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 2hdn_1_B DATA FIRST_RESID 59 DATA SEQUENCE GITINTSHVE YDTPTRHYAH VDCPGHADYV KNMITGAAQM DGAILVVAAT DATA SEQUENCE DGPMPQTREH ILLGRQVGVP YIIVFLNKCD MVDDEELLEL VEMEVRELLS DATA SEQUENCE QYDFPGDDTP IVRGSALKAL EGDAEWEAKI LELAGFLDSY IPEPERAIDK DATA SEQUENCE PFLLPIEDVF SISGRGTVVT GRVERGIIKV GEEVEIVGIK ETQKSTCTGV DATA SEQUENCE EMFRKLLDEG RAGENVGVLL RGIKREEIER GQVLAKPGTI KPHTKFESEV DATA SEQUENCE YILSKDEGGR HTPFFKGYRP QFYFRTTDVT GTIELPEGVE MVMPGDNIKM DATA SEQUENCE VVTLIHPIAM DDGLRFAIRE GGRTVGAGVV AKVLG 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 59 G HA2 0.000 nan 3.960 nan 0.000 0.244 59 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 59 G C 0.000 174.908 174.900 0.013 0.000 0.946 59 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 60 I N 1.029 121.611 120.570 0.020 0.000 2.648 60 I HA 0.164 4.334 4.170 0.000 0.000 0.284 60 I C 0.574 176.689 176.117 -0.004 0.000 1.153 60 I CA 0.324 61.645 61.300 0.035 0.000 1.426 60 I CB 0.976 38.991 38.000 0.024 0.000 1.381 60 I HN 0.235 nan 8.210 nan 0.000 0.571 61 T N 7.230 121.781 114.554 -0.005 0.000 2.743 61 T HA 0.413 4.763 4.350 0.000 0.000 0.293 61 T C -0.319 174.342 174.700 -0.066 0.000 0.945 61 T CA -0.107 61.976 62.100 -0.027 0.000 1.030 61 T CB 0.327 69.188 68.868 -0.013 0.000 0.912 61 T HN 0.220 nan 8.240 nan 0.000 0.483 62 I N 4.909 125.438 120.570 -0.070 0.000 2.499 62 I HA 0.384 4.554 4.170 0.000 0.000 0.288 62 I C -1.061 175.001 176.117 -0.091 0.000 1.048 62 I CA -1.199 60.041 61.300 -0.100 0.000 1.062 62 I CB 1.713 39.646 38.000 -0.112 0.000 1.238 62 I HN 0.467 nan 8.210 nan 0.000 0.426 63 N N 6.123 124.756 118.700 -0.112 0.000 2.469 63 N HA 0.572 5.313 4.740 0.000 0.000 0.253 63 N C -0.894 174.540 175.510 -0.126 0.000 0.970 63 N CA -0.235 52.756 53.050 -0.098 0.000 0.940 63 N CB 1.572 40.007 38.487 -0.087 0.000 1.128 63 N HN 0.680 nan 8.380 nan 0.000 0.503 64 T N -1.889 112.614 114.554 -0.085 0.000 2.883 64 T HA 0.527 4.877 4.350 0.000 0.000 0.301 64 T C -0.391 174.300 174.700 -0.015 0.000 1.158 64 T CA -0.756 61.299 62.100 -0.076 0.000 1.007 64 T CB 1.828 70.658 68.868 -0.065 0.000 1.186 64 T HN 0.083 nan 8.240 nan 0.000 0.499 65 S N 0.750 116.459 115.700 0.015 0.000 2.500 65 S HA 0.571 5.041 4.470 0.000 0.000 0.301 65 S C -1.452 173.226 174.600 0.130 0.000 1.092 65 S CA -0.693 57.545 58.200 0.064 0.000 1.030 65 S CB 0.717 63.951 63.200 0.057 0.000 1.031 65 S HN 0.827 nan 8.310 nan 0.000 0.483 66 H N 2.861 121.948 119.070 0.029 0.000 2.823 66 H HA 0.658 5.214 4.556 0.000 0.000 0.332 66 H C -1.708 173.645 175.328 0.043 0.000 0.980 66 H CA -0.231 55.842 56.048 0.042 0.000 1.286 66 H CB 0.970 30.745 29.762 0.021 0.000 1.541 66 H HN 0.408 nan 8.280 nan 0.000 0.521 67 V N 4.859 124.724 119.914 -0.082 0.000 2.914 67 V HA 0.371 4.491 4.120 0.000 0.000 0.314 67 V C -0.564 175.447 176.094 -0.140 0.000 1.084 67 V CA -0.601 61.691 62.300 -0.013 0.000 0.963 67 V CB 2.436 34.252 31.823 -0.011 0.000 1.025 67 V HN 0.810 nan 8.190 nan 0.000 0.432 68 E N 2.751 122.937 120.200 -0.022 0.000 2.288 68 E HA 0.680 5.030 4.350 0.000 0.000 0.268 68 E C -2.014 174.569 176.600 -0.028 0.000 0.885 68 E CA -0.489 55.828 56.400 -0.138 0.000 0.767 68 E CB 2.739 32.493 29.700 0.090 0.000 1.220 68 E HN 0.644 nan 8.360 nan 0.000 0.427 69 Y N -1.409 118.835 120.300 -0.093 0.000 2.689 69 Y HA 0.618 5.168 4.550 0.000 0.000 0.333 69 Y C -1.601 174.315 175.900 0.027 0.000 1.208 69 Y CA -1.420 56.676 58.100 -0.007 0.000 1.055 69 Y CB 1.063 39.504 38.460 -0.032 0.000 1.304 69 Y HN 0.240 nan 8.280 nan 0.000 0.455 70 D N 0.308 120.930 120.400 0.369 0.000 2.575 70 D HA 0.634 5.274 4.640 0.000 0.000 0.236 70 D C -0.756 175.716 176.300 0.287 0.000 1.075 70 D CA -0.415 53.768 54.000 0.306 0.000 0.860 70 D CB 2.240 43.184 40.800 0.239 0.000 1.475 70 D HN 0.829 nan 8.370 nan 0.000 0.474 71 T N -2.046 112.674 114.554 0.277 0.000 2.940 71 T HA 0.505 4.855 4.350 0.000 0.000 0.288 71 T C -1.967 172.812 174.700 0.131 0.000 1.045 71 T CA -1.895 60.327 62.100 0.203 0.000 1.018 71 T CB 1.518 70.546 68.868 0.267 0.000 1.151 71 T HN -0.039 nan 8.240 nan 0.000 0.529 72 P HA -0.084 nan 4.420 nan 0.000 0.218 72 P C 1.385 178.717 177.300 0.053 0.000 1.146 72 P CA 1.456 64.592 63.100 0.060 0.000 0.813 72 P CB -0.061 31.663 31.700 0.040 0.000 0.778 73 T N -6.090 108.498 114.554 0.058 0.000 2.971 73 T HA 0.253 4.603 4.350 0.000 0.000 0.252 73 T C 0.756 175.461 174.700 0.008 0.000 1.022 73 T CA -0.315 61.804 62.100 0.032 0.000 0.980 73 T CB 0.348 69.232 68.868 0.027 0.000 1.044 73 T HN -0.041 nan 8.240 nan 0.000 0.501 74 R N 0.242 120.743 120.500 0.002 0.000 2.867 74 R HA 0.557 4.897 4.340 0.000 0.000 0.268 74 R C -1.761 174.441 176.300 -0.164 0.000 1.014 74 R CA -0.804 55.208 56.100 -0.146 0.000 0.946 74 R CB 1.312 31.401 30.300 -0.352 0.000 1.208 74 R HN 0.292 nan 8.270 nan 0.000 0.477 75 H N 0.659 119.519 119.070 -0.350 0.000 2.466 75 H HA 0.409 4.965 4.556 0.000 0.000 0.338 75 H C -1.430 173.617 175.328 -0.469 0.000 1.091 75 H CA -0.356 55.537 56.048 -0.259 0.000 1.207 75 H CB 0.676 30.355 29.762 -0.139 0.000 1.466 75 H HN 0.390 nan 8.280 nan 0.000 0.493 76 Y N 2.448 122.234 120.300 -0.857 0.000 2.429 76 Y HA 0.616 5.166 4.550 0.000 0.000 0.342 76 Y C -0.203 175.190 175.900 -0.845 0.000 1.004 76 Y CA -0.823 56.830 58.100 -0.745 0.000 1.075 76 Y CB 2.002 39.982 38.460 -0.800 0.000 1.214 76 Y HN 0.804 nan 8.280 nan 0.000 0.455 77 A N 2.536 125.163 122.820 -0.322 0.000 2.287 77 A HA 0.549 4.869 4.320 0.000 0.000 0.317 77 A C -1.650 175.784 177.584 -0.251 0.000 1.220 77 A CA -0.530 51.321 52.037 -0.311 0.000 0.835 77 A CB 0.190 19.126 19.000 -0.107 0.000 1.180 77 A HN 0.943 nan 8.150 nan 0.000 0.500 78 H N 1.780 120.576 119.070 -0.457 0.000 2.658 78 H HA 0.592 5.148 4.556 0.000 0.000 0.337 78 H C -0.631 174.577 175.328 -0.200 0.000 1.009 78 H CA -0.824 55.079 56.048 -0.242 0.000 1.231 78 H CB 1.441 31.131 29.762 -0.120 0.000 1.508 78 H HN 0.614 nan 8.280 nan 0.000 0.517 79 V N 2.215 122.111 119.914 -0.029 0.000 2.716 79 V HA 0.498 4.618 4.120 0.000 0.000 0.304 79 V C -0.275 175.878 176.094 0.098 0.000 1.053 79 V CA -0.702 61.621 62.300 0.038 0.000 0.984 79 V CB 1.683 33.499 31.823 -0.012 0.000 1.021 79 V HN 0.878 nan 8.190 nan 0.000 0.467 80 D N 1.039 121.499 120.400 0.101 0.000 2.970 80 D HA 0.601 5.241 4.640 0.000 0.000 0.230 80 D C -1.223 175.060 176.300 -0.028 0.000 1.276 80 D CA -0.072 54.005 54.000 0.129 0.000 0.910 80 D CB 1.799 42.715 40.800 0.193 0.000 1.590 80 D HN 0.928 nan 8.370 nan 0.000 0.551 81 C N 4.802 123.987 119.300 -0.192 0.000 2.529 81 C HA 0.611 5.071 4.460 0.000 0.000 0.329 81 C C -0.895 173.999 174.990 -0.160 0.000 1.194 81 C CA -1.092 57.684 59.018 -0.403 0.000 1.779 81 C CB 2.020 29.170 27.740 -0.983 0.000 2.322 81 C HN 0.591 nan 8.230 nan 0.000 0.500 82 P HA 0.067 nan 4.420 nan 0.000 0.214 82 P C 0.519 177.871 177.300 0.086 0.000 1.162 82 P CA 1.370 64.481 63.100 0.017 0.000 0.874 82 P CB 0.274 31.971 31.700 -0.004 0.000 0.784 83 G N -1.983 106.843 108.800 0.044 0.000 2.537 83 G HA2 0.188 4.149 3.960 0.000 0.000 0.323 83 G HA3 0.188 4.149 3.960 0.000 0.000 0.323 83 G C 0.551 175.594 174.900 0.239 0.000 1.207 83 G CA -0.263 44.922 45.100 0.142 0.000 0.976 83 G HN 0.141 nan 8.290 nan 0.000 0.487 84 H N 0.629 119.837 119.070 0.231 0.000 2.353 84 H HA -0.188 4.368 4.556 0.000 0.000 0.298 84 H C 2.565 178.018 175.328 0.207 0.000 1.103 84 H CA 2.113 58.346 56.048 0.308 0.000 1.293 84 H CB -0.049 29.822 29.762 0.182 0.000 1.372 84 H HN 0.460 nan 8.280 nan 0.000 0.501 85 A N 1.034 123.917 122.820 0.104 0.000 1.940 85 A HA -0.192 4.128 4.320 0.000 0.000 0.219 85 A C 2.181 179.666 177.584 -0.164 0.000 1.176 85 A CA 1.827 53.856 52.037 -0.013 0.000 0.631 85 A CB -0.353 18.664 19.000 0.029 0.000 0.814 85 A HN 0.519 nan 8.150 nan 0.000 0.446 86 D N -1.246 119.055 120.400 -0.165 0.000 2.097 86 D HA -0.157 4.483 4.640 0.000 0.000 0.195 86 D C 1.732 177.804 176.300 -0.380 0.000 0.989 86 D CA 1.468 55.296 54.000 -0.287 0.000 0.827 86 D CB -0.444 40.164 40.800 -0.321 0.000 0.966 86 D HN 0.575 nan 8.370 nan 0.000 0.456 87 Y N 1.442 121.587 120.300 -0.258 0.000 2.128 87 Y HA -0.209 4.341 4.550 0.000 0.000 0.284 87 Y C 2.646 178.336 175.900 -0.351 0.000 1.154 87 Y CA 0.587 58.474 58.100 -0.355 0.000 1.149 87 Y CB -0.831 37.287 38.460 -0.571 0.000 0.976 87 Y HN -0.180 nan 8.280 nan 0.000 0.505 88 V N 0.234 120.009 119.914 -0.231 0.000 2.233 88 V HA -0.349 3.771 4.120 0.000 0.000 0.247 88 V C 2.184 178.127 176.094 -0.252 0.000 1.050 88 V CA 2.228 64.405 62.300 -0.205 0.000 1.010 88 V CB -0.657 31.068 31.823 -0.163 0.000 0.637 88 V HN 0.368 nan 8.190 nan 0.000 0.444 89 K N 0.004 120.167 120.400 -0.395 0.000 2.032 89 K HA -0.191 4.129 4.320 0.000 0.000 0.209 89 K C 2.158 178.596 176.600 -0.269 0.000 1.048 89 K CA 1.611 57.613 56.287 -0.475 0.000 0.927 89 K CB -0.382 31.790 32.500 -0.547 0.000 0.712 89 K HN 0.408 nan 8.250 nan 0.000 0.441 90 N N 0.807 119.365 118.700 -0.236 0.000 2.084 90 N HA -0.114 4.626 4.740 0.000 0.000 0.190 90 N C 1.839 177.276 175.510 -0.122 0.000 1.030 90 N CA 1.362 54.307 53.050 -0.174 0.000 0.849 90 N CB -0.059 38.306 38.487 -0.204 0.000 1.012 90 N HN 0.209 nan 8.380 nan 0.000 0.423 91 M N 0.278 119.811 119.600 -0.111 0.000 2.117 91 M HA -0.104 4.376 4.480 0.000 0.000 0.262 91 M C 2.124 178.387 176.300 -0.062 0.000 1.065 91 M CA 1.215 56.473 55.300 -0.070 0.000 1.114 91 M CB -0.364 32.200 32.600 -0.061 0.000 1.361 91 M HN 0.088 nan 8.290 nan 0.000 0.408 92 I N 0.125 120.650 120.570 -0.075 0.000 2.193 92 I HA -0.237 3.933 4.170 0.000 0.000 0.240 92 I C 2.530 178.595 176.117 -0.087 0.000 1.084 92 I CA 1.777 63.039 61.300 -0.064 0.000 1.365 92 I CB -0.722 37.257 38.000 -0.035 0.000 1.064 92 I HN 0.384 nan 8.210 nan 0.000 0.410 93 T N -1.113 113.385 114.554 -0.093 0.000 3.077 93 T HA 0.007 4.357 4.350 0.000 0.000 0.269 93 T C 1.633 176.291 174.700 -0.070 0.000 1.146 93 T CA 0.675 62.723 62.100 -0.086 0.000 1.091 93 T CB -0.486 68.334 68.868 -0.079 0.000 0.892 93 T HN 0.638 nan 8.240 nan 0.000 0.533 94 G N 0.709 109.471 108.800 -0.063 0.000 2.155 94 G HA2 -0.219 3.741 3.960 0.000 0.000 0.257 94 G HA3 -0.219 3.741 3.960 0.000 0.000 0.257 94 G C 1.162 176.041 174.900 -0.036 0.000 0.983 94 G CA 0.473 45.547 45.100 -0.043 0.000 0.676 94 G HN 1.086 nan 8.290 nan 0.000 0.528 95 A N -0.088 122.703 122.820 -0.049 0.000 1.873 95 A HA 0.400 4.720 4.320 0.000 0.000 0.218 95 A C 1.925 179.494 177.584 -0.025 0.000 1.193 95 A CA 2.294 54.306 52.037 -0.041 0.000 0.629 95 A CB -0.369 18.594 19.000 -0.061 0.000 0.826 95 A HN 2.127 nan 8.150 nan 0.000 0.447 96 A N 1.082 123.881 122.820 -0.035 0.000 2.444 96 A HA 0.523 4.843 4.320 0.000 0.000 0.332 96 A C 0.112 177.688 177.584 -0.013 0.000 1.430 96 A CA -0.665 51.362 52.037 -0.017 0.000 0.975 96 A CB 0.046 19.020 19.000 -0.042 0.000 1.147 96 A HN 0.521 nan 8.150 nan 0.000 0.524 97 Q N 2.827 122.629 119.800 0.003 0.000 2.230 97 Q HA 0.696 5.036 4.340 0.000 0.000 0.248 97 Q C -1.063 174.944 176.000 0.012 0.000 0.915 97 Q CA -0.079 55.728 55.803 0.006 0.000 0.900 97 Q CB 1.310 30.056 28.738 0.013 0.000 1.229 97 Q HN 0.624 nan 8.270 nan 0.000 0.439 98 M N 2.123 121.733 119.600 0.017 0.000 2.393 98 M HA 0.281 4.761 4.480 0.000 0.000 0.299 98 M C -0.350 175.983 176.300 0.055 0.000 1.103 98 M CA -0.673 54.642 55.300 0.025 0.000 0.910 98 M CB 2.344 34.947 32.600 0.006 0.000 1.659 98 M HN 0.540 nan 8.290 nan 0.000 0.445 99 D N 1.402 121.849 120.400 0.079 0.000 2.333 99 D HA 0.195 4.835 4.640 0.000 0.000 0.208 99 D C 0.626 177.045 176.300 0.198 0.000 0.984 99 D CA 0.661 54.737 54.000 0.126 0.000 0.873 99 D CB 0.834 41.704 40.800 0.117 0.000 0.935 99 D HN 