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 1t3s_1_A DATA FIRST_RESID 35 DATA SEQUENCE EEDREAVRRE AERQAQAQLE KAKTKPVAFA VRTNVSYSAA HEDDVPVPGM DATA SEQUENCE AISFEAKDFL HVKEKFNNDW WIGRLVKEGC EIGFIPSRVK LENMRLQHEQ DATA SEQUENCE RAKEFKLXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXTPPYDVV PSMRPVVLVG DATA SEQUENCE PSLKGYEVTD MMQKALFDFL KHRFEGRISI TRVTADISLA KRSVLNNXXX DATA SEQUENCE XXXXXXXXTR SSLAEVQSEI ERIFELARTL QLVVLDADTI NHPAQLSKTS DATA SEQUENCE LAPIVVYVKI SSPKVLQRLI KSRGKSQAKH LNVQMVAADK LAQCPPELFD DATA SEQUENCE VILDENQLED ACEHLADYLE AYWKATHPPS S 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.601 176.600 0.001 0.000 1.382 35 E CA 0.000 56.401 56.400 0.001 0.000 0.976 35 E CB 0.000 29.701 29.700 0.001 0.000 0.812 36 E N 0.746 120.947 120.200 0.002 0.000 2.079 36 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 36 E C 1.954 178.556 176.600 0.002 0.000 0.961 36 E CA 1.179 57.580 56.400 0.002 0.000 0.823 36 E CB -0.007 29.694 29.700 0.002 0.000 0.789 36 E HN 0.321 nan 8.360 nan 0.000 0.459 37 D N 1.117 121.519 120.400 0.003 0.000 2.264 37 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 37 D C 2.135 178.437 176.300 0.004 0.000 0.966 37 D CA 1.606 55.608 54.000 0.004 0.000 0.864 37 D CB -0.798 40.004 40.800 0.004 0.000 0.933 37 D HN 0.179 nan 8.370 nan 0.000 0.499 38 R N -0.200 120.302 120.500 0.004 0.000 2.062 38 R HA 0.191 4.531 4.340 -0.000 0.000 0.231 38 R C 2.645 178.948 176.300 0.004 0.000 1.136 38 R CA 2.138 58.240 56.100 0.004 0.000 0.948 38 R CB -1.679 28.623 30.300 0.004 0.000 0.845 38 R HN 0.706 nan 8.270 nan 0.000 0.430 39 E N 0.688 120.890 120.200 0.002 0.000 2.401 39 E HA 0.235 4.585 4.350 -0.000 0.000 0.199 39 E C 2.333 178.934 176.600 0.002 0.000 1.023 39 E CA 1.359 57.760 56.400 0.001 0.000 0.859 39 E CB -0.785 28.915 29.700 -0.001 0.000 0.780 39 E HN 0.901 nan 8.360 nan 0.000 0.523 40 A N 0.658 123.481 122.820 0.004 0.000 1.858 40 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 40 A C 2.856 180.444 177.584 0.008 0.000 1.190 40 A CA 2.623 54.663 52.037 0.006 0.000 0.617 40 A CB -0.891 18.113 19.000 0.006 0.000 0.827 40 A HN 1.136 nan 8.150 nan 0.000 0.443 41 V N -0.329 119.590 119.914 0.009 0.000 2.358 41 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 41 V C 2.490 178.592 176.094 0.012 0.000 1.047 41 V CA 2.495 64.802 62.300 0.012 0.000 1.035 41 V CB -0.721 31.110 31.823 0.013 0.000 0.658 41 V HN 0.497 nan 8.190 nan 0.000 0.452 42 R N -0.020 120.484 120.500 0.007 0.000 2.081 42 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 42 R C 2.679 178.978 176.300 -0.002 0.000 1.131 42 R CA 1.839 57.940 56.100 0.001 0.000 0.960 42 R CB -0.460 29.837 30.300 -0.005 0.000 0.856 42 R HN 0.651 nan 8.270 nan 0.000 0.436 43 R N 1.474 121.974 120.500 0.000 0.000 2.096 43 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 43 R C 1.913 178.218 176.300 0.008 0.000 1.127 43 R CA 1.965 58.065 56.100 0.000 0.000 0.968 43 R CB -1.013 29.288 30.300 0.002 0.000 0.861 43 R HN 0.301 nan 8.270 nan 0.000 0.440 44 E N 0.181 120.389 120.200 0.014 0.000 2.028 44 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 44 E C 2.327 178.948 176.600 0.034 0.000 0.988 44 E CA 1.647 58.060 56.400 0.022 0.000 0.799 44 E CB -0.517 29.196 29.700 0.021 0.000 0.755 44 E HN 0.508 nan 8.360 nan 0.000 0.447 45 A N 0.910 123.752 122.820 0.036 0.000 1.917 45 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 45 A C 2.238 179.861 177.584 0.065 0.000 1.182 45 A CA 2.122 54.195 52.037 0.061 0.000 0.633 45 A CB -0.893 18.140 19.000 0.054 0.000 0.819 45 A HN 0.511 nan 8.150 nan 0.000 0.448 46 E N -0.452 119.759 120.200 0.019 0.000 2.153 46 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 46 E C 2.181 178.798 176.600 0.029 0.000 0.988 46 E CA 1.047 57.442 56.400 -0.008 0.000 0.811 46 E CB -0.095 29.585 29.700 -0.033 0.000 0.746 46 E HN 0.625 nan 8.360 nan 0.000 0.466 47 R N -0.295 120.228 120.500 0.038 0.000 2.090 47 R HA -0.075 4.265 4.340 -0.000 0.000 0.228 47 R C 2.478 178.821 176.300 0.073 0.000 1.110 47 R CA 1.156 57.284 56.100 0.046 0.000 0.973 47 R CB -0.031 30.289 30.300 0.034 0.000 0.869 47 R HN 0.261 nan 8.270 nan 0.000 0.440 48 Q N 0.425 120.280 119.800 0.091 0.000 2.049 48 Q HA -0.022 4.318 4.340 -0.000 0.000 0.198 48 Q C 2.232 178.354 176.000 0.204 0.000 0.971 48 Q CA 1.544 57.418 55.803 0.118 0.000 0.833 48 Q CB -0.500 28.301 28.738 0.105 0.000 0.896 48 Q HN 0.273 nan 8.270 nan 0.000 0.434 49 A N 1.335 124.320 122.820 0.276 0.000 1.917 49 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 49 A C 2.209 179.996 177.584 0.337 0.000 1.182 49 A CA 2.091 54.387 52.037 0.432 0.000 0.633 49 A CB -0.579 18.497 19.000 0.126 0.000 0.819 49 A HN 0.316 nan 8.150 nan 0.000 0.448 50 Q N -0.185 119.729 119.800 0.190 0.000 2.084 50 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 50 Q C 2.078 178.142 176.000 0.107 0.000 0.978 50 Q CA 2.242 58.125 55.803 0.134 0.000 0.844 50 Q CB -0.717 28.068 28.738 0.078 0.000 0.898 50 Q HN 0.563 nan 8.270 nan 0.000 0.426 51 A N 0.213 123.097 122.820 0.106 0.000 1.908 51 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 51 A C 2.092 179.727 177.584 0.085 0.000 1.181 51 A CA 1.833 53.917 52.037 0.079 0.000 0.627 51 A CB -0.779 18.264 19.000 0.071 0.000 0.818 51 A HN 0.598 nan 8.150 nan 0.000 0.445 52 Q N -1.191 118.693 119.800 0.139 0.000 2.167 52 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 52 Q C 1.960 178.010 176.000 0.084 0.000 0.970 52 Q CA 1.308 57.194 55.803 0.139 0.000 0.855 52 Q CB -0.166 28.717 28.738 0.242 0.000 0.911 52 Q HN 0.542 nan 8.270 nan 0.000 0.438 53 L N 0.997 122.257 121.223 0.063 0.000 2.083 53 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 53 L C 2.107 178.941 176.870 -0.060 0.000 1.083 53 L CA 1.708 56.492 54.840 -0.092 0.000 0.752 53 L CB -0.279 41.690 42.059 -0.150 0.000 0.899 53 L HN 0.159 nan 8.230 nan 0.000 0.433 54 E N 0.173 120.366 120.200 -0.011 0.000 2.028 54 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 54 E C 2.366 178.958 176.600 -0.013 0.000 0.988 54 E CA 1.751 58.144 56.400 -0.012 0.000 0.799 54 E CB -0.295 29.408 29.700 0.006 0.000 0.755 54 E HN 0.576 nan 8.360 nan 0.000 0.447 55 K N 0.996 121.397 120.400 0.000 0.000 2.152 55 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 55 K C 2.179 178.770 176.600 -0.015 0.000 1.048 55 K CA 1.648 57.934 56.287 -0.002 0.000 0.933 55 K CB -1.021 31.484 32.500 0.009 0.000 0.721 55 K HN 0.219 nan 8.250 nan 0.000 0.447 56 A N 1.203 124.010 122.820 -0.023 0.000 2.070 56 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 56 A C 2.259 179.811 177.584 -0.052 0.000 1.159 56 A CA 1.778 53.791 52.037 -0.040 0.000 0.656 56 A CB -0.328 18.638 19.000 -0.056 0.000 0.800 56 A HN 0.629 nan 8.150 nan 0.000 0.453 57 K N -0.646 119.725 120.400 -0.049 0.000 2.113 57 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 57 K C 1.756 178.330 176.600 -0.044 0.000 1.047 57 K CA 1.943 58.201 56.287 -0.048 0.000 0.928 57 K CB -0.263 32.215 32.500 -0.037 0.000 0.716 57 K HN 0.732 nan 8.250 nan 0.000 0.446 58 T N -1.087 113.446 114.554 -0.035 0.000 3.037 58 T HA 0.118 4.468 4.350 -0.000 0.000 0.251 58 T C 0.482 175.159 174.700 -0.038 0.000 1.079 58 T CA -0.210 61.871 62.100 -0.031 0.000 1.067 58 T CB 0.231 69.088 68.868 -0.019 0.000 0.948 58 T HN 0.009 nan 8.240 nan 0.000 0.496 59 K N 2.902 123.276 120.400 -0.043 0.000 2.380 59 K HA 0.203 4.523 4.320 -0.000 0.000 0.267 59 K C -2.198 174.361 176.600 -0.069 0.000 0.990 59 K CA -1.360 54.898 56.287 -0.048 0.000 0.946 59 K CB 0.084 32.557 32.500 -0.045 0.000 0.937 59 K HN 0.204 nan 8.250 nan 0.000 0.491 60 P HA 0.041 nan 4.420 nan 0.000 0.277 60 P C -0.535 176.680 177.300 -0.141 0.000 1.276 60 P CA -0.397 62.642 63.100 -0.100 0.000 0.788 60 P CB 0.470 32.123 31.700 -0.078 0.000 1.114 61 V N 0.807 120.603 119.914 -0.197 0.000 2.385 61 V HA 0.202 4.322 4.120 -0.000 0.000 0.269 61 V C 1.667 177.640 176.094 -0.202 0.000 1.043 61 V CA 0.314 62.449 62.300 -0.276 0.000 0.906 61 V CB 0.023 31.549 31.823 -0.496 0.000 0.995 61 V HN 0.710 nan 8.190 nan 0.000 0.467 62 A N 5.907 128.616 122.820 -0.185 0.000 1.898 62 A HA 0.229 4.549 4.320 -0.000 0.000 0.216 62 A C 0.618 178.267 177.584 0.108 0.000 1.181 62 A CA 1.549 53.565 52.037 -0.034 0.000 0.620 62 A CB -0.088 18.924 19.000 0.020 0.000 0.819 62 A HN 1.150 nan 8.150 nan 0.000 0.442 63 F N -5.400 114.451 119.950 -0.164 0.000 2.799 63 F HA 0.670 5.197 4.527 -0.000 0.000 0.316 63 F C -0.756 174.986 175.800 -0.096 0.000 1.155 63 F CA -1.194 56.737 58.000 -0.115 0.000 0.916 63 F CB 0.502 39.444 39.000 -0.098 0.000 1.294 63 F HN 0.186 nan 8.300 nan 0.000 0.447 64 A N 1.250 124.159 122.820 0.148 0.000 2.356 64 A HA 0.955 5.275 4.320 -0.000 0.000 0.323 64 A C -0.908 176.841 177.584 0.276 0.000 1.119 64 A CA -0.340 51.790 52.037 0.156 0.000 0.790 64 A CB 1.590 20.731 19.000 0.234 0.000 1.273 64 A HN 2.023 nan 8.150 nan 0.000 0.452 65 V N -1.000 119.023 119.914 0.181 0.000 3.007 65 V HA 0.809 4.929 4.120 -0.000 0.000 0.311 65 V C -0.467 175.661 176.094 0.057 0.000 1.120 65 V CA -1.030 61.367 62.300 0.162 0.000 0.980 65 V CB 1.749 33.614 31.823 0.069 0.000 1.033 65 V HN 1.037 nan 8.190 nan 0.000 0.429 66 R N 1.745 122.242 120.500 -0.005 0.000 2.387 66 R HA 0.633 4.973 4.340 -0.000 0.000 0.314 66 R C 0.057 176.301 176.300 -0.093 0.000 0.958 66 R CA 0.086 55.994 56.100 -0.320 0.000 0.846 66 R CB 1.637 31.718 30.300 -0.364 0.000 1.147 66 R HN 1.128 nan 8.270 nan 0.000 0.447 67 T N 0.829 115.308 114.554 -0.126 0.000 2.913 67 T HA 0.191 4.541 4.350 -0.000 0.000 0.297 67 T C 0.504 175.199 174.700 -0.008 0.000 1.029 67 T CA -0.694 61.413 62.100 0.011 0.000 1.104 67 T CB 1.037 69.909 68.868 0.006 0.000 0.964 67 T HN 0.550 nan 8.240 nan 0.000 0.532 68 N N 0.618 119.319 118.700 0.002 0.000 2.184 68 N HA 0.216 4.956 4.740 -0.000 0.000 0.206 68 N C 0.121 175.634 175.510 0.005 0.000 1.151 68 N CA 0.145 53.192 53.050 -0.005 0.000 0.878 68 N CB 0.845 39.324 38.487 -0.014 0.000 1.014 68 N HN 0.747 nan 8.380 nan 0.000 0.512 69 V N -2.339 117.597 119.914 0.038 0.000 3.181 69 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 69 V C 0.020 176.209 176.094 0.157 0.000 1.214 69 V CA -1.017 61.311 62.300 0.047 0.000 1.053 69 V CB 1.540 33.354 31.823 -0.016 0.000 1.069 69 V HN 0.055 