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 2vh1_1_A DATA FIRST_RESID 58 DATA SEQUENCE SKLVLTGERH YTRNDDIRQS ILALGEPGTF MTQDVNIIQT QIEQRLPWIK DATA SEQUENCE QVSVRKQWPD ELKIHLVEYV PIARWNDQHM VDAEGNTFSV PPERTSKQVL DATA SEQUENCE PMLYGPEGSA NEVLQGYREM GQMLAKDRFT LKEAAMTARR SWQLTLNNDI DATA SEQUENCE KLNLGRGDTM KRLARFVELY PVLQQQAQTD GKRISYVDLR YDSGAAVGWA DATA SEQUENCE PLP 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 58 S HA 0.000 nan 4.470 nan 0.000 0.327 58 S C 0.000 174.712 174.600 0.187 0.000 1.055 58 S CA 0.000 58.205 58.200 0.008 0.000 1.107 58 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 59 K N 1.789 122.315 120.400 0.210 0.000 2.575 59 K HA 0.703 5.023 4.320 -0.000 0.000 0.279 59 K C -1.973 174.765 176.600 0.229 0.000 0.969 59 K CA -1.077 55.339 56.287 0.215 0.000 0.868 59 K CB 1.521 34.067 32.500 0.078 0.000 1.457 59 K HN 0.482 nan 8.250 nan 0.000 0.426 60 L N 2.645 123.965 121.223 0.163 0.000 2.319 60 L HA 0.518 4.858 4.340 -0.000 0.000 0.281 60 L C -1.545 175.365 176.870 0.066 0.000 1.005 60 L CA -0.966 53.958 54.840 0.139 0.000 0.828 60 L CB 1.675 43.768 42.059 0.057 0.000 1.227 60 L HN 0.560 nan 8.230 nan 0.000 0.415 61 V N 6.545 126.498 119.914 0.065 0.000 2.334 61 V HA 0.364 4.484 4.120 -0.000 0.000 0.281 61 V C -0.048 176.072 176.094 0.045 0.000 1.016 61 V CA -0.463 61.863 62.300 0.044 0.000 0.832 61 V CB 1.597 33.445 31.823 0.042 0.000 0.999 61 V HN 0.606 nan 8.190 nan 0.000 0.439 62 L N 6.227 127.467 121.223 0.028 0.000 2.298 62 L HA 0.708 5.048 4.340 -0.000 0.000 0.284 62 L C 0.254 177.129 176.870 0.009 0.000 1.013 62 L CA 0.115 54.965 54.840 0.017 0.000 0.824 62 L CB 1.866 43.925 42.059 0.001 0.000 1.221 62 L HN 0.918 nan 8.230 nan 0.000 0.418 63 T N 0.353 114.912 114.554 0.007 0.000 2.858 63 T HA 0.917 5.266 4.350 -0.000 0.000 0.285 63 T C -0.013 174.567 174.700 -0.200 0.000 1.052 63 T CA -0.256 61.844 62.100 0.000 0.000 1.009 63 T CB 2.083 71.051 68.868 0.166 0.000 1.241 63 T HN 1.015 nan 8.240 nan 0.000 0.542 64 G N 0.087 108.758 108.800 -0.215 0.000 2.663 64 G HA2 0.049 4.009 3.960 -0.000 0.000 0.686 64 G HA3 0.049 4.009 3.960 -0.000 0.000 0.686 64 G C -0.731 174.071 174.900 -0.163 0.000 1.246 64 G CA -0.447 44.424 45.100 -0.381 0.000 0.795 64 G HN 1.076 nan 8.290 nan 0.000 0.627 65 E N 0.382 120.523 120.200 -0.097 0.000 2.290 65 E HA 0.491 4.841 4.350 -0.000 0.000 0.277 65 E C 0.417 176.998 176.600 -0.032 0.000 1.035 65 E CA -0.297 56.080 56.400 -0.038 0.000 0.873 65 E CB 0.390 30.113 29.700 0.040 0.000 1.029 65 E HN 0.485 nan 8.360 nan 0.000 0.419 66 R N 3.322 123.745 120.500 -0.129 0.000 2.439 66 R HA 0.270 4.610 4.340 -0.000 0.000 0.310 66 R C -0.432 175.624 176.300 -0.406 0.000 0.955 66 R CA -0.482 55.536 56.100 -0.137 0.000 0.853 66 R CB 1.046 31.285 30.300 -0.102 0.000 1.171 66 R HN 0.689 nan 8.270 nan 0.000 0.449 67 H N 0.558 119.506 119.070 -0.202 0.000 2.657 67 H HA 0.113 4.669 4.556 -0.000 0.000 0.262 67 H C 0.568 175.621 175.328 -0.457 0.000 0.965 67 H CA 0.711 56.525 56.048 -0.389 0.000 1.184 67 H CB 0.508 29.937 29.762 -0.555 0.000 1.443 67 H HN 0.524 nan 8.280 nan 0.000 0.462 68 Y N 0.386 120.646 120.300 -0.067 0.000 2.503 68 Y HA 0.201 4.751 4.550 -0.000 0.000 0.277 68 Y C 0.638 176.369 175.900 -0.281 0.000 1.102 68 Y CA 0.146 58.016 58.100 -0.383 0.000 1.261 68 Y CB 0.063 37.974 38.460 -0.915 0.000 1.096 68 Y HN -0.101 nan 8.280 nan 0.000 0.546 69 T N 4.475 119.154 114.554 0.208 0.000 2.752 69 T HA 0.241 4.591 4.350 -0.000 0.000 0.295 69 T C 0.304 175.099 174.700 0.157 0.000 0.923 69 T CA -0.515 61.810 62.100 0.375 0.000 1.112 69 T CB 0.323 69.411 68.868 0.366 0.000 0.884 69 T HN -0.036 nan 8.240 nan 0.000 0.525 70 R N 3.026 123.624 120.500 0.162 0.000 2.598 70 R HA 0.326 4.666 4.340 -0.000 0.000 0.279 70 R C 1.319 177.664 176.300 0.076 0.000 0.984 70 R CA -0.686 55.463 56.100 0.081 0.000 0.999 70 R CB 0.702 31.043 30.300 0.069 0.000 1.114 70 R HN 0.666 nan 8.270 nan 0.000 0.493 71 N N 0.976 119.697 118.700 0.034 0.000 2.036 71 N HA -0.286 4.454 4.740 -0.000 0.000 0.199 71 N C 0.897 176.421 175.510 0.023 0.000 1.036 71 N CA 1.978 55.039 53.050 0.018 0.000 0.870 71 N CB -0.164 38.322 38.487 -0.001 0.000 1.055 71 N HN 0.562 nan 8.380 nan 0.000 0.436 72 D N 0.396 120.812 120.400 0.027 0.000 2.190 72 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 72 D C 1.215 177.540 176.300 0.042 0.000 0.992 72 D CA 0.990 55.005 54.000 0.025 0.000 0.854 72 D CB -0.130 40.687 40.800 0.028 0.000 0.936 72 D HN 0.223 nan 8.370 nan 0.000 0.462 73 D N -0.188 120.260 120.400 0.081 0.000 2.104 73 D HA -0.148 4.491 4.640 -0.000 0.000 0.194 73 D C 2.085 178.413 176.300 0.047 0.000 0.994 73 D CA 0.659 54.720 54.000 0.103 0.000 0.830 73 D CB -0.093 40.833 40.800 0.209 0.000 0.959 73 D HN 0.295 nan 8.370 nan 0.000 0.452 74 I N 0.780 121.372 120.570 0.036 0.000 2.353 74 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 74 I C 2.492 178.603 176.117 -0.011 0.000 1.119 74 I CA 0.632 61.936 61.300 0.007 0.000 1.417 74 I CB -0.899 37.104 38.000 0.006 0.000 1.078 74 I HN -0.007 nan 8.210 nan 0.000 0.421 75 R N 0.760 121.249 120.500 -0.019 0.000 2.080 75 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 75 R C 2.196 178.478 176.300 -0.030 0.000 1.137 75 R CA 1.481 57.555 56.100 -0.044 0.000 0.943 75 R CB 0.045 30.317 30.300 -0.046 0.000 0.846 75 R HN 0.352 nan 8.270 nan 0.000 0.431 76 Q N -0.235 119.560 119.800 -0.009 0.000 2.297 76 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 76 Q C 2.062 178.060 176.000 -0.003 0.000 0.962 76 Q CA 1.036 56.837 55.803 -0.003 0.000 0.879 76 Q CB 0.135 28.880 28.738 0.011 0.000 0.947 76 Q HN 0.281 nan 8.270 nan 0.000 0.462 77 S N 0.910 116.607 115.700 -0.005 0.000 2.345 77 S HA -0.057 4.413 4.470 -0.000 0.000 0.220 77 S C 2.054 176.656 174.600 0.003 0.000 1.031 77 S CA 0.750 58.946 58.200 -0.007 0.000 0.996 77 S CB -0.161 63.030 63.200 -0.016 0.000 0.882 77 S HN 0.272 nan 8.310 nan 0.000 0.445 78 I N 1.177 121.751 120.570 0.006 0.000 2.208 78 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 78 I C 1.971 178.103 176.117 0.024 0.000 1.097 78 I CA 0.855 62.171 61.300 0.027 0.000 1.363 78 I CB -0.311 37.706 38.000 0.028 0.000 1.051 78 I HN 0.188 nan 8.210 nan 0.000 0.413 79 L N 0.577 121.800 121.223 -0.000 0.000 2.127 79 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 79 L C 2.556 179.433 176.870 0.012 0.000 1.089 79 L CA 1.918 56.759 54.840 0.002 0.000 0.757 79 L CB -1.028 41.024 42.059 -0.012 0.000 0.899 79 L HN 0.229 nan 8.230 nan 0.000 0.434 80 A N -1.321 121.505 122.820 0.010 0.000 2.125 80 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 80 A C 2.188 179.781 177.584 0.016 0.000 1.156 80 A CA 1.265 53.309 52.037 0.011 0.000 0.671 80 A CB -0.562 18.442 19.000 0.007 0.000 0.794 80 A HN 0.431 nan 8.150 nan 0.000 0.459 81 L N -2.177 119.060 121.223 0.024 0.000 2.529 81 L HA 0.338 4.678 4.340 -0.000 0.000 0.223 81 L C 1.202 178.092 176.870 0.033 0.000 1.113 81 L CA 0.438 55.295 54.840 0.028 0.000 0.861 81 L CB 0.045 42.125 42.059 0.036 0.000 1.012 81 L HN 0.559 nan 8.230 nan 0.000 0.461 82 G N -1.013 107.809 108.800 0.036 0.000 2.333 82 G HA2 0.044 4.004 3.960 -0.000 0.000 0.288 82 G HA3 0.044 4.004 3.960 -0.000 0.000 0.288 82 G C -1.470 173.456 174.900 0.042 0.000 1.286 82 G CA -0.843 44.279 45.100 0.037 0.000 0.865 82 G HN -0.199 nan 8.290 nan 0.000 0.506 83 E N 1.624 121.850 120.200 0.043 0.000 2.392 83 E HA 0.264 4.613 4.350 -0.000 0.000 0.264 83 E C -1.981 174.662 176.600 0.071 0.000 1.024 83 E CA -1.080 55.347 56.400 0.044 0.000 0.903 83 E CB 0.941 30.664 29.700 0.038 0.000 0.963 83 E HN 0.277 nan 8.360 nan 0.000 0.432 84 P HA 0.018 nan 4.420 nan 0.000 0.268 84 P C 0.701 178.075 177.300 0.125 0.000 1.204 84 P CA 0.505 63.644 63.100 0.064 0.000 0.768 84 P CB 0.720 32.419 31.700 -0.002 0.000 0.842 85 G N 2.780 111.742 108.800 0.270 0.000 2.259 85 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 85 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 85 G C 0.724 175.723 174.900 0.166 0.000 1.001 85 G CA 0.411 45.650 45.100 0.231 0.000 0.627 85 G HN 0.691 nan 8.290 nan 0.000 0.501 86 T N -0.433 114.214 114.554 0.156 0.000 3.069 86 T HA 0.373 4.723 4.350 -0.000 0.000 0.252 86 T C 2.013 176.750 174.700 0.061 0.000 1.053 86 T CA 0.969 63.109 62.100 0.067 0.000 0.964 86 T CB -0.366 68.532 68.868 0.049 0.000 1.005 86 T HN 1.062 nan 8.240 nan 0.000 0.532 87 F N 1.256 121.205 119.950 -0.000 0.000 2.192 87 F HA 0.063 4.589 4.527 -0.000 0.000 0.301 87 F C 1.791 177.591 175.800 0.001 0.000 1.079 87 F CA 0.672 58.672 58.000 -0.000 0.000 1.303 87 F CB -0.839 38.160 39.000 -0.001 0.000 1.024 87 F HN 0.133 nan 8.300 nan 0.000 0.494 88 M N 1.580 120.700 119.600 -0.800 0.000 2.460 88 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 88 M C 1.783 177.938 176.300 -0.241 0.000 1.071 88 M CA 1.676 56.614 55.300 -0.604 0.000 1.096 88 M CB -1.002 31.206 32.600 -0.653 0.000 1.408 88 M HN 0.420 nan 8.290 nan 0.000 0.463 89 T N -2.890 111.574 114.554 -0.150 0.000 3.122 89 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 89 T C 0.726 175.406 174.700 -0.033 0.000 1.067 89 T CA -0.346 61.711 62.100 -0.072 0.000 0.966 89 T CB -0.010 68.830 68.868 -0.047 0.000 1.002 89 T HN 0.099 nan 8.240 nan 0.000 0.542 90 Q N 2.063 121.850 119.800 -0.022 0.000 2.382 90 Q HA 0.241 4.581 4.340 -0.000 0.000 0.229 90 Q C -0.305 175.698 176.000 0.005 0.000 1.006 90 Q CA -0.260 55.549 55.803 0.010 0.000 0.916 90 Q CB 0.591 29.355 28.738 0.044 0.000 1.235 90 Q HN 0.366 nan 8.270 nan 0.000 0.512 91 D N 1.233 121.640 120.400 0.010 0.000 2.352 91 D HA 0.013 4.653 4.640 -0.000 0.000 0.245 91 D C 1.060 177.367 176.300 0.012 0.000 1.224 91 D CA -0.097 53.908 54.000 0.008 0.000 0.879 91 D CB 0.955 41.759 40.800 0.006 0.000 1.057 91 D HN 0.216 nan 8.370 nan 0.000 0.491 92 V N 5.062 124.983 119.914 0.011 0.000 2.311 92 V HA -0.390 3.729 4.120 -0.000 0.000 0.256 92 V C 1.802 177.903 176.094 0.012 0.000 1.077 92 V CA 2.441 64.750 62.300 0.015 0.000 1.067 92 V CB -0.453 31.377 31.823 0.012 0.000 0.659 92 V HN 0.637 nan 8.190 nan 0.000 0.451 93 N N -0.551 118.154 118.700 0.008 0.000 2.331 93 N HA -0.020 4.720 4.740 -0.000 0.000 0.180 93 N C 1.682 177.194 175.510 0.004 0.000 1.019 93 N CA 1.312 54.365 53.050 0.005 0.000 0.881 93 N CB -0.142 38.347 38.487 0.003 0.000 0.972 93 N HN 0.481 nan 8.380 nan 0.000 0.435 94 I N 0.853 121.427 120.570 0.007 0.000 2.286 94 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 94 I C 1.906 178.028 176.117 0.008 0.000 1.104 94 I CA 0.964 62.268 61.300 0.007 0.000 1.397 94 I CB -0.354 37.652 38.000 0.009 0.000 1.072 94 I HN 0.115 nan 8.210 nan 0.000 0.417 95 I N 0.789 121.368 120.570 0.014 0.000 2.151 95 I HA -0.372 3.798 4.170 -0.000 0.000 0.243 95 I C 2.792 178.910 176.117 0.003 0.000 1.080 95 I CA 1.699 63.008 61.300 0.016 0.000 1.339 95 I CB -0.530 37.489 38.000 0.032 0.000 1.039 95 I HN 0.368 nan 8.210 nan 0.000 0.409 96 Q N 0.683 120.484 119.800 0.001 0.000 2.096 96 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 96 Q C 2.123 178.112 176.000 -0.019 0.000 0.982 96 Q CA 2.622 58.420 55.803 -0.009 0.000 0.850 96 Q CB -0.082 28.653 28.738 -0.005 0.000 0.901 96 Q HN 0.481 nan 8.270 nan 0.000 0.422 97 T N 1.071 115.617 114.554 -0.012 0.000 2.720 97 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 97 T C 1.765 176.451 174.700 -0.023 0.000 1.037 97 T CA 1.346 63.437 62.100 -0.015 0.000 1.144 97 T CB -0.162 68.701 68.868 -0.007 0.000 0.864 97 T HN 0.322 nan 8.240 nan 0.000 0.444 98 Q N 0.401 120.189 119.800 -0.020 0.000 2.079 98 Q HA 0.061 4.401 4.340 -0.000 0.000 0.200 98 Q C 2.504 178.474 176.000 -0.049 0.000 0.974 98 Q CA 1.063 56.851 55.803 -0.025 0.000 0.840 98 Q CB -0.468 28.263 28.738 -0.013 0.000 0.898 98 Q HN 0.557 nan 8.270 nan 0.000 0.430 99 I N 0.738 121.276 120.570 -0.054 0.000 2.179 99 I HA -0.274 3.895 4.170 -0.000 0.000 0.242 99 I C 2.141 178.179 176.117 -0.132 0.000 1.088 99 I CA 1.204 62.450 61.300 -0.091 0.000 1.357 99 I CB -0.240 37.716 38.000 -0.073 0.000 1.051 99 I HN 0.218 nan 8.210 nan 0.000 0.409 100 E N 0.452 120.594 120.200 -0.097 0.000 2.058 100 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 100 E C 2.263 178.805 176.600 -0.097 0.000 0.997 100 E CA 1.283 57.625 56.400 -0.098 0.000 0.801 100 E CB -0.094 29.574 29.700 -0.054 0.000 0.746 100 E HN 0.524 nan 8.360 nan 0.000 0.450 101 Q N 0.069 119.827 119.800 -0.071 0.000 2.079 101 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 101 Q C 2.112 178.065 176.000 -0.080 0.000 0.974 101 Q CA 1.141 56.912 55.803 -0.053 0.000 0.840 101 Q CB 0.019 28.738 28.738 -0.032 0.000 0.898 101 Q HN 0.143 nan 8.270 nan 0.000 0.430 102 R N -0.264 120.168 120.500 -0.113 0.000 2.210 102 R HA 0.134 4.474 4.340 -0.000 0.000 0.203 102 R C 0.286 176.444 176.300 -0.237 0.000 1.010 102 R CA 0.394 56.425 56.100 -0.114 0.000 1.008 102 R CB 0.437 30.689 30.300 -0.079 0.000 0.923 102 R HN 0.126 nan 8.270 nan 0.000 0.469 103 L N 2.269 123.245 121.223 -0.412 0.000 2.502 103 L HA 0.320 4.660 4.340 -0.000 0.000 0.247 103 L C -1.929 174.448 176.870 -0.821 0.000 1.180 103 L CA -1.542 52.707 54.840 -0.986 0.000 0.956 103 L CB 1.593 43.020 42.059 -1.053 0.000 1.282 103 L HN -0.174 nan 8.230 nan 0.000 0.470 104 P HA -0.149 nan 4.420 nan 0.000 0.231 104 P C 0.910 178.343 177.300 0.222 0.000 1.158 104 P CA 0.797 63.888 63.100 -0.015 0.000 0.763 104 P CB -0.095 31.685 31.700 0.134 0.000 0.805 105 W N -1.068 120.387 121.300 0.258 0.000 3.256 105 W HA 0.292 4.952 4.660 -0.000 0.000 0.269 105 W C 0.143 176.746 176.519 0.140 0.000 1.310 105 W CA -0.581 56.954 57.345 0.316 0.000 1.673 105 W CB -0.712 28.930 29.460 0.302 0.000 1.115 105 W HN -0.310 nan 8.180 nan 0.000 0.686 106 I N 3.298 123.754 120.570 -0.190 0.000 2.352 106 I HA 0.064 4.234 4.170 -0.000 0.000 0.290 106 I C 1.487 177.387 176.117 -0.362 0.000 1.036 106 I CA -0.139 61.017 61.300 -0.240 0.000 1.336 106 I CB 1.461 39.289 38.000 -0.286 0.000 1.407 106 I HN 0.192 nan 8.210 nan 0.000 0.497 107 K N 5.220 125.227 120.400 -0.655 0.000 2.242 107 K HA 0.085 4.405 4.320 -0.000 0.000 0.200 107 K C 0.475 176.834 176.600 -0.401 0.000 1.050 107 K CA 0.705 56.401 56.287 -0.985 0.000 0.981 107 K CB 0.710 32.413 32.500 -1.328 0.000 0.795 107 K HN 0.665 nan 8.250 nan 0.000 0.477 108 Q N 0.700 120.346 119.800 -0.258 0.000 