0.809 nan 8.370 nan 0.000 0.521 100 G N -0.404 108.488 108.800 0.154 0.000 2.703 100 G HA2 0.570 4.530 3.960 0.000 0.000 0.294 100 G HA3 0.570 4.530 3.960 0.000 0.000 0.294 100 G C -1.787 173.157 174.900 0.073 0.000 1.451 100 G CA -0.259 44.950 45.100 0.182 0.000 0.869 100 G HN 0.145 nan 8.290 nan 0.000 0.516 101 A N 0.314 123.158 122.820 0.039 0.000 2.413 101 A HA 0.857 5.177 4.320 0.000 0.000 0.307 101 A C -0.781 176.774 177.584 -0.048 0.000 1.087 101 A CA -0.699 51.314 52.037 -0.040 0.000 0.750 101 A CB 1.293 20.249 19.000 -0.074 0.000 1.296 101 A HN 0.726 nan 8.150 nan 0.000 0.423 102 I N 2.115 122.639 120.570 -0.076 0.000 2.371 102 I HA 0.202 4.372 4.170 0.000 0.000 0.282 102 I C -0.715 175.374 176.117 -0.046 0.000 1.031 102 I CA -0.552 60.717 61.300 -0.051 0.000 1.180 102 I CB 1.298 39.270 38.000 -0.047 0.000 1.336 102 I HN 0.548 nan 8.210 nan 0.000 0.467 103 L N 8.887 130.079 121.223 -0.053 0.000 2.315 103 L HA 0.338 4.679 4.340 0.000 0.000 0.283 103 L C -0.394 176.476 176.870 0.001 0.000 1.089 103 L CA 0.164 54.972 54.840 -0.053 0.000 0.833 103 L CB 0.969 42.973 42.059 -0.092 0.000 1.170 103 L HN 0.265 nan 8.230 nan 0.000 0.442 104 V N 6.370 126.292 119.914 0.015 0.000 2.394 104 V HA 0.470 4.590 4.120 0.000 0.000 0.282 104 V C -0.301 175.787 176.094 -0.010 0.000 1.031 104 V CA -0.528 61.805 62.300 0.054 0.000 0.881 104 V CB 1.590 33.465 31.823 0.088 0.000 0.982 104 V HN 0.532 nan 8.190 nan 0.000 0.451 105 V N 4.454 124.345 119.914 -0.039 0.000 2.447 105 V HA 0.587 4.707 4.120 0.000 0.000 0.292 105 V C 0.422 176.459 176.094 -0.095 0.000 1.021 105 V CA -0.824 61.436 62.300 -0.067 0.000 0.850 105 V CB 1.725 33.507 31.823 -0.069 0.000 1.005 105 V HN 0.967 nan 8.190 nan 0.000 0.426 106 A N 3.645 126.414 122.820 -0.084 0.000 2.524 106 A HA 0.566 4.886 4.320 0.000 0.000 0.250 106 A C 1.521 179.047 177.584 -0.097 0.000 1.078 106 A CA 0.523 52.500 52.037 -0.099 0.000 0.761 106 A CB 0.560 19.515 19.000 -0.076 0.000 1.012 106 A HN 1.420 nan 8.150 nan 0.000 0.500 107 A N 2.586 125.337 122.820 -0.116 0.000 2.015 107 A HA -0.048 4.272 4.320 0.000 0.000 0.219 107 A C 2.236 179.779 177.584 -0.068 0.000 1.163 107 A CA 2.214 54.195 52.037 -0.092 0.000 0.646 107 A CB -1.074 17.866 19.000 -0.100 0.000 0.806 107 A HN 1.208 nan 8.150 nan 0.000 0.448 108 T N -1.781 112.732 114.554 -0.069 0.000 2.737 108 T HA -0.138 4.212 4.350 0.000 0.000 0.265 108 T C 1.215 175.888 174.700 -0.046 0.000 1.038 108 T CA 1.665 63.734 62.100 -0.053 0.000 1.144 108 T CB -0.431 68.406 68.868 -0.052 0.000 0.866 108 T HN 0.365 nan 8.240 nan 0.000 0.434 109 D N 1.169 121.540 120.400 -0.049 0.000 2.271 109 D HA 0.366 5.006 4.640 0.000 0.000 0.206 109 D C 1.423 177.697 176.300 -0.043 0.000 0.967 109 D CA 1.072 55.046 54.000 -0.044 0.000 0.867 109 D CB -0.363 40.410 40.800 -0.045 0.000 0.960 109 D HN 0.760 nan 8.370 nan 0.000 0.509 110 G N 0.768 109.539 108.800 -0.049 0.000 2.782 110 G HA2 -0.201 3.759 3.960 0.000 0.000 0.228 110 G HA3 -0.201 3.759 3.960 0.000 0.000 0.228 110 G C -2.472 172.400 174.900 -0.048 0.000 1.372 110 G CA -0.995 44.078 45.100 -0.045 0.000 0.862 110 G HN 0.037 nan 8.290 nan 0.000 0.547 111 P HA 0.397 nan 4.420 nan 0.000 0.269 111 P C 0.356 177.625 177.300 -0.050 0.000 1.217 111 P CA 0.313 63.386 63.100 -0.046 0.000 0.783 111 P CB 0.370 32.053 31.700 -0.028 0.000 0.898 112 M N 1.150 120.709 119.600 -0.067 0.000 2.779 112 M HA 0.277 4.757 4.480 0.000 0.000 0.277 112 M C -1.949 174.296 176.300 -0.091 0.000 1.284 112 M CA -2.175 53.081 55.300 -0.074 0.000 0.801 112 M CB 0.807 33.357 32.600 -0.084 0.000 1.712 112 M HN 0.042 nan 8.290 nan 0.000 0.453 113 P HA -0.141 nan 4.420 nan 0.000 0.213 113 P C 1.105 178.302 177.300 -0.171 0.000 1.170 113 P CA 1.815 64.847 63.100 -0.113 0.000 0.902 113 P CB 0.056 31.684 31.700 -0.119 0.000 0.789 114 Q N -1.227 118.425 119.800 -0.248 0.000 2.181 114 Q HA -0.134 4.206 4.340 0.000 0.000 0.205 114 Q C 2.061 177.776 176.000 -0.476 0.000 0.980 114 Q CA 1.742 57.313 55.803 -0.386 0.000 0.862 114 Q CB -0.937 27.577 28.738 -0.374 0.000 0.905 114 Q HN 0.308 nan 8.270 nan 0.000 0.429 115 T N 0.658 115.037 114.554 -0.291 0.000 2.684 115 T HA -0.213 4.137 4.350 0.000 0.000 0.267 115 T C 1.707 176.312 174.700 -0.157 0.000 1.036 115 T CA 1.527 63.501 62.100 -0.210 0.000 1.148 115 T CB -0.184 68.608 68.868 -0.125 0.000 0.863 115 T HN 0.311 nan 8.240 nan 0.000 0.436 116 R N 0.808 121.235 120.500 -0.122 0.000 2.066 116 R HA -0.110 4.230 4.340 0.000 0.000 0.232 116 R C 2.454 178.666 176.300 -0.148 0.000 1.131 116 R CA 1.860 57.900 56.100 -0.100 0.000 0.955 116 R CB -0.215 30.079 30.300 -0.010 0.000 0.851 116 R HN 0.405 nan 8.270 nan 0.000 0.432 117 E N -0.481 119.669 120.200 -0.083 0.000 2.085 117 E HA -0.238 4.112 4.350 0.000 0.000 0.194 117 E C 1.815 178.477 176.600 0.102 0.000 0.994 117 E CA 1.774 58.187 56.400 0.022 0.000 0.801 117 E CB -0.048 29.725 29.700 0.121 0.000 0.743 117 E HN 0.458 nan 8.360 nan 0.000 0.453 118 H N 0.080 119.119 119.070 -0.052 0.000 2.353 118 H HA -0.087 4.469 4.556 0.000 0.000 0.300 118 H C 2.152 177.400 175.328 -0.133 0.000 1.090 118 H CA 1.538 57.522 56.048 -0.108 0.000 1.327 118 H CB -0.410 29.241 29.762 -0.185 0.000 1.383 118 H HN 0.275 nan 8.280 nan 0.000 0.508 119 I N -0.167 120.368 120.570 -0.057 0.000 2.226 119 I HA -0.239 3.932 4.170 0.000 0.000 0.245 119 I C 2.380 178.413 176.117 -0.139 0.000 1.100 119 I CA 0.758 61.979 61.300 -0.131 0.000 1.374 119 I CB -0.226 37.651 38.000 -0.206 0.000 1.057 119 I HN 0.150 nan 8.210 nan 0.000 0.413 120 L N 0.947 121.947 121.223 -0.372 0.000 2.017 120 L HA -0.183 4.157 4.340 0.000 0.000 0.208 120 L C 2.301 179.160 176.870 -0.018 0.000 1.073 120 L CA 1.798 56.450 54.840 -0.312 0.000 0.745 120 L CB -0.796 41.099 42.059 -0.273 0.000 0.894 120 L HN 0.151 nan 8.230 nan 0.000 0.432 121 L N -0.614 120.616 121.223 0.011 0.000 2.042 121 L HA -0.194 4.146 4.340 0.000 0.000 0.210 121 L C 2.453 179.357 176.870 0.056 0.000 1.076 121 L CA 1.411 56.278 54.840 0.045 0.000 0.749 121 L CB -1.213 40.866 42.059 0.034 0.000 0.893 121 L HN 0.503 nan 8.230 nan 0.000 0.432 122 G N -0.447 108.396 108.800 0.071 0.000 2.446 122 G HA2 -0.343 3.617 3.960 0.000 0.000 0.217 122 G HA3 -0.343 3.617 3.960 0.000 0.000 0.217 122 G C 1.636 176.669 174.900 0.222 0.000 1.168 122 G CA 0.949 46.129 45.100 0.133 0.000 0.771 122 G HN 0.219 nan 8.290 nan 0.000 0.551 123 R N 0.050 120.701 120.500 0.251 0.000 2.080 123 R HA -0.062 4.278 4.340 0.000 0.000 0.236 123 R C 2.788 179.120 176.300 0.053 0.000 1.137 123 R CA 1.691 57.842 56.100 0.085 0.000 0.943 123 R CB -0.474 29.849 30.300 0.040 0.000 0.846 123 R HN 0.286 nan 8.270 nan 0.000 0.431 124 Q N -0.126 119.720 119.800 0.076 0.000 2.030 124 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 124 Q C 2.042 178.078 176.000 0.059 0.000 0.986 124 Q CA 2.191 58.037 55.803 0.072 0.000 0.843 124 Q CB -0.497 28.293 28.738 0.087 0.000 0.904 124 Q HN 0.492 nan 8.270 nan 0.000 0.420 125 V N -3.381 116.564 119.914 0.053 0.000 3.573 125 V HA 0.334 4.454 4.120 0.000 0.000 0.270 125 V C 1.132 177.244 176.094 0.030 0.000 1.221 125 V CA 0.982 63.303 62.300 0.035 0.000 1.163 125 V CB -0.295 31.539 31.823 0.018 0.000 0.847 125 V HN 0.439 nan 8.190 nan 0.000 0.468 126 G N -0.149 108.675 108.800 0.039 0.000 2.141 126 G HA2 -0.173 3.787 3.960 0.000 0.000 0.195 126 G HA3 -0.173 3.787 3.960 0.000 0.000 0.195 126 G C -0.104 174.820 174.900 0.040 0.000 1.012 126 G CA -0.143 44.972 45.100 0.025 0.000 0.696 126 G HN 0.736 nan 8.290 nan 0.000 0.508 127 V N 2.128 122.094 119.914 0.087 0.000 2.439 127 V HA 0.234 4.354 4.120 0.000 0.000 0.271 127 V C 0.293 176.464 176.094 0.128 0.000 1.040 127 V CA -0.367 61.989 62.300 0.094 0.000 1.002 127 V CB 1.257 33.133 31.823 0.089 0.000 1.000 127 V HN 0.291 nan 8.190 nan 0.000 0.477 128 P HA -0.061 nan 4.420 nan 0.000 0.219 128 P C -0.285 176.697 177.300 -0.529 0.000 1.150 128 P CA 1.152 64.066 63.100 -0.309 0.000 0.814 128 P CB 0.308 31.726 31.700 -0.470 0.000 0.787 129 Y N -1.077 119.332 120.300 0.182 0.000 2.524 129 Y HA 0.573 5.123 4.550 0.000 0.000 0.347 129 Y C 0.321 176.265 175.900 0.073 0.000 1.005 129 Y CA -1.069 57.137 58.100 0.177 0.000 1.025 129 Y CB 1.950 40.481 38.460 0.119 0.000 1.275 129 Y HN -0.302 nan 8.280 nan 0.000 0.460 130 I N 3.830 124.521 120.570 0.202 0.000 2.569 130 I HA 0.444 4.614 4.170 0.000 0.000 0.290 130 I C -1.081 175.029 176.117 -0.011 0.000 1.088 130 I CA -0.596 60.679 61.300 -0.042 0.000 1.047 130 I CB 2.068 39.833 38.000 -0.392 0.000 1.237 130 I HN 0.464 nan 8.210 nan 0.000 0.421 131 I N 5.925 126.466 120.570 -0.049 0.000 2.493 131 I HA 0.477 4.647 4.170 0.000 0.000 0.298 131 I C -0.525 175.520 176.117 -0.119 0.000 0.998 131 I CA -0.932 60.274 61.300 -0.157 0.000 1.137 131 I CB 2.267 40.210 38.000 -0.094 0.000 1.310 131 I HN 0.157 nan 8.210 nan 0.000 0.445 132 V N 5.489 125.318 119.914 -0.142 0.000 2.581 132 V HA 0.376 4.496 4.120 0.000 0.000 0.303 132 V C -0.891 175.242 176.094 0.065 0.000 1.041 132 V CA -0.665 61.603 62.300 -0.053 0.000 0.907 132 V CB 1.922 33.694 31.823 -0.085 0.000 0.994 132 V HN 0.428 nan 8.190 nan 0.000 0.442 133 F N 4.834 124.737 119.950 -0.078 0.000 2.500 133 F HA 0.551 5.078 4.527 0.000 0.000 0.349 133 F C -0.442 175.330 175.800 -0.045 0.000 1.127 133 F CA -1.013 56.959 58.000 -0.048 0.000 0.998 133 F CB 1.053 40.034 39.000 -0.031 0.000 1.237 133 F HN 0.315 nan 8.300 nan 0.000 0.439 134 L N 5.915 126.937 121.223 -0.334 0.000 2.385 134 L HA 0.161 4.501 4.340 0.000 0.000 0.281 134 L C 0.065 176.561 176.870 -0.623 0.000 1.106 134 L CA -0.016 54.618 54.840 -0.344 0.000 0.856 134 L CB 0.070 42.003 42.059 -0.210 0.000 1.186 134 L HN 0.606 nan 8.230 nan 0.000 0.453 135 N N 2.919 121.324 118.700 -0.492 0.000 2.476 135 N HA 0.260 5.000 4.740 0.000 0.000 0.276 135 N C -0.172 175.151 175.510 -0.311 0.000 1.204 135 N CA -0.456 52.294 53.050 -0.499 0.000 0.974 135 N CB 0.868 39.193 38.487 -0.271 0.000 1.204 135 N HN 0.361 nan 8.380 nan 0.000 0.543 136 K N -0.319 119.903 120.400 -0.296 0.000 3.160 136 K HA -0.196 4.125 4.320 0.000 0.000 0.280 136 K C 0.211 176.678 176.600 -0.221 0.000 1.154 136 K CA 0.388 56.533 56.287 -0.237 0.000 0.822 136 K CB -2.197 30.210 32.500 -0.156 0.000 1.239 136 K HN 0.463 nan 8.250 nan 0.000 0.489 137 C N 1.533 120.672 119.300 -0.267 0.000 2.491 137 C HA -0.058 4.402 4.460 0.000 0.000 0.277 137 C C 1.971 176.923 174.990 -0.065 0.000 1.455 137 C CA 0.827 59.770 59.018 -0.124 0.000 1.758 137 C CB -0.730 26.993 27.740 -0.028 0.000 1.745 137 C HN 0.598 nan 8.230 nan 0.000 0.558 138 D N -0.428 119.815 120.400 -0.262 0.000 2.363 138 D HA -0.064 4.576 4.640 0.000 0.000 0.226 138 D C 1.520 177.798 176.300 -0.037 0.000 1.020 138 D CA 0.556 54.480 54.000 -0.127 0.000 0.892 138 D CB -0.064 40.506 40.800 -0.384 0.000 0.900 138 D HN 0.328 nan 8.370 nan 0.000 0.531 139 M N 0.158 119.724 119.600 -0.056 0.000 2.800 139 M HA 0.137 4.617 4.480 0.000 0.000 0.257 139 M C 0.507 176.802 176.300 -0.010 0.000 1.309 139 M CA 0.345 55.624 55.300 -0.035 0.000 1.202 139 M CB 0.725 33.291 32.600 -0.057 0.000 1.273 139 M HN -0.246 nan 8.290 nan 0.000 0.528 140 V N 1.513 121.421 119.914 -0.010 0.000 3.214 140 V HA 0.218 4.339 4.120 0.000 0.000 0.306 140 V C -0.216 175.895 176.094 0.028 0.000 1.078 140 V CA 0.137 62.438 62.300 0.002 0.000 1.077 140 V CB 1.069 32.887 31.823 -0.009 0.000 1.121 140 V HN 0.646 nan 8.190 nan 0.000 0.468 141 D N -1.776 118.637 120.400 0.022 0.000 2.848 141 D HA 0.116 4.756 4.640 0.000 0.000 0.303 141 D C -0.838 175.472 176.300 0.017 0.000 1.665 141 D CA -0.336 53.681 54.000 0.029 0.000 0.807 141 D CB -0.120 40.698 40.800 0.030 0.000 1.288 141 D HN 0.414 nan 8.370 nan 0.000 0.441 142 D N 