54 V HA 0.103 4.223 4.120 -0.001 0.000 0.322 54 V C 1.663 177.764 176.094 0.011 0.000 1.370 54 V CA 0.522 62.838 62.300 0.027 0.000 1.170 54 V CB -0.476 31.354 31.823 0.011 0.000 1.101 54 V HN 0.440 nan 8.190 nan 0.000 0.442 55 S N 1.195 116.902 115.700 0.011 0.000 2.357 55 S HA 0.153 4.623 4.470 -0.001 0.000 0.221 55 S C 1.496 176.098 174.600 0.003 0.000 1.031 55 S CA 0.764 58.966 58.200 0.004 0.000 0.982 55 S CB -0.863 62.339 63.200 0.003 0.000 0.853 55 S HN 0.908 nan 8.310 nan 0.000 0.458 56 G N 0.819 109.623 108.800 0.006 0.000 2.590 56 G HA2 0.307 4.266 3.960 -0.001 0.000 0.276 56 G HA3 0.307 4.266 3.960 -0.001 0.000 0.276 56 G C 0.863 175.763 174.900 -0.001 0.000 1.337 56 G CA 0.391 45.493 45.100 0.003 0.000 1.030 56 G HN 0.325 nan 8.290 nan 0.000 0.534 57 T N 0.519 115.070 114.554 -0.005 0.000 2.643 57 T HA 0.137 4.487 4.350 -0.001 0.000 0.264 57 T C 1.162 175.857 174.700 -0.009 0.000 1.045 57 T CA 1.538 63.632 62.100 -0.010 0.000 1.155 57 T CB -0.264 68.595 68.868 -0.015 0.000 0.863 57 T HN 0.828 nan 8.240 nan 0.000 0.420 58 A N 2.302 125.119 122.820 -0.006 0.000 2.350 58 A HA 0.629 4.949 4.320 -0.001 0.000 0.324 58 A C -2.545 175.048 177.584 0.015 0.000 1.118 58 A CA -1.930 50.106 52.037 -0.002 0.000 0.783 58 A CB 0.743 19.740 19.000 -0.004 0.000 1.236 58 A HN 0.173 nan 8.150 nan 0.000 0.457 59 P HA 0.175 nan 4.420 nan 0.000 0.267 59 P C -0.489 176.877 177.300 0.110 0.000 1.205 59 P CA 0.272 63.400 63.100 0.046 0.000 0.765 59 P CB 1.032 32.721 31.700 -0.019 0.000 0.828 60 V N 3.472 123.472 119.914 0.143 0.000 2.667 60 V HA 0.307 4.426 4.120 -0.001 0.000 0.308 60 V C 0.119 176.325 176.094 0.187 0.000 1.048 60 V CA -0.990 61.399 62.300 0.148 0.000 0.928 60 V CB 1.625 33.497 31.823 0.081 0.000 1.004 60 V HN 0.576 nan 8.190 nan 0.000 0.444 61 N N 4.580 123.360 118.700 0.134 0.000 2.555 61 N HA 0.071 4.811 4.740 -0.001 0.000 0.244 61 N C 0.920 176.390 175.510 -0.067 0.000 1.114 61 N CA 0.334 53.349 53.050 -0.059 0.000 0.963 61 N CB 1.297 39.767 38.487 -0.029 0.000 1.276 61 N HN 0.681 nan 8.380 nan 0.000 0.510 62 V N 1.458 121.321 119.914 -0.085 0.000 2.720 62 V HA -0.121 3.999 4.120 -0.001 0.000 0.256 62 V C 1.860 177.948 176.094 -0.010 0.000 1.082 62 V CA 1.471 63.752 62.300 -0.033 0.000 1.101 62 V CB -1.122 30.681 31.823 -0.033 0.000 0.693 62 V HN 0.419 nan 8.190 nan 0.000 0.479 63 T N 1.496 116.024 114.554 -0.043 0.000 2.737 63 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 63 T C 1.824 176.525 174.700 0.001 0.000 1.038 63 T CA 2.213 64.330 62.100 0.027 0.000 1.144 63 T CB -0.477 68.397 68.868 0.010 0.000 0.866 63 T HN 0.531 nan 8.240 nan 0.000 0.434 64 N N 0.714 119.400 118.700 -0.023 0.000 2.331 64 N HA 0.013 4.753 4.740 -0.001 0.000 0.180 64 N C 1.672 177.193 175.510 0.018 0.000 1.019 64 N CA 0.696 53.745 53.050 -0.002 0.000 0.881 64 N CB -0.142 38.345 38.487 0.000 0.000 0.972 64 N HN 0.398 nan 8.380 nan 0.000 0.435 65 K N 0.444 120.855 120.400 0.018 0.000 1.985 65 K HA -0.089 4.230 4.320 -0.001 0.000 0.210 65 K C 1.954 178.570 176.600 0.027 0.000 1.047 65 K CA 0.990 57.294 56.287 0.028 0.000 0.932 65 K CB -0.158 32.358 32.500 0.027 0.000 0.716 65 K HN 0.050 nan 8.250 nan 0.000 0.439 66 M N 1.393 121.009 119.600 0.028 0.000 2.144 66 M HA -0.175 4.305 4.480 -0.001 0.000 0.260 66 M C 1.600 177.914 176.300 0.023 0.000 1.067 66 M CA 1.613 56.931 55.300 0.029 0.000 1.095 66 M CB -0.537 32.088 32.600 0.040 0.000 1.365 66 M HN 0.261 nan 8.290 nan 0.000 0.406 67 L N -0.015 121.221 121.223 0.022 0.000 2.549 67 L HA -0.145 4.195 4.340 -0.001 0.000 0.229 67 L C 2.237 179.127 176.870 0.034 0.000 1.158 67 L CA 0.051 54.905 54.840 0.024 0.000 0.842 67 L CB -0.519 41.552 42.059 0.020 0.000 0.952 67 L HN 0.334 nan 8.230 nan 0.000 0.452 68 L N 0.326 121.569 121.223 0.033 0.000 2.191 68 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 68 L C 2.689 179.576 176.870 0.030 0.000 1.103 68 L CA 1.445 56.305 54.840 0.034 0.000 0.769 68 L CB -0.385 41.693 42.059 0.031 0.000 0.908 68 L HN 0.431 nan 8.230 nan 0.000 0.438 69 K N -0.916 119.500 120.400 0.026 0.000 2.057 69 K HA -0.173 4.147 4.320 -0.001 0.000 0.206 69 K C 1.949 178.565 176.600 0.027 0.000 1.050 69 K CA 0.836 57.137 56.287 0.023 0.000 0.935 69 K CB -0.270 32.242 32.500 0.020 0.000 0.715 69 K HN 0.178 nan 8.250 nan 0.000 0.439 70 Q N 1.020 120.839 119.800 0.031 0.000 2.124 70 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 70 Q C 2.227 178.256 176.000 0.047 0.000 0.977 70 Q CA 1.125 56.951 55.803 0.039 0.000 0.850 70 Q CB -0.476 28.287 28.738 0.043 0.000 0.901 70 Q HN 0.337 nan 8.270 nan 0.000 0.429 71 L N 1.616 122.867 121.223 0.047 0.000 2.056 71 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 71 L C 1.631 178.511 176.870 0.016 0.000 1.078 71 L CA 1.659 56.522 54.840 0.039 0.000 0.749 71 L CB -0.642 41.444 42.059 0.045 0.000 0.901 71 L HN 0.115 nan 8.230 nan 0.000 0.433 72 N N 0.000 118.712 118.700 0.019 0.000 2.309 72 N HA -0.081 4.659 4.740 -0.001 0.000 0.182 72 N C 1.715 177.235 175.510 0.017 0.000 1.018 72 N CA 1.208 54.265 53.050 0.013 0.000 0.876 72 N CB -0.218 38.278 38.487 0.014 0.000 0.972 72 N HN 0.514 nan 8.380 nan 0.000 0.434 73 A N 0.517 123.352 122.820 0.024 0.000 2.119 73 A HA 0.050 4.369 4.320 -0.001 0.000 0.217 73 A C 1.900 179.507 177.584 0.039 0.000 1.153 73 A CA 0.595 52.650 52.037 0.030 0.000 0.692 73 A CB -0.222 18.798 19.000 0.034 0.000 0.799 73 A HN 0.210 nan 8.150 nan 0.000 0.458 74 L N -1.282 119.961 121.223 0.033 0.000 2.667 74 L HA 0.149 4.489 4.340 -0.001 0.000 0.232 74 L C 1.788 178.671 176.870 0.022 0.000 1.138 74 L CA 0.095 54.959 54.840 0.040 0.000 0.921 74 