2.327 108 Q HA 0.285 4.625 4.340 -0.000 0.000 0.265 108 Q C -2.022 173.929 176.000 -0.082 0.000 0.993 108 Q CA -0.747 54.978 55.803 -0.130 0.000 0.885 108 Q CB 2.459 31.141 28.738 -0.093 0.000 1.379 108 Q HN 0.011 nan 8.270 nan 0.000 0.408 109 V N 1.504 121.388 119.914 -0.050 0.000 2.656 109 V HA 0.717 4.837 4.120 -0.000 0.000 0.307 109 V C -0.535 175.566 176.094 0.013 0.000 1.051 109 V CA -0.765 61.523 62.300 -0.020 0.000 0.893 109 V CB 1.623 33.423 31.823 -0.038 0.000 0.999 109 V HN 0.724 nan 8.190 nan 0.000 0.426 110 S N 3.414 119.145 115.700 0.052 0.000 2.500 110 S HA 0.855 5.325 4.470 -0.000 0.000 0.301 110 S C -1.112 173.517 174.600 0.049 0.000 1.092 110 S CA -0.492 57.736 58.200 0.046 0.000 1.030 110 S CB 1.847 65.077 63.200 0.050 0.000 1.031 110 S HN 0.659 nan 8.310 nan 0.000 0.483 111 V N 5.429 125.362 119.914 0.032 0.000 2.525 111 V HA 0.749 4.869 4.120 -0.000 0.000 0.299 111 V C -0.219 175.893 176.094 0.029 0.000 1.034 111 V CA -0.743 61.578 62.300 0.035 0.000 0.863 111 V CB 1.390 33.230 31.823 0.029 0.000 0.999 111 V HN 1.056 nan 8.190 nan 0.000 0.423 112 R N 3.098 123.619 120.500 0.034 0.000 2.680 112 R HA 0.646 4.986 4.340 -0.000 0.000 0.269 112 R C -1.629 174.690 176.300 0.031 0.000 1.026 112 R CA -1.086 55.031 56.100 0.028 0.000 0.889 112 R CB 2.262 32.576 30.300 0.023 0.000 1.241 112 R HN 0.484 nan 8.270 nan 0.000 0.463 113 K N 1.694 122.110 120.400 0.026 0.000 2.130 113 K HA 0.236 4.556 4.320 -0.000 0.000 0.268 113 K C -0.842 175.786 176.600 0.047 0.000 0.983 113 K CA -0.668 55.635 56.287 0.026 0.000 0.893 113 K CB 1.881 34.389 32.500 0.012 0.000 1.066 113 K HN 0.598 nan 8.250 nan 0.000 0.450 114 Q N 2.242 122.075 119.800 0.056 0.000 2.389 114 Q HA 0.201 4.541 4.340 -0.000 0.000 0.277 114 Q C -1.646 174.430 176.000 0.126 0.000 1.082 114 Q CA -0.907 54.952 55.803 0.093 0.000 0.810 114 Q CB 1.741 30.520 28.738 0.068 0.000 1.374 114 Q HN 0.709 nan 8.270 nan 0.000 0.422 115 W N 5.637 126.932 121.300 -0.010 0.000 2.261 115 W HA 0.452 5.112 4.660 -0.000 0.000 0.323 115 W C -2.645 173.872 176.519 -0.005 0.000 1.243 115 W CA -1.449 55.890 57.345 -0.010 0.000 1.210 115 W CB 1.031 30.485 29.460 -0.010 0.000 1.149 115 W HN 0.547 nan 8.180 nan 0.000 0.562 116 P HA 0.149 nan 4.420 nan 0.000 0.301 116 P C -0.935 176.107 177.300 -0.429 0.000 1.338 116 P CA -0.002 62.466 63.100 -1.053 0.000 0.834 116 P CB 1.069 31.838 31.700 -1.551 0.000 0.967 117 D N 0.743 120.999 120.400 -0.241 0.000 2.697 117 D HA -0.170 4.470 4.640 -0.000 0.000 0.235 117 D C -0.530 175.706 176.300 -0.107 0.000 1.167 117 D CA 1.250 55.157 54.000 -0.154 0.000 0.656 117 D CB -0.882 39.815 40.800 -0.171 0.000 1.025 117 D HN 0.598 nan 8.370 nan 0.000 0.419 118 E N 0.052 120.214 120.200 -0.064 0.000 2.234 118 E HA 0.480 4.830 4.350 -0.000 0.000 0.266 118 E C -0.082 176.526 176.600 0.012 0.000 0.877 118 E CA -0.810 55.581 56.400 -0.014 0.000 0.758 118 E CB 2.431 32.125 29.700 -0.010 0.000 1.170 118 E HN 0.078 nan 8.360 nan 0.000 0.415 119 L N 3.498 124.754 121.223 0.055 0.000 2.259 119 L HA 0.292 4.631 4.340 -0.000 0.000 0.288 119 L C -0.440 176.478 176.870 0.081 0.000 1.051 119 L CA -0.332 54.554 54.840 0.076 0.000 0.824 119 L CB 0.423 42.573 42.059 0.152 0.000 1.206 119 L HN 0.352 nan 8.230 nan 0.000 0.429 120 K N 6.048 126.485 120.400 0.062 0.000 2.248 120 K HA 0.478 4.798 4.320 -0.000 0.000 0.281 120 K C -0.769 175.873 176.600 0.071 0.000 1.054 120 K CA -0.404 55.922 56.287 0.064 0.000 0.903 120 K CB 1.483 34.017 32.500 0.056 0.000 1.077 120 K HN 0.551 nan 8.250 nan 0.000 0.474 121 I N 3.505 124.120 120.570 0.075 0.000 2.418 121 I HA 0.157 4.326 4.170 -0.000 0.000 0.287 121 I C -0.255 175.917 176.117 0.092 0.000 1.008 121 I CA -0.705 60.636 61.300 0.070 0.000 1.104 121 I CB 1.398 39.425 38.000 0.045 0.000 1.264 121 I HN 0.494 nan 8.210 nan 0.000 0.438 122 H N 7.777 126.847 119.070 0.000 0.000 2.505 122 H HA 0.568 5.124 4.556 -0.000 0.000 0.338 122 H C -1.734 173.585 175.328 -0.014 0.000 1.057 122 H CA -0.544 55.502 56.048 -0.004 0.000 1.202 122 H CB 1.757 31.517 29.762 -0.004 0.000 1.466 122 H HN 0.482 nan 8.280 nan 0.000 0.499 123 L N 5.067 126.032 121.223 -0.431 0.000 2.334 123 L HA 0.464 4.803 4.340 -0.000 0.000 0.276 123 L C -0.579 176.119 176.870 -0.286 0.000 1.014 123 L CA -1.158 53.536 54.840 -0.243 0.000 0.815 123 L CB 2.172 44.144 42.059 -0.144 0.000 1.268 123 L HN 0.313 nan 8.230 nan 0.000 0.428 124 V N 1.952 121.779 119.914 -0.145 0.000 2.482 124 V HA 0.296 4.415 4.120 -0.000 0.000 0.295 124 V C -0.342 175.667 176.094 -0.142 0.000 1.026 124 V CA -0.771 61.459 62.300 -0.116 0.000 0.856 124 V CB 1.821 33.599 31.823 -0.075 0.000 1.001 124 V HN 0.715 nan 8.190 nan 0.000 0.424 125 E N 3.116 123.277 120.200 -0.065 0.000 2.266 125 E HA 0.413 4.762 4.350 -0.000 0.000 0.277 125 E C -1.031 175.491 176.600 -0.129 0.000 1.018 125 E CA -0.637 55.760 56.400 -0.005 0.000 0.840 125 E CB 1.406 31.235 29.700 0.214 0.000 1.082 125 E HN 0.606 nan 8.360 nan 0.000 0.395 126 Y N 0.735 120.905 120.300 -0.217 0.000 2.702 126 Y HA -0.017 4.533 4.550 -0.000 0.000 0.336 126 Y C 0.328 176.074 175.900 -0.256 0.000 1.235 126 Y CA -0.253 57.547 58.100 -0.501 0.000 1.492 126 Y CB 0.492 38.037 38.460 -1.526 0.000 1.308 126 Y HN 0.189 nan 8.280 nan 0.000 0.589 127 V N 6.060 126.023 119.914 0.082 0.000 2.334 127 V HA 0.241 4.361 4.120 -0.000 0.000 0.281 127 V C -2.098 174.180 176.094 0.307 0.000 1.016 127 V CA -2.213 60.197 62.300 0.184 0.000 0.832 127 V CB 1.036 32.913 31.823 0.090 0.000 0.999 127 V HN 0.577 nan 8.190 nan 0.000 0.439 128 P HA 0.228 nan 4.420 nan 0.000 0.271 128 P C 0.413 177.832 177.300 0.198 0.000 1.216 128 P CA 0.013 63.358 63.100 0.409 0.000 0.771 128 P CB 1.223 33.124 31.700 0.336 0.000 0.864 129 I N -0.372 120.277 120.570 0.132 0.000 4.187 129 I HA 0.562 4.732 4.170 -0.000 0.000 0.326 129 I C 0.574 176.691 176.117 -0.000 0.000 1.302 129 I CA -0.105 61.239 61.300 0.074 0.000 1.196 129 I CB 0.352 38.404 38.000 0.086 0.000 1.095 129 I HN 0.249 nan 8.210 nan 0.000 0.411 130 A N 0.753 123.553 122.820 -0.032 0.000 2.609 130 A HA 0.744 5.063 4.320 -0.000 0.000 0.291 130 A C -0.796 176.737 177.584 -0.086 0.000 1.096 130 A CA -0.850 51.125 52.037 -0.103 0.000 0.684 130 A CB 1.269 20.139 19.000 -0.216 0.000 1.282 130 A HN 0.102 nan 8.150 nan 0.000 0.412 131 R N 0.335 120.771 120.500 -0.107 0.000 2.528 131 R HA 0.356 4.696 4.340 -0.000 0.000 0.271 131 R C -1.121 175.142 176.300 -0.061 0.000 1.056 131 R CA -0.313 55.718 56.100 -0.116 0.000 1.117 131 R CB 1.256 31.466 30.300 -0.150 0.000 1.085 131 R HN 0.774 nan 8.270 nan 0.000 0.530 132 W N 4.139 125.269 121.300 -0.283 0.000 2.647 132 W HA 0.075 4.735 4.660 -0.000 0.000 0.328 132 W C -0.797 175.583 176.519 -0.233 0.000 1.018 132 W CA -1.115 56.070 57.345 -0.267 0.000 1.245 132 W CB 0.991 30.333 29.460 -0.196 0.000 1.356 132 W HN 0.749 nan 8.180 nan 0.000 0.443 133 N N 3.097 121.196 118.700 -1.001 0.000 1.830 133 N HA -0.289 4.450 4.740 -0.000 0.000 0.306 133 N C -0.098 175.203 175.510 -0.348 0.000 1.266 133 N CA 1.349 53.954 53.050 -0.742 0.000 0.920 133 N CB -0.052 38.056 38.487 -0.631 0.000 1.234 133 N HN 0.436 nan 8.380 nan 0.000 0.498 134 