1.403 121.809 120.400 0.011 0.000 2.446 142 D HA 0.057 4.697 4.640 0.000 0.000 0.251 142 D C 0.765 177.067 176.300 0.004 0.000 1.137 142 D CA -0.259 53.745 54.000 0.005 0.000 0.890 142 D CB 2.015 42.815 40.800 0.001 0.000 1.071 142 D HN 0.008 nan 8.370 nan 0.000 0.528 143 E N 1.814 122.017 120.200 0.005 0.000 2.197 143 E HA -0.273 4.077 4.350 0.000 0.000 0.205 143 E C 1.454 178.054 176.600 0.000 0.000 1.029 143 E CA 1.614 58.016 56.400 0.004 0.000 0.828 143 E CB 0.276 29.977 29.700 0.003 0.000 0.737 143 E HN 0.365 nan 8.360 nan 0.000 0.464 144 E N -0.082 120.117 120.200 -0.001 0.000 2.017 144 E HA -0.176 4.174 4.350 0.000 0.000 0.193 144 E C 2.317 178.914 176.600 -0.005 0.000 0.997 144 E CA 1.341 57.739 56.400 -0.003 0.000 0.804 144 E CB -0.414 29.285 29.700 -0.002 0.000 0.757 144 E HN 0.377 nan 8.360 nan 0.000 0.448 145 L N 0.767 121.986 121.223 -0.006 0.000 1.990 145 L HA -0.245 4.095 4.340 0.000 0.000 0.213 145 L C 2.744 179.606 176.870 -0.014 0.000 1.072 145 L CA 1.124 55.958 54.840 -0.010 0.000 0.755 145 L CB -0.732 41.320 42.059 -0.011 0.000 0.889 145 L HN 0.146 nan 8.230 nan 0.000 0.432 146 L N -0.410 120.806 121.223 -0.013 0.000 1.990 146 L HA -0.250 4.090 4.340 0.000 0.000 0.213 146 L C 2.598 179.458 176.870 -0.017 0.000 1.072 146 L CA 1.580 56.409 54.840 -0.018 0.000 0.755 146 L CB -0.774 41.279 42.059 -0.011 0.000 0.889 146 L HN 0.337 nan 8.230 nan 0.000 0.432 147 E N -0.077 120.116 120.200 -0.011 0.000 2.171 147 E HA -0.276 4.074 4.350 0.000 0.000 0.197 147 E C 2.052 178.646 176.600 -0.011 0.000 0.997 147 E CA 1.225 57.619 56.400 -0.009 0.000 0.810 147 E CB -0.166 29.531 29.700 -0.005 0.000 0.738 147 E HN 0.273 nan 8.360 nan 0.000 0.467 148 L N 0.546 121.762 121.223 -0.011 0.000 1.988 148 L HA -0.151 4.189 4.340 0.000 0.000 0.207 148 L C 2.274 179.135 176.870 -0.015 0.000 1.071 148 L CA 1.449 56.282 54.840 -0.011 0.000 0.744 148 L CB -0.668 41.385 42.059 -0.011 0.000 0.893 148 L HN -0.082 nan 8.230 nan 0.000 0.433 149 V N 0.265 120.167 119.914 -0.021 0.000 2.282 149 V HA -0.335 3.785 4.120 0.000 0.000 0.249 149 V C 2.569 178.647 176.094 -0.026 0.000 1.057 149 V CA 2.149 64.433 62.300 -0.027 0.000 1.032 149 V CB -0.950 30.851 31.823 -0.038 0.000 0.645 149 V HN 0.517 nan 8.190 nan 0.000 0.447 150 E N -0.338 119.846 120.200 -0.027 0.000 2.049 150 E HA -0.318 4.032 4.350 0.000 0.000 0.198 150 E C 2.202 178.791 176.600 -0.018 0.000 1.007 150 E CA 1.946 58.330 56.400 -0.028 0.000 0.809 150 E CB -0.305 29.379 29.700 -0.026 0.000 0.749 150 E HN 0.586 nan 8.360 nan 0.000 0.450 151 M N 0.984 120.578 119.600 -0.011 0.000 2.108 151 M HA -0.242 4.239 4.480 0.000 0.000 0.261 151 M C 1.863 178.164 176.300 0.001 0.000 1.066 151 M CA 1.712 57.010 55.300 -0.004 0.000 1.107 151 M CB -0.099 32.499 32.600 -0.002 0.000 1.356 151 M HN 0.060 nan 8.290 nan 0.000 0.406 152 E N -0.511 119.687 120.200 -0.002 0.000 2.038 152 E HA -0.211 4.139 4.350 0.000 0.000 0.195 152 E C 1.953 178.559 176.600 0.010 0.000 1.000 152 E CA 1.822 58.223 56.400 0.003 0.000 0.803 152 E CB -0.326 29.371 29.700 -0.005 0.000 0.750 152 E HN 0.404 nan 8.360 nan 0.000 0.448 153 V N 1.562 121.475 119.914 -0.002 0.000 2.287 153 V HA -0.295 3.825 4.120 0.000 0.000 0.248 153 V C 2.293 178.397 176.094 0.016 0.000 1.053 153 V CA 1.979 64.279 62.300 -0.001 0.000 1.027 153 V CB -0.568 31.239 31.823 -0.026 0.000 0.646 153 V HN 0.240 nan 8.190 nan 0.000 0.447 154 R N -0.221 120.285 120.500 0.010 0.000 2.127 154 R HA -0.219 4.121 4.340 0.000 0.000 0.238 154 R C 2.280 178.610 176.300 0.050 0.000 1.134 154 R CA 1.638 57.753 56.100 0.024 0.000 0.975 154 R CB -0.318 29.989 30.300 0.012 0.000 0.865 154 R HN 0.532 nan 8.270 nan 0.000 0.447 155 E N 1.307 121.533 120.200 0.042 0.000 2.028 155 E HA -0.169 4.181 4.350 0.000 0.000 0.191 155 E C 1.789 178.436 176.600 0.079 0.000 0.988 155 E CA 0.810 57.239 56.400 0.047 0.000 0.799 155 E CB -0.271 29.447 29.700 0.030 0.000 0.755 155 E HN 0.084 nan 8.360 nan 0.000 0.447 156 L N 0.444 121.723 121.223 0.093 0.000 2.043 156 L HA -0.155 4.185 4.340 0.000 0.000 0.212 156 L C 2.147 179.176 176.870 0.265 0.000 1.075 156 L CA 1.731 56.668 54.840 0.162 0.000 0.752 156 L CB -0.829 41.298 42.059 0.113 0.000 0.891 156 L HN 0.310 nan 8.230 nan 0.000 0.432 157 L N -1.478 119.863 121.223 0.196 0.000 2.027 157 L HA -0.185 4.155 4.340 0.000 0.000 0.206 157 L C 2.446 179.513 176.870 0.329 0.000 1.074 157 L CA 1.353 56.358 54.840 0.274 0.000 0.745 157 L CB -0.651 41.508 42.059 0.166 0.000 0.898 157 L HN 0.188 nan 8.230 nan 0.000 0.433 158 S N -0.734 115.084 115.700 0.196 0.000 2.383 158 S HA -0.280 4.190 4.470 0.000 0.000 0.229 158 S C 1.899 176.548 174.600 0.082 0.000 1.030 158 S CA 1.203 59.481 58.200 0.131 0.000 1.002 158 S CB -0.231 63.015 63.200 0.076 0.000 0.829 158 S HN 0.343 nan 8.310 nan 0.000 0.467 159 Q N -0.167 119.672 119.800 0.064 0.000 2.152 159 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 159 Q C 0.393 176.206 176.000 -0.312 0.000 0.985 159 Q CA 1.502 57.216 55.803 -0.147 0.000 0.863 159 Q CB -0.158 28.453 28.738 -0.211 0.000 0.904 159 Q HN 0.693 nan 8.270 nan 0.000 0.422 160 Y N -0.181 120.167 120.300 0.080 0.000 2.720 160 Y HA 0.181 4.731 4.550 0.000 0.000 0.277 160 Y C -0.324 175.511 175.900 -0.109 0.000 1.144 160 Y CA -0.297 57.826 58.100 0.038 0.000 1.221 160 Y CB 0.537 39.080 38.460 0.137 0.000 1.163 160 Y HN 0.071 nan 8.280 nan 0.000 0.537 161 D N -1.237 119.169 120.400 0.010 0.000 3.090 161 D HA -0.216 4.424 4.640 0.000 0.000 0.215 161 D C -0.655 175.545 176.300 -0.166 0.000 1.140 161 D CA 0.748 54.685 54.000 -0.106 0.000 0.937 161 D CB -1.539 39.153 40.800 -0.179 0.000 1.108 161 D HN 0.224 nan 8.370 nan 0.000 0.420 162 F N 0.852 120.857 119.950 0.091 0.000 2.399 162 F HA 0.315 4.842 4.527 0.000 0.000 0.334 162 F C -1.465 174.385 175.800 0.084 0.000 1.097 162 F CA -2.226 55.824 58.000 0.083 0.000 1.076 162 F CB 0.736 39.792 39.000 0.092 0.000 1.162 162 F HN -0.299 nan 8.300 nan 0.000 0.495 163 P HA 0.013 nan 4.420 nan 0.000 0.245 163 P C 0.896 178.297 177.300 0.167 0.000 1.670 163 P CA 0.368 63.585 63.100 0.196 0.000 1.146 163 P CB -0.156 31.669 31.700 0.208 0.000 1.954 164 G N 2.352 111.238 108.800 0.144 0.000 2.499 164 G HA2 -0.247 3.713 3.960 0.000 0.000 0.221 164 G HA3 -0.247 3.713 3.960 0.000 0.000 0.221 164 G C 1.093 176.024 174.900 0.052 0.000 1.109 164 G CA 0.485 45.641 45.100 0.093 0.000 0.749 164 G HN 0.293 nan 8.290 nan 0.000 0.568 165 D N 0.689 121.125 120.400 0.060 0.000 2.149 165 D HA -0.040 4.600 4.640 0.000 0.000 0.206 165 D C 1.556 177.876 176.300 0.032 0.000 0.967 165 D CA 0.689 54.713 54.000 0.039 0.000 0.848 165 D CB -0.151 40.675 40.800 0.044 0.000 0.998 165 D HN 0.156 nan 8.370 nan 0.000 0.474 166 D N 0.622 121.062 120.400 0.066 0.000 2.363 166 D HA -0.022 4.618 4.640 0.000 0.000 0.226 166 D C 0.199 176.501 176.300 0.003 0.000 1.020 166 D CA 0.381 54.426 54.000 0.076 0.000 0.892 166 D CB -0.130 40.766 40.800 0.160 0.000 0.900 166 D HN 0.008 nan 8.370 nan 0.000 0.531 167 T N 3.077 117.605 114.554 -0.043 0.000 2.853 167 T HA 0.172 4.522 4.350 0.000 0.000 0.298 167 T C -2.349 172.126 174.700 -0.375 0.000 0.978 167 T CA -0.957 61.014 62.100 -0.214 0.000 1.152 167 T CB 1.196 70.001 68.868 -0.105 0.000 0.914 167 T HN -0.055 nan 8.240 nan 0.000 0.539 168 P HA 0.352 nan 4.420 nan 0.000 0.276 168 P C -0.651 176.312 177.300 -0.561 0.000 1.230 168 P CA -0.202 62.392 63.100 -0.844 0.000 0.776 168 P CB 0.453 31.195 31.700 -1.597 0.000 0.888 169 I N 2.856 123.197 120.570 -0.383 0.000 2.468 169 I HA 0.271 4.441 4.170 0.000 0.000 0.285 169 I C -0.524 175.549 176.117 -0.073 0.000 1.039 169 I CA -1.044 60.146 61.300 -0.184 0.000 1.074 169 I CB 2.074 40.003 38.000 -0.119 0.000 1.228 169 I HN -0.038 nan 8.210 nan 0.000 0.436 170 V N 6.597 126.542 119.914 0.052 0.000 2.472 170 V HA 0.450 4.570 4.120 0.000 0.000 0.290 170 V C 0.211 176.374 176.094 0.115 0.000 1.037 170 V CA -0.704 61.716 62.300 0.200 0.000 0.908 170 V CB 1.769 33.841 31.823 0.415 0.000 0.985 170 V HN 0.648 nan 8.190 nan 0.000 0.454 171 R N 3.100 123.653 120.500 0.089 0.000 2.229 171 R HA 0.708 5.048 4.340 0.000 0.000 0.332 171 R C 0.198 176.543 176.300 0.075 0.000 0.989 171 R CA -0.223 55.870 56.100 -0.012 0.000 0.842 171 R CB 1.638 31.963 30.300 0.041 0.000 1.119 171 R HN 0.936 nan 8.270 nan 0.000 0.456 172 G N 0.063 108.740 108.800 -0.205 0.000 2.782 172 G HA2 0.387 4.347 3.960 0.000 0.000 0.304 172 G HA3 0.387 4.347 3.960 0.000 0.000 0.304 172 G C -1.441 173.228 174.900 -0.386 0.000 1.315 172 G CA -0.417 44.696 45.100 0.022 0.000 0.791 172 G HN 0.340 nan 8.290 nan 0.000 0.519 173 S N -1.144 114.346 115.700 -0.350 0.000 2.737 173 S HA 0.547 5.017 4.470 0.000 0.000 0.269 173 S C 0.947 175.422 174.600 -0.209 0.000 1.150 173 S CA 0.707 58.568 58.200 -0.566 0.000 1.077 173 S CB 0.987 63.390 63.200 -1.329 0.000 1.075 173 S HN 1.672 nan 8.310 nan 0.000 0.476 174 A N 4.510 127.324 122.820 -0.010 0.000 1.972 174 A HA 0.041 4.361 4.320 0.000 0.000 0.219 174 A C 1.869 179.423 177.584 -0.050 0.000 1.169 174 A CA 1.412 53.487 52.037 0.064 0.000 0.635 174 A CB -0.579 18.494 19.000 0.122 0.000 0.810 174 A HN 0.843 nan 8.150 nan 0.000 0.446 175 L N 0.045 121.194 121.223 -0.122 0.000 1.988 175 L HA -0.116 4.224 4.340 0.000 0.000 0.207 175 L C 2.256 179.050 176.870 -0.126 0.000 1.071 175 L CA 2.128 56.897 54.840 -0.118 0.000 0.744 175 L CB -0.692 41.286 42.059 -0.135 0.000 0.893 175 L HN 0.262 nan 8.230 nan 0.000 0.433 176 K N -0.125 120.130 120.400 -0.242 0.000 2.044 176 K HA -0.168 4.152 4.320 0.000 0.000 0.210 176 K C 2.041 178.634 176.600 -0.013 0.000 1.049 176 K CA 1.566 57.745 56.287 -0.180 0.000 0.927 176 K CB -0.813 31.358 32.500 -0.548 0.000 0.713 176 K HN 0.464 nan 8.250 nan 0.000 0.443 177 A N 1.679 124.496 122.820 -0.004 0.000 1.917 177 A HA -0.186 4.134 4.320 0.000 0.000 0.219 177 A C 2.178 179.784 177.584 0.036 0.000 1.182 177 A CA 1.402 53.493 52.037 0.090 0.000 0.633 177 A CB -0.551 18.503 19.000 0.091 0.000 0.819 177 A HN 0.215 nan 8.150 nan 0.000 0.448 178 L N -0.088 121.133 121.223 -0.002 0.000 2.217 178 L HA -0.058 4.282 4.340 0.000 0.000 0.211 178 L C 2.015 178.885 176.870 0.000 0.000 1.107 178 L CA 1.972 56.805 54.840 -0.011 0.000 0.783 178 L CB -0.550 41.494 42.059 -0.025 0.000 0.919 178 L HN 0.506 nan 8.230 nan 0.000 0.442 179 E N -1.170 119.034 120.200 0.007 0.000 2.358 179 E HA 0.071 4.421 4.350 0.000 0.000 0.195 179 E C 1.478 178.098 176.600 0.034 0.000 1.010 179 E CA 0.625 57.035 56.400 0.017 0.000 0.856 179 E CB -0.021 29.690 29.700 0.017 0.000 0.795 179 E HN 0.621 nan 8.360 nan 0.000 0.504 180 G N 1.744 110.573 108.800 0.048 0.000 2.253 180 G HA2 -0.231 3.729 3.960 0.000 0.000 0.209 180 G HA3 -0.231 3.729 3.960 0.000 0.000 0.209 180 G C 0.071 175.019 174.900 0.079 0.000 0.997 180 G CA -0.052 45.079 45.100 0.052 0.000 0.640 180 G HN 0.296 nan 8.290 nan 0.000 0.496 181 D N 1.684 122.159 120.400 0.124 0.000 2.402 181 D HA 0.448 5.088 4.640 0.000 0.000 0.268 181 D C 1.655 178.047 176.300 0.153 0.000 1.294 181 D CA 0.804 54.902 54.000 0.164 0.000 0.945 181 D CB 0.699 41.689 40.800 0.315 0.000 1.112 181 D HN 0.593 nan 8.370 nan 0.000 0.517 182 A N 4.163 127.025 122.820 0.070 0.000 2.070 182 A HA -0.200 4.120 4.320 0.000 0.000 0.220 182 A C 1.885 179.472 177.584 0.005 0.000 1.159 182 A CA 1.557 53.618 52.037 0.040 0.000 0.656 182 A CB -0.318 18.689 19.000 0.011 0.000 0.800 182 A HN 0.629 nan 8.150 nan 0.000 0.453 183 E N -0.926 119.230 120.200 -0.073 0.000 2.204 183 E HA -0.175 4.175 4.350 0.000 0.000 0.194 183 E C 1.508 177.968 176.600 -0.234 0.000 0.989 183 E CA 1.381 57.643 56.400 -0.229 0.000 0.824 183 E CB -0.412 29.040 29.700 -0.413 0.000 0.756 183 E HN 0.787 nan 8.360 nan 