L CB -0.192 41.879 42.059 0.020 0.000 1.180 74 L HN 0.418 nan 8.230 nan 0.000 0.487 75 E N 1.018 121.225 120.200 0.012 0.000 2.171 75 E HA -0.226 4.123 4.350 -0.001 0.000 0.197 75 E C 1.679 178.293 176.600 0.023 0.000 0.997 75 E CA 1.183 57.585 56.400 0.003 0.000 0.810 75 E CB 0.314 30.014 29.700 0.000 0.000 0.738 75 E HN 0.297 nan 8.360 nan 0.000 0.467 76 K N 0.253 120.678 120.400 0.041 0.000 2.211 76 K HA -0.116 4.203 4.320 -0.001 0.000 0.203 76 K C 1.569 178.228 176.600 0.098 0.000 1.050 76 K CA 0.964 57.283 56.287 0.054 0.000 0.945 76 K CB -0.025 32.507 32.500 0.053 0.000 0.732 76 K HN 0.291 nan 8.250 nan 0.000 0.451 77 E N 0.144 120.434 120.200 0.150 0.000 2.474 77 E HA 0.108 4.458 4.350 -0.001 0.000 0.194 77 E C 0.192 177.033 176.600 0.402 0.000 1.041 77 E CA -0.198 56.381 56.400 0.298 0.000 0.874 77 E CB 0.155 30.082 29.700 0.379 0.000 0.914 77 E HN 0.225 nan 8.360 nan 0.000 0.498 78 M N 1.230 120.947 119.600 0.195 0.000 2.238 78 M HA 0.179 4.658 4.480 -0.001 0.000 0.347 78 M C 0.111 176.460 176.300 0.082 0.000 1.173 78 M CA 0.254 55.657 55.300 0.171 0.000 1.147 78 M CB 1.000 33.609 32.600 0.016 0.000 1.547 78 M HN -0.090 nan 8.290 nan 0.000 0.455 79 I N 3.460 124.055 120.570 0.041 0.000 2.287 79 I HA 0.202 4.371 4.170 -0.001 0.000 0.290 79 I C -0.562 175.436 176.117 -0.197 0.000 1.069 79 I CA -0.658 60.519 61.300 -0.206 0.000 1.237 79 I CB 0.400 38.154 38.000 -0.410 0.000 1.418 79 I HN 0.342 nan 8.210 nan 0.000 0.481 80 V N 7.084 126.831 119.914 -0.277 0.000 2.465 80 V HA 0.186 4.306 4.120 -0.001 0.000 0.279 80 V C -0.653 175.180 176.094 -0.435 0.000 1.045 80 V CA -0.433 61.711 62.300 -0.259 0.000 0.938 80 V CB 0.869 32.593 31.823 -0.165 0.000 0.986 80 V HN 0.425 nan 8.190 nan 0.000 0.467 81 Y N 3.447 123.653 120.300 -0.156 0.000 2.805 81 Y HA 0.371 4.920 4.550 -0.001 0.000 0.339 81 Y C 0.466 176.315 175.900 -0.086 0.000 1.012 81 Y CA -0.566 57.474 58.100 -0.100 0.000 1.262 81 Y CB 1.115 39.511 38.460 -0.107 0.000 1.100 81 Y HN 0.550 nan 8.280 nan 0.000 0.559 82 K N 1.963 122.368 120.400 0.008 0.000 2.350 82 K HA 0.633 4.952 4.320 -0.001 0.000 0.279 82 K C 0.033 176.655 176.600 0.035 0.000 1.027 82 K CA -0.274 56.017 56.287 0.007 0.000 0.969 82 K CB 0.653 33.140 32.500 -0.021 0.000 0.954 82 K HN 0.642 nan 8.250 nan 0.000 0.474 83 A N 5.705 128.547 122.820 0.036 0.000 2.371 83 A HA 0.262 4.581 4.320 -0.001 0.000 0.257 83 A C -1.860 175.740 177.584 0.026 0.000 1.089 83 A CA -1.472 50.592 52.037 0.044 0.000 0.794 83 A CB 0.263 19.294 19.000 0.052 0.000 1.029 83 A HN 0.715 nan 8.150 nan 0.000 0.488 84 P HA -0.150 nan 4.420 nan 0.000 0.214 84 P C 0.074 177.379 177.300 0.008 0.000 1.163 84 P CA 1.340 64.449 63.100 0.016 0.000 0.889 84 P CB 0.194 31.904 31.700 0.017 0.000 0.790 85 Q N 0.043 119.848 119.800 0.009 0.000 2.626 85 Q HA 0.134 4.474 4.340 -0.001 0.000 0.239 85 Q C -0.456 175.542 176.000 -0.004 0.000 1.101 85 Q CA -0.257 55.545 55.803 -0.000 0.000 0.918 85 Q CB 0.581 29.318 28.738 -0.001 0.000 1.151 85 Q HN 0.341 nan 8.270 nan 0.000 0.531 86 E N 2.798 122.994 120.200 -0.007 0.000 2.603 86 E HA -0.113 4.236 4.350 -0.001 0.000 0.242 86 E C 0.418 176.991 176.600 -0.046 0.000 1.083 86 E CA 0.426 56.819 56.400 -0.012 0.000 0.950 86 E CB 0.439 30.132 29.700 -0.011 0.000 0.952 86 E HN 0.188 nan 8.360 nan 0.000 0.498 87 K N 3.003 123.364 120.400 -0.064 0.000 2.348 87 K HA 0.114 4.434 4.320 -0.001 0.000 0.194 87 K C -0.006 176.345 176.600 -0.415 0.000 1.052 87 K CA 0.361 56.526 56.287 -0.205 0.000 1.004 87 K CB 0.589 32.988 32.500 -0.168 0.000 0.873 87 K HN 0.536 nan 8.250 nan 0.000 0.523 88 H N -0.880 118.197 119.070 0.013 0.000 3.012 88 H HA 0.331 4.886 4.556 -0.001 0.000 0.367 88 H C -1.186 174.141 175.328 -0.002 0.000 1.211 88 H CA -0.658 55.396 56.048 0.010 0.000 1.139 88 H CB 2.223 31.997 29.762 0.020 0.000 1.838 88 H HN -0.333 nan 8.280 nan 0.000 0.550 89 V N 4.364 124.362 119.914 0.140 0.000 2.483 89 V HA 0.365 4.485 4.120 -0.001 0.000 0.297 89 V C 0.209 176.315 176.094 0.021 0.000 1.027 89 V CA -0.674 61.655 62.300 0.048 0.000 0.855 89 V CB 1.719 33.553 31.823 0.019 0.000 0.995 89 V HN 0.568 nan 8.190 nan 0.000 0.424 90 I N 1.181 121.735 120.570 -0.027 0.000 2.646 90 I HA 0.784 4.954 4.170 -0.001 0.000 0.299 90 I C -0.348 175.714 176.117 -0.092 0.000 1.036 90 I CA -0.378 60.889 61.300 -0.054 0.000 1.074 90 I CB 2.638 40.596 38.000 -0.071 0.000 1.258 90 I HN 0.414 nan 8.210 nan 0.000 0.430 91 T N 4.701 119.208 114.554 -0.079 0.000 2.771 91 T HA 0.548 4.898 4.350 -0.001 0.000 0.281 91 T C -0.334 174.299 174.700 -0.111 0.000 0.982 91 T CA -0.399 61.626 62.100 -0.125 0.000 0.978 91 T CB 1.625 70.419 68.868 -0.124 0.000 0.930 91 T HN 0.423 nan 8.240 nan 0.000 0.447 92 V N 4.325 124.162 119.914 -0.128 0.000 2.409 92 V HA 0.441 4.560 4.120 -0.001 0.000 0.291 92 V C -0.710 175.397 176.094 0.022 0.000 1.020 92 V CA -0.951 61.361 62.300 0.019 0.000 0.848 92 V CB 1.057 32.949 31.823 0.114 0.000 0.990 92 V HN 0.801 nan 8.190 nan 0.000 0.430 93 F N 2.999 123.021 119.950 0.120 0.000 2.421 93 F HA 0.488 5.014 4.527 -0.001 0.000 0.358 93 F C 0.836 176.752 175.800 0.194 0.000 1.115 93 F CA 0.364 58.448 58.000 0.141 0.000 1.160 93 F CB 1.394 40.389 39.000 -0.009 0.000 1.123 93 F HN 0.458 nan 8.300 nan 0.000 0.508 94 T N 2.401 117.165 114.554 0.350 0.000 2.932 94 T HA 0.376 4.726 4.350 -0.001 0.000 0.289 94 T C -1.612 173.271 174.700 0.305 0.000 1.039 94 T CA -0.590 61.678 62.100 0.280 0.000 1.024 94 T CB 1.311 70.231 68.868 0.085 0.000 1.090 94 T HN 0.541 nan 8.240 nan 0.000 0.496 95 D N 1.936 122.480 120.400 0.240 0.000 2.863 95 D HA 0.238 4.878 4.640 -0.001 0.000 