D N 0.429 120.721 120.400 -0.180 0.000 2.430 134 D HA 0.008 4.647 4.640 -0.000 0.000 0.289 134 D C 0.370 176.584 176.300 -0.143 0.000 1.215 134 D CA 0.093 53.985 54.000 -0.180 0.000 0.838 134 D CB 0.360 41.142 40.800 -0.030 0.000 1.290 134 D HN 0.653 nan 8.370 nan 0.000 0.521 135 Q N -0.618 119.102 119.800 -0.133 0.000 2.352 135 Q HA 0.122 4.462 4.340 -0.000 0.000 0.212 135 Q C 0.440 176.239 176.000 -0.335 0.000 0.888 135 Q CA 0.267 55.933 55.803 -0.228 0.000 0.934 135 Q CB 1.330 29.898 28.738 -0.284 0.000 1.093 135 Q HN 0.320 nan 8.270 nan 0.000 0.523 136 H N -0.597 118.401 119.070 -0.119 0.000 2.585 136 H HA 0.501 5.057 4.556 -0.000 0.000 0.338 136 H C -0.191 175.009 175.328 -0.214 0.000 1.295 136 H CA -0.305 55.671 56.048 -0.120 0.000 1.356 136 H CB 1.292 31.093 29.762 0.065 0.000 1.736 136 H HN -0.031 nan 8.280 nan 0.000 0.629 137 M N 0.626 120.032 119.600 -0.322 0.000 2.691 137 M HA 0.424 4.904 4.480 -0.000 0.000 0.293 137 M C -1.126 174.884 176.300 -0.484 0.000 1.259 137 M CA -0.999 53.984 55.300 -0.527 0.000 0.827 137 M CB 3.416 35.417 32.600 -0.998 0.000 1.753 137 M HN 0.235 nan 8.290 nan 0.000 0.465 138 V N 1.181 120.960 119.914 -0.225 0.000 2.888 138 V HA 0.513 4.633 4.120 -0.000 0.000 0.309 138 V C -1.861 174.318 176.094 0.141 0.000 1.114 138 V CA -0.479 61.779 62.300 -0.071 0.000 0.940 138 V CB 2.319 34.006 31.823 -0.228 0.000 1.021 138 V HN 0.979 nan 8.190 nan 0.000 0.426 139 D N 4.620 125.131 120.400 0.184 0.000 2.494 139 D HA 0.546 5.186 4.640 -0.000 0.000 0.259 139 D C 0.913 177.271 176.300 0.096 0.000 1.109 139 D CA 0.024 54.141 54.000 0.194 0.000 1.040 139 D CB 1.858 42.791 40.800 0.222 0.000 1.175 139 D HN 0.653 nan 8.370 nan 0.000 0.584 140 A N -0.428 122.450 122.820 0.098 0.000 2.125 140 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 140 A C 1.581 179.197 177.584 0.054 0.000 1.156 140 A CA 1.353 53.434 52.037 0.074 0.000 0.671 140 A CB -0.643 18.401 19.000 0.072 0.000 0.794 140 A HN 0.588 nan 8.150 nan 0.000 0.459 141 E N -1.955 118.276 120.200 0.052 0.000 2.481 141 E HA 0.342 4.692 4.350 -0.000 0.000 0.198 141 E C 1.031 177.632 176.600 0.002 0.000 1.027 141 E CA 0.629 57.050 56.400 0.034 0.000 0.900 141 E CB 0.308 30.038 29.700 0.050 0.000 0.993 141 E HN 0.658 nan 8.360 nan 0.000 0.482 142 G N 1.147 109.933 108.800 -0.023 0.000 2.132 142 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.234 142 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.234 142 G C -0.253 174.560 174.900 -0.145 0.000 0.989 142 G CA -0.252 44.787 45.100 -0.101 0.000 0.676 142 G HN 0.178 nan 8.290 nan 0.000 0.522 143 N N 0.588 119.233 118.700 -0.091 0.000 2.514 143 N HA 0.404 5.144 4.740 -0.000 0.000 0.277 143 N C -0.282 175.109 175.510 -0.199 0.000 1.126 143 N CA 0.354 53.315 53.050 -0.149 0.000 0.978 143 N CB 1.355 39.775 38.487 -0.113 0.000 1.106 143 N HN 0.123 nan 8.380 nan 0.000 0.461 144 T N 2.149 116.555 114.554 -0.246 0.000 2.829 144 T HA 0.625 4.974 4.350 -0.000 0.000 0.282 144 T C -0.692 173.969 174.700 -0.064 0.000 0.990 144 T CA -0.364 61.601 62.100 -0.224 0.000 1.028 144 T CB 0.053 68.720 68.868 -0.335 0.000 0.951 144 T HN 0.446 nan 8.240 nan 0.000 0.460 145 F N 0.680 120.510 119.950 -0.200 0.000 3.090 145 F HA 0.856 5.382 4.527 -0.000 0.000 0.324 145 F C -0.634 175.251 175.800 0.141 0.000 1.189 145 F CA -1.248 56.710 58.000 -0.069 0.000 0.907 145 F CB 0.872 39.738 39.000 -0.223 0.000 1.445 145 F HN 0.510 nan 8.300 nan 0.000 0.500 146 S N 0.469 116.293 115.700 0.207 0.000 2.638 146 S HA 0.872 5.342 4.470 -0.000 0.000 0.274 146 S C -1.628 173.068 174.600 0.160 0.000 1.157 146 S CA -0.144 58.048 58.200 -0.014 0.000 0.826 146 S CB 1.401 64.555 63.200 -0.077 0.000 1.139 146 S HN 2.371 nan 8.310 nan 0.000 0.474 147 V N -0.038 119.849 119.914 -0.046 0.000 2.924 147 V HA 0.689 4.809 4.120 -0.000 0.000 0.300 147 V C -3.220 172.772 176.094 -0.171 0.000 1.227 147 V CA -1.775 60.462 62.300 -0.106 0.000 0.954 147 V CB 1.522 33.002 31.823 -0.572 0.000 1.055 147 V HN 0.869 nan 8.190 nan 0.000 0.429 148 P HA 0.212 nan 4.420 nan 0.000 0.261 148 P C -2.245 174.978 177.300 -0.127 0.000 1.173 148 P CA -0.597 62.453 63.100 -0.083 0.000 0.760 148 P CB 0.265 31.938 31.700 -0.044 0.000 0.783 149 P HA -0.220 nan 4.420 nan 0.000 0.216 149 P C 0.987 178.244 177.300 -0.071 0.000 1.153 149 P CA 1.512 64.558 63.100 -0.091 0.000 0.858 149 P CB -0.051 31.607 31.700 -0.070 0.000 0.789 150 E N -0.596 119.570 120.200 -0.056 0.000 2.267 150 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 150 E C 1.619 178.196 176.600 -0.037 0.000 0.998 150 E CA 0.924 57.301 56.400 -0.038 0.000 0.830 150 E CB -0.673 29.010 29.700 -0.028 0.000 0.751 150 E HN 0.318 nan 8.360 nan 0.000 0.491 151 R N -0.526 119.936 120.500 -0.064 0.000 2.334 151 R HA 0.154 4.494 4.340 -0.000 0.000 0.220 151 R C 0.879 177.194 176.300 0.026 0.000 0.917 151 R CA 0.654 56.730 56.100 -0.041 0.000 1.073 151 R CB 0.531 30.757 30.300 -0.122 0.000 1.056 151 R HN 0.015 nan 8.270 nan 0.000 0.506 152 T N -0.862 113.690 114.554 -0.005 0.000 3.502 152 T HA -0.005 4.345 4.350 -0.000 0.000 0.310 152 T C 1.101 175.807 174.700 0.010 0.000 0.902 152 T CA 0.155 62.273 62.100 0.031 0.000 0.964 152 T CB 0.123 68.964 68.868 -0.045 0.000 1.200 152 T HN 0.200 nan 8.240 nan 0.000 0.599 153 S N 0.682 116.380 115.700 -0.003 0.000 2.547 153 S HA 0.113 4.582 4.470 -0.000 0.000 0.235 153 S C 1.323 175.926 174.600 0.004 0.000 0.980 153 S CA 0.272 58.467 58.200 -0.008 0.000 0.941 153 S CB -0.239 62.954 63.200 -0.012 0.000 0.763 153 S HN 0.376 nan 8.310 nan 0.000 0.532 154 K N 0.687 121.096 120.400 0.015 0.000 2.455 154 K HA 0.284 4.604 4.320 -0.000 0.000 0.206 154 K C -0.275 176.340 176.600 0.024 0.000 1.027 154 K CA -0.036 56.261 56.287 0.017 0.000 1.113 154 K CB 0.487 32.997 32.500 0.017 0.000 0.850 154 K HN 0.454 nan 8.250 nan 0.000 0.503 155 Q N 1.360 121.176 119.800 0.028 0.000 2.314 155 Q HA 0.230 4.570 4.340 -0.000 0.000 0.259 155 Q C -0.636 175.378 176.000 0.024 0.000 0.951 155 Q CA -0.451 55.372 55.803 0.033 0.000 0.909 155 Q CB 1.964 30.736 28.738 0.057 0.000 1.236 155 Q HN -0.080 nan 8.270 nan 0.000 0.444 156 V N 5.731 125.660 119.914 0.026 0.000 2.352 156 V HA 0.232 4.352 4.120 -0.000 0.000 0.253 156 V C -0.163 175.948 176.094 0.028 0.000 1.083 156 V CA -0.066 62.249 62.300 0.026 0.000 0.993 156 V CB -0.491 31.350 31.823 0.031 0.000 1.111 156 V HN 0.600 nan 8.190 nan 0.000 0.490 157 L N 6.995 128.227 121.223 0.015 0.000 2.381 157 L HA 0.594 4.934 4.340 -0.000 0.000 0.268 157 L C -2.119 174.744 176.870 -0.013 0.000 0.997 157 L CA -1.952 52.890 54.840 0.003 0.000 0.818 157 L CB 2.743 44.794 42.059 -0.013 0.000 1.310 157 L HN 0.367 nan 8.230 nan 0.000 0.416 158 P HA 0.081 nan 4.420 nan 0.000 0.267 158 P C -0.954 176.276 177.300 -0.117 0.000 1.200 158 P CA -0.153 62.911 63.100 -0.059 0.000 0.772 158 P CB 0.633 32.225 31.700 -0.180 0.000 0.855 159 M N 2.355 121.908 119.600 -0.079 0.000 2.129 159 M HA 0.270 4.750 4.480 -0.000 0.000 0.348 159 M C -0.642 175.565 176.300 -0.156 0.000 1.116 159 M CA -0.520 54.689 55.300 -0.153 0.000 1.022 159 M CB 0.779 33.323 32.600 -0.093 0.000 1.599 159 M HN 0.123 nan 8.290 nan 0.000 