0.000 0.477 184 W N 0.550 121.860 121.300 0.016 0.000 2.630 184 W HA 0.188 4.848 4.660 0.000 0.000 0.271 184 W C 2.017 178.557 176.519 0.035 0.000 1.244 184 W CA 0.177 57.541 57.345 0.032 0.000 1.353 184 W CB 0.281 29.759 29.460 0.030 0.000 1.080 184 W HN 0.064 nan 8.180 nan 0.000 0.594 185 E N 0.672 121.021 120.200 0.249 0.000 2.204 185 E HA -0.185 4.165 4.350 0.000 0.000 0.195 185 E C 2.271 178.926 176.600 0.093 0.000 0.990 185 E CA 1.054 57.533 56.400 0.132 0.000 0.821 185 E CB -0.299 29.446 29.700 0.074 0.000 0.750 185 E HN 0.247 nan 8.360 nan 0.000 0.477 186 A N 2.200 125.070 122.820 0.084 0.000 1.883 186 A HA -0.237 4.083 4.320 0.000 0.000 0.217 186 A C 1.980 179.609 177.584 0.076 0.000 1.186 186 A CA 1.433 53.497 52.037 0.046 0.000 0.624 186 A CB -0.231 18.773 19.000 0.008 0.000 0.822 186 A HN -0.005 nan 8.150 nan 0.000 0.444 187 K N -0.135 120.361 120.400 0.161 0.000 2.147 187 K HA -0.078 4.242 4.320 0.000 0.000 0.205 187 K C 1.765 178.454 176.600 0.149 0.000 1.049 187 K CA 0.938 57.359 56.287 0.223 0.000 0.936 187 K CB -0.709 32.033 32.500 0.404 0.000 0.722 187 K HN 0.476 nan 8.250 nan 0.000 0.446 188 I N 1.317 121.935 120.570 0.081 0.000 2.226 188 I HA -0.202 3.968 4.170 0.000 0.000 0.245 188 I C 2.319 178.388 176.117 -0.081 0.000 1.100 188 I CA 1.083 62.341 61.300 -0.070 0.000 1.374 188 I CB -1.096 36.854 38.000 -0.084 0.000 1.057 188 I HN 0.059 nan 8.210 nan 0.000 0.413 189 L N 0.090 121.290 121.223 -0.038 0.000 2.141 189 L HA -0.188 4.152 4.340 0.000 0.000 0.209 189 L C 2.515 179.347 176.870 -0.064 0.000 1.094 189 L CA 1.106 55.914 54.840 -0.053 0.000 0.763 189 L CB -0.450 41.588 42.059 -0.035 0.000 0.908 189 L HN 0.331 nan 8.230 nan 0.000 0.437 190 E N 0.424 120.606 120.200 -0.031 0.000 2.072 190 E HA -0.255 4.095 4.350 0.000 0.000 0.191 190 E C 2.203 178.782 176.600 -0.035 0.000 0.985 190 E CA 0.956 57.322 56.400 -0.056 0.000 0.801 190 E CB 0.053 29.788 29.700 0.059 0.000 0.750 190 E HN 0.279 nan 8.360 nan 0.000 0.452 191 L N 0.983 122.238 121.223 0.053 0.000 2.017 191 L HA -0.119 4.221 4.340 0.000 0.000 0.208 191 L C 2.256 179.133 176.870 0.012 0.000 1.073 191 L CA 2.289 57.180 54.840 0.085 0.000 0.745 191 L CB -0.774 41.203 42.059 -0.136 0.000 0.894 191 L HN 0.124 nan 8.230 nan 0.000 0.432 192 A N -0.528 122.243 122.820 -0.082 0.000 1.978 192 A HA -0.088 4.232 4.320 0.000 0.000 0.220 192 A C 2.331 179.886 177.584 -0.048 0.000 1.170 192 A CA 1.549 53.531 52.037 -0.091 0.000 0.636 192 A CB -1.582 17.358 19.000 -0.099 0.000 0.810 192 A HN 0.563 nan 8.150 nan 0.000 0.448 193 G N -1.302 107.429 108.800 -0.115 0.000 2.418 193 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 193 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 193 G C 1.280 176.076 174.900 -0.174 0.000 1.158 193 G CA 1.055 46.043 45.100 -0.185 0.000 0.771 193 G HN 0.416 nan 8.290 nan 0.000 0.545 194 F N 0.691 120.650 119.950 0.015 0.000 2.234 194 F HA 0.167 4.694 4.527 0.000 0.000 0.299 194 F C 2.583 178.428 175.800 0.075 0.000 1.087 194 F CA 0.311 58.332 58.000 0.036 0.000 1.340 194 F CB -0.400 38.587 39.000 -0.022 0.000 1.031 194 F HN 0.023 nan 8.300 nan 0.000 0.500 195 L N -0.450 120.886 121.223 0.189 0.000 2.046 195 L HA -0.238 4.102 4.340 0.000 0.000 0.208 195 L C 2.104 179.112 176.870 0.230 0.000 1.077 195 L CA 1.360 56.279 54.840 0.132 0.000 0.747 195 L CB -0.626 41.352 42.059 -0.135 0.000 0.896 195 L HN 0.035 nan 8.230 nan 0.000 0.432 196 D N -0.613 119.910 120.400 0.205 0.000 2.144 196 D HA -0.128 4.512 4.640 0.000 0.000 0.200 196 D C 2.363 178.737 176.300 0.123 0.000 0.978 196 D CA 1.726 55.843 54.000 0.194 0.000 0.833 196 D CB 0.058 40.937 40.800 0.131 0.000 0.961 196 D HN 0.367 nan 8.370 nan 0.000 0.470 197 S N -1.011 114.763 115.700 0.123 0.000 2.427 197 S HA -0.073 4.397 4.470 0.000 0.000 0.224 197 S C 2.113 176.798 174.600 0.141 0.000 1.047 197 S CA -0.032 58.236 58.200 0.113 0.000 0.953 197 S CB -0.593 62.669 63.200 0.103 0.000 0.824 197 S HN 0.202 nan 8.310 nan 0.000 0.502 198 Y N 2.344 122.686 120.300 0.071 0.000 2.220 198 Y HA 0.369 4.920 4.550 0.000 0.000 0.291 198 Y C 0.633 176.392 175.900 -0.236 0.000 1.129 198 Y CA 0.105 58.197 58.100 -0.015 0.000 1.161 198 Y CB -0.181 38.320 38.460 0.068 0.000 0.997 198 Y HN 0.173 nan 8.280 nan 0.000 0.522 199 I N 4.511 124.994 120.570 -0.145 0.000 2.379 199 I HA 0.148 4.318 4.170 0.000 0.000 0.290 199 I C -2.086 173.873 176.117 -0.262 0.000 1.063 199 I CA -1.925 59.167 61.300 -0.346 0.000 1.351 199 I CB 0.620 38.618 38.000 -0.002 0.000 1.410 199 I HN 0.069 nan 8.210 nan 0.000 0.505 200 P HA 0.047 nan 4.420 nan 0.000 0.274 200 P C -0.452 176.814 177.300 -0.057 0.000 1.231 200 P CA -0.476 62.523 63.100 -0.168 0.000 0.790 200 P CB 0.696 32.304 31.700 -0.153 0.000 0.951 201 E N 3.437 123.620 120.200 -0.028 0.000 2.585 201 E HA 0.027 4.377 4.350 0.000 0.000 0.252 201 E C -1.434 175.172 176.600 0.010 0.000 0.981 201 E CA -1.247 55.146 56.400 -0.012 0.000 0.943 201 E CB -0.100 29.592 29.700 -0.014 0.000 0.923 201 E HN 0.302 nan 8.360 nan 0.000 0.486 202 P HA 0.001 nan 4.420 nan 0.000 0.272 202 P C -0.775 176.542 177.300 0.028 0.000 1.223 202 P CA -0.076 63.047 63.100 0.040 0.000 0.784 202 P CB 0.784 32.509 31.700 0.043 0.000 0.923 203 E N 1.720 121.940 120.200 0.035 0.000 2.259 203 E HA 0.118 4.468 4.350 0.000 0.000 0.281 203 E C -0.139 176.477 176.600 0.025 0.000 1.037 203 E CA -0.514 55.903 56.400 0.028 0.000 0.854 203 E CB 0.547 30.266 29.700 0.031 0.000 1.051 203 E HN 0.252 nan 8.360 nan 0.000 0.409 204 R N 2.258 122.771 120.500 0.022 0.000 2.641 204 R HA 0.136 4.476 4.340 0.000 0.000 0.269 204 R C 1.064 177.380 176.300 0.026 0.000 1.074 204 R CA 0.448 56.560 56.100 0.022 0.000 1.133 204 R CB 0.773 31.084 30.300 0.018 0.000 1.029 204 R HN 0.740 nan 8.270 nan 0.000 0.488 205 A N 3.851 126.687 122.820 0.027 0.000 1.892 205 A HA -0.206 4.114 4.320 0.000 0.000 0.218 205 A C 1.908 179.516 177.584 0.041 0.000 1.188 205 A CA 1.899 53.955 52.037 0.031 0.000 0.631 205 A CB -0.871 18.147 19.000 0.030 0.000 0.822 205 A HN 0.820 nan 8.150 nan 0.000 0.447 206 I N -2.209 118.386 120.570 0.041 0.000 2.567 206 I HA -0.153 4.017 4.170 0.000 0.000 0.257 206 I C 0.806 176.951 176.117 0.047 0.000 1.184 206 I CA 1.592 62.921 61.300 0.048 0.000 1.451 206 I CB -0.663 37.359 38.000 0.038 0.000 1.089 206 I HN 0.114 nan 8.210 nan 0.000 0.441 207 D N 1.591 122.014 120.400 0.038 0.000 2.348 207 D HA 0.072 4.712 4.640 0.000 0.000 0.211 207 D C 0.776 177.100 176.300 0.039 0.000 0.998 207 D CA 0.492 54.512 54.000 0.035 0.000 0.873 207 D CB 0.239 41.055 40.800 0.027 0.000 0.925 207 D HN 0.458 nan 8.370 nan 0.000 0.524 208 K N 1.374 121.799 120.400 0.043 0.000 2.107 208 K HA 0.306 4.626 4.320 0.000 0.000 0.251 208 K C -2.486 174.149 176.600 0.059 0.000 1.012 208 K CA -1.637 54.675 56.287 0.041 0.000 0.920 208 K CB 0.137 32.656 32.500 0.031 0.000 1.033 208 K HN -0.174 nan 8.250 nan 0.000 0.478 209 P HA -0.049 nan 4.420 nan 0.000 0.268 209 P C -0.464 176.898 177.300 0.103 0.000 1.205 209 P CA -0.135 63.013 63.100 0.079 0.000 0.771 209 P CB 0.203 31.934 31.700 0.051 0.000 0.858 210 F N 4.646 124.600 119.950 0.008 0.000 2.612 210 F HA 0.168 4.695 4.527 0.000 0.000 0.389 210 F C -0.402 175.402 175.800 0.007 0.000 1.055 210 F CA 0.450 58.455 58.000 0.008 0.000 1.232 210 F CB -0.110 38.894 39.000 0.007 0.000 1.044 210 F HN 0.079 nan 8.300 nan 0.000 0.560 211 L N 9.009 129.805 121.223 -0.712 0.000 2.505 211 L HA 0.542 4.882 4.340 0.000 0.000 0.266 211 L C -2.223 174.222 176.870 -0.709 0.000 0.954 211 L CA -0.882 53.584 54.840 -0.623 0.000 0.852 211 L CB 1.688 43.593 42.059 -0.256 0.000 1.282 211 L HN 0.753 nan 8.230 nan 0.000 0.403 212 L N 7.390 128.225 121.223 -0.646 0.000 2.457 212 L HA 0.656 4.996 4.340 0.000 0.000 0.266 212 L C -2.640 174.128 176.870 -0.170 0.000 0.979 212 L CA -1.046 53.585 54.840 -0.349 0.000 0.857 212 L CB 2.285 44.184 42.059 -0.267 0.000 1.213 212 L HN 0.369 nan 8.230 nan 0.000 0.418 213 P HA 0.295 nan 4.420 nan 0.000 0.282 213 P C -0.442 176.835 177.300 -0.038 0.000 1.274 213 P CA 0.071 63.132 63.100 -0.065 0.000 0.770 213 P CB 0.560 32.234 31.700 -0.043 0.000 0.867 214 I N 3.420 123.966 120.570 -0.040 0.000 2.581 214 I HA -0.042 4.128 4.170 0.000 0.000 0.285 214 I C 1.417 177.517 176.117 -0.029 0.000 1.129 214 I CA 0.771 62.053 61.300 -0.030 0.000 1.397 214 I CB 0.325 38.300 38.000 -0.041 0.000 1.399 214 I HN 0.460 nan 8.210 nan 0.000 0.537 215 E N 2.720 122.910 120.200 -0.017 0.000 2.364 215 E HA 0.051 4.402 4.350 0.000 0.000 0.196 215 E C -0.352 176.221 176.600 -0.044 0.000 0.990 215 E CA 0.328 56.723 56.400 -0.009 0.000 0.886 215 E CB 0.552 30.265 29.700 0.022 0.000 0.866 215 E HN 0.602 nan 8.360 nan 0.000 0.493 216 D N -1.583 118.759 120.400 -0.096 0.000 2.671 216 D HA 0.264 4.904 4.640 0.000 0.000 0.273 216 D C -1.769 174.305 176.300 -0.378 0.000 1.264 216 D CA -0.504 53.346 54.000 -0.250 0.000 0.788 216 D CB 2.095 42.748 40.800 -0.246 0.000 1.324 216 D HN -0.209 nan 8.370 nan 0.000 0.424 217 V N 1.088 120.605 119.914 -0.663 0.000 2.841 217 V HA 0.767 4.887 4.120 0.000 0.000 0.310 217 V C -0.961 174.596 176.094 -0.895 0.000 1.090 217 V CA -0.694 61.279 62.300 -0.544 0.000 0.930 217 V CB 1.752 33.412 31.823 -0.271 0.000 1.014 217 V HN 0.465 nan 8.190 nan 0.000 0.425 218 F N 0.544 120.490 119.950 -0.007 0.000 2.626 218 F HA 0.715 5.243 4.527 0.000 0.000 0.311 218 F C 0.135 175.930 175.800 -0.008 0.000 1.088 218 F CA -0.829 57.164 58.000 -0.010 0.000 0.949 218 F CB 2.343 41.332 39.000 -0.017 0.000 1.322 218 F HN 0.387 nan 8.300 nan 0.000 0.461 219 S N 2.524 118.350 115.700 0.210 0.000 2.733 219 S HA 0.650 5.120 4.470 0.000 0.000 0.307 219 S C -0.909 173.744 174.600 0.089 0.000 1.127 219 S CA -0.567 57.697 58.200 0.107 0.000 1.097 219 S CB -0.053 63.189 63.200 0.069 0.000 1.003 219 S HN 0.542 nan 8.310 nan 0.000 0.477 220 I N 3.213 123.823 120.570 0.066 0.000 2.365 220 I HA 0.560 4.730 4.170 0.000 0.000 0.291 220 I C 0.451 176.582 176.117 0.023 0.000 1.004 220 I CA -0.670 60.650 61.300 0.033 0.000 1.311 220 I CB 1.458 39.469 38.000 0.017 0.000 1.401 220 I HN 0.570 nan 8.210 nan 0.000 0.491 221 S N 4.058 119.767 115.700 0.015 0.000 2.626 221 S HA 0.206 4.676 4.470 0.000 0.000 0.303 221 S C 1.385 175.991 174.600 0.010 0.000 1.256 221 S CA -0.034 58.173 58.200 0.011 0.000 1.069 221 S CB 0.213 63.417 63.200 0.007 0.000 0.807 221 S HN 1.806 nan 8.310 nan 0.000 0.500 222 G N 3.815 112.621 108.800 0.010 0.000 2.270 222 G HA2 -0.353 3.607 3.960 0.000 0.000 0.268 222 G HA3 -0.353 3.607 3.960 0.000 0.000 0.268 222 G C 1.004 175.910 174.900 0.010 0.000 0.982 222 G CA 0.714 45.819 45.100 0.009 0.000 0.628 222 G HN 0.723 nan 8.290 nan 0.000 0.544 223 R N -0.082 120.426 120.500 0.012 0.000 2.195 223 R HA 0.470 4.810 4.340 0.000 0.000 0.197 223 R C 1.444 177.754 176.300 0.016 0.000 0.990 223 R CA 1.048 57.156 56.100 0.013 0.000 1.048 223 R CB 0.512 30.820 30.300 0.014 0.000 0.997 223 R HN 1.245 nan 8.270 nan 0.000 0.502 224 G N -0.209 108.604 108.800 0.021 0.000 2.293 224 G HA2 -0.141 3.819 3.960 0.000 0.000 0.282 224 G HA3 -0.141 3.819 3.960 0.000 0.000 0.282 224 G C -1.101 173.819 174.900 0.033 0.000 1.299 224 G CA -0.932 44.181 45.100 0.023 0.000 1.018 224 G HN 0.008 nan 8.290 nan 0.000 0.478 225 T N 0.445 115.018 114.554 0.032 0.000 2.799 225 T HA 0.586 4.936 4.350 0.000 0.000 0.286 225 T C 0.003 174.732 174.700 0.049 0.000 0.973 225 T CA -0.325 61.798 62.100 0.038 0.000 1.035 225 T CB 1.667 70.547 68.868 0.019 0.000 0.932 225 T HN 1.051 nan 8.240 nan 0.000 0.469 226 V N 3.941 123.902 119.914 0.078 0.000 2.409 226 V HA 0.526 4.646 4.120 0.000 0.000 0.291 226 V C 0.188 176.330 176.094 0.081 0.000 1.020 226 V CA -1.037 61.321 62.300 