0.245 95 D C 1.346 177.714 176.300 0.113 0.000 1.211 95 D CA -0.722 53.402 54.000 0.208 0.000 0.888 95 D CB 1.151 42.094 40.800 0.239 0.000 1.483 95 D HN 0.602 nan 8.370 nan 0.000 0.533 96 I N 1.036 121.636 120.570 0.050 0.000 3.001 96 I HA -0.011 4.158 4.170 -0.001 0.000 0.268 96 I C 1.169 177.368 176.117 0.136 0.000 1.267 96 I CA 0.916 62.180 61.300 -0.060 0.000 1.472 96 I CB -0.361 37.560 38.000 -0.132 0.000 1.089 96 I HN 0.294 nan 8.210 nan 0.000 0.468 97 T N -2.140 112.489 114.554 0.126 0.000 3.223 97 T HA 0.242 4.592 4.350 -0.001 0.000 0.259 97 T C 0.254 175.018 174.700 0.106 0.000 1.015 97 T CA -0.471 61.696 62.100 0.111 0.000 0.908 97 T CB -0.899 68.004 68.868 0.058 0.000 1.054 97 T HN 0.432 nan 8.240 nan 0.000 0.567 98 C N 1.658 121.062 119.300 0.173 0.000 2.271 98 C HA 0.784 5.244 4.460 -0.001 0.000 0.323 98 C C 2.155 177.236 174.990 0.151 0.000 1.245 98 C CA -0.239 58.868 59.018 0.149 0.000 1.548 98 C CB -0.455 27.400 27.740 0.191 0.000 2.214 98 C HN 0.658 nan 8.230 nan 0.000 0.477 99 G N 3.245 112.005 108.800 -0.066 0.000 2.475 99 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.220 99 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.220 99 G C 0.885 175.646 174.900 -0.232 0.000 1.125 99 G CA 1.259 46.215 45.100 -0.240 0.000 0.755 99 G HN 0.867 nan 8.290 nan 0.000 0.565 100 Y N 0.927 121.247 120.300 0.032 0.000 2.395 100 Y HA 0.093 4.643 4.550 -0.001 0.000 0.293 100 Y C 3.127 179.046 175.900 0.032 0.000 1.123 100 Y CA 0.800 58.874 58.100 -0.043 0.000 1.227 100 Y CB -0.132 38.324 38.460 -0.006 0.000 1.012 100 Y HN 0.148 nan 8.280 nan 0.000 0.552 101 S N -1.203 114.640 115.700 0.239 0.000 2.383 101 S HA -0.157 4.313 4.470 -0.001 0.000 0.227 101 S C 1.759 176.456 174.600 0.162 0.000 1.026 101 S CA 0.872 59.197 58.200 0.209 0.000 0.981 101 S CB -0.295 62.997 63.200 0.154 0.000 0.818 101 S HN 0.555 nan 8.310 nan 0.000 0.472 102 H N 0.997 120.104 119.070 0.061 0.000 2.326 102 H HA 0.005 4.560 4.556 -0.001 0.000 0.301 102 H C 2.370 177.741 175.328 0.071 0.000 1.081 102 H CA 1.356 57.432 56.048 0.048 0.000 1.334 102 H CB -0.131 29.610 29.762 -0.036 0.000 1.385 102 H HN 0.302 nan 8.280 nan 0.000 0.504 103 K N 1.054 121.520 120.400 0.110 0.000 2.063 103 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 103 K C 2.366 179.031 176.600 0.109 0.000 1.048 103 K CA 1.002 57.283 56.287 -0.011 0.000 0.928 103 K CB -0.215 32.119 32.500 -0.276 0.000 0.713 103 K HN 0.153 nan 8.250 nan 0.000 0.442 104 L N 0.221 121.568 121.223 0.205 0.000 2.017 104 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 104 L C 2.487 179.630 176.870 0.455 0.000 1.073 104 L CA 1.881 57.019 54.840 0.498 0.000 0.745 104 L CB -0.388 41.958 42.059 0.479 0.000 0.894 104 L HN 0.346 nan 8.230 nan 0.000 0.432 105 H N -0.366 118.862 119.070 0.264 0.000 2.423 105 H HA -0.182 4.374 4.556 -0.001 0.000 0.297 105 H C 2.012 177.434 175.328 0.156 0.000 1.075 105 H CA 1.696 57.875 56.048 0.217 0.000 1.342 105 H CB 0.199 30.082 29.762 0.202 0.000 1.395 105 H HN 0.301 nan 8.280 nan 0.000 0.530 106 E N 0.142 120.429 120.200 0.144 0.000 2.265 106 E HA -0.117 4.233 4.350 -0.001 0.000 0.196 106 E C 1.099 177.720 176.600 0.036 0.000 0.996 106 E CA 0.925 57.364 56.400 0.064 0.000 0.832 106 E CB 0.100 29.857 29.700 0.095 0.000 0.756 106 E HN 0.636 nan 8.360 nan 0.000 0.491 107 Q N -1.030 118.838 119.800 0.114 0.000 2.188 107 Q HA 0.150 4.490 4.340 -0.001 0.000 0.212 107 Q C 1.145 177.219 176.000 0.122 0.000 0.846 107 Q CA -0.318 55.531 55.803 0.076 0.000 0.989 107 Q CB 0.305 29.076 28.738 0.055 0.000 1.114 107 Q HN 0.186 nan 8.270 nan 0.000 0.488 108 M N 1.310 120.964 119.600 0.090 0.000 2.082 108 M HA -0.192 4.288 4.480 -0.001 0.000 0.258 108 M C 1.971 178.320 176.300 0.081 0.000 1.069 108 M CA 2.070 57.425 55.300 0.091 0.000 1.102 108 M CB -0.456 31.954 32.600 -0.316 0.000 1.336 108 M HN 0.301 nan 8.290 nan 0.000 0.404 109 A N -0.251 122.571 122.820 0.004 0.000 1.948 109 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 109 A C 1.855 179.442 177.584 0.006 0.000 1.177 109 A CA 2.294 54.339 52.037 0.012 0.000 0.636 109 A CB -1.137 17.862 19.000 -0.002 0.000 0.815 109 A HN 0.619 nan 8.150 nan 0.000 0.449 110 D N -1.735 118.638 120.400 -0.046 0.000 2.183 110 D HA -0.068 4.572 4.640 -0.001 0.000 0.203 110 D C 1.609 177.833 176.300 -0.127 0.000 0.969 110 D CA 1.062 54.993 54.000 -0.115 0.000 0.842 110 D CB -0.374 40.303 40.800 -0.206 0.000 0.957 110 D HN 0.612 nan 8.370 nan 0.000 0.484 111 Y N 1.494 121.799 120.300 0.008 0.000 2.163 111 Y HA -0.074 4.476 4.550 -0.001 0.000 0.288 111 Y C 2.153 178.062 175.900 0.015 0.000 1.136 111 Y CA 0.999 59.105 58.100 0.011 0.000 1.147 111 Y CB -0.715 37.745 38.460 -0.001 0.000 0.987 111 Y HN 0.014 nan 8.280 nan 0.000 0.509 112 N N -0.262 118.542 118.700 0.173 0.000 2.104 112 N HA -0.207 4.532 4.740 -0.001 0.000 0.190 112 N C 1.936 177.487 175.510 0.069 0.000 1.024 112 N CA 0.888 54.002 53.050 0.106 0.000 0.853 112 N CB -0.325 38.216 38.487 0.090 0.000 1.008 112 N HN 0.327 nan 8.380 nan 0.000 0.424 113 A N 0.801 123.649 122.820 0.045 0.000 2.070 113 A HA -0.047 4.273 4.320 -0.001 0.000 0.220 113 A C 1.724 179.325 177.584 0.028 0.000 1.159 113 A CA 0.961 53.013 52.037 0.025 0.000 0.656 113 A CB -0.314 18.689 19.000 0.006 0.000 0.800 113 A HN 0.238 nan 8.150 nan 0.000 0.453 114 L N -1.347 119.903 121.223 0.044 0.000 2.700 114 L HA 0.262 4.601 4.340 -0.001 0.000 0.234 114 L C 1.448 178.367 176.870 0.082 0.000 1.156 114 L CA 0.404 55.277 54.840 0.055 0.000 0.946 114 L CB -0.085 42.006 42.059 0.054 0.000 1.216 114 L HN 0.535 nan 8.230 nan 0.000 0.493 115 G N 1.119 109.963 