nan 8.190 nan 0.000 0.441 70 S N 0.508 116.251 115.700 0.072 0.000 2.713 70 S HA 0.873 5.342 4.470 -0.000 0.000 0.283 70 S C -0.933 173.592 174.600 -0.125 0.000 1.161 70 S CA -0.502 57.714 58.200 0.027 0.000 0.999 70 S CB 1.607 64.795 63.200 -0.020 0.000 1.039 70 S HN 1.866 nan 8.310 nan 0.000 0.548 71 Y N -0.172 119.778 120.300 -0.584 0.000 2.521 71 Y HA 0.594 5.144 4.550 -0.000 0.000 0.332 71 Y C -1.142 174.483 175.900 -0.458 0.000 1.121 71 Y CA -0.492 57.235 58.100 -0.623 0.000 1.037 71 Y CB 1.756 39.617 38.460 -0.999 0.000 1.330 71 Y HN 0.911 nan 8.280 nan 0.000 0.452 72 S N 3.527 118.473 115.700 -1.256 0.000 2.571 72 S HA 0.747 5.216 4.470 -0.000 0.000 0.284 72 S C -0.135 173.822 174.600 -1.072 0.000 1.128 72 S CA 0.077 57.738 58.200 -0.899 0.000 0.970 72 S CB 1.279 64.228 63.200 -0.419 0.000 1.039 72 S HN 1.119 nan 8.310 nan 0.000 0.485 73 A N 3.950 126.394 122.820 -0.626 0.000 2.238 73 A HA 0.521 4.841 4.320 -0.000 0.000 0.210 73 A C 2.072 179.565 177.584 -0.151 0.000 1.179 73 A CA 0.881 52.786 52.037 -0.220 0.000 0.827 73 A CB -0.760 18.304 19.000 0.107 0.000 0.856 73 A HN 1.276 nan 8.150 nan 0.000 0.488 74 A N -0.265 122.417 122.820 -0.231 0.000 1.954 74 A HA -0.260 4.060 4.320 -0.000 0.000 0.222 74 A C 1.603 178.931 177.584 -0.427 0.000 1.199 74 A CA 1.932 53.788 52.037 -0.302 0.000 0.657 74 A CB -0.741 18.058 19.000 -0.334 0.000 0.823 74 A HN 0.621 nan 8.150 nan 0.000 0.463 75 H N -0.622 118.411 119.070 -0.061 0.000 2.467 75 H HA 0.285 4.841 4.556 -0.000 0.000 0.275 75 H C -0.166 175.162 175.328 0.000 0.000 1.131 75 H CA 0.457 56.489 56.048 -0.027 0.000 0.989 75 H CB -0.058 29.689 29.762 -0.025 0.000 1.696 75 H HN 0.917 nan 8.280 nan 0.000 0.574 76 E N -0.822 119.426 120.200 0.080 0.000 2.392 76 E HA 0.565 4.915 4.350 -0.000 0.000 0.269 76 E C -0.730 175.916 176.600 0.077 0.000 0.924 76 E CA -0.747 55.716 56.400 0.105 0.000 0.784 76 E CB 1.568 31.364 29.700 0.160 0.000 1.292 76 E HN 0.092 nan 8.360 nan 0.000 0.447 77 D N -0.702 119.746 120.400 0.081 0.000 2.538 77 D HA 0.475 5.115 4.640 -0.000 0.000 0.262 77 D C 0.942 177.290 176.300 0.080 0.000 1.186 77 D CA 0.302 54.328 54.000 0.044 0.000 1.090 77 D CB -0.778 40.043 40.800 0.034 0.000 1.187 77 D HN 1.024 nan 8.370 nan 0.000 0.614 78 D N -2.709 117.723 120.400 0.052 0.000 3.006 78 D HA -0.031 4.609 4.640 -0.000 0.000 0.208 78 D C 0.906 177.228 176.300 0.037 0.000 1.116 78 D CA 1.421 55.486 54.000 0.110 0.000 0.998 78 D CB -2.252 38.679 40.800 0.219 0.000 1.124 78 D HN 1.458 nan 8.370 nan 0.000 0.413 79 V N -0.111 119.692 119.914 -0.185 0.000 2.432 79 V HA 0.512 4.632 4.120 -0.000 0.000 0.271 79 V C -0.868 174.706 176.094 -0.867 0.000 1.046 79 V CA -0.577 61.286 62.300 -0.729 0.000 0.945 79 V CB 1.390 32.901 31.823 -0.519 0.000 0.992 79 V HN 0.183 nan 8.190 nan 0.000 0.471 80 P HA -0.162 nan 4.420 nan 0.000 0.216 80 P C 0.029 176.825 177.300 -0.840 0.000 1.167 80 P CA 1.398 63.710 63.100 -1.313 0.000 0.933 80 P CB 0.046 30.187 31.700 -2.600 0.000 0.793 81 V N -0.065 119.325 119.914 -0.873 0.000 2.304 81 V HA 0.261 4.381 4.120 -0.000 0.000 0.278 81 V C -2.360 173.589 176.094 -0.242 0.000 1.018 81 V CA -2.047 60.062 62.300 -0.318 0.000 0.814 81 V CB 1.041 32.862 31.823 -0.004 0.000 1.021 81 V HN -0.027 nan 8.190 nan 0.000 0.440 82 P HA 0.021 nan 4.420 nan 0.000 0.259 82 P C 1.102 178.352 177.300 -0.083 0.000 1.155 82 P CA 1.881 64.898 63.100 -0.137 0.000 0.759 82 P CB 0.277 31.920 31.700 -0.095 0.000 0.753 83 G N 3.200 111.957 108.800 -0.071 0.000 2.179 83 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 83 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 83 G C 0.672 175.574 174.900 0.003 0.000 0.977 83 G CA 0.028 45.109 45.100 -0.032 0.000 0.641 83 G HN 0.434 nan 8.290 nan 0.000 0.533 84 M N 0.590 120.202 119.600 0.020 0.000 2.371 84 M HA 0.531 5.011 4.480 -0.000 0.000 0.246 84 M C 1.390 177.789 176.300 0.165 0.000 1.103 84 M CA -0.142 55.222 55.300 0.108 0.000 1.010 84 M CB -0.293 32.436 32.600 0.216 0.000 1.457 84 M HN 0.635 nan 8.290 nan 0.000 0.486 85 A N 1.479 124.366 122.820 0.113 0.000 2.425 85 A HA 0.535 4.855 4.320 -0.000 0.000 0.249 85 A C 0.173 177.920 177.584 0.272 0.000 1.084 85 A CA -0.296 51.881 52.037 0.233 0.000 0.781 85 A CB 0.150 19.314 19.000 0.274 0.000 1.019 85 A HN 0.374 nan 8.150 nan 0.000 0.490 86 I N 1.897 122.687 120.570 0.367 0.000 2.365 86 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 86 I C 0.474 176.847 176.117 0.427 0.000 1.004 86 I CA 0.052 61.554 61.300 0.336 0.000 1.311 86 I CB 1.623 39.819 38.000 0.326 0.000 1.401 86 I HN 0.558 nan 8.210 nan 0.000 0.491 87 S N 5.757 121.608 115.700 0.252 0.000 2.608 87 S HA 0.800 5.270 4.470 -0.000 0.000 0.291 87 S C -0.659 174.046 174.600 0.175 0.000 1.146 87 S CA -0.451 57.794 58.200 0.074 0.000 1.043 87 S CB 1.323 64.484 63.200 -0.065 0.000 1.037 87 S HN 0.453 nan 8.310 nan 0.000 0.520 88 F N -0.990 119.067 119.950 0.178 0.000 2.713 88 F HA 0.689 5.216 4.527 -0.000 0.000 0.311 88 F C -0.634 175.223 175.800 0.095 0.000 1.141 88 F CA -1.149 56.929 58.000 0.130 0.000 0.939 88 F CB 0.732 39.824 39.000 0.152 0.000 1.325 88 F HN 0.249 nan 8.300 nan 0.000 0.453 89 E N 0.923 121.310 120.200 0.312 0.000 2.243 89 E HA 0.659 5.009 4.350 -0.000 0.000 0.260 89 E C -0.367 176.378 176.600 0.242 0.000 0.985 89 E CA -1.017 55.495 56.400 0.187 0.000 0.858 89 E CB 1.787 31.554 29.700 0.113 0.000 1.210 89 E HN 0.936 nan 8.360 nan 0.000 0.411 90 A N 1.190 124.095 122.820 0.142 0.000 2.466 90 A HA 0.128 4.448 4.320 -0.000 0.000 0.238 90 A C 0.460 178.074 177.584 0.050 0.000 1.074 90 A CA 0.076 52.173 52.037 0.100 0.000 0.774 90 A CB 0.053 19.084 19.000 0.050 0.000 1.015 90 A HN 0.608 nan 8.150 nan 0.000 0.498 91 K N -0.469 119.919 120.400 -0.020 0.000 3.500 91 K HA -0.131 4.189 4.320 -0.000 0.000 0.313 91 K C -0.499 175.987 176.600 -0.189 0.000 1.338 91 K CA 1.372 57.594 56.287 -0.107 0.000 0.963 91 K CB -1.822 30.662 32.500 -0.028 0.000 1.267 91 K HN 0.882 nan 8.250 nan 0.000 0.448 92 D N -0.362 119.965 120.400 -0.122 0.000 2.354 92 D HA 0.453 5.093 4.640 -0.000 0.000 0.247 92 D C 0.155 176.257 176.300 -0.330 0.000 1.138 92 D CA -0.038 53.910 54.000 -0.087 0.000 0.958 92 D CB 0.354 41.200 40.800 0.077 0.000 1.144 92 D HN -0.128 nan 8.370 nan 0.000 0.458 93 F N 0.223 120.163 119.950 -0.018 0.000 2.469 93 F HA 0.488 5.015 4.527 -0.000 0.000 0.332 93 F C -0.018 175.701 175.800 -0.135 0.000 1.103 93 F CA -0.702 57.264 58.000 -0.056 0.000 0.979 93 F CB 1.078 40.055 39.000 -0.038 0.000 1.137 93 F HN -0.082 nan 8.300 nan 0.000 0.463 94 L N 3.144 124.373 121.223 0.010 0.000 2.388 94 L HA 0.494 4.834 4.340 -0.000 0.000 0.264 94 L C -1.197 175.669 176.870 -0.007 0.000 0.998 94 L CA -1.009 53.777 54.840 -0.090 0.000 0.817 94 L CB 2.066 44.003 42.059 -0.203 0.000 1.338 94 L HN 0.471 nan 8.230 nan 0.000 0.414 95 H N 1.492 120.466 119.070 -0.161 0.000 2.504 95 H HA 0.446 5.002 4.556 -0.000 0.000 0.322 95 H C -0.807 174.325 175.328 -0.327 0.000 1.055 95 H CA -0.622 55.283 56.048 -0.239 0.000 1.231 95 H CB 2.016 31.652 29.762 -0.210 0.000 1.417 95 H HN 0.120 nan 8.280 nan 0.000 0.472 96 V N 5.457 125.090 119.914 -0.468 0.000 2.364 96 V HA 0.148 4.268 4.120 -0.000 0.000 0.272 96 V C 1.111 176.903 176.094 -0.505 0.000 1.036 96 V CA -0.345 61.584 62.300 -0.619 0.000 0.880 96 V CB 1.325 32.315 31.823 -1.388 0.000 0.991 96 V HN 0.760 nan 8.190 nan 0.000 0.460 97 K N 3.228 123.467 120.400 -0.268 0.000 2.141 97 K HA 0.161 4.481 4.320 -0.000 0.000 0.202 97 K C 0.507 177.025 176.600 -0.138 0.000 1.045 97 K CA 0.669 56.842 56.287 -0.189 0.000 0.971 97 K CB 0.469 32.895 32.500 -0.124 0.000 0.795 97 K HN 0.911 nan 8.250 nan 0.000 0.459 98 E N -0.051 120.098 120.200 -0.085 0.000 2.447 98 E HA 0.248 4.598 4.350 -0.000 0.000 0.279 98 E C -1.544 175.102 176.600 0.076 0.000 1.053 98 E CA -1.080 55.309 56.400 -0.020 0.000 0.840 98 E CB 1.380 31.089 29.700 0.015 0.000 1.409 98 E HN -0.183 nan 8.360 nan 0.000 0.461 99 K N 0.826 121.295 120.400 0.115 0.000 2.156 99 K HA 0.268 4.588 4.320 -0.000 0.000 0.271 99 K C -0.771 176.043 176.600 0.356 0.000 0.995 99 K CA -0.523 55.936 56.287 0.286 0.000 0.890 99 K CB 0.782 33.406 32.500 0.206 0.000 1.073 99 K HN 0.577 nan 8.250 nan 0.000 0.454 100 F N 4.016 124.189 119.950 0.373 0.000 2.298 100 F HA 0.137 4.664 4.527 -0.000 0.000 0.282 100 F C 0.469 176.438 175.800 0.280 0.000 1.045 100 F CA 0.939 59.138 58.000 0.332 0.000 1.280 100 F CB 0.372 39.651 39.000 0.466 0.000 1.114 100 F HN 0.830 nan 8.300 nan 0.000 0.546 101 N N -2.214 116.809 118.700 0.539 0.000 3.364 101 N HA 0.082 4.822 4.740 -0.000 0.000 0.294 101 N C -0.534 175.177 175.510 0.335 0.000 1.562 101 N CA -0.521 52.736 53.050 0.345 0.000 0.862 101 N CB 0.152 38.855 38.487 0.360 0.000 1.691 101 N HN -0.190 nan 8.380 nan 0.000 0.572 102 N N -0.086 118.746 118.700 0.220 0.000 2.519 102 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 102 N C -0.209 175.322 175.510 0.036 0.000 1.062 102 N CA 1.083 54.223 53.050 0.149 0.000 0.910 102 N CB -0.273 38.272 38.487 0.097 0.000 0.958 102 N HN 0.435 nan 8.380 nan 0.000 0.445 103 D N -1.499 118.920 120.400 0.032 0.000 2.423 103 D HA 0.083 4.723 4.640 -0.000 0.000 0.212 103 D C -0.201 175.722 176.300 -0.628 0.000 1.060 103 D CA 0.306 54.120 54.000 -0.312 0.000 0.872 103 D CB 0.487 41.111 40.800 -0.293 0.000 1.012 103 D HN 0.122 nan 8.370 nan 0.000 0.503 104 W N -0.145 121.185 121.300 0.049 0.000 2.936 104 W HA 0.421 5.081 4.660 -0.000 0.000 0.338 104 W C -0.536 176.183 176.519 0.334 0.000 1.121 104 W CA -1.004 56.391 57.345 0.084 0.000 1.209 104 W CB 1.089 30.635 29.460 0.143 0.000 1.420 104 W HN -0.288 nan 8.180 nan 0.000 0.516 105 W N 2.182 123.759 121.300 0.463 0.000 2.762 105 W HA 0.724 5.384 4.660 -0.000 0.000 0.355 105 W C -0.555 176.113 176.519 0.248 0.000 1.124 105 W CA -2.051 55.472 57.345 0.297 0.000 1.141 105 W CB 0.631 30.175 29.460 0.140 0.000 1.432 105 W HN -0.007 nan 8.180 nan 0.000 0.586 106 I N 1.110 121.883 120.570 0.338 0.000 2.493 106 I HA 0.797 4.967 4.170 -0.000 0.000 0.298 106 I C 0.612 176.729 176.117 0.000 0.000 0.998 106 I CA -0.201 61.130 61.300 0.051 0.000 1.137 106 I CB 1.704 39.681 38.000 -0.038 0.000 1.310 106 I HN 0.475 nan 8.210 nan 0.000 0.445 107 G N 4.949 113.716 108.800 -0.055 0.000 2.335 107 G HA2 0.471 4.431 