0.095 0.000 0.848 226 V CB 1.290 33.202 31.823 0.149 0.000 0.990 226 V HN 0.833 nan 8.190 nan 0.000 0.430 227 V N 1.976 121.924 119.914 0.057 0.000 2.472 227 V HA 0.915 5.035 4.120 0.000 0.000 0.290 227 V C 0.226 176.358 176.094 0.062 0.000 1.037 227 V CA -0.183 62.132 62.300 0.024 0.000 0.908 227 V CB 1.376 33.209 31.823 0.016 0.000 0.985 227 V HN 0.961 nan 8.190 nan 0.000 0.454 228 T N 1.094 115.679 114.554 0.051 0.000 2.940 228 T HA 0.989 5.339 4.350 0.000 0.000 0.288 228 T C 0.151 174.886 174.700 0.057 0.000 1.033 228 T CA -0.127 62.024 62.100 0.084 0.000 1.033 228 T CB 1.513 70.466 68.868 0.142 0.000 1.079 228 T HN 2.204 nan 8.240 nan 0.000 0.496 229 G N 0.430 109.271 108.800 0.068 0.000 2.336 229 G HA2 0.380 4.340 3.960 0.000 0.000 0.300 229 G HA3 0.380 4.340 3.960 0.000 0.000 0.300 229 G C -1.683 173.255 174.900 0.063 0.000 1.375 229 G CA -1.205 43.927 45.100 0.053 0.000 0.885 229 G HN 0.846 nan 8.290 nan 0.000 0.599 230 R N 0.306 120.836 120.500 0.050 0.000 2.265 230 R HA 0.566 4.906 4.340 0.000 0.000 0.319 230 R C -0.073 176.257 176.300 0.050 0.000 1.006 230 R CA -0.542 55.591 56.100 0.055 0.000 0.880 230 R CB 1.201 31.528 30.300 0.046 0.000 1.077 230 R HN 0.380 nan 8.270 nan 0.000 0.454 231 V N 5.076 125.041 119.914 0.085 0.000 2.493 231 V HA -0.070 4.050 4.120 0.000 0.000 0.292 231 V C 1.496 177.615 176.094 0.041 0.000 1.016 231 V CA 0.625 62.983 62.300 0.097 0.000 1.097 231 V CB 0.938 32.893 31.823 0.220 0.000 0.947 231 V HN 0.964 nan 8.190 nan 0.000 0.479 232 E N 4.625 124.811 120.200 -0.023 0.000 2.112 232 E HA -0.013 4.337 4.350 0.000 0.000 0.190 232 E C 0.808 177.408 176.600 0.001 0.000 0.979 232 E CA 0.631 57.020 56.400 -0.018 0.000 0.814 232 E CB 0.378 30.049 29.700 -0.048 0.000 0.762 232 E HN 0.820 nan 8.360 nan 0.000 0.460 233 R N -2.300 118.199 120.500 -0.003 0.000 2.690 233 R HA 0.539 4.879 4.340 0.000 0.000 0.269 233 R C -0.078 176.286 176.300 0.106 0.000 1.037 233 R CA -0.552 55.571 56.100 0.038 0.000 0.877 233 R CB 0.810 31.119 30.300 0.014 0.000 1.255 233 R HN 0.115 nan 8.270 nan 0.000 0.467 234 G N 0.809 109.683 108.800 0.123 0.000 2.632 234 G HA2 -0.103 3.857 3.960 0.000 0.000 0.224 234 G HA3 -0.103 3.857 3.960 0.000 0.000 0.224 234 G C -0.886 174.138 174.900 0.206 0.000 1.341 234 G CA -0.158 45.047 45.100 0.175 0.000 0.880 234 G HN 0.695 nan 8.290 nan 0.000 0.566 235 I N -0.458 120.216 120.570 0.174 0.000 2.722 235 I HA 0.616 4.786 4.170 0.000 0.000 0.295 235 I C -0.730 175.254 176.117 -0.222 0.000 1.161 235 I CA -0.828 60.487 61.300 0.026 0.000 1.032 235 I CB 2.074 40.072 38.000 -0.004 0.000 1.244 235 I HN 0.690 nan 8.210 nan 0.000 0.421 236 I N 5.812 126.111 120.570 -0.450 0.000 2.436 236 I HA 0.458 4.628 4.170 0.000 0.000 0.289 236 I C -1.052 174.862 176.117 -0.338 0.000 1.010 236 I CA -0.253 60.612 61.300 -0.725 0.000 1.098 236 I CB 1.049 38.184 38.000 -1.442 0.000 1.266 236 I HN 0.423 nan 8.210 nan 0.000 0.434 237 K N 5.932 126.187 120.400 -0.241 0.000 2.259 237 K HA 0.586 4.906 4.320 0.000 0.000 0.252 237 K C -0.995 175.537 176.600 -0.113 0.000 0.936 237 K CA -1.053 55.151 56.287 -0.138 0.000 0.810 237 K CB 2.224 34.669 32.500 -0.093 0.000 1.143 237 K HN 0.389 nan 8.250 nan 0.000 0.427 238 V N 2.066 121.933 119.914 -0.078 0.000 2.644 238 V HA 0.013 4.133 4.120 0.000 0.000 0.305 238 V C 1.423 177.489 176.094 -0.047 0.000 1.053 238 V CA 1.749 64.016 62.300 -0.055 0.000 1.186 238 V CB 0.100 31.903 31.823 -0.035 0.000 0.895 238 V HN 1.208 nan 8.190 nan 0.000 0.490 239 G N 3.171 111.946 108.800 -0.040 0.000 2.279 239 G HA2 -0.184 3.776 3.960 0.000 0.000 0.223 239 G HA3 -0.184 3.776 3.960 0.000 0.000 0.223 239 G C 0.113 174.993 174.900 -0.033 0.000 1.015 239 G CA 0.067 45.149 45.100 -0.030 0.000 0.621 239 G HN 0.666 nan 8.290 nan 0.000 0.506 240 E N 1.218 121.388 120.200 -0.051 0.000 2.404 240 E HA 0.373 4.723 4.350 0.000 0.000 0.261 240 E C 0.144 176.726 176.600 -0.029 0.000 1.074 240 E CA 0.029 56.401 56.400 -0.047 0.000 0.917 240 E CB 0.905 30.555 29.700 -0.083 0.000 0.965 240 E HN 0.498 nan 8.360 nan 0.000 0.433 241 E N 1.403 121.598 120.200 -0.009 0.000 2.266 241 E HA 0.292 4.642 4.350 0.000 0.000 0.277 241 E C -0.942 175.678 176.600 0.033 0.000 1.018 241 E CA -0.660 55.746 56.400 0.009 0.000 0.840 241 E CB 1.131 30.837 29.700 0.010 0.000 1.082 241 E HN 0.303 nan 8.360 nan 0.000 0.395 242 V N 0.184 120.128 119.914 0.050 0.000 3.102 242 V HA 0.612 4.732 4.120 0.000 0.000 0.312 242 V C -0.826 175.308 176.094 0.067 0.000 1.135 242 V CA -0.880 61.477 62.300 0.095 0.000 1.022 242 V CB 1.926 33.841 31.823 0.153 0.000 1.056 242 V HN 0.715 nan 8.190 nan 0.000 0.436 243 E N 1.642 121.882 120.200 0.066 0.000 2.227 243 E HA 0.636 4.986 4.350 0.000 0.000 0.268 243 E C -1.275 175.337 176.600 0.020 0.000 0.907 243 E CA -0.826 55.592 56.400 0.030 0.000 0.786 243 E CB 2.869 32.579 29.700 0.016 0.000 1.191 243 E HN 0.674 nan 8.360 nan 0.000 0.411 244 I N 2.765 123.337 120.570 0.003 0.000 2.359 244 I HA 0.249 4.419 4.170 0.000 0.000 0.284 244 I C -0.377 175.724 176.117 -0.027 0.000 1.018 244 I CA -0.815 60.478 61.300 -0.012 0.000 1.173 244 I CB 1.236 39.228 38.000 -0.013 0.000 1.326 244 I HN 0.176 nan 8.210 nan 0.000 0.462 245 V N 5.809 125.700 119.914 -0.039 0.000 2.715 245 V HA 1.038 5.158 4.120 0.000 0.000 0.310 245 V C -0.011 176.047 176.094 -0.059 0.000 1.054 245 V CA 0.141 62.413 62.300 -0.048 0.000 0.928 245 V CB 1.569 33.364 31.823 -0.047 0.000 1.007 245 V HN 1.008 nan 8.190 nan 0.000 0.437 246 G N 4.385 113.147 108.800 -0.064 0.000 2.576 246 G HA2 0.285 4.245 3.960 0.000 0.000 0.686 246 G HA3 0.285 4.245 3.960 0.000 0.000 0.686 246 G C -0.342 174.518 174.900 -0.066 0.000 1.242 246 G CA -0.348 44.709 45.100 -0.071 0.000 0.819 246 G HN 1.745 nan 8.290 nan 0.000 0.655 247 I N -1.621 118.912 120.570 -0.061 0.000 4.817 247 I HA -0.326 3.844 4.170 0.000 0.000 0.041 247 I C 1.927 178.004 176.117 -0.066 0.000 0.632 247 I CA 2.545 63.800 61.300 -0.075 0.000 0.510 247 I CB -2.136 35.793 38.000 -0.119 0.000 0.512 247 I HN 0.928 nan 8.210 nan 0.000 0.153 248 K N 1.702 122.060 120.400 -0.070 0.000 2.863 248 K HA 0.353 4.673 4.320 0.000 0.000 0.304 248 K C 0.107 176.680 176.600 -0.044 0.000 1.015 248 K CA -0.470 55.784 56.287 -0.055 0.000 1.093 248 K CB 0.171 32.638 32.500 -0.055 0.000 1.345 248 K HN 0.295 nan 8.250 nan 0.000 0.500 249 E N 0.895 121.072 120.200 -0.039 0.000 2.277 249 E HA 0.132 4.482 4.350 0.000 0.000 0.274 249 E C -1.025 175.553 176.600 -0.037 0.000 1.022 249 E CA -0.247 56.130 56.400 -0.037 0.000 0.853 249 E CB 1.263 30.944 29.700 -0.031 0.000 1.086 249 E HN 0.229 nan 8.360 nan 0.000 0.397 250 T N 3.667 118.198 114.554 -0.039 0.000 2.866 250 T HA -0.031 4.320 4.350 0.000 0.000 0.293 250 T C -0.198 174.488 174.700 -0.024 0.000 1.005 250 T CA 0.352 62.432 62.100 -0.033 0.000 1.162 250 T CB 0.014 68.862 68.868 -0.034 0.000 0.968 250 T HN 0.300 nan 8.240 nan 0.000 0.530 251 Q N 2.286 122.074 119.800 -0.020 0.000 2.257 251 Q HA 0.554 4.894 4.340 0.000 0.000 0.262 251 Q C -0.343 175.654 176.000 -0.005 0.000 0.997 251 Q CA -0.936 54.860 55.803 -0.013 0.000 0.873 251 Q CB 2.343 31.073 28.738 -0.013 0.000 1.312 251 Q HN 0.456 nan 8.270 nan 0.000 0.450 252 K N 0.306 120.706 120.400 -0.001 0.000 2.208 252 K HA 0.666 4.986 4.320 0.000 0.000 0.247 252 K C -1.018 175.587 176.600 0.008 0.000 0.953 252 K CA -0.246 56.044 56.287 0.006 0.000 0.837 252 K CB 1.936 34.439 32.500 0.004 0.000 1.131 252 K HN 0.550 nan 8.250 nan 0.000 0.431 253 S N 0.028 115.737 115.700 0.014 0.000 2.703 253 S HA 0.500 4.970 4.470 0.000 0.000 0.273 253 S C -1.697 172.912 174.600 0.015 0.000 1.178 253 S CA -0.655 57.554 58.200 0.013 0.000 0.838 253 S CB 1.701 64.911 63.200 0.016 0.000 1.178 253 S HN 0.494 nan 8.310 nan 0.000 0.494 254 T N 1.298 115.859 114.554 0.011 0.000 2.861 254 T HA 0.424 4.774 4.350 0.000 0.000 0.287 254 T C -0.577 174.125 174.700 0.003 0.000 1.003 254 T CA -0.303 61.799 62.100 0.005 0.000 0.977 254 T CB 1.004 69.872 68.868 -0.000 0.000 0.996 254 T HN 0.776 nan 8.240 nan 0.000 0.448 255 C N 4.463 123.758 119.300 -0.008 0.000 2.555 255 C HA 0.398 4.858 4.460 0.000 0.000 0.385 255 C C 1.902 176.882 174.990 -0.017 0.000 1.296 255 C CA 0.029 59.037 59.018 -0.017 0.000 1.757 255 C CB -1.487 26.221 27.740 -0.053 0.000 2.445 255 C HN 1.040 nan 8.230 nan 0.000 0.571 256 T N 2.238 116.788 114.554 -0.006 0.000 3.145 256 T HA 0.515 4.865 4.350 0.000 0.000 0.255 256 T C 0.521 175.218 174.700 -0.005 0.000 1.039 256 T CA 0.371 62.468 62.100 -0.005 0.000 0.928 256 T CB -0.078 68.791 68.868 0.001 0.000 1.029 256 T HN 1.561 nan 8.240 nan 0.000 0.554 257 G N -0.053 108.742 108.800 -0.008 0.000 2.358 257 G HA2 0.444 4.404 3.960 0.000 0.000 0.301 257 G HA3 0.444 4.404 3.960 0.000 0.000 0.301 257 G C -2.095 172.803 174.900 -0.003 0.000 1.539 257 G CA -0.643 44.454 45.100 -0.005 0.000 0.893 257 G HN 0.341 nan 8.290 nan 0.000 0.636 258 V N 0.978 120.892 119.914 -0.001 0.000 2.524 258 V HA 0.618 4.738 4.120 0.000 0.000 0.297 258 V C -0.164 175.942 176.094 0.020 0.000 1.035 258 V CA -0.615 61.689 62.300 0.006 0.000 0.867 258 V CB 1.581 33.397 31.823 -0.012 0.000 1.004 258 V HN 0.807 nan 8.190 nan 0.000 0.426 259 E N 3.663 123.883 120.200 0.033 0.000 2.299 259 E HA 0.705 5.055 4.350 0.000 0.000 0.265 259 E C -1.034 175.600 176.600 0.056 0.000 0.911 259 E CA -0.916 55.508 56.400 0.041 0.000 0.789 259 E CB 2.737 32.458 29.700 0.035 0.000 1.246 259 E HN 0.576 nan 8.360 nan 0.000 0.427 260 M N 3.578 123.225 119.600 0.077 0.000 2.213 260 M HA 0.197 4.677 4.480 0.000 0.000 0.243 260 M C -1.486 174.935 176.300 0.202 0.000 0.979 260 M CA -0.373 54.993 55.300 0.110 0.000 1.037 260 M CB 0.516 33.176 32.600 0.099 0.000 2.200 260 M HN 0.741 nan 8.290 nan 0.000 0.465 261 F N 4.633 124.585 119.950 0.004 0.000 3.039 261 F HA -0.329 4.198 4.527 0.000 0.000 0.287 261 F C 0.654 176.449 175.800 -0.009 0.000 0.956 261 F CA 2.028 60.024 58.000 -0.006 0.000 0.971 261 F CB -0.925 38.073 39.000 -0.004 0.000 0.943 261 F HN 0.951 nan 8.300 nan 0.000 0.766 262 R N -1.843 118.772 120.500 0.191 0.000 3.902 262 R HA -0.296 4.044 4.340 0.000 0.000 0.445 262 R C 0.762 177.120 176.300 0.097 0.000 0.709 262 R CA 1.829 58.005 56.100 0.127 0.000 1.607 262 R CB -0.927 29.465 30.300 0.153 0.000 2.233 262 R HN 0.541 nan 8.270 nan 0.000 0.430 263 K N 2.259 122.725 120.400 0.110 0.000 2.412 263 K HA 0.109 4.429 4.320 0.000 0.000 0.284 263 K C -0.364 176.266 176.600 0.049 0.000 1.046 263 K CA -0.175 56.150 56.287 0.063 0.000 0.999 263 K CB 0.393 32.923 32.500 0.051 0.000 0.941 263 K HN -0.063 nan 8.250 nan 0.000 0.474 264 L N 5.963 127.205 121.223 0.032 0.000 2.410 264 L HA 0.198 4.538 4.340 0.000 0.000 0.273 264 L C -0.382 176.498 176.870 0.017 0.000 1.144 264 L CA 0.561 55.415 54.840 0.023 0.000 0.863 264 L CB 0.513 42.581 42.059 0.015 0.000 1.140 264 L HN 0.589 nan 8.230 nan 0.000 0.463 265 L N 2.572 123.804 121.223 0.014 0.000 2.303 265 L HA 0.413 4.753 4.340 0.000 0.000 0.266 265 L C 0.747 177.614 176.870 -0.004 0.000 1.011 265 L CA -0.667 54.178 54.840 0.007 0.000 0.818 265 L CB 1.609 43.674 42.059 0.011 0.000 1.326 265 L HN 0.532 nan 8.230 nan 0.000 0.435 266 D N -0.005 120.390 120.400 -0.009 0.000 2.149 266 D HA -0.049 4.591 4.640 0.000 0.000 0.206 266 D C 0.108 176.389 176.300 -0.032 0.000 0.967 266 D CA 0.995 54.985 54.000 -0.017 0.000 0.848 266 D CB 0.568 41.361 40.800 -0.012 0.000 0.998 266 D HN 0.616 nan 8.370 nan 0.000 0.474 267 E N -1.830 118.351 120.200 -0.033 0.000 2.430 267 E HA 0.547 4.897 4.350 0.000 0.000 0.279 267 E C -0.922 175.655 176.600 -0.039 0.000 1.003 267 E CA -1.249 55.118 56.400 -0.055 0.000 0.801 267 E CB 1.214 30.883 29.700 -0.052 0.000 1.313 267 E HN 0.059 nan 8.360 nan 