108.800 0.072 0.000 2.136 115 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.242 115 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.242 115 G C 0.118 175.079 174.900 0.102 0.000 0.989 115 G CA -0.171 44.967 45.100 0.064 0.000 0.682 115 G HN 0.326 nan 8.290 nan 0.000 0.522 116 I N 1.695 122.347 120.570 0.137 0.000 2.312 116 I HA 0.335 4.504 4.170 -0.001 0.000 0.290 116 I C 0.415 176.588 176.117 0.093 0.000 1.008 116 I CA -0.436 60.956 61.300 0.153 0.000 1.226 116 I CB 1.576 39.694 38.000 0.196 0.000 1.371 116 I HN -0.020 nan 8.210 nan 0.000 0.468 117 T N 6.086 120.672 114.554 0.054 0.000 2.799 117 T HA 0.433 4.782 4.350 -0.001 0.000 0.286 117 T C -0.090 174.577 174.700 -0.056 0.000 0.973 117 T CA -0.357 61.748 62.100 0.008 0.000 1.035 117 T CB 1.440 70.309 68.868 0.001 0.000 0.932 117 T HN 0.190 nan 8.240 nan 0.000 0.469 118 V N 5.217 125.063 119.914 -0.112 0.000 2.459 118 V HA 0.527 4.647 4.120 -0.001 0.000 0.295 118 V C 0.000 175.920 176.094 -0.290 0.000 1.029 118 V CA -0.968 61.173 62.300 -0.264 0.000 0.874 118 V CB 1.602 33.146 31.823 -0.464 0.000 0.985 118 V HN 0.747 nan 8.190 nan 0.000 0.438 119 R N 3.706 124.037 120.500 -0.282 0.000 2.393 119 R HA 0.557 4.897 4.340 -0.001 0.000 0.315 119 R C -1.658 174.527 176.300 -0.192 0.000 0.952 119 R CA -0.681 55.294 56.100 -0.209 0.000 0.842 119 R CB 1.578 31.800 30.300 -0.130 0.000 1.163 119 R HN 0.567 nan 8.270 nan 0.000 0.450 120 Y N 2.490 122.751 120.300 -0.064 0.000 2.310 120 Y HA 0.430 4.980 4.550 -0.001 0.000 0.326 120 Y C 0.318 176.269 175.900 0.086 0.000 1.151 120 Y CA -0.628 57.455 58.100 -0.029 0.000 1.195 120 Y CB 1.130 39.532 38.460 -0.097 0.000 1.210 120 Y HN 0.321 nan 8.280 nan 0.000 0.483 121 L N 2.297 123.576 121.223 0.093 0.000 2.401 121 L HA 0.734 5.073 4.340 -0.001 0.000 0.266 121 L C -0.397 176.414 176.870 -0.098 0.000 0.991 121 L CA -1.287 53.380 54.840 -0.288 0.000 0.818 121 L CB 1.986 43.559 42.059 -0.811 0.000 1.321 121 L HN 0.730 nan 8.230 nan 0.000 0.413 122 A N 2.449 125.109 122.820 -0.267 0.000 2.371 122 A HA 0.538 4.858 4.320 -0.001 0.000 0.257 122 A C -0.992 176.781 177.584 0.314 0.000 1.089 122 A CA 0.140 52.117 52.037 -0.100 0.000 0.794 122 A CB 0.223 18.899 19.000 -0.540 0.000 1.029 122 A HN 0.572 nan 8.150 nan 0.000 0.488 123 F N 3.796 123.882 119.950 0.225 0.000 3.167 123 F HA 0.335 4.862 4.527 -0.000 0.000 0.389 123 F C -2.535 173.418 175.800 0.256 0.000 1.233 123 F CA -1.680 56.518 58.000 0.329 0.000 1.238 123 F CB 2.070 41.291 39.000 0.369 0.000 1.971 123 F HN 0.379 nan 8.300 nan 0.000 0.651 124 P HA 0.080 nan 4.420 nan 0.000 0.273 124 P C 0.440 177.743 177.300 0.005 0.000 1.319 124 P CA -0.141 62.961 63.100 0.003 0.000 0.885 124 P CB 0.517 32.144 31.700 -0.122 0.000 1.015 125 R N 3.351 123.982 120.500 0.219 0.000 2.211 125 R HA -0.181 4.159 4.340 -0.001 0.000 0.240 125 R C 1.214 177.598 176.300 0.140 0.000 1.144 125 R CA 1.398 57.671 56.100 0.287 0.000 0.992 125 R CB -0.757 29.725 30.300 0.304 0.000 0.869 125 R HN 0.361 nan 8.270 nan 0.000 0.462 126 Q N 0.652 120.484 119.800 0.053 0.000 2.444 126 Q HA 0.160 4.499 4.340 -0.001 0.000 0.206 126 Q C 0.269 176.227 176.000 -0.069 0.000 0.948 126 Q CA 0.431 56.237 55.803 0.005 0.000 0.946 126 Q CB 0.738 29.475 28.738 -0.001 0.000 1.027 126 Q HN 0.614 nan 8.270 nan 0.000 0.513 127 G N -0.351 108.345 108.800 -0.174 0.000 2.603 127 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.686 127 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.686 127 G C -0.265 174.359 174.900 -0.460 0.000 1.286 127 G CA -0.864 44.022 45.100 -0.357 0.000 0.871 127 G HN 0.141 nan 8.290 nan 0.000 0.568 128 L N -0.467 120.430 121.223 -0.544 0.000 2.650 128 L HA 0.215 4.555 4.340 -0.001 0.000 0.235 128 L C 1.571 178.301 176.870 -0.233 0.000 1.149 128 L CA 0.957 55.546 54.840 -0.419 0.000 0.887 128 L CB 0.006 41.815 42.059 -0.416 0.000 1.021 128 L HN 0.574 nan 8.230 nan 0.000 0.441 129 D N -1.568 118.722 120.400 -0.183 0.000 2.500 129 D HA 0.025 4.664 4.640 -0.001 0.000 0.217 129 D C 1.027 177.271 176.300 -0.093 0.000 1.159 129 D CA 0.032 53.961 54.000 -0.118 0.000 0.828 129 D CB 0.624 41.367 40.800 -0.094 0.000 1.039 129 D HN 0.142 nan 8.370 nan 0.000 0.512 130 S N -0.537 115.101 115.700 -0.104 0.000 2.608 130 S HA 0.092 4.561 4.470 -0.001 0.000 0.261 130 S C 0.969 175.534 174.600 -0.057 0.000 1.314 130 S CA -0.489 57.668 58.200 -0.071 0.000 0.992 130 S CB 1.066 64.225 63.200 -0.069 0.000 0.935 130 S HN -0.066 nan 8.310 nan 0.000 0.564 131 D N 0.889 121.266 120.400 -0.037 0.000 2.224 131 D HA 0.018 4.658 4.640 -0.001 0.000 0.205 131 D C 2.180 178.467 176.300 -0.021 0.000 0.965 131 D CA 1.373 55.357 54.000 -0.027 0.000 0.852 131 D CB -0.818 39.971 40.800 -0.018 0.000 0.947 131 D HN 0.672 nan 8.370 nan 0.000 0.494 132 A N 1.391 124.199 122.820 -0.020 0.000 1.908 132 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 132 A C 2.139 179.716 177.584 -0.012 0.000 1.181 132 A CA 1.640 53.675 52.037 -0.004 0.000 0.627 132 A CB -0.459 18.543 19.000 0.004 0.000 0.818 132 A HN 0.136 nan 8.150 nan 0.000 0.445 133 E N 0.413 120.580 120.200 -0.056 0.000 2.072 133 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 133 E C 1.904 178.477 176.600 -0.046 0.000 0.985 133 E CA 1.508 57.859 56.400 -0.082 0.000 0.801 133 E CB -0.180 29.429 29.700 -0.153 0.000 0.750 133 E HN 0.697 nan 8.360 nan 0.000 0.452 134 K N 0.412 120.790 120.400 -0.037 0.000 2.002 134 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 134 K C 2.244 178.851 176.600 0.012 0.000 1.048 134 K CA 1.241 57.517 56.287 -0.018 0.000 0.930 134 K CB -0.151 32.337 32.500 -0.021 0.000 0.714 134 K