3.960 -0.000 0.000 0.291 107 G HA3 0.471 4.431 3.960 -0.000 0.000 0.291 107 G C -1.841 173.031 174.900 -0.048 0.000 1.261 107 G CA -0.908 44.154 45.100 -0.063 0.000 0.871 107 G HN 0.709 nan 8.290 nan 0.000 0.491 108 R N -1.095 119.381 120.500 -0.039 0.000 2.799 108 R HA 0.781 5.121 4.340 -0.000 0.000 0.270 108 R C -1.263 175.009 176.300 -0.048 0.000 1.010 108 R CA -0.977 55.102 56.100 -0.035 0.000 0.916 108 R CB 1.598 31.863 30.300 -0.059 0.000 1.228 108 R HN 0.527 nan 8.270 nan 0.000 0.469 109 L N 1.454 122.665 121.223 -0.021 0.000 2.395 109 L HA 0.281 4.621 4.340 -0.000 0.000 0.269 109 L C -0.208 176.603 176.870 -0.098 0.000 1.133 109 L CA -0.941 53.888 54.840 -0.019 0.000 0.812 109 L CB 1.774 43.869 42.059 0.061 0.000 1.125 109 L HN 0.449 nan 8.230 nan 0.000 0.452 110 V N 3.868 123.700 119.914 -0.135 0.000 2.223 110 V HA 0.327 4.447 4.120 -0.000 0.000 0.249 110 V C 0.358 176.398 176.094 -0.090 0.000 1.233 110 V CA 0.102 62.269 62.300 -0.222 0.000 1.131 110 V CB -0.356 31.278 31.823 -0.315 0.000 1.298 110 V HN 0.764 nan 8.190 nan 0.000 0.498 111 K N 2.590 122.943 120.400 -0.078 0.000 2.543 111 K HA 0.513 4.833 4.320 -0.000 0.000 0.255 111 K C -0.224 176.352 176.600 -0.040 0.000 0.934 111 K CA -0.811 55.459 56.287 -0.029 0.000 0.810 111 K CB 0.988 33.498 32.500 0.016 0.000 1.315 111 K HN 0.541 nan 8.250 nan 0.000 0.433 112 E N 0.388 120.570 120.200 -0.030 0.000 2.608 112 E HA 0.236 4.586 4.350 -0.000 0.000 0.259 112 E C 1.213 177.807 176.600 -0.010 0.000 0.951 112 E CA 1.945 58.332 56.400 -0.022 0.000 0.945 112 E CB 0.418 30.118 29.700 -0.001 0.000 0.916 112 E HN 1.260 nan 8.360 nan 0.000 0.477 113 G N 2.592 111.384 108.800 -0.014 0.000 2.253 113 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.251 113 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.251 113 G C 0.462 175.355 174.900 -0.010 0.000 0.998 113 G CA 0.075 45.171 45.100 -0.007 0.000 0.621 113 G HN 0.730 nan 8.290 nan 0.000 0.524 114 C N 2.490 121.780 119.300 -0.017 0.000 2.566 114 C HA 0.671 5.131 4.460 -0.000 0.000 0.393 114 C C 0.763 175.735 174.990 -0.030 0.000 1.309 114 C CA -0.647 58.362 59.018 -0.014 0.000 1.801 114 C CB 0.179 27.914 27.740 -0.009 0.000 2.493 114 C HN 0.461 nan 8.230 nan 0.000 0.575 115 E N 3.647 123.833 120.200 -0.023 0.000 2.284 115 E HA 0.444 4.794 4.350 -0.000 0.000 0.255 115 E C 0.312 176.885 176.600 -0.044 0.000 1.052 115 E CA -0.520 55.859 56.400 -0.036 0.000 0.904 115 E CB 1.024 30.707 29.700 -0.029 0.000 1.217 115 E HN 0.637 nan 8.360 nan 0.000 0.438 116 I N 0.550 121.081 120.570 -0.065 0.000 3.003 116 I HA 0.155 4.325 4.170 -0.000 0.000 0.294 116 I C 0.969 177.015 176.117 -0.118 0.000 1.237 116 I CA 0.875 62.116 61.300 -0.098 0.000 1.417 116 I CB -0.875 37.051 38.000 -0.123 0.000 1.340 116 I HN 0.517 nan 8.210 nan 0.000 0.594 117 G N 4.248 112.949 108.800 -0.166 0.000 2.550 117 G HA2 0.534 4.494 3.960 -0.000 0.000 0.293 117 G HA3 0.534 4.494 3.960 -0.000 0.000 0.293 117 G C -1.693 173.053 174.900 -0.256 0.000 1.402 117 G CA -0.792 44.202 45.100 -0.176 0.000 0.784 117 G HN 0.237 nan 8.290 nan 0.000 0.482 118 F N 0.116 120.077 119.950 0.018 0.000 2.396 118 F HA 0.643 5.170 4.527 -0.000 0.000 0.343 118 F C 0.721 176.720 175.800 0.331 0.000 1.104 118 F CA -0.193 57.851 58.000 0.074 0.000 1.161 118 F CB 1.512 40.331 39.000 -0.303 0.000 1.146 118 F HN 0.052 nan 8.300 nan 0.000 0.522 119 I N 5.332 126.257 120.570 0.592 0.000 2.465 119 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 119 I C -2.288 173.989 176.117 0.266 0.000 1.014 119 I CA -2.445 59.129 61.300 0.457 0.000 1.093 119 I CB 2.223 40.407 38.000 0.307 0.000 1.267 119 I HN 0.300 nan 8.210 nan 0.000 0.431 120 P HA 0.046 nan 4.420 nan 0.000 0.269 120 P C -0.366 176.531 177.300 -0.672 0.000 1.209 120 P CA -0.143 62.504 63.100 -0.755 0.000 0.776 120 P CB 0.876 31.958 31.700 -1.031 0.000 0.876 121 S N 2.519 117.633 115.700 -0.977 0.000 2.645 121 S HA 0.223 4.693 4.470 -0.000 0.000 0.266 121 S C 1.449 175.668 174.600 -0.635 0.000 1.258 121 S CA -0.672 56.691 58.200 -1.395 0.000 0.990 121 S CB 1.044 63.581 63.200 -1.105 0.000 0.967 121 S HN 0.419 nan 8.310 nan 0.000 0.556 122 R N 0.043 120.315 120.500 -0.381 0.000 2.083 122 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 122 R C 1.987 178.206 176.300 -0.136 0.000 1.137 122 R CA 1.878 57.930 56.100 -0.080 0.000 0.951 122 R CB -1.246 29.153 30.300 0.165 0.000 0.851 122 R HN 0.639 nan 8.270 nan 0.000 0.434 123 V N 2.150 121.996 119.914 -0.114 0.000 2.332 123 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 123 V C 2.749 178.747 176.094 -0.160 0.000 1.055 123 V CA 1.881 64.122 62.300 -0.097 0.000 1.038 123 V CB -0.540 31.252 31.823 -0.051 0.000 0.651 123 V HN 0.321 nan 8.190 nan 0.000 0.450 124 K N 0.031 120.271 120.400 -0.267 0.000 2.026 124 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 124 K C 2.103 178.536 176.600 -0.279 0.000 1.048 124 K CA 1.687 57.776 56.287 -0.331 0.000 0.929 124 K CB -0.549 31.598 32.500 -0.589 0.000 0.713 124 K HN 0.418 nan 8.250 nan 0.000 0.439 125 L N 0.799 121.840 121.223 -0.303 0.000 2.046 125 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 125 L C 2.414 179.195 176.870 -0.148 0.000 1.077 125 L CA 1.443 56.142 54.840 -0.236 0.000 0.747 125 L CB -0.388 41.498 42.059 -0.288 0.000 0.896 125 L HN 0.279 nan 8.230 nan 0.000 0.432 126 E N 0.104 120.225 120.200 -0.132 0.000 2.110 126 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 126 E C 1.848 178.412 176.600 -0.059 0.000 0.988 126 E CA 1.366 57.716 56.400 -0.082 0.000 0.804 126 E CB -0.220 29.442 29.700 -0.064 0.000 0.745 126 E HN 0.608 nan 8.360 nan 0.000 0.458 127 N N 0.228 118.886 118.700 -0.070 0.000 2.244 127 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 127 N C 1.866 177.359 175.510 -0.027 0.000 1.016 127 N CA 0.743 53.766 53.050 -0.046 0.000 0.866 127 N CB -0.034 38.419 38.487 -0.057 0.000 0.980 127 N HN 0.102 nan 8.380 nan 0.000 0.430 128 M N 0.124 119.700 119.600 -0.041 0.000 2.229 128 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 128 M C 2.183 178.497 176.300 0.022 0.000 1.063 128 M CA 1.065 56.364 55.300 -0.003 0.000 1.114 128 M CB 0.094 32.691 32.600 -0.006 0.000 1.387 128 M HN -0.004 nan 8.290 nan 0.000 0.420 129 R N 0.783 121.278 120.500 -0.009 0.000 2.081 129 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 129 R C 1.768 178.100 176.300 0.053 0.000 1.131 129 R CA 1.569 57.671 56.100 0.005 0.000 0.960 129 R CB -0.611 29.673 30.300 -0.026 0.000 0.856 129 R HN 0.329 nan 8.270 nan 0.000 0.436 130 L N -0.035 121.205 121.223 0.027 0.000 2.017 130 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 130 L C 2.567 179.463 176.870 0.043 0.000 1.073 130 L CA 1.671 56.529 54.840 0.030 0.000 0.745 130 L CB -0.506 41.559 42.059 0.009 0.000 0.894 130 L HN 0.319 nan 8.230 nan 0.000 0.432 131 Q N -1.122 118.704 119.800 0.044 0.000 2.096 131 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 131 Q C 2.271 178.306 176.000 0.058 0.000 0.982 131 Q CA 1.655 57.482 55.803 0.040 0.000 0.850 131 Q CB -0.238 28.522 28.738 0.037 0.000 0.901 131 Q HN 0.494 nan 8.270 nan 0.000 0.422 132 H N 0.709 119.783 119.070 0.006 0.000 2.423 132 H HA -0.072 4.484 4.556 -0.000 0.000 0.297 132 H C 1.391 176.737 175.328 0.031 0.000 1.075 132 H CA 1.407 57.468 56.048 0.020 0.000 1.342 132 H CB 0.431 30.203 29.762 0.016 0.000 1.395 132 H HN 0.346 nan 8.280 nan 0.000 0.530 133 E N 0.003 120.272 120.200 0.116 0.000 2.106 133 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 133 E C 2.309 178.909 176.600 0.001 0.000 0.984 133 E CA 0.737 57.177 56.400 0.066 0.000 0.806 133 E CB 0.114 29.859 29.700 0.076 0.000 0.750 133 E HN 0.301 nan 8.360 nan 0.000 0.458 134 Q N 1.377 121.173 119.800 -0.007 0.000 2.020 134 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 134 Q C 1.968 177.933 176.000 -0.059 0.000 0.982 134 Q CA 1.627 57.415 55.803 -0.026 0.000 0.838 134 Q CB -0.118 28.605 28.738 -0.025 0.000 0.899 134 Q HN 0.063 nan 8.270 nan 0.000 0.423 135 R N -0.681 119.766 120.500 -0.088 0.000 2.103 135 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 135 R C 2.149 178.404 176.300 -0.076 0.000 1.142 135 R CA 1.395 57.410 56.100 -0.140 0.000 0.960 135 R CB -0.542 29.672 30.300 -0.144 0.000 0.858 135 R HN 0.386 nan 8.270 nan 0.000 0.439 136 A N 0.727 123.532 122.820 -0.024 0.000 1.908 136 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 136 A C 2.217 179.894 177.584 0.155 0.000 1.181 136 A CA 1.850 53.960 52.037 0.122 0.000 0.627 136 A CB -0.308 18.689 19.000 -0.005 0.000 0.818 136 A HN 0.170 nan 8.150 nan 0.000 0.445 137 K N -0.597 119.831 120.400 0.048 0.000 2.148 137 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 137 K C 1.779 178.386 176.600 0.012 0.000 1.050 137 K CA 1.402 57.710 56.287 0.035 0.000 0.942 137 K CB -0.491 32.013 32.500 0.007 0.000 0.724 137 K HN 0.774 nan 8.250 nan 0.000 0.446 138 E N -0.571 119.592 120.200 -0.061 0.000 2.409 138 E HA -0.008 4.342 4.350 -0.000 0.000 0.198 138 E C 1.307 177.792 176.600 -0.191 0.000 1.024 138 E CA 0.723 57.035 56.400 -0.147 0.000 0.861 138 E CB -0.277 29.288 29.700 -0.225 0.000 0.788 138 E HN 0.461 nan 8.360 nan 0.000 0.521 139 F N 0.682 120.604 119.950 -0.047 0.000 2.325 139 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 139 F C 1.729 177.511 175.800 -0.030 0.000 1.090 139 F CA 0.996 58.972 58.000 -0.041 0.000 1.392 139 F CB -0.082 38.890 39.000 -0.046 0.000 1.053 139 F HN -0.120 nan 8.300 nan 0.000 0.521 140 K N 1.346 121.825 120.400 0.132 0.000 3.278 140 K HA -0.227 4.093 4.320 -0.000 0.000 0.270 140 K C -0.046 176.602 176.600 0.080 0.000 0.955 140 K CA 1.022 57.352 56.287 0.072 0.000 0.723 140 K CB -2.779 29.741 32.500 0.034 0.000 1.382 140 K HN 0.502 nan 8.250 nan 0.000 0.461 219 P HA 0.620 nan 4.420 nan 0.000 0.285 219 P C -2.098 175.175 177.300 -0.045 0.000 1.280 219 P CA -1.738 61.354 63.100 -0.014 0.000 0.862 219 P CB 1.757 33.471 31.700 0.024 0.000 1.153 220 P HA -0.094 nan 4.420 nan 0.000 0.218 220 P C -0.248 176.872 177.300 -0.300 0.000 1.149 220 P CA 1.287 64.212 63.100 -0.292 0.000 0.817 220 P CB 0.104 31.494 31.700 -0.517 0.000 0.785 221 Y N -0.709 119.625 120.300 0.057 0.000 2.462 221 Y HA 0.466 5.016 4.550 -0.000 0.000 0.346 221 Y C -0.000 175.947 175.900 0.079 0.000 0.976 221 Y CA -1.332 56.813 