0.000 0.459 268 G N 1.301 110.063 108.800 -0.063 0.000 2.416 268 G HA2 0.579 4.540 3.960 0.000 0.000 0.324 268 G HA3 0.579 4.540 3.960 0.000 0.000 0.324 268 G C -0.769 174.140 174.900 0.016 0.000 1.194 268 G CA -0.719 44.376 45.100 -0.009 0.000 0.922 268 G HN 0.323 nan 8.290 nan 0.000 0.467 269 R N 1.244 121.774 120.500 0.050 0.000 2.778 269 R HA 0.641 4.981 4.340 0.000 0.000 0.277 269 R C 0.199 176.554 176.300 0.092 0.000 0.977 269 R CA -0.814 55.325 56.100 0.065 0.000 0.950 269 R CB 2.105 32.428 30.300 0.039 0.000 1.165 269 R HN 0.671 nan 8.270 nan 0.000 0.474 270 A N 0.882 123.762 122.820 0.100 0.000 2.591 270 A HA 0.271 4.591 4.320 0.000 0.000 0.244 270 A C 1.301 178.923 177.584 0.063 0.000 1.031 270 A CA 1.423 53.513 52.037 0.088 0.000 0.767 270 A CB -0.726 18.317 19.000 0.071 0.000 0.942 270 A HN 1.001 nan 8.150 nan 0.000 0.514 271 G N 1.760 110.596 108.800 0.059 0.000 2.279 271 G HA2 -0.193 3.767 3.960 0.000 0.000 0.223 271 G HA3 -0.193 3.767 3.960 0.000 0.000 0.223 271 G C 0.062 174.993 174.900 0.051 0.000 1.015 271 G CA 0.318 45.447 45.100 0.047 0.000 0.621 271 G HN 0.890 nan 8.290 nan 0.000 0.506 272 E N 1.096 121.333 120.200 0.061 0.000 2.313 272 E HA 0.357 4.708 4.350 0.000 0.000 0.276 272 E C -0.386 176.257 176.600 0.072 0.000 1.031 272 E CA -0.652 55.786 56.400 0.063 0.000 0.857 272 E CB 0.828 30.565 29.700 0.062 0.000 1.040 272 E HN 0.169 nan 8.360 nan 0.000 0.408 273 N N 3.280 122.021 118.700 0.069 0.000 2.439 273 N HA 0.104 4.844 4.740 0.000 0.000 0.243 273 N C -0.924 174.634 175.510 0.079 0.000 1.088 273 N CA -0.142 52.952 53.050 0.073 0.000 0.940 273 N CB 0.508 39.036 38.487 0.069 0.000 1.180 273 N HN 0.359 nan 8.380 nan 0.000 0.505 274 V N 0.557 120.522 119.914 0.085 0.000 3.181 274 V HA 0.977 5.097 4.120 0.000 0.000 0.314 274 V C 0.382 176.528 176.094 0.086 0.000 1.173 274 V CA -0.961 61.389 62.300 0.083 0.000 1.052 274 V CB 1.384 33.256 31.823 0.082 0.000 1.123 274 V HN 0.417 nan 8.190 nan 0.000 0.454 275 G N -0.112 108.734 108.800 0.078 0.000 2.544 275 G HA2 0.621 4.581 3.960 0.000 0.000 0.313 275 G HA3 0.621 4.581 3.960 0.000 0.000 0.313 275 G C -1.385 173.559 174.900 0.073 0.000 1.316 275 G CA -0.573 44.577 45.100 0.084 0.000 0.944 275 G HN 0.904 nan 8.290 nan 0.000 0.489 276 V N 3.708 123.670 119.914 0.080 0.000 2.459 276 V HA 0.368 4.488 4.120 0.000 0.000 0.295 276 V C -0.355 175.772 176.094 0.055 0.000 1.029 276 V CA -1.010 61.329 62.300 0.065 0.000 0.874 276 V CB 1.716 33.596 31.823 0.094 0.000 0.985 276 V HN 0.555 nan 8.190 nan 0.000 0.438 277 L N 6.206 127.451 121.223 0.037 0.000 2.276 277 L HA 0.545 4.885 4.340 0.000 0.000 0.286 277 L C -0.349 176.536 176.870 0.025 0.000 1.061 277 L CA 0.191 55.050 54.840 0.032 0.000 0.807 277 L CB 1.092 43.164 42.059 0.022 0.000 1.177 277 L HN 0.515 nan 8.230 nan 0.000 0.429 278 L N 4.621 125.859 121.223 0.026 0.000 2.329 278 L HA 0.521 4.861 4.340 0.000 0.000 0.279 278 L C 0.456 177.335 176.870 0.014 0.000 1.014 278 L CA -0.696 54.156 54.840 0.021 0.000 0.814 278 L CB 1.848 43.921 42.059 0.023 0.000 1.257 278 L HN 0.500 nan 8.230 nan 0.000 0.424 279 R N 1.795 122.301 120.500 0.011 0.000 2.370 279 R HA 0.230 4.570 4.340 0.000 0.000 0.309 279 R C 0.474 176.778 176.300 0.006 0.000 1.059 279 R CA 0.394 56.499 56.100 0.007 0.000 0.981 279 R CB 0.535 30.838 30.300 0.005 0.000 0.972 279 R HN 0.893 nan 8.270 nan 0.000 0.437 280 G N 4.869 113.672 108.800 0.006 0.000 2.195 280 G HA2 -0.245 3.715 3.960 0.000 0.000 0.256 280 G HA3 -0.245 3.715 3.960 0.000 0.000 0.256 280 G C -0.487 174.415 174.900 0.002 0.000 0.817 280 G CA 0.652 45.755 45.100 0.004 0.000 1.235 280 G HN 0.578 nan 8.290 nan 0.000 0.358 281 I N 0.310 120.882 120.570 0.003 0.000 2.622 281 I HA 0.467 4.637 4.170 0.000 0.000 0.283 281 I C -0.180 175.936 176.117 -0.002 0.000 1.202 281 I CA -1.713 59.587 61.300 -0.001 0.000 1.075 281 I CB 1.169 39.168 38.000 -0.001 0.000 1.274 281 I HN 0.271 nan 8.210 nan 0.000 0.450 282 K N 5.022 125.419 120.400 -0.005 0.000 2.524 282 K HA 0.083 4.404 4.320 0.000 0.000 0.279 282 K C 1.321 177.913 176.600 -0.012 0.000 0.993 282 K CA 0.280 56.564 56.287 -0.006 0.000 1.030 282 K CB 0.568 33.063 32.500 -0.007 0.000 0.891 282 K HN 0.617 nan 8.250 nan 0.000 0.488 283 R N 2.598 123.092 120.500 -0.010 0.000 2.316 283 R HA -0.158 4.182 4.340 0.000 0.000 0.232 283 R C 0.066 176.343 176.300 -0.037 0.000 1.137 283 R CA 1.500 57.585 56.100 -0.024 0.000 1.012 283 R CB 0.186 30.477 30.300 -0.014 0.000 0.859 283 R HN 0.605 nan 8.270 nan 0.000 0.474 284 E N -0.147 120.037 120.200 -0.027 0.000 2.472 284 E HA -0.036 4.314 4.350 0.000 0.000 0.196 284 E C 0.683 177.262 176.600 -0.034 0.000 1.033 284 E CA 0.274 56.655 56.400 -0.031 0.000 0.886 284 E CB 0.288 29.975 29.700 -0.022 0.000 0.944 284 E HN 0.545 nan 8.360 nan 0.000 0.492 285 E N 0.565 120.747 120.200 -0.031 0.000 2.502 285 E HA 0.069 4.419 4.350 0.000 0.000 0.194 285 E C -0.125 176.451 176.600 -0.039 0.000 1.062 285 E CA -0.022 56.359 56.400 -0.032 0.000 0.867 285 E CB 0.203 29.888 29.700 -0.024 0.000 0.888 285 E HN 0.083 nan 8.360 nan 0.000 0.510 286 I N 2.404 122.947 120.570 -0.046 0.000 2.304 286 I HA 0.034 4.205 4.170 0.000 0.000 0.291 286 I C 0.126 176.205 176.117 -0.062 0.000 1.018 286 I CA -0.233 61.035 61.300 -0.053 0.000 1.260 286 I CB 0.902 38.867 38.000 -0.058 0.000 1.390 286 I HN -0.198 nan 8.210 nan 0.000 0.475 287 E N 5.733 125.894 120.200 -0.065 0.000 2.204 287 E HA 0.333 4.683 4.350 0.000 0.000 0.276 287 E C -0.089 176.470 176.600 -0.068 0.000 0.974 287 E CA -0.961 55.396 56.400 -0.072 0.000 0.815 287 E CB 1.275 30.922 29.700 -0.088 0.000 1.119 287 E HN 0.337 nan 8.360 nan 0.000 0.393 288 R N 0.117 120.579 120.500 -0.062 0.000 2.585 288 R HA 0.125 4.465 4.340 0.000 0.000 0.275 288 R C 0.961 177.231 176.300 -0.051 0.000 1.018 288 R CA 1.589 57.660 56.100 -0.050 0.000 1.072 288 R CB -0.075 30.206 30.300 -0.031 0.000 0.953 288 R HN 0.811 nan 8.270 nan 0.000 0.419 289 G N 2.116 110.885 108.800 -0.052 0.000 2.213 289 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 289 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 289 G C -0.052 174.812 174.900 -0.061 0.000 0.992 289 G CA -0.096 44.971 45.100 -0.055 0.000 0.632 289 G HN 0.595 nan 8.290 nan 0.000 0.511 290 Q N 0.119 119.882 119.800 -0.061 0.000 2.317 290 Q HA 0.594 4.934 4.340 0.000 0.000 0.229 290 Q C 0.380 176.343 176.000 -0.062 0.000 0.984 290 Q CA 0.148 55.914 55.803 -0.062 0.000 0.911 290 Q CB 2.252 30.956 28.738 -0.057 0.000 1.217 290 Q HN 0.942 nan 8.270 nan 0.000 0.501 291 V N -1.325 118.549 119.914 -0.066 0.000 3.040 291 V HA 0.577 4.697 4.120 0.000 0.000 0.312 291 V C -1.211 174.836 176.094 -0.079 0.000 1.115 291 V CA -1.211 61.039 62.300 -0.082 0.000 0.998 291 V CB 1.653 33.415 31.823 -0.102 0.000 1.042 291 V HN 0.503 nan 8.190 nan 0.000 0.433 292 L N 2.797 123.956 121.223 -0.106 0.000 2.289 292 L HA 0.950 5.290 4.340 0.000 0.000 0.285 292 L C 0.295 177.045 176.870 -0.199 0.000 1.049 292 L CA 0.460 55.261 54.840 -0.064 0.000 0.804 292 L CB 0.913 42.989 42.059 0.029 0.000 1.195 292 L HN 1.314 nan 8.230 nan 0.000 0.428 293 A N 3.643 126.432 122.820 -0.052 0.000 2.594 293 A HA 0.510 4.830 4.320 0.000 0.000 0.295 293 A C -0.911 176.749 177.584 0.126 0.000 1.071 293 A CA -0.860 51.138 52.037 -0.066 0.000 0.685 293 A CB 0.921 19.870 19.000 -0.085 0.000 1.285 293 A HN 0.527 nan 8.150 nan 0.000 0.405 294 K N 1.314 121.821 120.400 0.179 0.000 2.472 294 K HA 0.240 4.560 4.320 0.000 0.000 0.280 294 K C -2.446 174.204 176.600 0.084 0.000 1.028 294 K CA -0.971 55.416 56.287 0.167 0.000 1.045 294 K CB 0.095 32.682 32.500 0.144 0.000 0.902 294 K HN 0.344 nan 8.250 nan 0.000 0.478 295 P HA -0.083 nan 4.420 nan 0.000 0.263 295 P C 0.132 177.448 177.300 0.028 0.000 1.175 295 P CA 0.966 64.088 63.100 0.038 0.000 0.761 295 P CB 0.550 32.268 31.700 0.031 0.000 0.794 296 G N 2.431 111.241 108.800 0.016 0.000 2.168 296 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 296 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 296 G C 0.823 175.732 174.900 0.016 0.000 0.997 296 G CA 0.803 45.910 45.100 0.012 0.000 0.708 296 G HN 0.640 nan 8.290 nan 0.000 0.520 297 T N -2.891 111.673 114.554 0.018 0.000 3.015 297 T HA 0.595 4.945 4.350 0.000 0.000 0.250 297 T C 0.830 175.537 174.700 0.012 0.000 1.057 297 T CA 0.789 62.900 62.100 0.018 0.000 1.066 297 T CB 0.687 69.570 68.868 0.025 0.000 0.959 297 T HN 0.987 nan 8.240 nan 0.000 0.488 298 I N 0.693 121.267 120.570 0.006 0.000 2.607 298 I HA 0.475 4.645 4.170 0.000 0.000 0.290 298 I C -1.708 174.417 176.117 0.013 0.000 1.129 298 I CA -1.014 60.292 61.300 0.010 0.000 1.042 298 I CB 2.150 40.141 38.000 -0.015 0.000 1.242 298 I HN -0.054 nan 8.210 nan 0.000 0.421 299 K N 8.050 128.482 120.400 0.054 0.000 2.203 299 K HA 0.567 4.888 4.320 0.000 0.000 0.251 299 K C -2.640 173.944 176.600 -0.027 0.000 0.944 299 K CA -1.709 54.573 56.287 -0.008 0.000 0.829 299 K CB 1.810 34.287 32.500 -0.038 0.000 1.125 299 K HN 0.330 nan 8.250 nan 0.000 0.430 300 P HA 0.162 nan 4.420 nan 0.000 0.275 300 P C -1.155 175.945 177.300 -0.334 0.000 1.227 300 P CA -0.012 63.002 63.100 -0.143 0.000 0.781 300 P CB 0.793 32.415 31.700 -0.129 0.000 0.906 301 H N -0.265 118.745 119.070 -0.101 0.000 2.977 301 H HA 0.504 5.060 4.556 0.000 0.000 0.350 301 H C 0.855 176.133 175.328 -0.083 0.000 1.238 301 H CA -0.297 55.707 56.048 -0.074 0.000 1.124 301 H CB 1.845 31.576 29.762 -0.052 0.000 1.866 301 H HN 0.349 nan 8.280 nan 0.000 0.550 302 T N -3.002 111.601 114.554 0.082 0.000 2.992 302 T HA 0.271 4.621 4.350 0.000 0.000 0.255 302 T C 0.357 175.028 174.700 -0.047 0.000 0.938 302 T CA -0.280 61.814 62.100 -0.010 0.000 0.895 302 T CB 0.586 69.419 68.868 -0.058 0.000 1.221 302 T HN 0.236 nan 8.240 nan 0.000 0.512 303 K N 1.227 121.621 120.400 -0.009 0.000 2.323 303 K HA 0.638 4.958 4.320 0.000 0.000 0.259 303 K C -1.660 174.921 176.600 -0.031 0.000 0.947 303 K CA -1.063 55.146 56.287 -0.130 0.000 0.819 303 K CB 1.289 33.732 32.500 -0.095 0.000 1.109 303 K HN 0.365 nan 8.250 nan 0.000 0.429 304 F N -0.069 119.817 119.950 -0.106 0.000 2.645 304 F HA 0.488 5.015 4.527 0.000 0.000 0.310 304 F C -0.861 174.918 175.800 -0.036 0.000 1.102 304 F CA -1.193 56.760 58.000 -0.078 0.000 0.952 304 F CB 1.099 40.041 39.000 -0.096 0.000 1.326 304 F HN 0.379 nan 8.300 nan 0.000 0.456 305 E N 1.181 121.507 120.200 0.210 0.000 2.214 305 E HA 0.708 5.058 4.350 0.000 0.000 0.274 305 E C -1.189 175.633 176.600 0.370 0.000 0.977 305 E CA -0.602 55.897 56.400 0.165 0.000 0.827 305 E CB 1.737 31.504 29.700 0.112 0.000 1.130 305 E HN 0.945 nan 8.360 nan 0.000 0.394 306 S N 2.351 118.256 115.700 0.342 0.000 2.615 306 S HA 0.413 4.883 4.470 0.000 0.000 0.269 306 S C -1.263 173.523 174.600 0.311 0.000 1.161 306 S CA -1.079 57.377 58.200 0.426 0.000 0.817 306 S CB 1.630 65.294 63.200 0.773 0.000 1.131 306 S HN 0.475 nan 8.310 nan 0.000 0.467 307 E N 0.422 120.778 120.200 0.260 0.000 2.171 307 E HA 0.659 5.009 4.350 0.000 0.000 0.271 307 E C -0.749 175.961 176.600 0.184 0.000 0.916 307 E CA -0.665 55.849 56.400 0.192 0.000 0.774 307 E CB 1.732 31.512 29.700 0.133 0.000 1.128 307 E HN 1.094 nan 8.360 nan 0.000 0.403 308 V N 1.765 121.799 119.914 0.200 0.000 2.962 308 V HA 0.666 4.786 4.120 0.000 0.000 0.313 308 V C -1.516 174.697 176.094 0.198 0.000 1.099 308 V CA -1.004 61.406 62.300 0.183 0.000 0.971 308 V CB 1.576 33.560 31.823 0.269 0.000 1.028 308 V HN 0.682 nan 8.190 nan 0.000 0.430 309 Y N 4.169 124.494 120.300 0.042 0.000 2.364 309 Y HA 0.779 5.329 4.550 0.000 0.000 0.340 309 Y C -0.737 175.194 175.900 0.051 0.000 0.975 309 Y CA -1.727 56.393 58.100 0.034 0.000 1.089 309 Y CB 1.759 40.216 38.460 -0.005 0.000 1.192 