HN 0.073 nan 8.250 nan 0.000 0.438 135 E N 0.922 121.131 120.200 0.015 0.000 2.049 135 E HA -0.202 4.148 4.350 -0.001 0.000 0.198 135 E C 2.079 178.728 176.600 0.083 0.000 1.007 135 E CA 1.509 57.927 56.400 0.030 0.000 0.809 135 E CB -0.167 29.540 29.700 0.013 0.000 0.749 135 E HN 0.368 nan 8.360 nan 0.000 0.450 136 M N 0.442 120.113 119.600 0.119 0.000 2.213 136 M HA -0.169 4.310 4.480 -0.001 0.000 0.263 136 M C 2.275 178.768 176.300 0.323 0.000 1.062 136 M CA 1.166 56.636 55.300 0.283 0.000 1.105 136 M CB -0.299 32.453 32.600 0.254 0.000 1.385 136 M HN -0.097 nan 8.290 nan 0.000 0.417 137 K N 1.385 121.869 120.400 0.139 0.000 2.026 137 K HA -0.074 4.245 4.320 -0.001 0.000 0.208 137 K C 1.838 178.533 176.600 0.159 0.000 1.048 137 K CA 2.028 58.381 56.287 0.109 0.000 0.929 137 K CB -0.654 31.858 32.500 0.020 0.000 0.713 137 K HN 0.212 nan 8.250 nan 0.000 0.439 138 A N 0.835 123.721 122.820 0.111 0.000 1.917 138 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 138 A C 2.341 179.989 177.584 0.107 0.000 1.182 138 A CA 1.939 54.027 52.037 0.086 0.000 0.633 138 A CB -0.752 18.278 19.000 0.049 0.000 0.819 138 A HN 0.392 nan 8.150 nan 0.000 0.448 139 I N -2.156 118.502 120.570 0.148 0.000 2.142 139 I HA -0.261 3.908 4.170 -0.001 0.000 0.240 139 I C 2.338 178.506 176.117 0.085 0.000 1.078 139 I CA 1.061 62.420 61.300 0.098 0.000 1.343 139 I CB -0.352 37.709 38.000 0.102 0.000 1.046 139 I HN 0.533 nan 8.210 nan 0.000 0.405 140 W N 0.081 121.430 121.300 0.081 0.000 2.848 140 W HA -0.115 4.544 4.660 -0.001 0.000 0.241 140 W C 1.836 178.384 176.519 0.048 0.000 1.289 140 W CA 0.524 57.918 57.345 0.081 0.000 1.396 140 W CB -0.071 29.442 29.460 0.088 0.000 1.138 140 W HN 0.298 nan 8.180 nan 0.000 0.677 141 c N -1.024 117.686 118.600 0.184 0.000 3.065 141 c HA 0.413 4.982 4.570 -0.001 0.000 0.285 141 c C 1.564 175.689 174.090 0.059 0.000 1.257 141 c CA -0.286 56.110 56.329 0.111 0.000 1.691 141 c CB -1.320 41.243 42.510 0.088 0.000 2.089 141 c HN 0.075 nan 8.230 nan 0.000 0.630 142 A N 1.151 123.994 122.820 0.038 0.000 2.406 142 A HA 0.269 4.588 4.320 -0.001 0.000 0.243 142 A C 1.462 179.047 177.584 0.002 0.000 1.082 142 A CA 0.258 52.303 52.037 0.013 0.000 0.786 142 A CB 0.313 19.313 19.000 -0.001 0.000 1.029 142 A HN 0.392 nan 8.150 nan 0.000 0.495 143 K N 0.176 120.577 120.400 0.000 0.000 2.026 143 K HA -0.122 4.197 4.320 -0.001 0.000 0.208 143 K C 0.207 176.796 176.600 -0.019 0.000 1.048 143 K CA 2.046 58.331 56.287 -0.004 0.000 0.929 143 K CB 0.064 32.563 32.500 -0.002 0.000 0.713 143 K HN 0.664 nan 8.250 nan 0.000 0.439 144 D N 0.397 120.784 120.400 -0.022 0.000 2.493 144 D HA 0.131 4.771 4.640 -0.001 0.000 0.235 144 D C -0.021 176.249 176.300 -0.051 0.000 1.117 144 D CA -0.074 53.905 54.000 -0.035 0.000 0.930 144 D CB 0.520 41.310 40.800 -0.017 0.000 1.010 144 D HN 0.145 nan 8.370 nan 0.000 0.514 145 K N 1.541 121.883 120.400 -0.097 0.000 2.074 145 K HA -0.197 4.123 4.320 -0.001 0.000 0.209 145 K C 1.310 177.842 176.600 -0.113 0.000 1.048 145 K CA 1.362 57.551 56.287 -0.163 0.000 0.926 145 K CB 0.112 32.437 32.500 -0.293 0.000 0.713 145 K HN 0.272 nan 8.250 nan 0.000 0.444 146 N N 0.882 119.507 118.700 -0.124 0.000 2.104 146 N HA -0.179 4.560 4.740 -0.001 0.000 0.190 146 N C 1.596 177.207 175.510 0.168 0.000 1.024 146 N CA 1.287 54.315 53.050 -0.037 0.000 0.853 146 N CB -0.054 38.297 38.487 -0.226 0.000 1.008 146 N HN 0.162 nan 8.380 nan 0.000 0.424 147 K N 0.284 120.733 120.400 0.082 0.000 2.103 147 K HA 0.079 4.398 4.320 -0.001 0.000 0.204 147 K C 1.885 178.533 176.600 0.081 0.000 1.052 147 K CA 0.945 57.291 56.287 0.098 0.000 0.945 147 K CB -0.060 32.471 32.500 0.051 0.000 0.722 147 K HN 0.162 nan 8.250 nan 0.000 0.443 148 A N 0.595 123.442 122.820 0.045 0.000 1.898 148 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 148 A C 1.962 179.545 177.584 -0.002 0.000 1.181 148 A CA 1.143 53.187 52.037 0.012 0.000 0.620 148 A CB -0.756 18.238 19.000 -0.009 0.000 0.819 148 A HN 0.475 nan 8.150 nan 0.000 0.442 149 F N 1.174 121.062 119.950 -0.104 0.000 2.134 149 F HA -0.187 4.340 4.527 -0.001 0.000 0.299 149 F C 1.848 177.577 175.800 -0.118 0.000 1.097 149 F CA 2.086 59.986 58.000 -0.166 0.000 1.264 149 F CB -0.091 38.793 39.000 -0.192 0.000 1.001 149 F HN 0.235 nan 8.300 nan 0.000 0.479 150 D N 0.379 120.903 120.400 0.207 0.000 2.097 150 D HA -0.183 4.456 4.640 -0.001 0.000 0.195 150 D C 1.895 178.216 176.300 0.036 0.000 0.989 150 D CA 1.625 55.752 54.000 0.212 0.000 0.827 150 D CB -0.622 40.353 40.800 0.292 0.000 0.966 150 D HN 0.323 nan 8.370 nan 0.000 0.456 151 D N 0.376 120.784 120.400 0.014 0.000 2.092 151 D HA -0.111 4.528 4.640 -0.001 0.000 0.193 151 D C 2.390 178.651 176.300 -0.065 0.000 0.994 151 D CA 0.615 54.608 54.000 -0.012 0.000 0.828 151 D CB -0.531 40.267 40.800 -0.004 0.000 0.963 151 D HN 0.073 nan 8.370 nan 0.000 0.450 152 V N 1.437 121.270 119.914 -0.135 0.000 2.287 152 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 152 V C 2.554 178.530 176.094 -0.197 0.000 1.053 152 V CA 1.344 63.542 62.300 -0.170 0.000 1.027 152 V CB -0.408 31.272 31.823 -0.239 0.000 0.646 152 V HN 0.208 nan 8.190 nan 0.000 0.447 153 M N -0.185 119.195 119.600 -0.366 0.000 2.202 153 M HA -0.126 4.354 4.480 -0.001 0.000 0.262 153 M C 2.161 178.457 176.300 -0.007 0.000 1.063 153 M CA 2.084 57.178 55.300 -0.344 0.000 1.097 153 M CB -1.251 31.041 32.600 -0.513 0.000 1.382 153 M HN 0.444 nan 8.290 nan 0.000 0.413 154 A N -1.217 121.600 122.820 -0.004 0.000 2.208 154 A HA 0.373 4.693 4.320 -0.001 0.000 0.209 154 A C 1.767 179.368 177.584 0.029 0.000 1.161 154 A CA 1.195 53.258 