58.100 0.074 0.000 1.044 221 Y CB 1.682 40.242 38.460 0.167 0.000 1.230 221 Y HN -0.287 nan 8.280 nan 0.000 0.455 222 D N 1.710 122.259 120.400 0.248 0.000 2.502 222 D HA 0.338 4.978 4.640 -0.000 0.000 0.249 222 D C -0.707 175.717 176.300 0.206 0.000 1.092 222 D CA -0.385 53.719 54.000 0.174 0.000 0.839 222 D CB 2.400 43.273 40.800 0.121 0.000 1.264 222 D HN 0.158 nan 8.370 nan 0.000 0.511 223 V N 2.096 122.126 119.914 0.194 0.000 2.763 223 V HA 0.245 4.365 4.120 -0.000 0.000 0.306 223 V C 0.635 176.943 176.094 0.357 0.000 1.059 223 V CA 0.112 62.562 62.300 0.250 0.000 1.138 223 V CB 1.253 33.160 31.823 0.140 0.000 0.940 223 V HN 0.296 nan 8.190 nan 0.000 0.489 224 V N 5.432 125.590 119.914 0.408 0.000 3.188 224 V HA 0.487 4.607 4.120 -0.000 0.000 0.305 224 V C -2.535 173.558 176.094 -0.001 0.000 1.232 224 V CA -1.989 60.495 62.300 0.306 0.000 1.043 224 V CB 3.062 35.076 31.823 0.317 0.000 1.068 224 V HN 0.734 nan 8.190 nan 0.000 0.439 225 P HA 0.210 nan 4.420 nan 0.000 0.271 225 P C 0.349 177.513 177.300 -0.228 0.000 1.218 225 P CA 0.171 62.786 63.100 -0.807 0.000 0.780 225 P CB 0.644 31.792 31.700 -0.920 0.000 0.901 226 S N 0.862 116.470 115.700 -0.154 0.000 2.469 226 S HA -0.013 4.457 4.470 -0.000 0.000 0.238 226 S C 0.787 175.380 174.600 -0.012 0.000 0.998 226 S CA 1.244 59.379 58.200 -0.108 0.000 0.957 226 S CB -0.310 62.722 63.200 -0.280 0.000 0.764 226 S HN 0.438 nan 8.310 nan 0.000 0.514 227 M N 1.058 120.627 119.600 -0.052 0.000 2.326 227 M HA 0.376 4.856 4.480 -0.000 0.000 0.306 227 M C -0.555 175.738 176.300 -0.012 0.000 1.054 227 M CA -0.343 54.983 55.300 0.044 0.000 0.922 227 M CB 1.849 34.478 32.600 0.049 0.000 1.632 227 M HN -0.096 nan 8.290 nan 0.000 0.436 228 R N 3.860 124.353 120.500 -0.011 0.000 2.421 228 R HA 0.216 4.556 4.340 -0.000 0.000 0.305 228 R C -2.055 174.176 176.300 -0.116 0.000 1.039 228 R CA -1.029 54.959 56.100 -0.187 0.000 1.003 228 R CB 0.051 30.094 30.300 -0.427 0.000 0.959 228 R HN 0.305 nan 8.270 nan 0.000 0.427 229 P HA -0.014 nan 4.420 nan 0.000 0.271 229 P C -0.438 176.838 177.300 -0.041 0.000 1.216 229 P CA -0.061 63.008 63.100 -0.052 0.000 0.771 229 P CB 0.940 32.612 31.700 -0.047 0.000 0.864 230 V N 4.750 124.657 119.914 -0.011 0.000 2.530 230 V HA 0.154 4.274 4.120 -0.000 0.000 0.282 230 V C 0.675 176.804 176.094 0.058 0.000 1.048 230 V CA -0.076 62.232 62.300 0.012 0.000 0.997 230 V CB 1.312 33.162 31.823 0.044 0.000 0.987 230 V HN 0.311 nan 8.190 nan 0.000 0.477 231 V N 6.309 126.258 119.914 0.059 0.000 2.588 231 V HA 0.483 4.603 4.120 -0.000 0.000 0.304 231 V C -0.600 175.553 176.094 0.099 0.000 1.042 231 V CA -0.702 61.654 62.300 0.094 0.000 0.877 231 V CB 1.903 33.766 31.823 0.066 0.000 0.996 231 V HN 0.559 nan 8.190 nan 0.000 0.425 232 L N 5.467 126.773 121.223 0.138 0.000 2.307 232 L HA 0.786 5.126 4.340 -0.000 0.000 0.284 232 L C -0.220 176.697 176.870 0.079 0.000 1.023 232 L CA -0.129 54.758 54.840 0.078 0.000 0.810 232 L CB 1.884 43.946 42.059 0.005 0.000 1.231 232 L HN 0.618 nan 8.230 nan 0.000 0.423 233 V N 0.354 120.313 119.914 0.075 0.000 2.789 233 V HA 1.084 5.204 4.120 -0.000 0.000 0.311 233 V C 0.020 176.181 176.094 0.113 0.000 1.073 233 V CA -0.168 62.183 62.300 0.085 0.000 0.921 233 V CB 1.113 32.984 31.823 0.079 0.000 1.009 233 V HN 1.136 nan 8.190 nan 0.000 0.426 234 G N 4.095 112.960 108.800 0.107 0.000 2.661 234 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.685 234 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.685 234 G C -2.369 172.564 174.900 0.055 0.000 1.298 234 G CA -0.108 45.072 45.100 0.134 0.000 0.855 234 G HN 0.676 nan 8.290 nan 0.000 0.560 235 P HA 0.034 nan 4.420 nan 0.000 0.218 235 P C 1.350 178.696 177.300 0.076 0.000 1.149 235 P CA 2.360 65.488 63.100 0.046 0.000 0.817 235 P CB 0.103 31.800 31.700 -0.005 0.000 0.785 236 S N -2.546 113.192 115.700 0.062 0.000 3.605 236 S HA 0.345 4.815 4.470 -0.000 0.000 0.301 236 S C -0.347 174.307 174.600 0.090 0.000 1.083 236 S CA -0.807 57.430 58.200 0.061 0.000 1.109 236 S CB -0.183 63.026 63.200 0.016 0.000 1.364 236 S HN -0.155 nan 8.310 nan 0.000 0.758 237 L N 1.927 123.209 121.223 0.099 0.000 2.456 237 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 237 L C 0.430 177.461 176.870 0.267 0.000 1.189 237 L CA -0.141 54.816 54.840 0.194 0.000 0.846 237 L CB 0.515 42.732 42.059 0.263 0.000 1.111 237 L HN 0.627 nan 8.230 nan 0.000 0.475 238 K N 1.329 121.844 120.400 0.191 0.000 2.117 238 K HA 0.385 4.705 4.320 -0.000 0.000 0.240 238 K C 0.950 177.584 176.600 0.056 0.000 1.031 238 K CA 0.251 56.616 56.287 0.130 0.000 0.909 238 K CB 0.534 33.088 32.500 0.090 0.000 1.097 238 K HN 0.799 nan 8.250 nan 0.000 0.492 239 G N -0.607 108.167 108.800 -0.043 0.000 2.253 239 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 239 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 239 G C 0.221 174.885 174.900 -0.393 0.000 0.998 239 G CA 0.405 45.363 45.100 -0.238 0.000 0.621 239 G HN 0.537 nan 8.290 nan 0.000 0.524 240 Y N -0.576 119.716 120.300 -0.012 0.000 3.052 240 Y HA 0.645 5.195 4.550 -0.000 0.000 0.468 240 Y C 2.259 178.165 175.900 0.009 0.000 1.283 240 Y CA 0.785 58.876 58.100 -0.014 0.000 1.807 240 Y CB 0.128 38.584 38.460 -0.007 0.000 1.580 240 Y HN 0.108 nan 8.280 nan 0.000 0.782 241 E N -1.504 118.829 120.200 0.221 0.000 2.717 241 E HA 0.057 4.407 4.350 -0.000 0.000 0.204 241 E C 1.814 178.465 176.600 0.086 0.000 0.911 241 E CA 0.343 56.814 56.400 0.119 0.000 1.370 241 E CB 0.280 30.043 29.700 0.105 0.000 1.315 241 E HN 0.209 nan 8.360 nan 0.000 0.643 242 V N 1.468 121.431 119.914 0.082 0.000 2.252 242 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 242 V C 2.207 178.322 176.094 0.035 0.000 1.056 242 V CA 2.496 64.822 62.300 0.043 0.000 1.022 242 V CB -0.585 31.254 31.823 0.027 0.000 0.641 242 V HN 0.341 nan 8.190 nan 0.000 0.445 243 T N -0.799 113.790 114.554 0.059 0.000 2.770 243 T HA -0.160 4.190 4.350 -0.000 0.000 0.263 243 T C 1.659 176.378 174.700 0.032 0.000 1.039 243 T CA 1.596 63.723 62.100 0.046 0.000 1.142 243 T CB -0.391 68.526 68.868 0.082 0.000 0.868 243 T HN 0.462 nan 8.240 nan 0.000 0.435 244 D N 0.995 121.432 120.400 0.062 0.000 2.123 244 D HA -0.043 4.597 4.640 -0.000 0.000 0.196 244 D C 2.034 178.353 176.300 0.032 0.000 0.992 244 D CA 1.168 55.200 54.000 0.054 0.000 0.833 244 D CB -0.273 40.566 40.800 0.064 0.000 0.954 244 D HN 0.357 nan 8.370 nan 0.000 0.455 245 M N -0.682 118.935 119.600 0.029 0.000 2.175 245 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 245 M C 2.249 178.541 176.300 -0.014 0.000 1.063 245 M CA 0.915 56.226 55.300 0.019 0.000 1.119 245 M CB -0.113 32.500 32.600 0.023 0.000 1.377 245 M HN 0.012 nan 8.290 nan 0.000 0.415 246 M N -0.031 119.549 119.600 -0.033 0.000 2.175 246 M HA -0.215 4.265 4.480 -0.000 0.000 0.264 246 M C 2.012 178.230 176.300 -0.138 0.000 1.063 246 M CA 1.690 56.949 55.300 -0.069 0.000 1.119 246 M CB 0.052 32.613 32.600 -0.065 0.000 1.377 246 M HN 0.229 nan 8.290 nan 0.000 0.415 247 Q N -0.400 119.291 119.800 -0.181 0.000 2.137 247 Q HA -0.184 4.156 4.340 -0.000 0.000 0.198 247 Q C 1.962 177.637 176.000 -0.542 0.000 0.960 247 Q CA 1.145 56.689 55.803 -0.432 0.000 0.847 247 Q CB -0.139 28.364 28.738 -0.391 0.000 0.915 247 Q HN 0.314 nan 8.270 nan 0.000 0.448 248 K N 1.285 121.594 120.400 -0.151 0.000 2.152 248 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 248 K C 1.747 178.390 176.600 0.073 0.000 1.048 248 K CA 1.268 57.603 56.287 0.080 0.000 0.933 248 K CB -0.269 32.297 32.500 0.110 0.000 0.721 248 K HN 0.195 nan 8.250 nan 0.000 0.447 249 A N 0.400 123.215 122.820 -0.008 0.000 1.872 249 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 249 A C 2.132 179.761 177.584 0.075 0.000 1.187 249 A CA 1.404 53.462 52.037 0.036 0.000 0.614 249 A CB -0.656 18.339 19.000 -0.009 0.000 0.826 249 A HN 0.291 nan 8.150 nan 0.000 0.442 250 L N -1.499 119.700 121.223 -0.040 0.000 2.079 250 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 250 L C 2.525 179.527 176.870 0.220 0.000 1.081 250 L CA 1.363 56.224 54.840 0.036 0.000 0.752 250 L CB -0.607 41.364 42.059 -0.147 0.000 0.896 250 L HN 0.459 nan 8.230 nan 0.000 0.433 251 F N 0.091 120.124 119.950 0.139 0.000 2.102 251 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 251 F C 2.437 178.308 175.800 0.119 0.000 1.105 251 F CA 0.625 58.692 58.000 0.111 0.000 1.239 251 F CB -0.251 38.792 39.000 0.071 0.000 0.991 251 F HN 0.173 nan 8.300 nan 0.000 0.474 252 D N 0.209 120.812 120.400 0.338 0.000 2.117 252 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 252 D C 1.901 178.414 176.300 0.355 0.000 0.982 252 D CA 1.137 55.306 54.000 0.283 0.000 0.828 252 D CB -0.681 40.276 40.800 0.261 0.000 0.967 252 D HN 0.207 nan 8.370 nan 0.000 0.464 253 F N 1.845 121.919 119.950 0.206 0.000 2.069 253 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 253 F C 2.177 178.099 175.800 0.204 0.000 1.113 253 F CA 1.194 59.304 58.000 0.184 0.000 1.214 253 F CB -0.507 38.560 39.000 0.112 0.000 0.978 253 F HN -0.147 nan 8.300 nan 0.000 0.474 254 L N 0.051 121.360 121.223 0.143 0.000 2.191 254 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 254 L C 2.461 179.358 176.870 0.043 0.000 1.103 254 L CA 1.366 56.271 54.840 0.108 0.000 0.769 254 L CB -0.690 41.541 42.059 0.287 0.000 0.908 254 L HN 0.119 nan 8.230 nan 0.000 0.438 255 K N -1.012 119.388 120.400 0.000 0.000 2.097 255 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 255 K C 2.084 178.501 176.600 -0.304 0.000 1.049 255 K CA 1.152 57.347 56.287 -0.155 0.000 0.933 255 K CB -0.009 32.351 32.500 -0.233 0.000 0.717 255 K HN 0.436 nan 8.250 nan 0.000 0.442 256 H N -1.218 117.775 119.070 -0.128 0.000 2.388 256 H HA 0.042 4.598 4.556 -0.000 0.000 0.304 256 H C 2.129 177.266 175.328 -0.319 0.000 1.049 256 H CA 0.792 56.732 56.048 -0.180 0.000 1.371 256 H CB 0.129 29.806 29.762 -0.142 0.000 1.436 256 H HN -0.008 nan 8.280 nan 0.000 0.544 257 R N 1.120 121.355 120.500 -0.441 0.000 2.105 257 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 257 R C 0.634 176.421 176.300 -0.855 0.000 1.135 257 R CA 1.383 57.027 56.100 -0.760 0.000 0.967 257 R CB -0.590 28.953 30.300 -1.261 0.000 0.861 257 R HN 0.163 nan 8.270 nan 0.000 0.442 258 F N 0.347 120.132 119.950 -0.276 0.000 2.791 258 F HA 