0.449 160 L N 4.881 125.963 121.223 -0.235 0.000 2.329 160 L HA 0.563 4.902 4.340 -0.000 0.000 0.279 160 L C -1.258 175.385 176.870 -0.378 0.000 1.014 160 L CA -0.470 54.329 54.840 -0.069 0.000 0.814 160 L CB 1.125 43.281 42.059 0.161 0.000 1.257 160 L HN 0.521 nan 8.230 nan 0.000 0.424 161 Y N 0.921 121.136 120.300 -0.142 0.000 2.485 161 Y HA 0.835 5.384 4.550 -0.000 0.000 0.345 161 Y C 0.643 176.326 175.900 -0.361 0.000 0.998 161 Y CA -0.728 57.130 58.100 -0.403 0.000 1.059 161 Y CB 2.590 40.879 38.460 -0.284 0.000 1.234 161 Y HN 0.633 nan 8.280 nan 0.000 0.461 162 G N 1.710 110.266 108.800 -0.408 0.000 2.466 162 G HA2 0.466 4.426 3.960 -0.000 0.000 0.291 162 G HA3 0.466 4.426 3.960 -0.000 0.000 0.291 162 G C -3.412 171.429 174.900 -0.097 0.000 1.460 162 G CA -1.353 43.672 45.100 -0.125 0.000 0.791 162 G HN 0.249 nan 8.290 nan 0.000 0.505 163 P HA 0.186 nan 4.420 nan 0.000 0.272 163 P C -0.339 177.040 177.300 0.132 0.000 1.230 163 P CA -0.247 62.865 63.100 0.020 0.000 0.788 163 P CB 1.043 32.745 31.700 0.003 0.000 0.949 164 E N 0.729 120.982 120.200 0.089 0.000 2.417 164 E HA 0.148 4.498 4.350 -0.000 0.000 0.261 164 E C 1.097 177.761 176.600 0.107 0.000 1.000 164 E CA 1.091 57.572 56.400 0.135 0.000 0.919 164 E CB -0.277 29.461 29.700 0.063 0.000 0.955 164 E HN 0.806 nan 8.360 nan 0.000 0.455 165 G N 3.245 112.113 108.800 0.112 0.000 2.176 165 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.232 165 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.232 165 G C 0.652 175.559 174.900 0.012 0.000 0.986 165 G CA 0.666 45.782 45.100 0.026 0.000 0.643 165 G HN 0.664 nan 8.290 nan 0.000 0.522 166 S N -0.371 115.377 115.700 0.080 0.000 2.540 166 S HA 0.624 5.094 4.470 -0.000 0.000 0.218 166 S C 2.350 176.915 174.600 -0.060 0.000 0.977 166 S CA 1.097 59.334 58.200 0.061 0.000 0.918 166 S CB 0.525 63.803 63.200 0.130 0.000 0.806 166 S HN 1.678 nan 8.310 nan 0.000 0.496 167 A N 2.978 125.570 122.820 -0.381 0.000 1.940 167 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 167 A C 2.089 179.436 177.584 -0.394 0.000 1.190 167 A CA 2.099 53.590 52.037 -0.911 0.000 0.647 167 A CB -1.294 17.001 19.000 -1.175 0.000 0.821 167 A HN 0.736 nan 8.150 nan 0.000 0.457 168 N N -1.590 116.982 118.700 -0.213 0.000 2.300 168 N HA -0.108 4.632 4.740 -0.000 0.000 0.179 168 N C 1.916 177.430 175.510 0.006 0.000 1.016 168 N CA 0.839 53.836 53.050 -0.090 0.000 0.876 168 N CB -0.069 38.379 38.487 -0.065 0.000 0.979 168 N HN 0.704 nan 8.380 nan 0.000 0.432 169 E N 0.334 120.553 120.200 0.030 0.000 2.047 169 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 169 E C 1.779 178.510 176.600 0.219 0.000 0.987 169 E CA 0.989 57.456 56.400 0.112 0.000 0.799 169 E CB 0.162 29.923 29.700 0.102 0.000 0.752 169 E HN 0.111 nan 8.360 nan 0.000 0.449 170 V N 1.470 121.511 119.914 0.213 0.000 2.392 170 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 170 V C 2.453 178.782 176.094 0.391 0.000 1.059 170 V CA 1.479 64.003 62.300 0.374 0.000 1.051 170 V CB -0.539 31.477 31.823 0.321 0.000 0.658 170 V HN 0.339 nan 8.190 nan 0.000 0.455 171 L N -0.151 121.195 121.223 0.204 0.000 2.056 171 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 171 L C 2.353 179.354 176.870 0.218 0.000 1.078 171 L CA 1.897 56.850 54.840 0.189 0.000 0.749 171 L CB -0.761 41.336 42.059 0.063 0.000 0.901 171 L HN 0.242 nan 8.230 nan 0.000 0.433 172 Q N -0.515 119.379 119.800 0.157 0.000 2.291 172 Q HA -0.025 4.315 4.340 -0.000 0.000 0.205 172 Q C 2.000 178.048 176.000 0.080 0.000 0.970 172 Q CA 1.399 57.265 55.803 0.105 0.000 0.876 172 Q CB -0.523 28.263 28.738 0.080 0.000 0.935 172 Q HN 0.590 nan 8.270 nan 0.000 0.455 173 G N -1.328 107.554 108.800 0.136 0.000 2.411 173 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.213 173 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.213 173 G C 1.255 176.098 174.900 -0.096 0.000 1.166 173 G CA 0.442 45.501 45.100 -0.068 0.000 0.802 173 G HN 0.471 nan 8.290 nan 0.000 0.533 174 Y N 1.564 121.880 120.300 0.026 0.000 2.207 174 Y HA -0.073 4.477 4.550 -0.000 0.000 0.287 174 Y C 2.897 178.797 175.900 -0.000 0.000 1.156 174 Y CA 1.822 59.945 58.100 0.037 0.000 1.182 174 Y CB -0.135 38.402 38.460 0.128 0.000 0.979 174 Y HN 0.043 nan 8.280 nan 0.000 0.521 175 R N 0.145 120.634 120.500 -0.020 0.000 2.080 175 R HA -0.225 4.114 4.340 -0.000 0.000 0.236 175 R C 2.394 178.593 176.300 -0.168 0.000 1.137 175 R CA 2.065 58.099 56.100 -0.110 0.000 0.943 175 R CB -0.410 29.900 30.300 0.017 0.000 0.846 175 R HN 0.529 nan 8.270 nan 0.000 0.431 176 E N 0.410 120.531 120.200 -0.131 0.000 2.028 176 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 176 E C 2.084 178.579 176.600 -0.176 0.000 0.984 176 E CA 1.097 57.416 56.400 -0.134 0.000 0.800 176 E CB 0.042 29.672 29.700 -0.117 0.000 0.758 176 E HN 0.209 nan 8.360 nan 0.000 0.448 177 M N 0.140 119.600 119.600 -0.233 0.000 2.080 177 M HA -0.104 4.376 4.480 -0.000 0.000 0.260 177 M C 2.407 178.578 176.300 -0.215 0.000 1.068 177 M CA 1.723 56.880 55.300 -0.239 0.000 1.109 177 M CB -0.487 31.935 32.600 -0.297 0.000 1.342 177 M HN 0.292 nan 8.290 nan 0.000 0.405 178 G N -0.241 108.372 108.800 -0.311 0.000 2.442 178 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 178 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 178 G C 1.432 176.221 174.900 -0.185 0.000 1.141 178 G CA 0.758 45.655 45.100 -0.338 0.000 0.763 178 G HN 0.530 nan 8.290 nan 0.000 0.554 179 Q N -0.976 118.728 119.800 -0.159 0.000 2.269 179 Q HA 0.248 4.588 4.340 -0.000 0.000 0.201 179 Q C 2.381 178.353 176.000 -0.046 0.000 0.946 179 Q CA 0.346 56.097 55.803 -0.086 0.000 0.877 179 Q CB -0.086 28.606 28.738 -0.076 0.000 0.963 179 Q HN 0.483 nan 8.270 nan 0.000 0.472 180 M N 0.288 119.853 119.600 -0.058 0.000 2.349 180 M HA -0.071 4.409 4.480 -0.000 0.000 0.266 180 M C 1.552 177.865 176.300 0.022 0.000 1.076 180 M CA 1.095 56.379 55.300 -0.026 0.000 1.126 180 M CB 0.225 32.794 32.600 -0.051 0.000 1.392 180 M HN 0.251 nan 8.290 nan 0.000 0.440 181 L N -0.126 121.107 121.223 0.018 0.000 2.068 181 L HA -0.036 4.303 4.340 -0.000 0.000 0.204 181 L C 2.648 179.646 176.870 0.214 0.000 1.076 181 L CA 1.038 55.955 54.840 0.129 0.000 0.753 181 L CB -0.774 41.324 42.059 0.065 0.000 0.910 181 L HN 0.299 nan 8.230 nan 0.000 0.439 182 A N -0.175 122.702 122.820 0.095 0.000 2.070 182 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 182 A C 2.171 179.788 177.584 0.056 0.000 1.159 182 A CA 1.504 53.582 52.037 0.068 0.000 0.656 182 A CB -0.384 18.628 19.000 0.021 0.000 0.800 182 A HN 0.212 nan 8.150 nan 0.000 0.453 183 K N 0.037 120.474 120.400 0.062 0.000 2.360 183 K HA -0.136 4.184 4.320 -0.000 0.000 0.201 183 K C 0.847 177.482 176.600 0.057 0.000 1.046 183 K CA 1.849 58.166 56.287 0.049 0.000 0.940 183 K CB -0.036 32.492 32.500 0.046 0.000 0.748 183 K HN 0.594 nan 8.250 nan 0.000 0.465 184 D N -1.751 118.704 120.400 0.092 0.000 3.084 184 D HA 0.088 4.728 4.640 -0.000 0.000 0.294 184 D C 1.141 177.372 176.300 -0.115 0.000 1.165 184 D CA 0.196 54.222 54.000 0.043 0.000 1.008 184 D CB 0.554 41.468 40.800 0.190 0.000 1.266 184 D HN 0.101 nan 8.370 nan 0.000 0.449 185 R