52.037 0.042 0.000 0.782 154 A CB -0.493 18.531 19.000 0.040 0.000 0.816 154 A HN 0.625 nan 8.150 nan 0.000 0.477 155 G N -1.202 107.608 108.800 0.017 0.000 2.218 155 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 155 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 155 G C 0.200 175.095 174.900 -0.007 0.000 0.994 155 G CA 0.166 45.270 45.100 0.006 0.000 0.637 155 G HN 0.492 nan 8.290 nan 0.000 0.505 156 K N 1.757 122.150 120.400 -0.011 0.000 2.237 156 K HA 0.648 4.968 4.320 -0.001 0.000 0.270 156 K C 0.711 177.299 176.600 -0.020 0.000 1.015 156 K CA 0.075 56.355 56.287 -0.012 0.000 0.949 156 K CB 1.103 33.599 32.500 -0.006 0.000 0.976 156 K HN 0.187 nan 8.250 nan 0.000 0.472 157 S N 0.338 116.029 115.700 -0.015 0.000 2.645 157 S HA 0.390 4.859 4.470 -0.001 0.000 0.266 157 S C -0.657 173.935 174.600 -0.014 0.000 1.258 157 S CA -0.927 57.264 58.200 -0.016 0.000 0.990 157 S CB 1.281 64.475 63.200 -0.010 0.000 0.967 157 S HN 0.366 nan 8.310 nan 0.000 0.556 158 V N 0.422 120.328 119.914 -0.012 0.000 2.962 158 V HA 0.774 4.894 4.120 -0.001 0.000 0.313 158 V C -0.704 175.390 176.094 0.001 0.000 1.099 158 V CA -0.986 61.310 62.300 -0.006 0.000 0.971 158 V CB 1.786 33.604 31.823 -0.009 0.000 1.028 158 V HN 1.012 nan 8.190 nan 0.000 0.430 159 A N 6.062 128.884 122.820 0.004 0.000 2.396 159 A HA 0.615 4.935 4.320 -0.001 0.000 0.279 159 A C -2.378 175.213 177.584 0.012 0.000 1.165 159 A CA -1.167 50.874 52.037 0.006 0.000 0.824 159 A CB -0.223 18.781 19.000 0.007 0.000 1.100 159 A HN 0.732 nan 8.150 nan 0.000 0.516 160 P HA 0.196 nan 4.420 nan 0.000 0.257 160 P C -0.005 177.305 177.300 0.017 0.000 1.359 160 P CA 0.610 63.718 63.100 0.015 0.000 1.239 160 P CB 0.159 31.864 31.700 0.008 0.000 1.549 161 A N 3.043 125.878 122.820 0.026 0.000 2.286 161 A HA 0.613 4.933 4.320 -0.001 0.000 0.286 161 A C 0.266 177.868 177.584 0.029 0.000 1.097 161 A CA -0.278 51.775 52.037 0.026 0.000 0.821 161 A CB 0.535 19.554 19.000 0.032 0.000 1.076 161 A HN 0.430 nan 8.150 nan 0.000 0.490 162 S N -0.501 115.214 115.700 0.024 0.000 2.519 162 S HA 0.671 5.141 4.470 -0.001 0.000 0.309 162 S C -0.243 174.373 174.600 0.026 0.000 1.100 162 S CA -0.158 58.055 58.200 0.021 0.000 1.059 162 S CB 0.289 63.496 63.200 0.012 0.000 1.008 162 S HN 1.801 nan 8.310 nan 0.000 0.478 163 c N 0.086 118.704 118.600 0.030 0.000 3.292 163 c HA 0.598 5.168 4.570 -0.001 0.000 0.369 163 c C 0.772 174.877 174.090 0.026 0.000 1.664 163 c CA -0.603 55.746 56.329 0.034 0.000 1.204 163 c CB 0.668 43.211 42.510 0.054 0.000 1.978 163 c HN 0.787 nan 8.230 nan 0.000 0.435 164 D N 0.186 120.605 120.400 0.032 0.000 2.363 164 D HA 0.043 4.683 4.640 -0.001 0.000 0.226 164 D C 0.338 176.650 176.300 0.020 0.000 1.020 164 D CA 0.719 54.733 54.000 0.024 0.000 0.892 164 D CB 0.299 41.116 40.800 0.029 0.000 0.900 164 D HN 0.418 nan 8.370 nan 0.000 0.531 165 V N 2.287 122.220 119.914 0.031 0.000 2.455 165 V HA 0.052 4.172 4.120 -0.001 0.000 0.273 165 V C -0.001 176.036 176.094 -0.096 0.000 1.045 165 V CA -0.182 62.118 62.300 -0.000 0.000 0.976 165 V CB 1.438 33.311 31.823 0.085 0.000 0.993 165 V HN -0.017 nan 8.190 nan 0.000 0.475 166 D N 5.604 125.908 120.400 -0.160 0.000 2.427 166 D HA 0.269 4.909 4.640 -0.001 0.000 0.226 166 D C 0.998 177.070 176.300 -0.379 0.000 1.076 166 D CA -0.520 53.364 54.000 -0.193 0.000 0.849 166 D CB 1.851 42.587 40.800 -0.107 0.000 1.052 166 D HN 0.238 nan 8.370 nan 0.000 0.515 167 I N 1.609 121.930 120.570 -0.415 0.000 2.530 167 I HA -0.247 3.922 4.170 -0.001 0.000 0.257 167 I C 2.364 178.317 176.117 -0.272 0.000 1.179 167 I CA 0.859 61.849 61.300 -0.516 0.000 1.440 167 I CB -1.054 36.746 38.000 -0.334 0.000 1.087 167 I HN 0.320 nan 8.210 nan 0.000 0.440 168 A N 0.645 123.358 122.820 -0.178 0.000 1.972 168 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 168 A C 1.950 179.552 177.584 0.029 0.000 1.169 168 A CA 1.827 53.829 52.037 -0.059 0.000 0.635 168 A CB -0.502 18.459 19.000 -0.063 0.000 0.810 168 A HN 0.330 nan 8.150 nan 0.000 0.446 169 D N -0.860 119.531 120.400 -0.016 0.000 2.117 169 D HA -0.093 4.547 4.640 -0.001 0.000 0.198 169 D C 1.701 178.134 176.300 0.223 0.000 0.982 169 D CA 1.391 55.441 54.000 0.083 0.000 0.828 169 D CB -0.546 40.300 40.800 0.078 0.000 0.967 169 D HN 0.748 nan 8.370 nan 0.000 0.464 170 H N -1.365 117.738 119.070 0.055 0.000 2.326 170 H HA -0.136 4.419 4.556 -0.001 0.000 0.301 170 H C 1.826 177.341 175.328 0.310 0.000 1.081 170 H CA 0.878 57.014 56.048 0.147 0.000 1.334 170 H CB -0.033 29.718 29.762 -0.019 0.000 1.385 170 H HN 0.133 nan 8.280 nan 0.000 0.504 171 Y N 1.570 121.967 120.300 0.163 0.000 2.128 171 Y HA -0.263 4.287 4.550 -0.001 0.000 0.284 171 Y C 2.634 178.581 175.900 0.079 0.000 1.154 171 Y CA 1.193 59.282 58.100 -0.019 0.000 1.149 171 Y CB -0.483 37.836 38.460 -0.235 0.000 0.976 171 Y HN 0.165 nan 8.280 nan 0.000 0.505 172 A N -0.365 122.529 122.820 0.123 0.000 1.930 172 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 172 A C 2.153 179.751 177.584 0.024 0.000 1.175 172 A CA 1.629 53.688 52.037 0.037 0.000 0.627 172 A CB -1.150 17.893 19.000 0.072 0.000 0.815 172 A HN 0.523 nan 8.150 nan 0.000 0.443 173 L N 0.211 121.499 121.223 0.109 0.000 2.056 173 L HA 0.019 4.358 4.340 -0.001 0.000 0.207 173 L C 2.327 179.192 176.870 -0.008 0.000 1.078 173 L CA 2.310 57.215 54.840 0.107 0.000 0.749 173 L CB -1.202 40.993 42.059 0.227 0.000 0.901 173 L HN 0.280 nan 8.230 nan 0.000 0.433 174 G N -0.768 107.982 108.800 -0.083 0.000 2.459 174 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 174 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 174 G C 