0.345 4.872 4.527 -0.000 0.000 0.308 258 F C 0.021 175.682 175.800 -0.231 0.000 1.138 258 F CA -0.754 57.085 58.000 -0.268 0.000 1.294 258 F CB 0.013 38.870 39.000 -0.238 0.000 0.975 258 F HN 0.013 nan 8.300 nan 0.000 0.512 259 E N 0.504 120.636 120.200 -0.113 0.000 2.442 259 E HA 0.279 4.629 4.350 -0.000 0.000 0.262 259 E C 1.450 177.993 176.600 -0.095 0.000 1.004 259 E CA 1.197 57.534 56.400 -0.105 0.000 0.928 259 E CB 0.422 30.051 29.700 -0.118 0.000 0.937 259 E HN 0.542 nan 8.360 nan 0.000 0.446 260 G N 3.957 112.715 108.800 -0.069 0.000 2.205 260 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.261 260 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.261 260 G C 0.499 175.370 174.900 -0.049 0.000 0.980 260 G CA 0.691 45.757 45.100 -0.056 0.000 0.632 260 G HN 0.668 nan 8.290 nan 0.000 0.533 261 R N -1.042 119.419 120.500 -0.065 0.000 2.534 261 R HA 0.732 5.071 4.340 -0.000 0.000 0.438 261 R C 0.090 176.401 176.300 0.018 0.000 0.913 261 R CA -0.113 55.952 56.100 -0.058 0.000 1.130 261 R CB 0.328 30.384 30.300 -0.406 0.000 1.611 261 R HN 0.552 nan 8.270 nan 0.000 0.571 262 I N 0.915 121.497 120.570 0.020 0.000 2.913 262 I HA 0.481 4.651 4.170 -0.000 0.000 0.302 262 I C -1.524 174.598 176.117 0.008 0.000 1.246 262 I CA -0.796 60.521 61.300 0.029 0.000 1.010 262 I CB 2.609 40.623 38.000 0.024 0.000 1.259 262 I HN 0.277 nan 8.210 nan 0.000 0.434 263 S N 6.883 122.585 115.700 0.003 0.000 2.594 263 S HA 0.674 5.144 4.470 -0.000 0.000 0.296 263 S C -0.961 173.610 174.600 -0.048 0.000 1.124 263 S CA -0.664 57.524 58.200 -0.020 0.000 1.011 263 S CB 1.327 64.522 63.200 -0.008 0.000 1.016 263 S HN 0.461 nan 8.310 nan 0.000 0.485 264 I N 2.679 123.199 120.570 -0.084 0.000 2.355 264 I HA 0.466 4.636 4.170 -0.000 0.000 0.288 264 I C -0.008 176.009 176.117 -0.167 0.000 0.999 264 I CA -0.291 60.914 61.300 -0.158 0.000 1.163 264 I CB 1.900 39.774 38.000 -0.210 0.000 1.316 264 I HN 0.693 nan 8.210 nan 0.000 0.454 265 T N 6.108 120.564 114.554 -0.162 0.000 2.876 265 T HA 0.399 4.749 4.350 -0.000 0.000 0.289 265 T C -0.439 174.178 174.700 -0.139 0.000 1.014 265 T CA -0.637 61.389 62.100 -0.124 0.000 0.986 265 T CB 1.619 70.445 68.868 -0.069 0.000 1.021 265 T HN 0.610 nan 8.240 nan 0.000 0.458 266 R N 2.970 123.405 120.500 -0.108 0.000 2.441 266 R HA 0.587 4.926 4.340 -0.000 0.000 0.284 266 R C -1.292 174.982 176.300 -0.044 0.000 1.070 266 R CA -0.366 55.684 56.100 -0.083 0.000 1.047 266 R CB 0.534 30.800 30.300 -0.058 0.000 1.016 266 R HN 0.447 nan 8.270 nan 0.000 0.477 267 V N 4.799 124.698 119.914 -0.025 0.000 2.357 267 V HA 0.103 4.223 4.120 -0.000 0.000 0.281 267 V C 1.028 177.124 176.094 0.004 0.000 1.015 267 V CA -0.466 61.831 62.300 -0.005 0.000 0.827 267 V CB 1.203 33.029 31.823 0.005 0.000 1.018 267 V HN 1.098 nan 8.190 nan 0.000 0.432 268 T N 1.567 116.122 114.554 0.002 0.000 2.894 268 T HA 0.139 4.489 4.350 -0.000 0.000 0.258 268 T C 1.144 175.849 174.700 0.008 0.000 1.043 268 T CA 0.701 62.803 62.100 0.004 0.000 1.141 268 T CB 0.069 68.936 68.868 -0.001 0.000 0.873 268 T HN 0.834 nan 8.240 nan 0.000 0.449 269 A N 2.469 125.295 122.820 0.009 0.000 2.565 269 A HA 0.168 4.488 4.320 -0.000 0.000 0.237 269 A C 0.451 178.046 177.584 0.018 0.000 1.053 269 A CA -0.168 51.877 52.037 0.012 0.000 0.755 269 A CB -0.352 18.656 19.000 0.014 0.000 0.980 269 A HN 0.397 nan 8.150 nan 0.000 0.506 270 D N 2.879 123.290 120.400 0.018 0.000 2.541 270 D HA 0.042 4.682 4.640 -0.000 0.000 0.231 270 D C 1.507 177.823 176.300 0.027 0.000 1.163 270 D CA 0.024 54.038 54.000 0.022 0.000 1.077 270 D CB -0.452 40.359 40.800 0.019 0.000 1.110 270 D HN 0.509 nan 8.370 nan 0.000 0.499 271 I N -0.019 120.571 120.570 0.033 0.000 2.800 271 I HA -0.231 3.939 4.170 -0.000 0.000 0.266 271 I C 1.641 177.784 176.117 0.042 0.000 1.249 271 I CA 0.880 62.205 61.300 0.041 0.000 1.458 271 I CB -0.523 37.506 38.000 0.048 0.000 1.093 271 I HN 0.157 nan 8.210 nan 0.000 0.466 272 S N 1.541 117.263 115.700 0.038 0.000 2.507 272 S HA 0.039 4.509 4.470 -0.000 0.000 0.235 272 S C 1.706 176.325 174.600 0.031 0.000 0.988 272 S CA 0.478 58.701 58.200 0.038 0.000 0.944 272 S CB -0.631 62.591 63.200 0.037 0.000 0.762 272 S HN 0.655 nan 8.310 nan 0.000 0.526 273 L N 0.652 121.891 121.223 0.028 0.000 2.558 273 L HA 0.327 4.667 4.340 -0.000 0.000 0.225 273 L C 2.131 179.016 176.870 0.024 0.000 1.128 273 L CA 0.424 55.278 54.840 0.022 0.000 0.868 273 L CB -0.387 41.683 42.059 0.017 0.000 1.006 273 L HN 0.390 nan 8.230 nan 0.000 0.454 274 A N 0.427 123.266 122.820 0.033 0.000 2.426 274 A HA 0.040 4.360 4.320 -0.000 0.000 0.247 274 A C 0.535 178.143 177.584 0.041 0.000 1.389 274 A CA -0.081 51.979 52.037 0.038 0.000 1.129 274 A CB -0.830 18.203 19.000 0.055 0.000 0.928 274 A HN 0.202 nan 8.150 nan 0.000 0.557 275 K N 0.602 121.021 120.400 0.031 0.000 2.484 275 K HA 0.027 4.347 4.320 -0.000 0.000 0.280 275 K C 0.977 177.594 176.600 0.029 0.000 1.013 275 K CA -0.312 55.993 56.287 0.031 0.000 1.029 275 K CB 0.562 33.075 32.500 0.022 0.000 0.902 275 K HN 0.410 nan 8.250 nan 0.000 0.481 276 R N 1.245 121.766 120.500 0.035 0.000 2.133 276 R HA -0.240 4.100 4.340 -0.000 0.000 0.245 276 R C 2.399 178.709 176.300 0.017 0.000 1.137 276 R CA 2.568 58.687 56.100 0.031 0.000 0.947 276 R CB -0.632 29.691 30.300 0.039 0.000 0.865 276 R HN 0.843 nan 8.270 nan 0.000 0.437 277 S N 0.236 115.945 115.700 0.015 0.000 2.370 277 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 277 S C 2.246 176.848 174.600 0.005 0.000 1.033 277 S CA 1.697 59.902 58.200 0.009 0.000 1.011 277 S CB -0.815 62.390 63.200 0.009 0.000 0.852 277 S HN 0.109 nan 8.310 nan 0.000 0.457 278 V N 2.325 122.243 119.914 0.007 0.000 2.255 278 V HA -0.140 3.980 4.120 -0.000 0.000 0.247 278 V C 2.607 178.701 176.094 -0.000 0.000 1.051 278 V CA 2.021 64.323 62.300 0.004 0.000 1.018 278 V CB -0.880 30.947 31.823 0.007 0.000 0.641 278 V HN 0.465 nan 8.190 nan 0.000 0.445 279 L N 0.133 121.356 121.223 -0.000 0.000 2.201 279 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 279 L C 2.138 178.998 176.870 -0.017 0.000 1.105 279 L CA 1.006 55.840 54.840 -0.010 0.000 0.775 279 L CB -0.548 41.504 42.059 -0.012 0.000 0.913 279 L HN 0.369 nan 8.230 nan 0.000 0.440 280 N N -0.000 118.693 118.700 -0.011 0.000 2.521 280 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 280 N C 0.409 175.912 175.510 -0.013 0.000 1.146 280 N CA 0.246 53.288 53.050 -0.014 0.000 0.893 280 N CB -0.084 38.398 38.487 -0.008 0.000 0.975 280 N HN 0.474 nan 8.380 nan 0.000 0.451 294 R N 1.302 121.806 120.500 0.006 0.000 2.190 294 R HA 0.140 4.480 4.340 -0.000 0.000 0.209 294 R C 0.956 177.259 176.300 0.004 0.000 1.100 294 R CA 1.189 57.292 56.100 0.005 0.000 0.887 294 R CB -0.706 29.597 30.300 0.006 0.000 0.767 294 R HN 0.792 nan 8.270 nan 0.000 0.466 295 S N 0.444 116.147 115.700 0.006 0.000 2.580 295 S HA 0.021 4.491 4.470 -0.000 0.000 0.266 295 S C 0.046 174.649 174.600 0.005 0.000 1.354 295 S CA -0.196 58.007 58.200 0.005 0.000 1.008 295 S CB 1.039 64.243 63.200 0.008 0.000 0.898 295 S HN 0.557 nan 8.310 nan 0.000 0.555 296 S N 0.763 116.465 115.700 0.003 0.000 2.617 296 S HA 0.416 4.886 4.470 -0.000 0.000 0.283 296 S C 0.836 175.437 174.600 0.002 0.000 1.189 296 S CA -0.815 57.386 58.200 0.002 0.000 1.036 296 S CB 0.744 63.944 63.200 -0.000 0.000 1.014 296 S HN 0.426 nan 8.310 nan 0.000 0.522 297 L N 2.049 123.272 121.223 0.001 0.000 2.127 297 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 297 L C 2.716 179.584 176.870 -0.003 0.000 1.089 297 L CA 2.297 57.136 54.840 -0.001 0.000 0.757 297 L CB -1.334 40.724 42.059 -0.003 0.000 0.899 297 L HN 1.002 nan 8.230 nan 0.000 0.434 298 A N -1.502 121.315 122.820 -0.005 0.000 1.933 298 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 298 A C 2.344 179.925 177.584 -0.005 0.000 1.175 298 A CA 1.693 53.726 52.037 -0.007 0.000 0.628 298 A CB -0.488 18.507 19.000 -0.007 0.000 0.814 298 A HN 0.494 nan 8.150 nan 0.000 0.444 299 E N -0.150 120.049 120.200 -0.001 0.000 2.072 299 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 299 E C 2.045 178.648 176.600 0.006 0.000 0.982 299 E CA 1.265 57.666 56.400 0.001 0.000 0.803 299 E CB -0.071 29.631 29.700 0.002 0.000 0.755 299 E HN 0.355 nan 8.360 nan 0.000 0.453 300 V N 1.345 121.264 119.914 0.008 0.000 2.233 300 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 300 V C 2.616 178.718 176.094 0.014 0.000 1.050 300 V CA 2.236 64.545 62.300 0.014 0.000 1.010 300 V CB -0.705 31.127 31.823 0.015 0.000 0.637 300 V HN 0.284 nan 8.190 nan 0.000 0.444 301 Q N 0.394 120.196 119.800 0.002 0.000 2.152 301 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 301 Q C 2.346 178.340 176.000 -0.011 0.000 0.985 301 Q CA 2.417 58.213 55.803 -0.012 0.000 0.863 301 Q CB -0.771 27.953 28.738 -0.024 0.000 0.904 301 Q HN 0.574 nan 8.270 nan 0.000 0.422 302 S N -0.830 114.868 115.700 -0.004 0.000 2.382 302 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 302 S C 1.635 176.244 174.600 0.015 0.000 1.027 302 S CA 1.227 59.427 58.200 -0.001 0.000 0.991 302 S CB -0.220 62.980 63.200 -0.000 0.000 0.823 302 S HN 0.458 nan 8.310 nan 0.000 0.469 303 E N 0.633 120.847 120.200 0.023 0.000 2.072 303 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 303 E C 2.055 178.698 176.600 0.072 0.000 0.982 303 E CA 0.663 57.086 56.400 0.039 0.000 0.803 303 E CB -0.428 29.292 29.700 0.034 0.000 0.755 303 E HN 0.451 nan 8.360 nan 0.000 0.453 304 I N 2.006 122.624 120.570 0.081 0.000 2.163 304 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 304 I C 2.139 178.378 176.117 0.202 0.000 1.085 304 I CA 1.337 62.731 61.300 0.157 0.000 1.347 304 I CB -0.548 37.514 38.000 0.104 0.000 1.044 304 I HN 0.108 nan 8.210 nan 0.000 0.408 305 E N -0.355 119.883 120.200 0.062 0.000 2.058 305 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 305 E C 2.376 179.044 176.600 0.112 0.000 0.997 305 E CA 1.363 57.785 56.400 0.037 0.000 0.801 305 E CB -0.237 29.452 29.700 -0.020 0.000 0.746 305 E HN 0.354 nan 8.360 nan 0.000 0.450 306 R N 0.631 121.181 120.500 0.084 0.000 2.091 306 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 306 R C 2.204 178.561 176.300 0.095 0.000 1.136 306 R CA 1.341 57.483 56.100 0.071 0.000 0.959 306 R CB -0.096 30.229 30.300 0.043 0.000 0.856 306 R