309 Y HN 0.672 nan 8.280 nan 0.000 0.454 310 I N 7.869 128.030 120.570 -0.681 0.000 2.307 310 I HA 0.199 4.369 4.170 0.000 0.000 0.289 310 I C -0.068 175.543 176.117 -0.843 0.000 1.021 310 I CA -0.699 60.302 61.300 -0.498 0.000 1.224 310 I CB 0.718 38.603 38.000 -0.192 0.000 1.376 310 I HN 0.619 nan 8.210 nan 0.000 0.470 311 L N 4.940 125.844 121.223 -0.532 0.000 2.529 311 L HA -0.031 4.309 4.340 0.000 0.000 0.287 311 L C 1.283 178.018 176.870 -0.225 0.000 1.241 311 L CA 0.321 54.979 54.840 -0.303 0.000 0.857 311 L CB 0.082 42.090 42.059 -0.084 0.000 1.113 311 L HN 0.758 nan 8.230 nan 0.000 0.504 312 S N 2.094 117.732 115.700 -0.102 0.000 2.655 312 S HA 0.118 4.588 4.470 0.000 0.000 0.265 312 S C 0.886 175.430 174.600 -0.094 0.000 1.240 312 S CA -0.601 57.554 58.200 -0.074 0.000 0.986 312 S CB 1.511 64.712 63.200 0.003 0.000 0.985 312 S HN 0.706 nan 8.310 nan 0.000 0.562 313 K N 0.486 120.819 120.400 -0.112 0.000 2.026 313 K HA -0.184 4.136 4.320 0.000 0.000 0.208 313 K C 1.239 177.763 176.600 -0.127 0.000 1.048 313 K CA 2.160 58.335 56.287 -0.186 0.000 0.929 313 K CB -0.703 31.694 32.500 -0.172 0.000 0.713 313 K HN 0.736 nan 8.250 nan 0.000 0.439 314 D N 0.615 120.979 120.400 -0.060 0.000 2.178 314 D HA -0.141 4.499 4.640 0.000 0.000 0.201 314 D C 1.102 177.389 176.300 -0.021 0.000 0.980 314 D CA 1.217 55.200 54.000 -0.029 0.000 0.842 314 D CB 0.017 40.813 40.800 -0.006 0.000 0.948 314 D HN 0.401 nan 8.370 nan 0.000 0.472 315 E N -0.345 119.847 120.200 -0.014 0.000 2.511 315 E HA 0.138 4.489 4.350 0.000 0.000 0.196 315 E C 1.005 177.595 176.600 -0.017 0.000 1.066 315 E CA 0.339 56.741 56.400 0.004 0.000 0.871 315 E CB 0.143 29.871 29.700 0.048 0.000 0.863 315 E HN 0.335 nan 8.360 nan 0.000 0.520 316 G N 0.896 109.667 108.800 -0.048 0.000 2.140 316 G HA2 -0.211 3.749 3.960 0.000 0.000 0.211 316 G HA3 -0.211 3.749 3.960 0.000 0.000 0.211 316 G C 0.384 175.239 174.900 -0.075 0.000 1.013 316 G CA -0.250 44.816 45.100 -0.057 0.000 0.705 316 G HN 0.483 nan 8.290 nan 0.000 0.508 317 G N -0.789 107.947 108.800 -0.107 0.000 2.641 317 G HA2 0.642 4.602 3.960 0.000 0.000 0.239 317 G HA3 0.642 4.602 3.960 0.000 0.000 0.239 317 G C 0.401 175.207 174.900 -0.156 0.000 1.402 317 G CA -0.802 44.237 45.100 -0.102 0.000 1.046 317 G HN 0.501 nan 8.290 nan 0.000 0.565 318 R N -1.320 119.121 120.500 -0.098 0.000 2.738 318 R HA 0.213 4.553 4.340 0.000 0.000 0.268 318 R C 0.801 177.000 176.300 -0.170 0.000 1.062 318 R CA 0.043 56.105 56.100 -0.063 0.000 1.158 318 R CB 0.360 30.668 30.300 0.014 0.000 1.046 318 R HN 0.636 nan 8.270 nan 0.000 0.493 319 H N -1.092 117.979 119.070 0.002 0.000 2.553 319 H HA 0.042 4.598 4.556 0.000 0.000 0.276 319 H C 0.340 175.664 175.328 -0.006 0.000 0.979 319 H CA 0.947 56.994 56.048 -0.001 0.000 1.268 319 H CB 0.552 30.318 29.762 0.007 0.000 1.450 319 H HN 0.596 nan 8.280 nan 0.000 0.527 320 T N -0.678 113.949 114.554 0.122 0.000 2.912 320 T HA 0.400 4.750 4.350 0.000 0.000 0.288 320 T C -2.766 171.935 174.700 0.001 0.000 1.030 320 T CA -2.362 59.783 62.100 0.074 0.000 1.020 320 T CB 2.811 71.747 68.868 0.113 0.000 1.056 320 T HN -0.148 nan 8.240 nan 0.000 0.480 321 P HA 0.313 nan 4.420 nan 0.000 0.273 321 P C -0.824 176.315 177.300 -0.269 0.000 1.250 321 P CA -0.445 62.471 63.100 -0.305 0.000 0.793 321 P CB 0.321 31.754 31.700 -0.445 0.000 1.011 322 F N -1.376 118.259 119.950 -0.526 0.000 2.598 322 F HA 0.767 5.294 4.527 0.000 0.000 0.327 322 F C -0.864 174.569 175.800 -0.611 0.000 1.057 322 F CA -1.405 56.304 58.000 -0.485 0.000 0.957 322 F CB 0.602 39.044 39.000 -0.931 0.000 1.278 322 F HN 0.064 nan 8.300 nan 0.000 0.484 323 F N -0.079 120.000 119.950 0.215 0.000 2.712 323 F HA 0.549 5.076 4.527 0.000 0.000 0.367 323 F C 0.308 176.265 175.800 0.261 0.000 1.132 323 F CA -1.547 56.551 58.000 0.163 0.000 1.066 323 F CB 0.887 39.931 39.000 0.073 0.000 1.416 323 F HN 0.450 nan 8.300 nan 0.000 0.515 324 K N -0.090 120.530 120.400 0.365 0.000 2.494 324 K HA 0.334 4.654 4.320 0.000 0.000 0.273 324 K C 0.778 177.533 176.600 0.258 0.000 0.970 324 K CA 1.370 57.820 56.287 0.271 0.000 0.963 324 K CB -0.076 32.536 32.500 0.187 0.000 0.913 324 K HN 0.873 nan 8.250 nan 0.000 0.502 325 G N 1.597 110.523 108.800 0.209 0.000 2.157 325 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 325 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 325 G C -0.548 174.476 174.900 0.206 0.000 0.979 325 G CA 0.173 45.373 45.100 0.168 0.000 0.650 325 G HN 0.599 nan 8.290 nan 0.000 0.529 326 Y N 2.348 122.693 120.300 0.075 0.000 2.465 326 Y HA 0.570 5.120 4.550 0.000 0.000 0.331 326 Y C 0.821 176.694 175.900 -0.046 0.000 1.102 326 Y CA -0.933 57.154 58.100 -0.023 0.000 1.358 326 Y CB 0.448 38.791 38.460 -0.195 0.000 1.213 326 Y HN 0.216 nan 8.280 nan 0.000 0.525 327 R N 8.145 128.496 120.500 -0.247 0.000 2.494 327 R HA 0.287 4.627 4.340 0.000 0.000 0.284 327 R C -2.601 173.462 176.300 -0.395 0.000 1.525 327 R CA -1.573 54.382 56.100 -0.242 0.000 1.460 327 R CB 0.897 31.152 30.300 -0.074 0.000 1.134 327 R HN 0.523 nan 8.270 nan 0.000 0.592 328 P HA 0.178 nan 4.420 nan 0.000 0.306 328 P C -1.033 176.042 177.300 -0.375 0.000 1.309 328 P CA -0.638 62.068 63.100 -0.656 0.000 0.759 328 P CB 0.904 31.964 31.700 -1.067 0.000 1.314 329 Q N -0.577 119.019 119.800 -0.341 0.000 2.274 329 Q HA 0.592 4.932 4.340 0.000 0.000 0.260 329 Q C -1.184 174.643 176.000 -0.288 0.000 0.974 329 Q CA -0.307 55.415 55.803 -0.135 0.000 0.876 329 Q CB 0.994 29.726 28.738 -0.010 0.000 1.297 329 Q HN 0.236 nan 8.270 nan 0.000 0.446 330 F N 1.611 121.598 119.950 0.062 0.000 2.388 330 F HA 0.244 4.771 4.527 0.000 0.000 0.358 330 F C -0.702 175.139 175.800 0.067 0.000 1.122 330 F CA -0.967 57.062 58.000 0.048 0.000 1.056 330 F CB 0.717 39.751 39.000 0.057 0.000 1.155 330 F HN 0.529 nan 8.300 nan 0.000 0.461 331 Y N 4.379 124.675 120.300 -0.005 0.000 2.452 331 Y HA 0.395 4.945 4.550 0.000 0.000 0.348 331 Y C -1.244 174.546 175.900 -0.183 0.000 0.985 331 Y CA -0.892 57.200 58.100 -0.014 0.000 1.214 331 Y CB 0.097 38.550 38.460 -0.013 0.000 1.136 331 Y HN 0.407 nan 8.280 nan 0.000 0.523 332 F N 6.914 126.690 119.950 -0.291 0.000 2.366 332 F HA 0.422 4.949 4.527 0.000 0.000 0.366 332 F C 0.748 176.314 175.800 -0.390 0.000 1.096 332 F CA -0.743 57.131 58.000 -0.210 0.000 1.060 332 F CB 0.916 39.839 39.000 -0.128 0.000 1.282 332 F HN 0.671 nan 8.300 nan 0.000 0.450 333 R N -0.306 120.078 120.500 -0.192 0.000 1.206 333 R HA -0.302 4.038 4.340 0.000 0.000 0.020 333 R C 1.425 177.558 176.300 -0.278 0.000 0.960 333 R CA 2.423 58.439 56.100 -0.140 0.000 1.963 333 R CB -1.603 28.669 30.300 -0.046 0.000 0.163 333 R HN 0.636 nan 8.270 nan 0.000 0.724 334 T N -3.031 111.303 114.554 -0.367 0.000 2.986 334 T HA 0.217 4.567 4.350 0.000 0.000 0.264 334 T C 0.385 174.969 174.700 -0.193 0.000 0.964 334 T CA 0.543 62.523 62.100 -0.199 0.000 0.895 334 T CB 0.772 69.611 68.868 -0.049 0.000 1.163 334 T HN 0.521 nan 8.240 nan 0.000 0.517 335 T N -0.066 114.266 114.554 -0.369 0.000 2.812 335 T HA 0.616 4.966 4.350 0.000 0.000 0.294 335 T C -1.809 172.902 174.700 0.017 0.000 1.159 335 T CA -0.900 61.175 62.100 -0.042 0.000 1.008 335 T CB 1.836 70.721 68.868 0.029 0.000 1.289 335 T HN -0.054 nan 8.240 nan 0.000 0.514 336 D N 0.366 120.897 120.400 0.218 0.000 2.225 336 D HA 0.603 5.243 4.640 0.000 0.000 0.249 336 D C -0.783 175.644 176.300 0.212 0.000 1.052 336 D CA -0.201 53.949 54.000 0.250 0.000 0.909 336 D CB 1.899 42.822 40.800 0.205 0.000 1.186 336 D HN 0.331 nan 8.370 nan 0.000 0.431 337 V N 1.848 121.923 119.914 0.269 0.000 2.612 337 V HA 0.166 4.286 4.120 0.000 0.000 0.301 337 V C 0.128 176.385 176.094 0.272 0.000 1.059 337 V CA -0.762 61.693 62.300 0.259 0.000 0.886 337 V CB 2.099 34.079 31.823 0.263 0.000 1.007 337 V HN 0.520 nan 8.190 nan 0.000 0.426 338 T N 3.499 118.150 114.554 0.160 0.000 2.926 338 T HA 0.581 4.931 4.350 0.000 0.000 0.307 338 T C 0.458 175.231 174.700 0.121 0.000 1.059 338 T CA 0.368 62.548 62.100 0.134 0.000 1.122 338 T CB 1.197 70.086 68.868 0.035 0.000 0.972 338 T HN 1.078 nan 8.240 nan 0.000 0.545 339 G N 0.871 109.788 108.800 0.194 0.000 2.692 339 G HA2 0.626 4.586 3.960 0.000 0.000 0.291 339 G HA3 0.626 4.586 3.960 0.000 0.000 0.291 339 G C -0.587 174.340 174.900 0.045 0.000 1.423 339 G CA -0.853 44.269 45.100 0.036 0.000 0.843 339 G HN 0.826 nan 8.290 nan 0.000 0.486 340 T N -1.613 112.899 114.554 -0.071 0.000 2.943 340 T HA 0.764 5.114 4.350 0.000 0.000 0.284 340 T C -0.171 174.501 174.700 -0.046 0.000 1.015 340 T CA -0.655 61.421 62.100 -0.039 0.000 1.042 340 T CB 1.639 70.476 68.868 -0.052 0.000 1.055 340 T HN 0.396 nan 8.240 nan 0.000 0.500 341 I N 1.208 121.791 120.570 0.022 0.000 2.436 341 I HA 0.345 4.515 4.170 0.000 0.000 0.289 341 I C -0.055 176.103 176.117 0.068 0.000 1.010 341 I CA -0.700 60.638 61.300 0.063 0.000 1.098 341 I CB 2.026 40.120 38.000 0.156 0.000 1.266 341 I HN 0.707 nan 8.210 nan 0.000 0.434 342 E N 6.853 127.077 120.200 0.039 0.000 2.102 342 E HA 0.450 4.800 4.350 0.000 0.000 0.263 342 E C -0.906 175.741 176.600 0.077 0.000 0.894 342 E CA -0.542 55.885 56.400 0.046 0.000 0.746 342 E CB 1.716 31.418 29.700 0.004 0.000 1.129 342 E HN 0.432 nan 8.360 nan 0.000 0.416 343 L N 4.474 125.759 121.223 0.104 0.000 2.468 343 L HA 0.389 4.729 4.340 0.000 0.000 0.254 343 L C -1.731 175.181 176.870 0.071 0.000 1.171 343 L CA -1.822 53.081 54.840 0.105 0.000 0.809 343 L CB 0.036 42.162 42.059 0.112 0.000 1.155 343 L HN 0.356 nan 8.230 nan 0.000 0.473 344 P HA 0.054 nan 4.420 nan 0.000 0.272 344 P C -1.069 176.256 177.300 0.041 0.000 1.240 344 P CA -0.468 62.662 63.100 0.050 0.000 0.791 344 P CB 0.446 32.177 31.700 0.052 0.000 0.978 345 E N 0.066 120.286 120.200 0.034 0.000 2.376 345 E HA 0.243 4.593 4.350 0.000 0.000 0.266 345 E C 1.100 177.717 176.600 0.027 0.000 1.009 345 E CA 0.803 57.221 56.400 0.030 0.000 0.902 345 E CB -0.109 29.606 29.700 0.024 0.000 0.972 345 E HN 0.849 nan 8.360 nan 0.000 0.439 346 G N 1.947 110.764 108.800 0.027 0.000 2.259 346 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 346 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 346 G C 0.286 175.198 174.900 0.019 0.000 1.001 346 G CA 0.011 45.124 45.100 0.022 0.000 0.627 346 G HN 0.627 nan 8.290 nan 0.000 0.501 347 V N -0.058 119.867 119.914 0.019 0.000 2.383 347 V HA 0.823 4.943 4.120 0.000 0.000 0.275 347 V C 0.696 176.798 176.094 0.014 0.000 1.036 347 V CA 0.424 62.724 62.300 0.000 0.000 0.889 347 V CB 1.437 33.252 31.823 -0.012 0.000 0.985 347 V HN 0.662 nan 8.190 nan 0.000 0.459 348 E N 4.834 125.040 120.200 0.011 0.000 2.490 348 E HA 0.316 4.666 4.350 0.000 0.000 0.209 348 E C 0.419 177.026 176.600 0.012 0.000 0.971 348 E CA -0.266 56.178 56.400 0.073 0.000 0.988 348 E CB 0.924 30.708 29.700 0.139 0.000 1.029 348 E HN 0.757 nan 8.360 nan 0.000 0.496 349 M N 1.128 120.592 119.600 -0.227 0.000 2.421 349 M HA 0.427 4.907 4.480 0.000 0.000 0.287 349 M C -2.134 173.782 176.300 -0.640 0.000 1.183 349 M CA -0.900 53.970 55.300 -0.716 0.000 0.916 349 M CB 2.557 34.495 32.600 -1.102 0.000 1.701 349 M HN -0.148 nan 8.290 nan 0.000 0.470 350 V N 5.056 124.396 119.914 -0.958 0.000 2.398 350 V HA 0.467 4.587 4.120 0.000 0.000 0.286 350 V C 0.217 175.829 176.094 -0.804 0.000 1.026 350 V CA -0.731 61.040 62.300 -0.882 0.000 0.868 350 V CB 1.661 32.730 31.823 -1.256 0.000 0.982 350 V HN 0.878 nan 8.190 nan 0.000 0.443 351 M N 5.595 124.917 119.600 -0.463 0.000 2.255 351 M HA 0.423 4.903 4.480 0.000 0.000 0.336 351 M C -2.510 173.636 176.300 -0.257 0.000 1.135 351 M CA -2.680 52.431 55.300 -0.315 0.000 1.145 351 M CB 0.529 33.014 32.600 -0.193 0.000 1.473 351 M HN 0.250 nan 8.290 nan 0.000 0.462 352 P