1.530 176.200 174.900 -0.384 0.000 1.183 174 G CA 1.230 45.943 45.100 -0.645 0.000 0.776 174 G HN 0.331 nan 8.290 nan 0.000 0.552 175 V N 0.592 120.401 119.914 -0.175 0.000 2.469 175 V HA -0.253 3.867 4.120 -0.001 0.000 0.251 175 V C 2.875 178.886 176.094 -0.139 0.000 1.064 175 V CA 2.245 64.444 62.300 -0.169 0.000 1.066 175 V CB -0.592 31.118 31.823 -0.189 0.000 0.667 175 V HN 0.442 nan 8.190 nan 0.000 0.461 176 Q N -0.520 119.212 119.800 -0.114 0.000 2.119 176 Q HA -0.083 4.257 4.340 -0.001 0.000 0.201 176 Q C 2.070 178.015 176.000 -0.091 0.000 0.972 176 Q CA 1.276 57.030 55.803 -0.082 0.000 0.847 176 Q CB -0.148 28.560 28.738 -0.051 0.000 0.903 176 Q HN 0.537 nan 8.270 nan 0.000 0.433 177 L N -0.914 120.229 121.223 -0.133 0.000 2.599 177 L HA 0.106 4.446 4.340 -0.001 0.000 0.230 177 L C 0.963 177.744 176.870 -0.148 0.000 1.141 177 L CA 0.430 55.194 54.840 -0.126 0.000 0.877 177 L CB 0.076 42.052 42.059 -0.139 0.000 1.009 177 L HN 0.442 nan 8.230 nan 0.000 0.447 178 G N -0.155 108.544 108.800 -0.168 0.000 2.131 178 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.223 178 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.223 178 G C 0.122 174.889 174.900 -0.221 0.000 0.990 178 G CA -0.130 44.883 45.100 -0.146 0.000 0.671 178 G HN 0.061 nan 8.290 nan 0.000 0.521 179 V N 1.507 121.193 119.914 -0.381 0.000 2.508 179 V HA 0.504 4.624 4.120 -0.001 0.000 0.281 179 V C 1.405 177.242 176.094 -0.428 0.000 1.041 179 V CA 1.100 63.055 62.300 -0.574 0.000 1.016 179 V CB 1.349 32.468 31.823 -1.174 0.000 0.984 179 V HN 0.891 nan 8.190 nan 0.000 0.478 180 S N 2.624 118.150 115.700 -0.289 0.000 2.818 180 S HA 0.373 4.843 4.470 -0.001 0.000 0.251 180 S C 0.708 175.305 174.600 -0.006 0.000 1.083 180 S CA 0.306 58.462 58.200 -0.074 0.000 0.871 180 S CB 0.620 63.800 63.200 -0.033 0.000 0.831 180 S HN 0.912 nan 8.310 nan 0.000 0.470 181 G N 1.295 110.044 108.800 -0.086 0.000 2.685 181 G HA2 0.623 4.582 3.960 -0.001 0.000 0.298 181 G HA3 0.623 4.582 3.960 -0.001 0.000 0.298 181 G C -0.972 173.910 174.900 -0.030 0.000 1.277 181 G CA -0.295 44.811 45.100 0.010 0.000 0.986 181 G HN 0.514 nan 8.290 nan 0.000 0.487 182 T N -0.812 113.796 114.554 0.091 0.000 2.907 182 T HA 0.791 5.140 4.350 -0.001 0.000 0.292 182 T C -2.811 171.989 174.700 0.167 0.000 1.043 182 T CA -1.543 60.635 62.100 0.130 0.000 1.003 182 T CB 2.559 71.568 68.868 0.235 0.000 1.084 182 T HN 0.484 nan 8.240 nan 0.000 0.483 183 P HA 0.636 nan 4.420 nan 0.000 0.281 183 P C -1.404 175.956 177.300 0.101 0.000 1.264 183 P CA -0.701 62.507 63.100 0.179 0.000 0.824 183 P CB 1.222 33.063 31.700 0.235 0.000 1.092 184 A N 1.362 124.245 122.820 0.105 0.000 2.374 184 A HA 0.571 4.891 4.320 -0.001 0.000 0.305 184 A C -0.778 176.882 177.584 0.126 0.000 1.053 184 A CA -0.666 51.398 52.037 0.044 0.000 0.726 184 A CB 1.267 20.210 19.000 -0.095 0.000 1.229 184 A HN 0.280 nan 8.150 nan 0.000 0.431 185 V N 2.431 122.375 119.914 0.050 0.000 2.427 185 V HA 0.483 4.602 4.120 -0.001 0.000 0.286 185 V C -0.189 175.938 176.094 0.056 0.000 1.034 185 V CA -0.479 61.846 62.300 0.042 0.000 0.893 185 V CB 1.471 33.278 31.823 -0.027 0.000 0.982 185 V HN 0.629 nan 8.190 nan 0.000 0.452 186 V N 6.123 126.083 119.914 0.076 0.000 2.417 186 V HA 0.452 4.571 4.120 -0.001 0.000 0.291 186 V C 0.079 176.186 176.094 0.021 0.000 1.024 186 V CA -0.522 61.824 62.300 0.076 0.000 0.861 186 V CB 1.491 33.406 31.823 0.154 0.000 0.985 186 V HN 0.635 nan 8.190 nan 0.000 0.436 187 L N 3.158 124.382 121.223 0.001 0.000 2.456 187 L HA 0.263 4.603 4.340 -0.001 0.000 0.257 187 L C 1.987 178.861 176.870 0.006 0.000 1.162 187 L CA -0.017 54.803 54.840 -0.034 0.000 0.808 187 L CB 1.116 43.094 42.059 -0.135 0.000 1.136 187 L HN 0.862 nan 8.230 nan 0.000 0.466 188 S N 0.442 116.153 115.700 0.017 0.000 2.407 188 S HA -0.240 4.230 4.470 -0.001 0.000 0.235 188 S C 1.121 175.752 174.600 0.051 0.000 1.036 188 S CA 1.771 59.995 58.200 0.041 0.000 1.013 188 S CB -0.787 62.450 63.200 0.062 0.000 0.820 188 S HN 0.898 nan 8.310 nan 0.000 0.476 189 N N 0.396 119.137 118.700 0.069 0.000 2.280 189 N HA 0.388 5.128 4.740 -0.001 0.000 0.192 189 N C 1.200 176.748 175.510 0.064 0.000 1.109 189 N CA 0.555 53.650 53.050 0.076 0.000 0.855 189 N CB 0.122 38.678 38.487 0.115 0.000 0.974 189 N HN 0.571 nan 8.380 nan 0.000 0.482 190 G N -1.284 107.549 108.800 0.055 0.000 2.213 190 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.226 190 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.226 190 G C 0.080 175.010 174.900 0.051 0.000 0.992 190 G CA 0.152 45.283 45.100 0.051 0.000 0.632 190 G HN 0.401 nan 8.290 nan 0.000 0.511 191 T N 1.711 116.302 114.554 0.061 0.000 2.867 191 T HA 0.376 4.726 4.350 -0.001 0.000 0.297 191 T C 0.229 174.954 174.700 0.041 0.000 0.989 191 T CA 0.385 62.525 62.100 0.068 0.000 1.159 191 T CB 1.376 70.304 68.868 0.100 0.000 0.928 191 T HN 0.616 nan 8.240 nan 0.000 0.538 192 L N 6.188 127.430 121.223 0.032 0.000 2.265 192 L HA 0.468 4.807 4.340 -0.001 0.000 0.288 192 L C -0.625 176.239 176.870 -0.010 0.000 1.058 192 L CA -0.082 54.759 54.840 0.002 0.000 0.809 192 L CB 0.860 42.899 42.059 -0.033 0.000 1.179 192 L HN 0.419 nan 8.230 nan 0.000 0.429 193 V N 7.470 127.365 119.914 -0.032 0.000 2.276 193 V HA 0.367 4.486 4.120 -0.001 0.000 0.268 193 V C -2.128 173.906 176.094 -0.100 0.000 1.032 193 V CA -1.442 60.807 62.300 -0.086 0.000 0.810 193 V CB 0.781 32.515 31.823 -0.147 0.000 1.060 193 V HN 0.715 nan 8.190 nan 0.000 0.446 194 P HA 0.414 nan 4.420 nan 0.000 0.269 194 P C 0.521 177.769 177.300 -0.088 0.000 1.209 194 P CA 1.107 64.157 63.100 -0.084 0.000 0.776 