N -0.171 120.210 120.500 -0.200 0.000 2.333 185 R HA -0.044 4.296 4.340 -0.000 0.000 0.049 185 R C -0.993 175.149 176.300 -0.263 0.000 0.539 185 R CA -0.135 55.804 56.100 -0.268 0.000 1.141 185 R CB -0.709 29.386 30.300 -0.342 0.000 0.921 185 R HN -0.045 nan 8.270 nan 0.000 0.546 186 F N 2.752 122.716 119.950 0.023 0.000 2.506 186 F HA 0.280 4.806 4.527 -0.000 0.000 0.371 186 F C 0.789 176.596 175.800 0.012 0.000 1.078 186 F CA 0.477 58.487 58.000 0.017 0.000 1.195 186 F CB 1.214 40.230 39.000 0.026 0.000 1.099 186 F HN -0.282 nan 8.300 nan 0.000 0.548 187 T N 5.725 120.378 114.554 0.165 0.000 2.728 187 T HA 0.229 4.579 4.350 -0.000 0.000 0.296 187 T C -0.020 174.762 174.700 0.136 0.000 0.940 187 T CA -0.488 61.685 62.100 0.121 0.000 1.013 187 T CB 0.378 69.300 68.868 0.091 0.000 0.912 187 T HN 0.440 nan 8.240 nan 0.000 0.484 188 L N 4.907 126.205 121.223 0.126 0.000 2.342 188 L HA 0.287 4.627 4.340 -0.000 0.000 0.285 188 L C 1.351 178.359 176.870 0.231 0.000 1.095 188 L CA -0.085 54.845 54.840 0.150 0.000 0.843 188 L CB 0.324 42.438 42.059 0.091 0.000 1.201 188 L HN 0.654 nan 8.230 nan 0.000 0.445 189 K N 3.279 123.783 120.400 0.174 0.000 2.242 189 K HA 0.172 4.491 4.320 -0.000 0.000 0.200 189 K C -0.236 176.450 176.600 0.144 0.000 1.050 189 K CA 0.565 56.941 56.287 0.149 0.000 0.981 189 K CB 0.496 33.062 32.500 0.111 0.000 0.795 189 K HN 0.641 nan 8.250 nan 0.000 0.477 190 E N -0.920 119.379 120.200 0.165 0.000 2.390 190 E HA 0.519 4.869 4.350 -0.000 0.000 0.277 190 E C -1.856 174.879 176.600 0.224 0.000 0.939 190 E CA -0.995 55.511 56.400 0.177 0.000 0.769 190 E CB 2.204 32.014 29.700 0.182 0.000 1.251 190 E HN 0.123 nan 8.360 nan 0.000 0.450 191 A N 1.089 124.071 122.820 0.269 0.000 2.429 191 A HA 0.720 5.040 4.320 -0.000 0.000 0.289 191 A C -1.415 176.356 177.584 0.312 0.000 1.043 191 A CA -0.436 51.814 52.037 0.355 0.000 0.722 191 A CB 1.446 20.746 19.000 0.500 0.000 1.243 191 A HN 0.546 nan 8.150 nan 0.000 0.415 192 A N 3.130 126.078 122.820 0.213 0.000 2.319 192 A HA 0.749 5.069 4.320 -0.000 0.000 0.310 192 A C -0.443 177.002 177.584 -0.232 0.000 1.152 192 A CA -0.285 51.771 52.037 0.032 0.000 0.783 192 A CB 0.786 19.759 19.000 -0.046 0.000 1.184 192 A HN 1.048 nan 8.150 nan 0.000 0.474 193 M N 3.300 122.614 119.600 -0.477 0.000 2.336 193 M HA 0.452 4.932 4.480 -0.000 0.000 0.342 193 M C 0.441 176.497 176.300 -0.406 0.000 1.128 193 M CA -0.276 54.531 55.300 -0.822 0.000 1.016 193 M CB 1.688 33.547 32.600 -1.235 0.000 1.665 193 M HN 0.875 nan 8.290 nan 0.000 0.445 194 T N 1.161 115.513 114.554 -0.337 0.000 2.862 194 T HA 0.589 4.939 4.350 -0.000 0.000 0.276 194 T C 0.983 175.588 174.700 -0.158 0.000 0.974 194 T CA -0.272 61.710 62.100 -0.197 0.000 0.966 194 T CB 1.242 70.021 68.868 -0.147 0.000 1.072 194 T HN 0.727 nan 8.240 nan 0.000 0.538 195 A N 0.637 123.396 122.820 -0.102 0.000 1.930 195 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 195 A C 1.543 179.096 177.584 -0.051 0.000 1.175 195 A CA 0.584 52.581 52.037 -0.066 0.000 0.627 195 A CB -0.631 18.341 19.000 -0.047 0.000 0.815 195 A HN 0.769 nan 8.150 nan 0.000 0.443 196 R N -0.885 119.586 120.500 -0.049 0.000 2.774 196 R HA 0.229 4.569 4.340 -0.000 0.000 0.269 196 R C -0.488 175.777 176.300 -0.059 0.000 1.068 196 R CA -0.370 55.711 56.100 -0.032 0.000 1.180 196 R CB 0.033 30.321 30.300 -0.020 0.000 1.077 196 R HN 0.030 nan 8.270 nan 0.000 0.513 197 R N 0.493 120.978 120.500 -0.024 0.000 4.031 197 R HA 0.122 4.462 4.340 -0.000 0.000 0.269 197 R C 0.030 176.307 176.300 -0.039 0.000 1.668 197 R CA -0.100 55.971 56.100 -0.047 0.000 1.432 197 R CB -0.473 29.868 30.300 0.068 0.000 1.374 197 R HN 0.479 nan 8.270 nan 0.000 0.681 198 S N -0.352 115.288 115.700 -0.099 0.000 2.565 198 S HA 0.443 4.913 4.470 -0.000 0.000 0.274 198 S C -0.931 173.597 174.600 -0.121 0.000 1.309 198 S CA -0.421 57.763 58.200 -0.027 0.000 1.043 198 S CB 0.478 63.654 63.200 -0.039 0.000 0.939 198 S HN 0.381 nan 8.310 nan 0.000 0.504 199 W N 2.229 123.511 121.300 -0.030 0.000 2.656 199 W HA 0.501 5.161 4.660 -0.000 0.000 0.327 199 W C 0.016 176.509 176.519 -0.043 0.000 1.041 199 W CA -0.565 56.766 57.345 -0.024 0.000 1.229 199 W CB 1.470 30.917 29.460 -0.022 0.000 1.397 199 W HN 0.549 nan 8.180 nan 0.000 0.479 200 Q N 3.088 123.001 119.800 0.187 0.000 2.365 200 Q HA 0.685 5.024 4.340 -0.000 0.000 0.269 200 Q C -1.275 174.808 176.000 0.138 0.000 1.061 200 Q CA -0.781 55.091 55.803 0.115 0.000 0.816 200 Q CB 2.096 30.863 28.738 0.049 0.000 1.325 200 Q HN 0.545 nan 8.270 nan 0.000 0.446 201 L N 1.643 122.906 121.223 0.067 0.000 2.362 201 L HA 0.583 4.923 4.340 -0.000 0.000 0.271 201 L C -0.553 176.334 176.870 0.028 0.000 1.002 201 L CA -0.848 54.026 54.840 0.057 0.000 0.818 201 L CB 2.294 44.335 42.059 -0.030 0.000 1.298 201 L HN 0.561 nan 8.230 nan 0.000 0.420 202 T N 2.953 117.546 114.554 0.065 0.000 2.758 202 T HA 0.540 4.890 4.350 -0.000 0.000 0.285 202 T C -0.001 174.737 174.700 0.064 0.000 0.981 202 T CA -0.451 61.686 62.100 0.060 0.000 0.965 202 T CB 1.622 70.536 68.868 0.076 0.000 0.927 202 T HN 0.116 nan 8.240 nan 0.000 0.448 203 L N 3.000 124.253 121.223 0.049 0.000 2.770 203 L HA 0.414 4.754 4.340 -0.000 0.000 0.229 203 L C 1.933 178.867 176.870 0.107 0.000 1.173 203 L CA -0.227 54.660 54.840 0.079 0.000 0.871 203 L CB 0.115 42.219 42.059 0.075 0.000 1.682 203 L HN 0.703 nan 8.230 nan 0.000 0.523 204 N N -0.410 118.369 118.700 0.131 0.000 2.025 204 N HA -0.158 4.581 4.740 -0.000 0.000 0.194 204 N C 0.782 176.350 175.510 0.097 0.000 1.044 204 N CA 1.137 54.252 53.050 0.108 0.000 0.851 204 N CB -0.538 38.007 38.487 0.096 0.000 1.036 204 N HN 0.525 nan 8.380 nan 0.000 0.422 205 N N 0.216 118.981 118.700 0.109 0.000 2.294 205 N HA -0.018 4.722 4.740 -0.000 0.000 0.275 205 N C -0.602 174.969 175.510 0.101 0.000 1.291 205 N CA -0.147 52.965 53.050 0.104 0.000 0.933 205 N CB -0.017 38.544 38.487 0.124 0.000 1.096 205 N HN 0.161 nan 8.380 nan 0.000 0.525 206 D N -0.488 119.970 120.400 0.097 0.000 2.652 206 D HA 0.160 4.800 4.640 -0.000 0.000 0.247 206 D C -0.441 175.921 176.300 0.103 0.000 1.232 206 D CA 0.076 54.128 54.000 0.087 0.000 0.863 206 D CB -0.800 40.043 40.800 0.072 0.000 1.023 206 D HN 0.340 nan 8.370 nan 0.000 0.474 207 I N 1.427 122.067 120.570 0.117 0.000 2.406 207 I HA 0.024 4.193 4.170 -0.000 0.000 0.293 207 I C 0.547 176.719 176.117 0.091 0.000 1.101 207 I CA -0.154 61.224 61.300 0.130 0.000 1.334 207 I CB 0.370 38.455 38.000 0.142 0.000 1.421 207 I HN -0.231 nan 8.210 nan 0.000 0.513 208 K N 6.692 127.175 120.400 0.138 0.000 2.276 208 K HA 0.457 4.777 4.320 -0.000 0.000 0.283 208 K C -0.606 176.039 176.600 0.076 0.000 1.044 208 K CA -0.111 56.264 56.287 0.147 0.000 0.944 208 K CB 1.016 33.661 32.500 0.242 0.000 1.012 208 K HN 0.506 nan 8.250 nan 0.000 0.472 209 L N 3.727 124.917 121.223 -0.056 0.000 2.353 209 L HA 0.277 4.617 4.340 -0.000 0.000 0.270 209 L C -0.892 175.887 176.870 -0.153 0.000 1.003 209 L CA -0.553 54.141 54.840 -0.244 0.000 0.862 209 L CB 0.926 42.698 42.059 -0.478 0.000 1.221 209 L HN 0.676 nan 8.230 nan 0.000 0.430 210 N N 3.864 122.475 118.700 -0.149 0.000 2.401 210 N HA 