HA 0.272 nan 4.420 nan 0.000 0.271 352 P C 0.632 177.839 177.300 -0.155 0.000 1.216 352 P CA 0.701 63.699 63.100 -0.170 0.000 0.771 352 P CB 0.659 32.281 31.700 -0.129 0.000 0.864 353 G N 1.562 110.228 108.800 -0.224 0.000 2.176 353 G HA2 -0.156 3.804 3.960 0.000 0.000 0.232 353 G HA3 -0.156 3.804 3.960 0.000 0.000 0.232 353 G C -0.101 174.780 174.900 -0.031 0.000 0.986 353 G CA -0.382 44.646 45.100 -0.120 0.000 0.643 353 G HN 0.480 nan 8.290 nan 0.000 0.522 354 D N 1.121 121.452 120.400 -0.114 0.000 2.294 354 D HA 0.500 5.140 4.640 0.000 0.000 0.250 354 D C 0.286 176.610 176.300 0.041 0.000 1.058 354 D CA -0.264 53.727 54.000 -0.014 0.000 0.950 354 D CB 0.828 41.581 40.800 -0.078 0.000 1.158 354 D HN 0.485 nan 8.370 nan 0.000 0.453 355 N N 0.797 119.583 118.700 0.142 0.000 2.321 355 N HA 0.553 5.293 4.740 0.000 0.000 0.299 355 N C -1.306 174.279 175.510 0.125 0.000 1.048 355 N CA -0.579 52.583 53.050 0.186 0.000 0.836 355 N CB 2.399 41.039 38.487 0.254 0.000 1.269 355 N HN 0.232 nan 8.380 nan 0.000 0.486 356 I N -0.156 120.494 120.570 0.133 0.000 2.827 356 I HA 0.331 4.501 4.170 0.000 0.000 0.298 356 I C -0.581 175.626 176.117 0.150 0.000 1.235 356 I CA -1.085 60.286 61.300 0.119 0.000 1.021 356 I CB 2.162 40.213 38.000 0.085 0.000 1.259 356 I HN 0.667 nan 8.210 nan 0.000 0.427 357 K N 6.562 127.041 120.400 0.132 0.000 2.326 357 K HA 0.542 4.863 4.320 0.000 0.000 0.275 357 K C -0.944 175.746 176.600 0.151 0.000 1.018 357 K CA -0.233 56.139 56.287 0.142 0.000 0.962 357 K CB 0.559 33.128 32.500 0.116 0.000 0.953 357 K HN 0.751 nan 8.250 nan 0.000 0.475 358 M N 4.232 123.934 119.600 0.170 0.000 2.294 358 M HA 0.201 4.681 4.480 0.000 0.000 0.280 358 M C -1.939 174.413 176.300 0.086 0.000 1.085 358 M CA -0.765 54.630 55.300 0.159 0.000 0.969 358 M CB 1.790 34.537 32.600 0.245 0.000 1.770 358 M HN 0.302 nan 8.290 nan 0.000 0.485 359 V N 5.216 125.133 119.914 0.005 0.000 2.407 359 V HA 0.553 4.673 4.120 0.000 0.000 0.278 359 V C -0.398 175.539 176.094 -0.262 0.000 1.037 359 V CA -0.502 61.724 62.300 -0.125 0.000 0.900 359 V CB 1.407 33.178 31.823 -0.086 0.000 0.983 359 V HN 0.683 nan 8.190 nan 0.000 0.459 360 V N 3.879 123.423 119.914 -0.617 0.000 2.628 360 V HA 0.571 4.691 4.120 0.000 0.000 0.306 360 V C 0.068 175.680 176.094 -0.804 0.000 1.045 360 V CA -0.406 61.409 62.300 -0.809 0.000 0.905 360 V CB 2.399 33.422 31.823 -1.333 0.000 0.997 360 V HN 0.908 nan 8.190 nan 0.000 0.436 361 T N 5.514 119.754 114.554 -0.523 0.000 2.815 361 T HA 0.582 4.932 4.350 0.000 0.000 0.289 361 T C -0.402 174.110 174.700 -0.314 0.000 1.000 361 T CA -0.312 61.572 62.100 -0.359 0.000 0.958 361 T CB 0.823 69.561 68.868 -0.216 0.000 0.944 361 T HN 0.338 nan 8.240 nan 0.000 0.442 362 L N 3.523 124.585 121.223 -0.269 0.000 2.375 362 L HA 0.490 4.830 4.340 0.000 0.000 0.271 362 L C 1.789 178.555 176.870 -0.174 0.000 1.107 362 L CA -0.584 54.138 54.840 -0.196 0.000 0.806 362 L CB 1.045 43.021 42.059 -0.137 0.000 1.146 362 L HN 0.665 nan 8.230 nan 0.000 0.447 363 I N 0.272 120.715 120.570 -0.211 0.000 2.500 363 I HA -0.086 4.084 4.170 0.000 0.000 0.252 363 I C 0.219 176.042 176.117 -0.490 0.000 1.142 363 I CA 0.778 61.866 61.300 -0.354 0.000 1.451 363 I CB 0.175 37.929 38.000 -0.411 0.000 1.093 363 I HN 0.625 nan 8.210 nan 0.000 0.430 364 H N 0.952 119.998 119.070 -0.039 0.000 2.747 364 H HA 0.467 5.023 4.556 0.000 0.000 0.371 364 H C -2.502 172.781 175.328 -0.075 0.000 1.161 364 H CA -2.190 53.829 56.048 -0.049 0.000 1.167 364 H CB 1.316 31.056 29.762 -0.037 0.000 1.732 364 H HN 0.001 nan 8.280 nan 0.000 0.544 365 P HA 0.169 nan 4.420 nan 0.000 0.279 365 P C -0.756 176.499 177.300 -0.076 0.000 1.239 365 P CA -0.105 62.972 63.100 -0.039 0.000 0.789 365 P CB 1.435 33.103 31.700 -0.053 0.000 0.933 366 I N 1.412 121.891 120.570 -0.152 0.000 2.545 366 I HA 0.305 4.475 4.170 0.000 0.000 0.292 366 I C 0.374 176.378 176.117 -0.188 0.000 1.040 366 I CA -1.247 59.914 61.300 -0.231 0.000 1.068 366 I CB 1.868 39.555 38.000 -0.522 0.000 1.251 366 I HN 0.371 nan 8.210 nan 0.000 0.424 367 A N 8.530 131.266 122.820 -0.139 0.000 2.484 367 A HA 0.514 4.834 4.320 0.000 0.000 0.268 367 A C 0.022 177.543 177.584 -0.106 0.000 1.114 367 A CA 0.135 52.123 52.037 -0.083 0.000 0.780 367 A CB -0.187 18.770 19.000 -0.072 0.000 1.061 367 A HN 0.739 nan 8.150 nan 0.000 0.505 368 M N 1.653 121.219 119.600 -0.056 0.000 2.578 368 M HA 0.775 5.255 4.480 0.000 0.000 0.276 368 M C -2.049 174.181 176.300 -0.116 0.000 1.245 368 M CA -0.888 54.340 55.300 -0.120 0.000 0.871 368 M CB 2.435 34.873 32.600 -0.270 0.000 1.722 368 M HN 0.469 nan 8.290 nan 0.000 0.473 369 D N -0.730 119.603 120.400 -0.111 0.000 2.579 369 D HA 0.501 5.141 4.640 0.000 0.000 0.257 369 D C -1.523 174.723 176.300 -0.091 0.000 1.176 369 D CA -0.532 53.403 54.000 -0.110 0.000 0.914 369 D CB 0.675 41.442 40.800 -0.056 0.000 1.431 369 D HN 0.584 nan 8.370 nan 0.000 0.454 370 D N -0.779 119.575 120.400 -0.077 0.000 2.548 370 D HA 0.372 5.012 4.640 0.000 0.000 0.231 370 D C 1.645 177.933 176.300 -0.019 0.000 1.142 370 D CA 2.290 56.265 54.000 -0.042 0.000 0.866 370 D CB 0.361 41.141 40.800 -0.033 0.000 1.190 370 D HN 0.798 nan 8.370 nan 0.000 0.469 371 G N 0.746 109.548 108.800 0.003 0.000 2.225 371 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 371 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 371 G C 0.309 175.222 174.900 0.021 0.000 0.988 371 G CA 0.249 45.356 45.100 0.012 0.000 0.625 371 G HN 0.552 nan 8.290 nan 0.000 0.527 372 L N 1.234 122.475 121.223 0.031 0.000 2.490 372 L HA 0.730 5.070 4.340 0.000 0.000 0.274 372 L C 0.720 177.655 176.870 0.109 0.000 1.201 372 L CA -0.328 54.555 54.840 0.071 0.000 0.869 372 L CB 0.435 42.551 42.059 0.095 0.000 1.123 372 L HN 0.274 nan 8.230 nan 0.000 0.484 373 R N 3.798 124.333 120.500 0.059 0.000 2.532 373 R HA 0.772 5.112 4.340 0.000 0.000 0.272 373 R C -1.016 175.279 176.300 -0.009 0.000 1.032 373 R CA 0.039 56.112 56.100 -0.046 0.000 1.089 373 R CB 1.116 31.373 30.300 -0.072 0.000 1.098 373 R HN 0.640 nan 8.270 nan 0.000 0.526 374 F N -1.798 118.065 119.950 -0.145 0.000 2.741 374 F HA 0.812 5.339 4.527 0.000 0.000 0.311 374 F C -1.495 174.234 175.800 -0.118 0.000 1.149 374 F CA -1.567 56.254 58.000 -0.299 0.000 0.930 374 F CB 0.949 39.451 39.000 -0.829 0.000 1.312 374 F HN 0.538 nan 8.300 nan 0.000 0.450 375 A N 1.434 124.358 122.820 0.173 0.000 2.354 375 A HA 0.886 5.206 4.320 0.000 0.000 0.321 375 A C -1.239 176.443 177.584 0.163 0.000 1.125 375 A CA -0.951 51.153 52.037 0.112 0.000 0.799 375 A CB 1.167 20.204 19.000 0.062 0.000 1.293 375 A HN 0.764 nan 8.150 nan 0.000 0.452 376 I N 1.240 121.827 120.570 0.028 0.000 2.378 376 I HA 0.436 4.606 4.170 0.000 0.000 0.291 376 I C -0.029 176.006 176.117 -0.136 0.000 0.992 376 I CA -0.274 60.926 61.300 -0.166 0.000 1.154 376 I CB 1.658 39.539 38.000 -0.199 0.000 1.315 376 I HN 0.675 nan 8.210 nan 0.000 0.448 377 R N 4.643 125.040 120.500 -0.171 0.000 2.740 377 R HA 0.537 4.877 4.340 0.000 0.000 0.282 377 R C -0.889 175.341 176.300 -0.115 0.000 0.969 377 R CA -0.873 55.163 56.100 -0.107 0.000 0.918 377 R CB 2.380 32.635 30.300 -0.074 0.000 1.175 377 R HN 0.504 nan 8.270 nan 0.000 0.464 378 E N 1.134 121.300 120.200 -0.056 0.000 2.255 378 E HA 0.213 4.563 4.350 0.000 0.000 0.245 378 E C -0.495 176.099 176.600 -0.010 0.000 0.909 378 E CA -0.386 55.999 56.400 -0.025 0.000 0.747 378 E CB 1.481 31.205 29.700 0.040 0.000 1.215 378 E HN 0.893 nan 8.360 nan 0.000 0.424 379 G N 2.480 111.271 108.800 -0.015 0.000 2.381 379 G HA2 -0.246 3.714 3.960 0.000 0.000 0.281 379 G HA3 -0.246 3.714 3.960 0.000 0.000 0.281 379 G C 0.925 175.819 174.900 -0.010 0.000 0.984 379 G CA 0.466 45.564 45.100 -0.004 0.000 1.339 379 G HN 1.033 nan 8.290 nan 0.000 0.485 380 G N 0.542 109.329 108.800 -0.022 0.000 2.562 380 G HA2 -0.366 3.594 3.960 0.000 0.000 0.241 380 G HA3 -0.366 3.594 3.960 0.000 0.000 0.241 380 G C 0.877 175.744 174.900 -0.055 0.000 1.120 380 G CA 1.372 46.448 45.100 -0.040 0.000 0.673 380 G HN 1.625 nan 8.290 nan 0.000 0.519 381 R N 1.766 122.246 120.500 -0.034 0.000 2.491 381 R HA 0.488 4.828 4.340 0.000 0.000 0.283 381 R C -0.200 176.073 176.300 -0.045 0.000 1.072 381 R CA 0.625 56.706 56.100 -0.032 0.000 1.048 381 R CB 0.295 30.591 30.300 -0.006 0.000 0.983 381 R HN 0.147 nan 8.270 nan 0.000 0.450 382 T N 4.583 119.106 114.554 -0.052 0.000 2.749 382 T HA 0.180 4.530 4.350 0.000 0.000 0.295 382 T C 0.952 175.631 174.700 -0.034 0.000 0.936 382 T CA -0.453 61.615 62.100 -0.053 0.000 1.060 382 T CB 1.218 70.050 68.868 -0.060 0.000 0.904 382 T HN 0.600 nan 8.240 nan 0.000 0.500 383 V N 0.988 120.884 119.914 -0.029 0.000 3.635 383 V HA 0.675 4.795 4.120 0.000 0.000 0.266 383 V C 0.731 176.810 176.094 -0.025 0.000 1.316 383 V CA 0.442 62.732 62.300 -0.016 0.000 1.060 383 V CB -0.072 31.767 31.823 0.027 0.000 0.820 383 V HN 0.880 nan 8.190 nan 0.000 0.447 384 G N -0.789 108.000 108.800 -0.018 0.000 2.623 384 G HA2 0.788 4.748 3.960 0.000 0.000 0.290 384 G HA3 0.788 4.748 3.960 0.000 0.000 0.290 384 G C -1.579 173.326 174.900 0.007 0.000 1.437 384 G CA -0.181 44.913 45.100 -0.010 0.000 0.798 384 G HN 0.963 nan 8.290 nan 0.000 0.488 385 A N -1.058 121.771 122.820 0.015 0.000 2.475 385 A HA 1.021 5.341 4.320 0.000 0.000 0.301 385 A C 0.032 177.487 177.584 -0.216 0.000 1.059 385 A CA 0.035 52.015 52.037 -0.096 0.000 0.710 385 A CB 1.964 20.944 19.000 -0.033 0.000 1.288 385 A HN 2.187 nan 8.150 nan 0.000 0.408 386 G N -1.013 107.361 108.800 -0.711 0.000 2.708 386 G HA2 0.697 4.657 3.960 0.000 0.000 0.289 386 G HA3 0.697 4.657 3.960 0.000 0.000 0.289 386 G C -1.691 172.605 174.900 -1.008 0.000 1.416 386 G CA -0.104 44.494 45.100 -0.837 0.000 0.829 386 G HN 1.812 nan 8.290 nan 0.000 0.480 387 V N -0.160 119.525 119.914 -0.381 0.000 2.789 387 V HA 0.643 4.763 4.120 0.000 0.000 0.311 387 V C -0.607 175.614 176.094 0.211 0.000 1.073 387 V CA -0.732 61.510 62.300 -0.097 0.000 0.921 387 V CB 2.008 33.805 31.823 -0.044 0.000 1.009 387 V HN 0.681 nan 8.190 nan 0.000 0.426 388 V N 7.512 127.562 119.914 0.226 0.000 2.397 388 V HA 0.292 4.412 4.120 0.000 0.000 0.262 388 V C 1.395 177.569 176.094 0.132 0.000 1.047 388 V CA 0.884 63.284 62.300 0.168 0.000 1.003 388 V CB 0.345 32.126 31.823 -0.070 0.000 1.037 388 V HN 1.151 nan 8.190 nan 0.000 0.480 389 A N 5.801 128.733 122.820 0.188 0.000 1.897 389 A HA 0.067 4.387 4.320 0.000 0.000 0.215 389 A C 0.906 178.539 177.584 0.081 0.000 1.181 389 A CA 1.073 53.182 52.037 0.121 0.000 0.620 389 A CB 0.099 19.181 19.000 0.136 0.000 0.821 389 A HN 0.825 nan 8.150 nan 0.000 0.443 390 K N -0.962 119.500 120.400 0.102 0.000 2.570 390 K HA 0.494 4.814 4.320 0.000 0.000 0.256 390 K C -0.915 175.721 176.600 0.060 0.000 0.939 390 K CA -0.549 55.766 56.287 0.047 0.000 0.833 390 K CB 1.201 33.721 32.500 0.034 0.000 1.318 390 K HN 0.336 nan 8.250 nan 0.000 0.433 391 V N 1.680 121.575 119.914 -0.032 0.000 2.834 391 V HA 0.351 4.471 4.120 0.000 0.000 0.301 391 V C 0.300 176.384 176.094 -0.016 0.000 1.066 391 V CA -0.272 61.988 62.300 -0.067 0.000 1.052 391 V CB 0.700 32.263 31.823 -0.434 0.000 1.021 391 V HN 0.936 nan 8.190 nan 0.000 0.480 392 L N 3.324 124.570 121.223 0.038 0.000 2.685 392 L HA 0.706 5.046 4.340 0.000 0.000 0.235 392 L C 1.088 178.010 176.870 0.088 0.000 1.070 392 L CA 0.718 55.584 54.840 0.044 0.000 0.888 392 L CB 0.447 42.515 42.059 0.016 0.000 1.203 392 L HN 1.009 nan 8.230 nan 0.000 0.499 393 G N 0.000 108.899 108.800 0.165 0.000 5.446 393 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 393 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 393 G CA 0.000 45.201 45.100 0.168 0.000 0.502 393 G HN 0.000 nan 8.290 nan 0.000 0.925