194 P CB 0.688 32.337 31.700 -0.084 0.000 0.876 195 G N 1.124 109.895 108.800 -0.048 0.000 2.662 195 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.686 195 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.686 195 G C -1.623 173.282 174.900 0.008 0.000 1.271 195 G CA -0.868 44.210 45.100 -0.037 0.000 0.816 195 G HN 0.543 nan 8.290 nan 0.000 0.608 196 Y N 1.071 121.320 120.300 -0.083 0.000 2.310 196 Y HA 0.716 5.266 4.550 -0.001 0.000 0.326 196 Y C 0.358 176.245 175.900 -0.022 0.000 1.151 196 Y CA -0.295 57.800 58.100 -0.009 0.000 1.195 196 Y CB 1.176 39.670 38.460 0.057 0.000 1.210 196 Y HN 0.711 nan 8.280 nan 0.000 0.483 197 Q N 7.017 126.291 119.800 -0.877 0.000 2.305 197 Q HA 0.381 4.721 4.340 -0.001 0.000 0.271 197 Q C -2.713 172.792 176.000 -0.826 0.000 1.046 197 Q CA -2.354 52.987 55.803 -0.769 0.000 0.798 197 Q CB 2.388 30.923 28.738 -0.337 0.000 1.286 197 Q HN 0.530 nan 8.270 nan 0.000 0.435 198 P HA 0.002 nan 4.420 nan 0.000 0.270 198 P C -2.057 175.139 177.300 -0.172 0.000 1.223 198 P CA -0.898 62.054 63.100 -0.246 0.000 0.785 198 P CB 0.220 31.875 31.700 -0.074 0.000 0.923 199 P HA -0.248 nan 4.420 nan 0.000 0.213 199 P C 1.258 178.483 177.300 -0.124 0.000 1.176 199 P CA 2.164 65.002 63.100 -0.437 0.000 0.919 199 P CB -0.168 31.196 31.700 -0.560 0.000 0.791 200 K N -0.553 119.788 120.400 -0.099 0.000 2.034 200 K HA -0.230 4.090 4.320 -0.001 0.000 0.214 200 K C 2.092 178.688 176.600 -0.006 0.000 1.051 200 K CA 1.928 58.193 56.287 -0.036 0.000 0.931 200 K CB -0.514 31.968 32.500 -0.030 0.000 0.715 200 K HN 0.147 nan 8.250 nan 0.000 0.446 201 E N 0.307 120.495 120.200 -0.020 0.000 2.106 201 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 201 E C 1.826 178.455 176.600 0.047 0.000 0.984 201 E CA 1.108 57.509 56.400 0.001 0.000 0.806 201 E CB -0.075 29.598 29.700 -0.045 0.000 0.750 201 E HN 0.192 nan 8.360 nan 0.000 0.458 202 M N 0.782 120.405 119.600 0.038 0.000 2.099 202 M HA -0.147 4.333 4.480 -0.001 0.000 0.262 202 M C 1.941 178.312 176.300 0.119 0.000 1.067 202 M CA 1.674 57.037 55.300 0.104 0.000 1.124 202 M CB -0.116 32.590 32.600 0.178 0.000 1.353 202 M HN -0.113 nan 8.290 nan 0.000 0.410 203 K N 0.389 120.842 120.400 0.089 0.000 2.001 203 K HA -0.199 4.121 4.320 -0.001 0.000 0.214 203 K C 1.756 178.388 176.600 0.053 0.000 1.050 203 K CA 2.480 58.811 56.287 0.073 0.000 0.934 203 K CB -0.571 31.972 32.500 0.072 0.000 0.718 203 K HN 0.600 nan 8.250 nan 0.000 0.443 204 E N -0.889 119.349 120.200 0.062 0.000 2.085 204 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 204 E C 1.916 178.550 176.600 0.057 0.000 0.994 204 E CA 1.468 57.901 56.400 0.056 0.000 0.801 204 E CB -0.319 29.414 29.700 0.056 0.000 0.743 204 E HN 0.402 nan 8.360 nan 0.000 0.453 205 F N 1.162 121.091 119.950 -0.034 0.000 2.146 205 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 205 F C 1.838 177.608 175.800 -0.050 0.000 1.096 205 F CA 1.155 59.134 58.000 -0.035 0.000 1.275 205 F CB -0.085 38.883 39.000 -0.055 0.000 1.008 205 F HN -0.082 nan 8.300 nan 0.000 0.480 206 L N 0.011 121.117 121.223 -0.194 0.000 2.046 206 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 206 L C 2.253 178.933 176.870 -0.317 0.000 1.077 206 L CA 1.453 56.022 54.840 -0.451 0.000 0.747 206 L CB -0.804 40.799 42.059 -0.760 0.000 0.896 206 L HN 0.088 nan 8.230 nan 0.000 0.432 207 D N -0.114 120.222 120.400 -0.106 0.000 2.092 207 D HA -0.256 4.384 4.640 -0.001 0.000 0.193 207 D C 1.962 178.246 176.300 -0.025 0.000 0.994 207 D CA 1.614 55.651 54.000 0.062 0.000 0.828 207 D CB -0.146 40.703 40.800 0.081 0.000 0.963 207 D HN 0.350 nan 8.370 nan 0.000 0.450 208 E N 0.133 120.278 120.200 -0.092 0.000 2.171 208 E HA -0.255 4.095 4.350 -0.001 0.000 0.197 208 E C 1.997 178.500 176.600 -0.161 0.000 0.997 208 E CA 1.283 57.616 56.400 -0.112 0.000 0.810 208 E CB -0.263 29.370 29.700 -0.110 0.000 0.738 208 E HN 0.395 nan 8.360 nan 0.000 0.467 209 H N -0.231 118.621 119.070 -0.363 0.000 2.462 209 H HA 0.006 4.561 4.556 -0.001 0.000 0.292 209 H C 1.624 176.855 175.328 -0.161 0.000 1.049 209 H CA 1.375 57.217 56.048 -0.344 0.000 1.334 209 H CB 0.329 29.750 29.762 -0.567 0.000 1.404 209 H HN 0.247 nan 8.280 nan 0.000 0.544 210 Q N 0.984 120.773 119.800 -0.019 0.000 2.124 210 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 210 Q C 2.182 178.137 176.000 -0.075 0.000 0.977 210 Q CA 1.035 56.848 55.803 0.017 0.000 0.850 210 Q CB -0.006 28.796 28.738 0.106 0.000 0.901 210 Q HN 0.571 nan 8.270 nan 0.000 0.429 211 K N -0.272 120.076 120.400 -0.088 0.000 2.062 211 K HA -0.003 4.316 4.320 -0.001 0.000 0.205 211 K C 2.186 178.709 176.600 -0.128 0.000 1.051 211 K CA 0.675 56.910 56.287 -0.086 0.000 0.941 211 K CB -0.072 32.390 32.500 -0.064 0.000 0.719 211 K HN 0.111 nan 8.250 nan 0.000 0.440 212 M N 1.028 120.511 119.600 -0.196 0.000 2.082 212 M HA -0.164 4.316 4.480 -0.001 0.000 0.258 212 M C 2.143 178.311 176.300 -0.219 0.000 1.069 212 M CA 1.877 57.046 55.300 -0.218 0.000 1.102 212 M CB -1.261 31.154 32.600 -0.308 0.000 1.336 212 M HN 0.181 nan 8.290 nan 0.000 0.404 213 T N 0.512 114.886 114.554 -0.300 0.000 2.612 213 T HA -0.037 4.313 4.350 -0.001 0.000 0.259 213 T C 1.217 175.855 174.700 -0.103 0.000 1.065 213 T CA 0.798 62.779 62.100 -0.198 0.000 1.167 213 T CB -0.339 68.415 68.868 -0.190 0.000 0.863 213 T HN 0.345 nan 8.240 nan 0.000 0.407 214 S N 0.000 115.651 115.700 -0.082 0.000 2.498 214 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 214 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 214 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 214 S HN 0.000 nan 8.310 nan 0.000 0.517