HN 0.116 nan 8.270 nan 0.000 0.437 307 I N 0.344 120.989 120.570 0.125 0.000 2.142 307 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 307 I C 2.156 178.334 176.117 0.101 0.000 1.078 307 I CA 1.474 62.831 61.300 0.095 0.000 1.343 307 I CB -1.374 36.686 38.000 0.099 0.000 1.046 307 I HN 0.113 nan 8.210 nan 0.000 0.405 308 F N 1.453 121.409 119.950 0.011 0.000 2.091 308 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 308 F C 2.671 178.472 175.800 0.002 0.000 1.103 308 F CA 2.008 60.015 58.000 0.011 0.000 1.228 308 F CB -0.596 38.410 39.000 0.010 0.000 0.984 308 F HN 0.114 nan 8.300 nan 0.000 0.477 309 E N 0.377 120.692 120.200 0.192 0.000 2.268 309 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 309 E C 2.052 178.684 176.600 0.053 0.000 0.995 309 E CA 0.896 57.355 56.400 0.098 0.000 0.836 309 E CB -0.419 29.322 29.700 0.068 0.000 0.763 309 E HN 0.421 nan 8.360 nan 0.000 0.491 310 L N -0.583 120.667 121.223 0.044 0.000 2.156 310 L HA -0.009 4.330 4.340 -0.000 0.000 0.208 310 L C 2.082 178.958 176.870 0.009 0.000 1.095 310 L CA 1.048 55.900 54.840 0.021 0.000 0.770 310 L CB -0.304 41.763 42.059 0.012 0.000 0.914 310 L HN 0.198 nan 8.230 nan 0.000 0.439 311 A N -1.095 121.718 122.820 -0.012 0.000 2.251 311 A HA -0.035 4.285 4.320 -0.000 0.000 0.209 311 A C 2.212 179.766 177.584 -0.050 0.000 1.187 311 A CA 0.078 52.093 52.037 -0.036 0.000 0.823 311 A CB -0.299 18.647 19.000 -0.090 0.000 0.846 311 A HN 0.187 nan 8.150 nan 0.000 0.486 312 R N 0.446 120.932 120.500 -0.023 0.000 2.094 312 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 312 R C 1.816 178.079 176.300 -0.062 0.000 1.137 312 R CA 2.085 58.165 56.100 -0.033 0.000 0.943 312 R CB -0.725 29.576 30.300 0.003 0.000 0.850 312 R HN 0.633 nan 8.270 nan 0.000 0.433 313 T N -1.126 113.411 114.554 -0.029 0.000 3.317 313 T HA 0.164 4.514 4.350 -0.000 0.000 0.250 313 T C 0.988 175.678 174.700 -0.017 0.000 1.106 313 T CA 0.028 62.116 62.100 -0.020 0.000 0.986 313 T CB -0.420 68.458 68.868 0.017 0.000 1.010 313 T HN 0.374 nan 8.240 nan 0.000 0.560 314 L N -0.802 120.377 121.223 -0.075 0.000 3.865 314 L HA -0.191 4.149 4.340 -0.000 0.000 0.408 314 L C 0.208 177.120 176.870 0.069 0.000 1.209 314 L CA 0.247 55.009 54.840 -0.130 0.000 0.940 314 L CB -1.912 39.931 42.059 -0.359 0.000 1.971 314 L HN 0.529 nan 8.230 nan 0.000 0.899 315 Q N 0.256 120.142 119.800 0.142 0.000 2.221 315 Q HA 0.528 4.868 4.340 -0.000 0.000 0.242 315 Q C 0.251 176.404 176.000 0.255 0.000 0.940 315 Q CA -0.794 55.182 55.803 0.289 0.000 0.896 315 Q CB 1.988 30.832 28.738 0.177 0.000 1.226 315 Q HN 0.278 nan 8.270 nan 0.000 0.463 316 L N 1.425 122.836 121.223 0.314 0.000 2.410 316 L HA 0.150 4.490 4.340 -0.000 0.000 0.273 316 L C -0.413 176.510 176.870 0.088 0.000 1.152 316 L CA -0.302 54.651 54.840 0.188 0.000 0.855 316 L CB 0.586 42.691 42.059 0.076 0.000 1.129 316 L HN 0.223 nan 8.230 nan 0.000 0.463 317 V N 4.997 124.951 119.914 0.066 0.000 2.384 317 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 317 V C -0.061 176.036 176.094 0.006 0.000 1.020 317 V CA -0.586 61.726 62.300 0.021 0.000 0.850 317 V CB 1.926 33.752 31.823 0.004 0.000 0.987 317 V HN 0.407 nan 8.190 nan 0.000 0.436 318 V N 6.440 126.344 119.914 -0.016 0.000 2.495 318 V HA 0.556 4.676 4.120 -0.000 0.000 0.298 318 V C -0.279 175.767 176.094 -0.079 0.000 1.031 318 V CA -0.570 61.721 62.300 -0.016 0.000 0.871 318 V CB 1.863 33.687 31.823 0.001 0.000 0.988 318 V HN 0.637 nan 8.190 nan 0.000 0.432 319 L N 3.223 124.422 121.223 -0.040 0.000 2.334 319 L HA 0.630 4.970 4.340 -0.000 0.000 0.276 319 L C -0.547 176.284 176.870 -0.064 0.000 1.014 319 L CA -0.497 54.304 54.840 -0.065 0.000 0.815 319 L CB 2.019 44.074 42.059 -0.007 0.000 1.268 319 L HN 0.560 nan 8.230 nan 0.000 0.428 320 D N 2.660 122.985 120.400 -0.125 0.000 2.458 320 D HA 0.387 5.027 4.640 -0.000 0.000 0.258 320 D C -0.656 175.661 176.300 0.030 0.000 1.134 320 D CA -0.222 53.755 54.000 -0.038 0.000 0.915 320 D CB 1.418 42.097 40.800 -0.201 0.000 1.028 320 D HN 0.545 nan 8.370 nan 0.000 0.508 321 A N 3.402 126.266 122.820 0.074 0.000 2.341 321 A HA 0.271 4.591 4.320 -0.000 0.000 0.326 321 A C 0.951 178.578 177.584 0.072 0.000 1.402 321 A CA -0.598 51.474 52.037 0.058 0.000 0.957 321 A CB 0.428 19.462 19.000 0.056 0.000 1.151 321 A HN 0.400 nan 8.150 nan 0.000 0.533 322 D N 2.005 122.437 120.400 0.055 0.000 2.263 322 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 322 D C 1.796 178.123 176.300 0.046 0.000 0.971 322 D CA 2.074 56.104 54.000 0.050 0.000 0.867 322 D CB -0.117 40.697 40.800 0.024 0.000 0.929 322 D HN 0.692 nan 8.370 nan 0.000 0.492 323 T N -1.425 113.155 114.554 0.043 0.000 3.081 323 T HA 0.092 4.442 4.350 -0.000 0.000 0.255 323 T C 0.880 175.615 174.700 0.057 0.000 1.113 323 T CA -0.205 61.921 62.100 0.043 0.000 1.082 323 T CB 0.000 68.888 68.868 0.034 0.000 0.939 323 T HN -0.133 nan 8.240 nan 0.000 0.506 324 I N 3.118 123.728 120.570 0.067 0.000 2.297 324 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 324 I C 0.674 176.845 176.117 0.090 0.000 1.033 324 I CA -0.465 60.881 61.300 0.077 0.000 1.253 324 I CB 0.940 38.984 38.000 0.072 0.000 1.396 324 I HN 0.053 nan 8.210 nan 0.000 0.476 325 N N 3.143 121.906 118.700 0.104 0.000 2.210 325 N HA 0.061 4.801 4.740 -0.000 0.000 0.203 325 N C -0.142 175.448 175.510 0.133 0.000 1.175 325 N CA 0.005 53.123 53.050 0.114 0.000 0.894 325 N CB 0.537 39.095 38.487 0.118 0.000 1.041 325 N HN 0.569 nan 8.380 nan 0.000 0.506 326 H N 0.931 120.021 119.070 0.032 0.000 2.717 326 H HA 0.267 4.823 4.556 -0.000 0.000 0.366 326 H C -1.788 173.528 175.328 -0.020 0.000 1.132 326 H CA -1.442 54.609 56.048 0.006 0.000 1.180 326 H CB 2.703 32.456 29.762 -0.015 0.000 1.678 326 H HN -0.214 nan 8.280 nan 0.000 0.537 327 P HA -0.172 nan 4.420 nan 0.000 0.218 327 P C 0.896 178.177 177.300 -0.031 0.000 1.148 327 P CA 1.586 64.561 63.100 -0.209 0.000 0.822 327 P CB 0.082 31.485 31.700 -0.494 0.000 0.784 328 A N 0.393 123.332 122.820 0.197 0.000 2.076 328 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 328 A C 2.185 179.822 177.584 0.088 0.000 1.160 328 A CA 1.313 53.446 52.037 0.161 0.000 0.653 328 A CB -1.255 17.858 19.000 0.188 0.000 0.801 328 A HN 0.283 nan 8.150 nan 0.000 0.455 329 Q N -0.983 118.878 119.800 0.101 0.000 2.488 329 Q HA 0.141 4.481 4.340 -0.000 0.000 0.211 329 Q C 0.889 176.918 176.000 0.049 0.000 0.967 329 Q CA 0.604 56.445 55.803 0.062 0.000 0.926 329 Q CB -0.047 28.733 28.738 0.070 0.000 0.992 329 Q HN 0.664 nan 8.270 nan 0.000 0.506 330 L N -1.230 120.019 121.223 0.043 0.000 3.135 330 L HA 0.182 4.522 4.340 -0.000 0.000 0.279 330 L C 1.392 178.285 176.870 0.038 0.000 1.200 330 L CA -0.069 54.796 54.840 0.042 0.000 1.016 330 L CB 0.614 42.697 42.059 0.041 0.000 1.391 330 L HN 0.019 nan 8.230 nan 0.000 0.588 331 S N 0.122 115.839 115.700 0.028 0.000 2.382 331 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 331 S C 1.995 176.615 174.600 0.033 0.000 1.027 331 S CA 1.349 59.563 58.200 0.023 0.000 0.991 331 S CB -0.045 63.161 63.200 0.010 0.000 0.823 331 S HN 0.271 nan 8.310 nan 0.000 0.469 332 K N 1.384 121.804 120.400 0.033 0.000 2.426 332 K HA 0.151 4.471 4.320 -0.000 0.000 0.193 332 K C 1.145 177.774 176.600 0.047 0.000 1.028 332 K CA 0.534 56.842 56.287 0.035 0.000 1.047 332 K CB -0.345 32.171 32.500 0.026 0.000 0.821 332 K HN 0.800 nan 8.250 nan 0.000 0.513 333 T N -1.138 113.451 114.554 0.057 0.000 2.788 333 T HA 0.108 4.457 4.350 -0.000 0.000 0.280 333 T C 1.199 175.960 174.700 0.102 0.000 0.984 333 T CA 0.031 62.176 62.100 0.076 0.000 0.972 333 T CB 1.384 70.299 68.868 0.078 0.000 1.039 333 T HN 0.156 nan 8.240 nan 0.000 0.530 334 S N -0.258 115.526 115.700 0.140 0.000 2.597 334 S HA 0.184 4.654 4.470 -0.000 0.000 0.224 334 S C 1.500 176.242 174.600 0.237 0.000 0.955 334 S CA -0.495 57.825 58.200 0.201 0.000 0.933 334 S CB -0.747 62.597 63.200 0.239 0.000 0.788 334 S HN 0.635 nan 8.310 nan 0.000 0.488 335 L N 0.812 122.132 121.223 0.162 0.000 2.341 335 L HA 0.309 4.649 4.340 -0.000 0.000 0.214 335 L C 1.660 178.565 176.870 0.058 0.000 1.115 335 L CA 0.353 55.243 54.840 0.084 0.000 0.820 335 L CB -0.773 41.326 42.059 0.066 0.000 0.944 335 L HN 0.477 nan 8.230 nan 0.000 0.452 336 A N 0.316 123.205 122.820 0.115 0.000 2.415 336 A HA -0.158 4.162 4.320 -0.000 0.000 0.292 336 A C -1.948 175.677 177.584 0.068 0.000 1.452 336 A CA -0.002 52.136 52.037 0.168 0.000 0.750 336 A CB -1.951 17.271 19.000 0.370 0.000 1.099 336 A HN 0.259 nan 8.150 nan 0.000 0.391 337 P HA 0.348 nan 4.420 nan 0.000 0.272 337 P C 0.009 177.283 177.300 -0.044 0.000 1.240 337 P CA -0.180 62.906 63.100 -0.022 0.000 0.791 337 P CB 0.709 32.410 31.700 0.002 0.000 0.978 338 I N 1.311 121.830 120.570 -0.085 0.000 2.281 338 I HA 0.095 4.265 4.170 -0.000 0.000 0.293 338 I C 0.105 176.195 176.117 -0.045 0.000 1.085 338 I CA -0.726 60.517 61.300 -0.095 0.000 1.257 338 I CB 0.803 38.718 38.000 -0.142 0.000 1.430 338 I HN -0.007 nan 8.210 nan 0.000 0.489 339 V N 7.853 127.760 119.914 -0.012 0.000 2.455 339 V HA 0.165 4.285 4.120 -0.000 0.000 0.273 339 V C 0.261 176.381 176.094 0.043 0.000 1.045 339 V CA -0.434 61.893 62.300 0.044 0.000 0.976 339 V CB 1.332 33.203 31.823 0.079 0.000 0.993 339 V HN 0.324 nan 8.190 nan 0.000 0.475 340 V N 6.061 125.989 119.914 0.024 0.000 2.357 340 V HA 0.268 4.388 4.120 -0.000 0.000 0.284 340 V C -0.603 175.504 176.094 0.022 0.000 1.018 340 V CA -0.716 61.562 62.300 -0.036 0.000 0.841 340 V CB 1.384 33.164 31.823 -0.071 0.000 0.991 340 V HN 0.743 nan 8.190 nan 0.000 0.437 341 Y N 6.012 126.166 120.300 -0.244 0.000 2.535 341 Y HA 0.417 4.967 4.550 -0.000 0.000 0.349 341 Y C 0.107 175.828 175.900 -0.298 0.000 0.992 341 Y CA -1.256 56.606 58.100 -0.397 0.000 1.248 341 Y CB 1.082 38.964 38.460 -0.963 0.000 1.124 341 Y HN 0.389 nan 8.280 nan 0.000 0.520 342 V N 7.842 127.729 119.914 -0.044 0.000 2.326 342 V HA 0.115 4.235 4.120 -0.000 0.000 0.249 342 V C 0.278 176.182 176.094 -0.316 0.000 1.114 342 V CA -0.306 61.884 62.300 -0.184 0.000 1.028 342 V CB -0.406 31.355 31.823 -0.103 0.000 1.170 342 V HN 0.585 nan 8.190 nan 0.000 0.494 343 K N 5.192 125.196 120.400 -0.660 0.000 2.185 343 K HA 0.578 4.898 4.320 -0.000 0.000 0.269 343 K C -0.792 175.590 176.600 -0.363 0.000 