0.069 4.809 4.740 -0.000 0.000 0.255 210 N C 0.338 175.780 175.510 -0.114 0.000 1.110 210 N CA -0.163 52.853 53.050 -0.055 0.000 0.949 210 N CB 1.529 40.042 38.487 0.044 0.000 1.110 210 N HN 0.578 nan 8.380 nan 0.000 0.490 211 L N 3.514 124.702 121.223 -0.058 0.000 2.470 211 L HA 0.335 4.674 4.340 -0.000 0.000 0.219 211 L C 1.287 178.140 176.870 -0.028 0.000 1.071 211 L CA 0.973 55.775 54.840 -0.064 0.000 0.850 211 L CB -0.786 41.246 42.059 -0.045 0.000 1.040 211 L HN 0.840 nan 8.230 nan 0.000 0.475 212 G N -0.059 108.743 108.800 0.003 0.000 2.568 212 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.222 212 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.222 212 G C 0.516 175.468 174.900 0.087 0.000 1.321 212 G CA 0.182 45.273 45.100 -0.014 0.000 0.893 212 G HN 0.207 nan 8.290 nan 0.000 0.569 213 R N 0.060 120.599 120.500 0.065 0.000 2.404 213 R HA 0.369 4.709 4.340 -0.000 0.000 0.237 213 R C 1.920 178.283 176.300 0.105 0.000 0.907 213 R CA 1.346 57.507 56.100 0.101 0.000 1.063 213 R CB -0.251 30.090 30.300 0.068 0.000 1.134 213 R HN 0.901 nan 8.270 nan 0.000 0.529 214 G N 0.260 109.111 108.800 0.084 0.000 3.022 214 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.157 214 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.157 214 G C -0.790 174.145 174.900 0.057 0.000 1.691 214 G CA -0.237 44.906 45.100 0.073 0.000 1.079 214 G HN 0.352 nan 8.290 nan 0.000 0.549 215 D N -0.048 120.374 120.400 0.037 0.000 2.380 215 D HA 0.320 4.960 4.640 -0.000 0.000 0.230 215 D C 1.068 177.360 176.300 -0.013 0.000 1.154 215 D CA -0.101 53.906 54.000 0.012 0.000 0.859 215 D CB 1.197 42.003 40.800 0.010 0.000 1.045 215 D HN 0.331 nan 8.370 nan 0.000 0.495 216 T N -1.050 113.476 114.554 -0.047 0.000 3.035 216 T HA -0.093 4.257 4.350 -0.000 0.000 0.259 216 T C 1.596 176.221 174.700 -0.125 0.000 1.078 216 T CA 0.062 62.102 62.100 -0.100 0.000 1.132 216 T CB -0.084 68.674 68.868 -0.183 0.000 0.900 216 T HN 0.089 nan 8.240 nan 0.000 0.480 217 M N 1.667 121.199 119.600 -0.113 0.000 2.229 217 M HA 0.166 4.646 4.480 -0.000 0.000 0.264 217 M C 2.113 178.378 176.300 -0.060 0.000 1.063 217 M CA 1.038 56.278 55.300 -0.100 0.000 1.114 217 M CB -0.831 31.717 32.600 -0.086 0.000 1.387 217 M HN 0.320 nan 8.290 nan 0.000 0.420 218 K N -0.584 119.793 120.400 -0.038 0.000 2.057 218 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 218 K C 2.166 178.761 176.600 -0.008 0.000 1.050 218 K CA 1.151 57.429 56.287 -0.016 0.000 0.935 218 K CB -0.147 32.351 32.500 -0.004 0.000 0.715 218 K HN 0.342 nan 8.250 nan 0.000 0.439 219 R N 0.675 121.166 120.500 -0.016 0.000 2.066 219 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 219 R C 2.372 178.671 176.300 -0.000 0.000 1.131 219 R CA 0.752 56.850 56.100 -0.005 0.000 0.955 219 R CB -0.418 29.869 30.300 -0.021 0.000 0.851 219 R HN 0.052 nan 8.270 nan 0.000 0.432 220 L N 0.857 122.048 121.223 -0.054 0.000 2.079 220 L HA -0.159 4.180 4.340 -0.000 0.000 0.210 220 L C 2.175 179.057 176.870 0.021 0.000 1.081 220 L CA 1.928 56.727 54.840 -0.070 0.000 0.752 220 L CB -0.531 41.440 42.059 -0.148 0.000 0.896 220 L HN 0.168 nan 8.230 nan 0.000 0.433 221 A N -0.574 122.249 122.820 0.005 0.000 1.873 221 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 221 A C 2.396 180.003 177.584 0.037 0.000 1.186 221 A CA 1.575 53.622 52.037 0.017 0.000 0.616 221 A CB -0.506 18.495 19.000 0.002 0.000 0.823 221 A HN 0.466 nan 8.150 nan 0.000 0.442 222 R N -1.758 118.767 120.500 0.043 0.000 2.091 222 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 222 R C 2.024 178.358 176.300 0.057 0.000 1.136 222 R CA 1.580 57.707 56.100 0.044 0.000 0.959 222 R CB -0.677 29.649 30.300 0.043 0.000 0.856 222 R HN 0.612 nan 8.270 nan 0.000 0.437 223 F N 1.613 121.526 119.950 -0.061 0.000 2.091 223 F HA -0.278 4.249 4.527 -0.000 0.000 0.299 223 F C 2.115 177.873 175.800 -0.071 0.000 1.103 223 F CA 1.556 59.507 58.000 -0.082 0.000 1.228 223 F CB -0.382 38.513 39.000 -0.174 0.000 0.984 223 F HN -0.274 nan 8.300 nan 0.000 0.477 224 V N 0.570 120.428 119.914 -0.094 0.000 2.343 224 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 224 V C 2.403 178.476 176.094 -0.035 0.000 1.051 224 V CA 2.314 64.542 62.300 -0.120 0.000 1.036 224 V CB -0.816 31.027 31.823 0.033 0.000 0.654 224 V HN 0.521 nan 8.190 nan 0.000 0.451 225 E N 0.491 120.679 120.200 -0.021 0.000 2.072 225 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 225 E C 1.918 178.501 176.600 -0.028 0.000 0.985 225 E CA 1.541 57.938 56.400 -0.004 0.000 0.801 225 E CB -0.074 29.628 29.700 0.002 0.000 0.750 225 E HN 0.684 nan 8.360 nan 0.000 0.452 226 L N -0.627 120.557 121.223 -0.066 0.000 2.818 226 L HA 0.267 4.607 4.340 -0.000 0.000 0.243 226 L C 1.202 178.008 176.870 -0.108 0.000 1.185 226 L CA -0.270 54.531 54.840 -0.066 0.000 0.988 226 L CB -0.050 41.990 42.059 -0.032 0.000 1.292 226 L HN 0.119 nan 8.230 nan 0.000 0.519 227 Y N 1.552 121.657 120.300 -0.326 0.000 2.347 227 Y HA 0.185 4.734 4.550 -0.000 0.000 0.294 227 Y C -0.636 175.192 175.900 -0.119 0.000 1.117 227 Y CA 0.831 58.727 58.100 -0.340 0.000 1.184 227 Y CB -0.799 37.257 38.460 -0.673 0.000 1.047 227 Y HN 0.202 nan 8.280 nan 0.000 0.546 228 P HA -0.268 nan 4.420 nan 0.000 0.215 228 P C 1.928 179.087 177.300 -0.236 0.000 1.163 228 P CA 1.998 64.998 63.100 -0.166 0.000 0.894 228 P CB -0.168 31.503 31.700 -0.048 0.000 0.791 229 V N -1.093 118.719 119.914 -0.170 0.000 2.515 229 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 229 V C 2.256 178.244 176.094 -0.177 0.000 1.058 229 V CA 1.466 63.681 62.300 -0.143 0.000 1.064 229 V CB -0.989 30.780 31.823 -0.091 0.000 0.675 229 V HN 0.013 nan 8.190 nan 0.000 0.461 230 L N -0.488 120.598 121.223 -0.227 0.000 2.109 230 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 230 L C 2.568 179.268 176.870 -0.284 0.000 1.086 230 L CA 1.642 56.354 54.840 -0.213 0.000 0.760 230 L CB -0.593 41.372 42.059 -0.156 0.000 0.910 230 L HN 0.387 nan 8.230 nan 0.000 0.437 231 Q N 0.752 120.257 119.800 -0.492 0.000 2.045 231 Q HA -0.319 4.021 4.340 -0.000 0.000 0.206 231 Q C 2.120 177.988 176.000 -0.220 0.000 0.991 231 Q CA 2.217 57.764 55.803 -0.426 0.000 0.851 231 Q CB -0.350 28.045 28.738 -0.571 0.000 0.911 231 Q HN 0.437 nan 8.270 nan 0.000 0.418 232 Q N -0.965 118.719 119.800 -0.194 0.000 2.170 232 Q HA -0.213 4.127 4.340 -0.000 0.000 0.203 232 Q C 2.032 177.957 176.000 -0.125 0.000 0.976 232 Q CA 1.602 57.326 55.803 -0.131 0.000 0.858 232 Q CB -0.053 28.618 28.738 -0.111 0.000 0.907 232 Q HN 0.481 nan 8.270 nan 0.000 0.433 233 Q N -0.459 119.254 119.800 -0.146 0.000 2.046 233 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 233 Q C 1.851 177.744 176.000 -0.179 0.000 0.975 233 Q CA 1.801 57.510 55.803 -0.156 0.000 0.836 233 Q CB -0.335 28.302 28.738 -0.168 0.000 0.896 233 Q HN 0.495 nan 8.270 nan 0.000 0.428 234 A N -0.224 122.493 122.820 -0.172 0.000 1.898 234 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 234 A C 2.021 179.540 177.584 -0.108 0.000 1.181 234 A CA 1.684 53.626 52.037 -0.159 0.000 0.620 234 A CB -0.649 18.303 19.000 -0.079 0.000 0.819 234 A HN 0.417 nan 8.150 nan 0.000 0.442 235 Q N -0.322 119.427 119.800 -0.086 0.000 2.079 235 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 235 Q C 1.972 177.935 176.000 -0.061 0.000 0.974 235 Q CA 2.453 58.221 55.803 -0.058 0.000 0.840 235 Q CB -0.730 27.976 28.738 -0.052 0.000 0.898 235 Q HN 0.569 nan 8.270 nan 0.000 0.430 236 T N 0.861 115.369 114.554 -0.077 0.000 2.833 236 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 236 T C 0.377 175.032 174.700 -0.076 0.000 1.054 236 T CA 1.470 63.528 62.100 -0.071 0.000 1.135 236 T CB -0.139 68.682 68.868 -0.077 0.000 0.869 236 T HN 0.353 nan 8.240 nan 0.000 0.466 237 D N 0.204 120.542 120.400 -0.103 0.000 2.388 237 D HA 0.283 4.923 4.640 -0.000 0.000 0.221 237 D C 1.419 177.668 176.300 -0.085 0.000 1.133 237 D CA 0.225 54.158 54.000 -0.113 0.000 0.831 237 D CB 0.179 40.868 40.800 -0.186 0.000 0.962 237 D HN 0.431 nan 8.370 nan 0.000 0.502 238 G N 1.544 110.311 108.800 -0.055 0.000 2.203 238 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 238 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 238 G C 0.529 175.431 174.900 0.003 0.000 1.012 238 G CA 0.512 45.600 45.100 -0.020 0.000 0.749 238 G HN 0.160 nan 8.290 nan 0.000 0.512 239 K N -0.561 119.831 120.400 -0.013 0.000 2.303 239 K HA 0.790 5.110 4.320 -0.000 0.000 0.233 239 K C 0.595 177.234 176.600 0.066 0.000 1.046 239 K CA -0.645 55.671 56.287 0.048 0.000 0.895 239 K CB 1.448 33.956 32.500 0.014 0.000 1.220 239 K HN 0.640 nan 8.250 nan 0.000 0.470 240 R N -0.742 119.843 120.500 0.141 0.000 2.698 240 R HA 0.468 4.808 4.340 -0.000 0.000 0.275 240 R C -0.615 175.827 176.300 0.236 0.000 1.001 240 R CA -0.804 55.388 56.100 0.153 0.000 0.896 240 R CB 0.629 31.012 30.300 0.139 0.000 1.218 240 R HN 0.247 nan 8.270 nan 0.000 0.462 241 I N 3.450 124.173 120.570 0.255 0.000 2.421 241 I HA 0.016 4.186 4.170 -0.000 0.000 0.291 241 I C 1.226 177.528 176.117 0.309 0.000 1.089 241 I CA 0.298 61.793 61.300 0.324 0.000 1.354 241 I CB 0.858 39.083 38.000 0.375 0.000 1.413 241 I HN 1.030 nan 8.210 nan 0.000 0.513 242 S N 6.641 122.512 115.700 0.285 0.000 2.486 242 S HA 0.032 4.502 4.470 -0.000 0.000 0.220 242 S C 0.143 174.912 174.600 0.282 0.000 1.011 242 S CA 0.166 58.507 58.200 0.235 0.000 0.921 242 S CB 0.191 63.496 63.200 0.176 0.000 0.785 242 S HN 0.563 nan 8.310 nan 0.000 0.517 243 Y N 0.161 120.536 120.300 0.126 0.000 2.519 243 Y HA 0.611 5.161 4.550 -0.000 0.000 0.336 243 Y C -1.927 174.044 175.900 0.118 0.000 1.089 243 Y CA -1.267 56.882 58.100 0.082 0.000 1.025 243 Y CB 1.727 40.204 38.460 0.029 0.000 1.318 243 Y HN -0.022 nan 8.280 nan 0.000 0.452 244 V N 4.856 124.402 119.914 -0.614 0.000 2.760 244 V HA 0.344 4.464 4.120 -0.000 0.000 0.309 244 V C -1.502 174.119 176.094 -0.788 0.000 1.077 244 V CA -0.842 61.164 62.300 -0.491 0.000 0.910 244 V CB 1.975 33.785 31.823 -0.020 0.000 1.008 244 V HN 0.730 nan 8.190 nan 0.000 0.424 245 D N 4.190 124.263 120.400 -0.544 0.000 2.458 245 D HA 0.325 4.965 4.640 -0.000 0.000 0.258 245 D C -0.231 175.979 176.300 -0.150 0.000 1.134 245 D CA -0.340 53.445 54.000 -0.359 0.000 0.915 245 D CB 1.202 41.879 40.800 -0.205 0.000 1.028 245 D HN 0.220 nan 8.370 nan 0.000 0.508 246 L N 3.508 124.653 121.223 -0.130 0.000 3.001 246 L HA 0.270 4.610 4.340 -0.000 0.000 0.234 246 L C 1.892 178.714 176.870 -0.080 0.000 1.321 246 L CA 0.086 54.893 54.840 -0.055 0.000 1.138 246 L CB -0.656 41.389 42.059 -0.023 0.000 1.503 246 L HN 0.302 nan 8.230 nan 0.000 0.487 247 R N -0.204 120.204 120.500 -0.154 0.000 2.189 247 R HA -0.015 4.325 4.340 -0.000 0.000 0.218 247 R C -0.190 175.953 176.300 -0.261 0.000 1.074 247 R CA 0.954 56.882 56.100 -0.286 0.000 0.991 247 R CB 0.309 30.306 30.300 -0.505 0.000 0.883 247 R HN 0.250 nan 8.270 nan 0.000 0.457 248 Y N 0.140 120.450 120.300 0.016 0.000 2.462 248 Y HA 0.205 4.755 4.550 -0.000 0.000 0.346 248 Y C -0.537 175.373 175.900 0.016 0.000 0.976 248 Y CA -1.802 56.309 58.100 0.019 0.000 1.044 248 Y CB 1.657 40.130 38.460 0.020 0.000 1.230 248 Y HN -0.005 nan 8.280 nan 0.000 0.455 249 D N 1.239 121.771 120.400 0.219 0.000 2.455 249 D HA 0.126 4.766 4.640 -0.000 0.000 0.241 249 D C 0.608 176.961 176.300 0.089 0.000 1.138 249 D CA 1.511 55.578 54.000 0.112 0.000 0.877 249 D CB 0.789 41.634 40.800 0.075 0.000 1.187 249 D HN 0.688 nan 8.370 nan 0.000 0.451 250 S N -0.329 115.410 115.700 0.065 0.000 2.765 250 S HA -0.088 4.381 4.470 -0.000 0.000 0.266 250 S C 0.353 174.987 174.600 0.057 0.000 1.302 250 S CA 0.543 58.771 58.200 0.046 0.000 1.274 250 S CB -1.984 61.230 63.200 0.023 0.000 1.559 250 S HN 1.167 nan 8.310 nan 0.000 0.658 251 G N -0.048 108.804 108.800 0.085 0.000 2.703 251 G HA2 0.859 4.818 3.960 -0.000 0.000 0.294 251 G HA3 0.859 4.818 3.960 -0.000 0.000 0.294 251 G C -0.896 174.062 174.900 0.097 0.000 1.451 251 G CA 0.008 45.163 45.100 0.092 0.000 0.869 251 G HN 1.640 nan 8.290 nan 0.000 0.516 252 A N -0.465 122.403 122.820 0.080 0.000 2.486 252 A HA 1.012 5.332 4.320 -0.000 0.000 0.300 252 A C -0.286 177.337 177.584 0.065 0.000 1.048 252 A CA 0.042 52.117 52.037 0.063 0.000 0.696 252 A CB 1.657 20.693 19.000 0.060 0.000 1.278 252 A HN 2.328 nan 8.150 nan 0.000 0.405 253 A N 0.770 123.614 122.820 0.041 0.000 2.380 253 A HA 0.854 5.174 4.320 -0.000 0.000 0.315 253 A C -1.090 176.511 177.584 0.028 0.000 1.101 253 A CA -0.623 51.448 52.037 0.057 0.000 0.771 253 A CB 1.598 20.648 19.000 0.082 0.000 1.287 253 A HN 1.529 nan 8.150 nan 0.000 0.436 254 V N 0.653 120.625 119.914 0.097 0.000 2.733 254 V HA 0.716 4.836 4.120 -0.000 0.000 0.306 254 V C 0.358 176.556 176.094 0.173 0.000 1.084 254 V CA -0.002 62.386 62.300 0.147 0.000 0.905 254 V CB 2.208 34.168 31.823 0.228 0.000 1.010 254 V HN 1.369 nan 8.190 nan 0.000 0.424 255 G N 3.063 111.983 108.800 0.199 0.000 2.495 255 G HA2 0.742 4.702 3.960 -0.000 0.000 0.318 255 G HA3 0.742 4.702 3.960 -0.000 0.000 0.318 255 G C -1.371 173.645 174.900 0.192 0.000 1.257 255 G CA -0.631 44.497 45.100 0.048 0.000 0.962 255 G HN 0.842 nan 8.290 nan 0.000 0.483 256 W N 0.602 121.968 121.300 0.109 0.000 2.894 256 W HA 0.906 5.566 4.660 -0.000 0.000 0.345 256 W C -0.269 176.294 176.519 0.073 0.000 1.152 256 W CA -1.341 56.059 57.345 0.092 0.000 1.089 256 W CB 1.579 31.081 29.460 0.070 0.000 1.454 256 W HN 0.926 nan 8.180 nan 0.000 0.589 257 A N 0.986 124.010 122.820 0.340 0.000 2.604 257 A HA 0.756 5.076 4.320 -0.000 0.000 0.295 257 A C -2.993 174.710 177.584 0.198 0.000 1.067 257 A CA -1.665 50.490 52.037 0.196 0.000 0.683 257 A CB 0.776 19.851 19.000 0.125 0.000 1.281 257 A HN 0.417 nan 8.150 nan 0.000 0.407 258 P HA 0.347 nan 4.420 nan 0.000 0.270 258 P C -0.588 176.767 177.300 0.093 0.000 1.223 258 P CA -0.242 62.926 63.100 0.113 0.000 0.785 258 P CB 0.321 32.071 31.700 0.083 0.000 0.923 259 L N 2.036 123.304 121.223 0.074 0.000 2.295 259 L HA 0.633 4.972 4.340 -0.000 0.000 0.285 259 L C -2.206 174.694 176.870 0.049 0.000 1.035 259 L CA -2.220 52.658 54.840 0.063 0.000 0.806 259 L CB -0.981 41.111 42.059 0.055 0.000 1.214 259 L HN 0.277 nan 8.230 nan 0.000 0.426 260 P HA 0.000 nan 4.420 nan 0.000 0.216 260 P CA 0.000 63.122 63.100 0.037 0.000 0.800 260 P CB 0.000 31.723 31.700 0.038 0.000 0.726