0.987 343 K CA -0.705 55.127 56.287 -0.758 0.000 0.865 343 K CB 1.209 32.860 32.500 -1.415 0.000 1.090 343 K HN 0.540 nan 8.250 nan 0.000 0.450 344 I N 4.348 124.788 120.570 -0.217 0.000 2.330 344 I HA 0.043 4.213 4.170 -0.000 0.000 0.286 344 I C 1.076 177.126 176.117 -0.111 0.000 1.025 344 I CA -0.334 60.886 61.300 -0.134 0.000 1.197 344 I CB 1.687 39.639 38.000 -0.080 0.000 1.358 344 I HN 0.797 nan 8.210 nan 0.000 0.467 345 S N 3.107 118.739 115.700 -0.113 0.000 2.368 345 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 345 S C 1.105 175.678 174.600 -0.044 0.000 1.044 345 S CA 1.433 59.585 58.200 -0.079 0.000 1.062 345 S CB -0.078 63.078 63.200 -0.072 0.000 0.931 345 S HN 0.710 nan 8.310 nan 0.000 0.440 346 S N 1.315 116.991 115.700 -0.039 0.000 2.452 346 S HA 0.316 4.786 4.470 -0.000 0.000 0.284 346 S C -2.016 172.573 174.600 -0.019 0.000 1.171 346 S CA -1.887 56.298 58.200 -0.024 0.000 1.064 346 S CB 1.149 64.335 63.200 -0.023 0.000 0.967 346 S HN -0.060 nan 8.310 nan 0.000 0.484 347 P HA -0.051 nan 4.420 nan 0.000 0.216 347 P C 1.679 178.974 177.300 -0.009 0.000 1.150 347 P CA 1.600 64.697 63.100 -0.005 0.000 0.837 347 P CB 0.053 31.754 31.700 0.002 0.000 0.786 348 K N -0.181 120.213 120.400 -0.010 0.000 2.057 348 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 348 K C 2.135 178.727 176.600 -0.014 0.000 1.049 348 K CA 1.944 58.224 56.287 -0.011 0.000 0.931 348 K CB -1.852 30.641 32.500 -0.011 0.000 0.714 348 K HN -0.021 nan 8.250 nan 0.000 0.440 349 V N 1.145 121.048 119.914 -0.018 0.000 2.392 349 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 349 V C 2.418 178.500 176.094 -0.020 0.000 1.059 349 V CA 1.812 64.099 62.300 -0.021 0.000 1.051 349 V CB -0.392 31.414 31.823 -0.029 0.000 0.658 349 V HN 0.555 nan 8.190 nan 0.000 0.455 350 L N -0.498 120.713 121.223 -0.019 0.000 2.005 350 L HA -0.247 4.093 4.340 -0.000 0.000 0.207 350 L C 2.697 179.558 176.870 -0.015 0.000 1.072 350 L CA 2.219 57.049 54.840 -0.017 0.000 0.744 350 L CB -0.372 41.679 42.059 -0.013 0.000 0.895 350 L HN 0.419 nan 8.230 nan 0.000 0.433 351 Q N -0.261 119.531 119.800 -0.014 0.000 2.029 351 Q HA -0.334 4.006 4.340 -0.000 0.000 0.209 351 Q C 2.378 178.371 176.000 -0.012 0.000 0.999 351 Q CA 3.249 59.044 55.803 -0.013 0.000 0.857 351 Q CB -0.122 28.609 28.738 -0.012 0.000 0.926 351 Q HN 0.469 nan 8.270 nan 0.000 0.415 352 R N 0.778 121.272 120.500 -0.011 0.000 2.080 352 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 352 R C 2.241 178.536 176.300 -0.008 0.000 1.137 352 R CA 1.741 57.835 56.100 -0.010 0.000 0.943 352 R CB -1.803 28.491 30.300 -0.011 0.000 0.846 352 R HN 0.521 nan 8.270 nan 0.000 0.431 353 L N 0.016 121.233 121.223 -0.010 0.000 1.990 353 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 353 L C 2.765 179.635 176.870 -0.002 0.000 1.072 353 L CA 2.206 57.041 54.840 -0.008 0.000 0.755 353 L CB -0.376 41.675 42.059 -0.012 0.000 0.889 353 L HN 0.458 nan 8.230 nan 0.000 0.432 354 I N -0.521 120.047 120.570 -0.003 0.000 2.179 354 I HA -0.347 3.823 4.170 -0.000 0.000 0.242 354 I C 2.500 178.620 176.117 0.006 0.000 1.088 354 I CA 1.340 62.642 61.300 0.002 0.000 1.357 354 I CB -0.390 37.603 38.000 -0.011 0.000 1.051 354 I HN 0.240 nan 8.210 nan 0.000 0.409 355 K N 0.941 121.340 120.400 -0.001 0.000 2.089 355 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 355 K C 1.874 178.476 176.600 0.004 0.000 1.048 355 K CA 1.955 58.242 56.287 -0.001 0.000 0.926 355 K CB -0.400 32.097 32.500 -0.005 0.000 0.714 355 K HN 0.389 nan 8.250 nan 0.000 0.448 356 S N 0.693 116.396 115.700 0.004 0.000 2.894 356 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 356 S C 1.100 175.708 174.600 0.013 0.000 0.971 356 S CA 0.357 58.561 58.200 0.006 0.000 1.005 356 S CB 0.015 63.217 63.200 0.003 0.000 0.799 356 S HN 0.135 nan 8.310 nan 0.000 0.527 357 R N 0.646 121.158 120.500 0.020 0.000 2.437 357 R HA 0.353 4.693 4.340 -0.000 0.000 0.257 357 R C 1.214 177.535 176.300 0.034 0.000 0.927 357 R CA 0.548 56.667 56.100 0.032 0.000 1.078 357 R CB 0.039 30.366 30.300 0.046 0.000 1.161 357 R HN 0.601 nan 8.270 nan 0.000 0.529 358 G N 0.204 109.018 108.800 0.022 0.000 2.795 358 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.664 358 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.664 358 G C 0.638 175.548 174.900 0.016 0.000 1.381 358 G CA -0.010 45.102 45.100 0.019 0.000 0.853 358 G HN 0.232 nan 8.290 nan 0.000 0.545 359 K N -0.809 119.595 120.400 0.007 0.000 2.360 359 K HA 0.210 4.530 4.320 -0.000 0.000 0.201 359 K C 2.682 179.276 176.600 -0.011 0.000 1.046 359 K CA 2.557 58.837 56.287 -0.010 0.000 0.945 359 K CB -0.572 31.919 32.500 -0.015 0.000 0.750 359 K HN 2.204 nan 8.250 nan 0.000 0.464 360 S N -0.532 115.187 115.700 0.031 0.000 2.720 360 S HA 0.012 4.482 4.470 -0.000 0.000 0.222 360 S C 1.243 175.945 174.600 0.169 0.000 0.958 360 S CA 0.611 58.861 58.200 0.083 0.000 0.943 360 S CB 0.187 63.441 63.200 0.090 0.000 0.779 360 S HN 0.553 nan 8.310 nan 0.000 0.526 361 Q N -1.069 118.796 119.800 0.108 0.000 2.010 361 Q HA 0.374 4.714 4.340 -0.000 0.000 0.215 361 Q C 1.840 177.869 176.000 0.047 0.000 0.697 361 Q CA 0.810 56.706 55.803 0.154 0.000 0.855 361 Q CB -0.280 28.531 28.738 0.122 0.000 1.235 361 Q HN 0.512 nan 8.270 nan 0.000 0.442 362 A N 1.851 124.671 122.820 -0.001 0.000 1.969 362 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 362 A C 2.281 179.825 177.584 -0.067 0.000 1.169 362 A CA 2.398 54.418 52.037 -0.027 0.000 0.635 362 A CB -0.405 18.581 19.000 -0.024 0.000 0.810 362 A HN 0.314 nan 8.150 nan 0.000 0.445 363 K N -0.670 119.648 120.400 -0.137 0.000 2.025 363 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 363 K C 1.615 178.085 176.600 -0.217 0.000 1.049 363 K CA 1.488 57.642 56.287 -0.221 0.000 0.933 363 K CB -1.132 31.150 32.500 -0.363 0.000 0.714 363 K HN 0.754 nan 8.250 nan 0.000 0.438 364 H N 0.101 119.168 119.070 -0.005 0.000 2.572 364 H HA 0.097 4.653 4.556 -0.000 0.000 0.278 364 H C 1.767 176.999 175.328 -0.161 0.000 1.050 364 H CA 0.389 56.400 56.048 -0.061 0.000 1.168 364 H CB -0.210 29.544 29.762 -0.014 0.000 1.316 364 H HN 0.287 nan 8.280 nan 0.000 0.610 365 L N 1.410 122.612 121.223 -0.036 0.000 1.970 365 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 365 L C 1.690 178.521 176.870 -0.066 0.000 1.071 365 L CA 1.618 56.424 54.840 -0.057 0.000 0.751 365 L CB -0.536 41.499 42.059 -0.040 0.000 0.889 365 L HN 0.087 nan 8.230 nan 0.000 0.432 366 N N 0.136 118.811 118.700 -0.042 0.000 2.049 366 N HA -0.211 4.529 4.740 -0.000 0.000 0.198 366 N C 1.757 177.242 175.510 -0.041 0.000 1.030 366 N CA 2.257 55.289 53.050 -0.031 0.000 0.870 366 N CB -1.194 37.285 38.487 -0.013 0.000 1.045 366 N HN 0.522 nan 8.380 nan 0.000 0.434 367 V N -1.727 118.155 119.914 -0.054 0.000 3.383 367 V HA -0.069 4.051 4.120 -0.000 0.000 0.272 367 V C 1.477 177.497 176.094 -0.122 0.000 1.181 367 V CA 1.215 63.476 62.300 -0.065 0.000 1.171 367 V CB -0.772 31.024 31.823 -0.045 0.000 0.800 367 V HN 0.247 nan 8.190 nan 0.000 0.515 368 Q N -1.431 118.287 119.800 -0.137 0.000 2.442 368 Q HA 0.240 4.580 4.340 -0.000 0.000 0.228 368 Q C 2.086 178.056 176.000 -0.051 0.000 0.902 368 Q CA 0.350 56.076 55.803 -0.128 0.000 0.933 368 Q CB 0.056 28.687 28.738 -0.179 0.000 1.071 368 Q HN 0.451 nan 8.270 nan 0.000 0.562 369 M N 0.735 120.312 119.600 -0.037 0.000 2.099 369 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 369 M C 2.476 178.779 176.300 0.005 0.000 1.067 369 M CA 1.330 56.623 55.300 -0.012 0.000 1.124 369 M CB -0.998 31.596 32.600 -0.011 0.000 1.353 369 M HN 0.192 nan 8.290 nan 0.000 0.410 370 V N -0.889 119.027 119.914 0.002 0.000 2.255 370 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 370 V C 2.523 178.634 176.094 0.028 0.000 1.051 370 V CA 1.917 64.226 62.300 0.014 0.000 1.018 370 V CB -2.143 29.685 31.823 0.010 0.000 0.641 370 V HN 0.353 nan 8.190 nan 0.000 0.445 371 A N 0.948 123.783 122.820 0.025 0.000 1.917 371 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 371 A C 2.498 180.123 177.584 0.068 0.000 1.182 371 A CA 3.182 55.248 52.037 0.048 0.000 0.633 371 A CB -1.213 17.812 19.000 0.043 0.000 0.819 371 A HN 1.044 nan 8.150 nan 0.000 0.448 372 A N -0.241 122.612 122.820 0.056 0.000 1.898 372 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 372 A C 1.834 179.471 177.584 0.088 0.000 1.181 372 A CA 2.075 54.158 52.037 0.077 0.000 0.620 372 A CB -0.667 18.363 19.000 0.052 0.000 0.819 372 A HN 0.605 nan 8.150 nan 0.000 0.442 373 D N -0.468 119.970 120.400 0.064 0.000 2.178 373 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 373 D C 1.840 178.188 176.300 0.080 0.000 0.974 373 D CA 1.546 55.585 54.000 0.065 0.000 0.841 373 D CB -0.118 40.708 40.800 0.044 0.000 0.953 373 D HN 0.469 nan 8.370 nan 0.000 0.478 374 K N -0.211 120.238 120.400 0.081 0.000 2.026 374 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 374 K C 2.292 178.982 176.600 0.151 0.000 1.048 374 K CA 1.014 57.359 56.287 0.097 0.000 0.929 374 K CB -0.202 32.348 32.500 0.083 0.000 0.713 374 K HN 0.249 nan 8.250 nan 0.000 0.439 375 L N 0.560 121.866 121.223 0.139 0.000 2.083 375 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 375 L C 2.552 179.485 176.870 0.106 0.000 1.083 375 L CA 0.951 55.833 54.840 0.070 0.000 0.752 375 L CB -0.556 41.462 42.059 -0.067 0.000 0.899 375 L HN 0.220 nan 8.230 nan 0.000 0.433 376 A N 0.256 123.172 122.820 0.160 0.000 2.019 376 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 376 A C 2.215 179.888 177.584 0.149 0.000 1.164 376 A CA 1.743 53.888 52.037 0.179 0.000 0.644 376 A CB -0.414 18.664 19.000 0.130 0.000 0.805 376 A HN 0.676 nan 8.150 nan 0.000 0.449 377 Q N -1.732 118.144 119.800 0.126 0.000 2.402 377 Q HA 0.107 4.447 4.340 -0.000 0.000 0.206 377 Q C 0.873 176.943 176.000 0.116 0.000 0.919 377 Q CA 0.349 56.215 55.803 0.105 0.000 0.923 377 Q CB -0.709 28.075 28.738 0.077 0.000 1.048 377 Q HN 0.434 nan 8.270 nan 0.000 0.515 378 C N 4.783 124.173 119.300 0.150 0.000 2.633 378 C HA 0.231 4.691 4.460 -0.000 0.000 0.415 378 C C -1.756 173.298 174.990 0.106 0.000 1.393 378 C CA -1.761 57.327 59.018 0.117 0.000 1.700 378 C CB 0.053 27.829 27.740 0.061 0.000 2.541 378 C HN 0.404 nan 8.230 nan 0.000 0.603 379 P HA 0.109 nan 4.420 nan 0.000 0.264 379 P C -1.904 175.423 177.300 0.046 0.000 1.193 379 P CA -0.760 62.364 63.100 0.039 0.000 0.763 379 P CB 0.323 32.022 31.700 -0.001 0.000 0.810 380 P HA -0.190 nan 4.420 nan 0.000 0.218 380 P C 1.051 178.451 177.300 0.166 0.000 1.146 380 P CA 1.448 64.732 63.100 0.307 0.000 0.813 380 P CB 0.203 32.040 31.700 0.229 0.000 0.778 381 E N 0.333 120.559 120.200 0.043 0.000 2.118 381 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 381 E C 2.065 178.619 176.600 -0.077 0.000 0.992 381 E CA 0.911 57.315 56.400 0.006 0.000 0.804 381 E CB -1.029 28.669 29.700 -0.003 0.000 0.741 381 E HN 0.307 nan 8.360 nan 0.000 0.458 382 L N -0.189 120.880 121.223 -0.257 0.000 2.549 382 L HA 0.002 4.342 4.340 -0.000 0.000 0.229 382 L C 0.081 176.643 176.870 -0.514 0.000 1.158 382 L CA 0.213 54.793 54.840 -0.433 0.000 0.842 382 L CB -0.233 41.442 42.059 -0.640 0.000 0.952 382 L HN 0.025 nan 8.230 nan 0.000 0.452 383 F N -0.991 118.924 119.950 -0.058 0.000 2.480 383 F HA 0.216 4.743 4.527 -0.000 0.000 0.329 383 F C 1.201 176.975 175.800 -0.043 0.000 1.091 383 F CA -0.820 57.144 58.000 -0.060 0.000 0.972 383 F CB 1.393 40.378 39.000 -0.025 0.000 1.150 383 F HN -0.160 nan 8.300 nan 0.000 0.467 384 D N 0.881 121.348 120.400 0.111 0.000 2.262 384 D HA 0.098 4.738 4.640 -0.000 0.000 0.212 384 D C -0.076 176.113 176.300 -0.185 0.000 0.964 384 D CA 1.234 55.223 54.000 -0.019 0.000 0.875 384 D CB 0.952 41.709 40.800 -0.072 0.000 0.996 384 D HN 0.071 nan 8.370 nan 0.000 0.497 385 V N 1.389 121.158 119.914 -0.242 0.000 2.925 385 V HA 0.415 4.535 4.120 -0.000 0.000 0.311 385 V C -0.591 175.390 176.094 -0.188 0.000 1.104 385 V CA -0.714 61.371 62.300 -0.358 0.000 0.954 385 V CB 2.939 34.345 31.823 -0.695 0.000 1.022 385 V HN -0.076 nan 8.190 nan 0.000 0.427 386 I N 4.508 124.985 120.570 -0.155 0.000 2.439 386 I HA 0.402 4.572 4.170 -0.000 0.000 0.283 386 I C -0.736 175.283 176.117 -0.162 0.000 1.023 386 I CA -0.335 60.860 61.300 -0.175 0.000 1.100 386 I CB 1.707 39.639 38.000 -0.113 0.000 1.238 386 I HN 0.349 nan 8.210 nan 0.000 0.445 387 L N 6.525 127.598 121.223 -0.252 0.000 2.352 387 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 387 L C -0.284 176.453 176.870 -0.221 0.000 1.109 387 L CA -0.284 54.459 54.840 -0.161 0.000 0.952 387 L CB -0.060 41.894 42.059 -0.176 0.000 1.314 387 L HN 0.626 nan 8.230 nan 0.000 0.427 388 D N 0.820 121.123 120.400 -0.161 0.000 3.018 388 D HA 0.233 4.873 4.640 -0.000 0.000 0.331 388 D C -0.114 176.118 176.300 -0.113 0.000 1.334 388 D CA -0.497 53.391 54.000 -0.186 0.000 0.900 388 D CB 0.610 41.286 40.800 -0.207 0.000 1.059 388 D HN 0.218 nan 8.370 nan 0.000 0.498 389 E N -0.222 119.921 120.200 -0.095 0.000 2.204 389 E HA 0.331 4.681 4.350 -0.000 0.000 0.276 389 E C 0.851 177.403 176.600 -0.079 0.000 0.974 389 E CA -0.600 55.755 56.400 -0.076 0.000 0.815 389 E CB 1.471 31.135 29.700 -0.061 0.000 1.119 389 E HN 0.109 nan 8.360 nan 0.000 0.393 390 N N 1.141 119.800 118.700 -0.068 0.000 2.120 390 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 390 N C -0.048 175.425 175.510 -0.061 0.000 1.024 390 N CA 0.652 53.665 53.050 -0.061 0.000 0.852 390 N CB 0.199 38.655 38.487 -0.051 0.000 1.003 390 N HN 0.371 nan 8.380 nan 0.000 0.424 391 Q N 1.049 120.812 119.800 -0.063 0.000 2.256 391 Q HA 0.091 4.431 4.340 -0.000 0.000 0.254 391 Q C 0.706 176.656 176.000 -0.083 0.000 0.916 391 Q CA -0.175 55.588 55.803 -0.066 0.000 0.932 391 Q CB 2.175 30.877 28.738 -0.061 0.000 1.207 391 Q HN 0.208 nan 8.270 nan 0.000 0.426 392 L N 3.137 124.308 121.223 -0.087 0.000 2.191 392 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 392 L C 1.299 178.077 176.870 -0.153 0.000 1.103 392 L CA 1.871 56.646 54.840 -0.110 0.000 0.769 392 L CB 0.102 42.105 42.059 -0.093 0.000 0.908 392 L HN 0.536 nan 8.230 nan 0.000 0.438 393 E N -0.329 119.788 120.200 -0.138 0.000 2.150 393 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 393 E C 1.699 178.187 176.600 -0.187 0.000 0.985 393 E CA 1.240 57.534 56.400 -0.176 0.000 0.814 393 E CB -0.209 29.424 29.700 -0.112 0.000 0.752 393 E HN 0.524 nan 8.360 nan 0.000 0.466 394 D N -0.294 120.031 120.400 -0.125 0.000 2.234 394 D HA 0.044 4.684 4.640 -0.000 0.000 0.205 394 D C 1.702 177.959 176.300 -0.071 0.000 0.962 394 D CA 1.057 55.004 54.000 -0.088 0.000 0.855 394 D CB -0.093 40.669 40.800 -0.065 0.000 0.951 394 D HN 0.194 nan 8.370 nan 0.000 0.500 395 A N -0.023 122.736 122.820 -0.102 0.000 1.898 395 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 395 A C 2.335 179.847 177.584 -0.120 0.000 1.181 395 A CA 1.061 53.051 52.037 -0.078 0.000 0.620 395 A CB -0.969 17.962 19.000 -0.114 0.000 0.819 395 A HN 0.349 nan 8.150 nan 0.000 0.442 396 C N -1.046 118.070 119.300 -0.307 0.000 2.413 396 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 396 C C 2.713 177.529 174.990 -0.290 0.000 1.228 396 C CA 1.501 60.139 59.018 -0.633 0.000 1.731 396 C CB -1.091 25.655 27.740 -1.655 0.000 2.042 396 C HN 0.696 nan 8.230 nan 0.000 0.468 397 E N -0.433 119.654 120.200 -0.188 0.000 2.153 397 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 397 E C 1.915 178.633 176.600 0.196 0.000 0.988 397 E CA 1.117 57.560 56.400 0.072 0.000 0.811 397 E CB -0.563 29.155 29.700 0.030 0.000 0.746 397 E HN 0.813 nan 8.360 nan 0.000 0.466 398 H N -1.050 118.042 119.070 0.035 0.000 2.357 398 H HA -0.101 4.455 4.556 -0.000 0.000 0.301 398 H C 2.061 177.476 175.328 0.145 0.000 1.082 398 H CA 1.132 57.221 56.048 0.069 0.000 1.342 398 H CB 0.075 29.842 29.762 0.008 0.000 1.389 398 H HN 0.202 nan 8.280 nan 0.000 0.511 399 L N 1.199 122.479 121.223 0.094 0.000 2.027 399 L HA -0.057 4.283 4.340 -0.000 0.000 0.206 399 L C 2.659 179.731 176.870 0.336 0.000 1.074 399 L CA 1.914 56.814 54.840 0.101 0.000 0.745 399 L CB -1.067 41.053 42.059 0.101 0.000 0.898 399 L HN 0.350 nan 8.230 nan 0.000 0.433 400 A N -0.693 122.415 122.820 0.479 0.000 1.908 400 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 400 A C 1.995 179.877 177.584 0.496 0.000 1.181 400 A CA 2.050 54.463 52.037 0.627 0.000 0.627 400 A CB -0.884 18.449 19.000 0.555 0.000 0.818 400 A HN 0.572 nan 8.150 nan 0.000 0.445 401 D N -1.756 118.864 120.400 0.366 0.000 2.097 401 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 401 D C 1.724 178.208 176.300 0.305 0.000 0.989 401 D CA 1.620 55.800 54.000 0.301 0.000 0.827 401 D CB -0.541 40.419 40.800 0.267 0.000 0.966 401 D HN 0.628 nan 8.370 nan 0.000 0.456 402 Y N 1.470 121.888 120.300 0.198 0.000 2.128 402 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 402 Y C 2.253 178.257 175.900 0.174 0.000 1.154 402 Y CA 1.396 59.584 58.100 0.147 0.000 1.149 402 Y CB -0.306 38.180 38.460 0.044 0.000 0.976 402 Y HN -0.096 nan 8.280 nan 0.000 0.505 403 L N -0.171 121.241 121.223 0.316 0.000 2.141 403 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 403 L C 2.387 179.371 176.870 0.189 0.000 1.094 403 L CA 1.490 56.432 54.840 0.171 0.000 0.763 403 L CB -0.498 41.491 42.059 -0.117 0.000 0.908 403 L HN 0.192 nan 8.230 nan 0.000 0.437 404 E N 0.676 121.070 120.200 0.323 0.000 2.106 404 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 404 E C 2.115 178.868 176.600 0.255 0.000 0.984 404 E CA 1.492 58.106 56.400 0.356 0.000 0.806 404 E CB -0.036 29.852 29.700 0.314 0.000 0.750 404 E HN 0.363 nan 8.360 nan 0.000 0.458 405 A N -0.452 122.459 122.820 0.151 0.000 1.897 405 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 405 A C 2.176 179.788 177.584 0.047 0.000 1.181 405 A CA 1.379 53.461 52.037 0.075 0.000 0.620 405 A CB -0.965 18.038 19.000 0.005 0.000 0.821 405 A HN 0.478 nan 8.150 nan 0.000 0.443 406 Y N -0.635 119.588 120.300 -0.129 0.000 2.181 406 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 406 Y C 2.262 178.166 175.900 0.007 0.000 1.146 406 Y CA 1.493 59.505 58.100 -0.147 0.000 1.164 406 Y CB -0.526 37.803 38.460 -0.218 0.000 0.982 406 Y HN 0.586 nan 8.280 nan 0.000 0.515 407 W N 1.770 122.961 121.300 -0.181 0.000 2.338 407 W HA -0.241 4.419 4.660 -0.000 0.000 0.304 407 W C 1.664 178.167 176.519 -0.027 0.000 1.212 407 W CA 2.328 59.611 57.345 -0.103 0.000 1.264 407 W CB -0.206 29.259 29.460 0.007 0.000 1.142 407 W HN 0.149 nan 8.180 nan 0.000 0.512 408 K N 0.088 120.557 120.400 0.114 0.000 2.097 408 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 408 K C 2.297 178.832 176.600 -0.108 0.000 1.050 408 K CA 1.288 57.596 56.287 0.036 0.000 0.938 408 K CB -0.459 32.101 32.500 0.100 0.000 0.718 408 K HN 0.067 nan 8.250 nan 0.000 0.442 409 A N 1.258 123.983 122.820 -0.159 0.000 2.015 409 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 409 A C 2.109 179.498 177.584 -0.326 0.000 1.163 409 A CA 2.004 53.923 52.037 -0.196 0.000 0.646 409 A CB -0.613 18.297 19.000 -0.150 0.000 0.806 409 A HN 0.451 nan 8.150 nan 0.000 0.448 410 T N -5.067 109.188 114.554 -0.498 0.000 3.040 410 T HA 0.221 4.571 4.350 -0.000 0.000 0.250 410 T C 1.211 175.477 174.700 -0.722 0.000 1.058 410 T CA 0.480 62.208 62.100 -0.619 0.000 0.988 410 T CB -0.126 68.265 68.868 -0.794 0.000 0.993 410 T HN 0.558 nan 8.240 nan 0.000 0.519 411 H N 1.057 119.829 119.070 -0.495 0.000 4.862 411 H HA 0.386 4.942 4.556 -0.000 0.000 0.106 411 H C -1.765 173.424 175.328 -0.232 0.000 1.287 411 H CA -0.172 55.611 56.048 -0.442 0.000 0.795 411 H CB -0.867 28.456 29.762 -0.731 0.000 1.576 411 H HN 0.085 nan 8.280 nan 0.000 0.231 412 P HA -0.179 nan 4.420 nan 0.000 0.295 412 P C -2.627 174.673 177.300 -0.001 0.000 1.893 412 P CA 0.342 63.448 63.100 0.009 0.000 1.650 412 P CB -0.368 31.331 31.700 -0.002 0.000 0.353 413 P HA -0.162 nan 4.420 nan 0.000 0.261 413 P C 0.002 177.298 177.300 -0.007 0.000 1.101 413 P CA 1.949 65.052 63.100 0.005 0.000 0.751 413 P CB -0.279 31.424 31.700 0.005 0.000 0.683 414 S N -0.734 114.964 115.700 -0.004 0.000 3.909 414 S HA -0.010 4.460 4.470 -0.000 0.000 0.326 414 S C 0.055 174.645 174.600 -0.017 0.000 1.083 414 S CA 1.080 59.273 58.200 -0.011 0.000 0.939 414 S CB -1.565 61.625 63.200 -0.016 0.000 0.886 414 S HN 0.887 nan 8.310 nan 0.000 0.496 415 S N 0.000 115.694 115.700 -0.009 0.000 2.498 415 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 415 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 415 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 415 S HN 0.000 nan 8.310 nan 0.000 0.517