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 3leh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIGIDKIGF TSSQYVLNMK DLAEARGEXX QKFSKGLLLN ALSIAPITDD DATA SEQUENCE VVTLAAGSAN EILTAEDKEK IDMVILATES XXDXSKAGAV YVHSLLGIQP DATA SEQUENCE FARSFEMKEA CYSATAALNY AKLHVEKHPD TRVLVLASDI AKYXIGTPGE DATA SEQUENCE STQGAGSIAM LVKKDPRILI LHDETLAQTR DIXXXXXXXX XXXXXXXXXX DATA SEQUENCE STKQYLDMLK TTWAEYQKRF DVSLTDFAAF CFHLPFPKLA LKGFNKIXDK DATA SEQUENCE QXPSDLQEKL KVNFEASILY SKQIGNIYTG SLFLGLLSLL ENSQNLVAGD DATA SEQUENCE KIALFSYGSG AVAEIFTGTL VKGFKEQLQT NRLDKLKRRT PLSVENYEKI DATA SEQUENCE FFEEAQXXXX XXASFKEYQT GPFALKEILE HQRIYGKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 R N 4.558 125.074 120.500 0.026 0.000 2.343 2 R HA 0.840 5.301 4.340 0.203 0.000 0.320 2 R C -1.119 175.190 176.300 0.015 0.000 0.956 2 R CA -0.627 55.488 56.100 0.026 0.000 0.836 2 R CB 1.344 31.661 30.300 0.029 0.000 1.151 2 R HN 0.537 nan 8.270 nan 0.000 0.450 3 I N 1.616 122.190 120.570 0.006 0.000 2.608 3 I HA 0.719 5.010 4.170 0.203 0.000 0.295 3 I C 0.604 176.713 176.117 -0.013 0.000 1.049 3 I CA -0.540 60.761 61.300 0.002 0.000 1.063 3 I CB 1.535 39.541 38.000 0.009 0.000 1.248 3 I HN 0.859 nan 8.210 nan 0.000 0.424 4 G N 5.110 113.904 108.800 -0.010 0.000 2.364 4 G HA2 0.402 4.483 3.960 0.203 0.000 0.286 4 G HA3 0.402 4.483 3.960 0.203 0.000 0.286 4 G C -1.523 173.370 174.900 -0.011 0.000 1.241 4 G CA -0.739 44.350 45.100 -0.019 0.000 0.887 4 G HN 0.341 nan 8.290 nan 0.000 0.484 5 I N 1.571 122.139 120.570 -0.004 0.000 2.322 5 I HA 0.216 4.508 4.170 0.203 0.000 0.292 5 I C 0.882 177.010 176.117 0.017 0.000 1.060 5 I CA -0.069 61.233 61.300 0.003 0.000 1.309 5 I CB 1.534 39.546 38.000 0.020 0.000 1.415 5 I HN 0.644 nan 8.210 nan 0.000 0.492 6 D N 5.746 126.155 120.400 0.015 0.000 2.162 6 D HA 0.051 4.812 4.640 0.203 0.000 0.205 6 D C 0.180 176.504 176.300 0.039 0.000 0.964 6 D CA 1.423 55.439 54.000 0.027 0.000 0.847 6 D CB 0.528 41.339 40.800 0.018 0.000 0.988 6 D HN 0.373 nan 8.370 nan 0.000 0.480 7 K N -0.305 120.113 120.400 0.031 0.000 2.527 7 K HA 0.492 4.933 4.320 0.203 0.000 0.260 7 K C -1.168 175.457 176.600 0.040 0.000 0.937 7 K CA -0.680 55.631 56.287 0.041 0.000 0.826 7 K CB 2.788 35.306 32.500 0.031 0.000 1.359 7 K HN -0.075 nan 8.250 nan 0.000 0.434 8 I N 1.234 121.842 120.570 0.064 0.000 2.466 8 I HA 0.385 4.677 4.170 0.203 0.000 0.289 8 I C 0.133 176.308 176.117 0.097 0.000 1.026 8 I CA -0.729 60.617 61.300 0.077 0.000 1.078 8 I CB 2.122 40.184 38.000 0.104 0.000 1.249 8 I HN 0.679 nan 8.210 nan 0.000 0.429 9 G N 4.718 113.576 108.800 0.097 0.000 2.454 9 G HA2 0.747 4.829 3.960 0.203 0.000 0.329 9 G HA3 0.747 4.829 3.960 0.203 0.000 0.329 9 G C -1.782 173.243 174.900 0.208 0.000 1.177 9 G CA -0.374 44.796 45.100 0.117 0.000 0.951 9 G HN 0.399 nan 8.290 nan 0.000 0.485 10 F N 0.098 120.060 119.950 0.019 0.000 2.596 10 F HA 0.677 5.323 4.527 0.199 0.000 0.311 10 F C -0.766 175.032 175.800 -0.003 0.000 1.116 10 F CA -0.593 57.417 58.000 0.017 0.000 0.957 10 F CB 2.384 41.400 39.000 0.026 0.000 1.250 10 F HN 0.499 nan 8.300 nan 0.000 0.444 11 T N 4.014 118.023 114.554 -0.908 0.000 2.928 11 T HA 0.510 4.981 4.350 0.203 0.000 0.296 11 T C -0.966 173.106 174.700 -1.046 0.000 1.000 11 T CA -0.514 61.130 62.100 -0.761 0.000 0.989 11 T CB 1.708 70.384 68.868 -0.320 0.000 1.005 11 T HN 0.657 nan 8.240 nan 0.000 0.442 12 S N 1.568 116.829 115.700 -0.733 0.000 2.768 12 S HA 0.801 5.393 4.470 0.203 0.000 0.300 12 S C 0.619 175.111 174.600 -0.181 0.000 1.122 12 S CA -0.606 57.362 58.200 -0.387 0.000 0.995 12 S CB 0.787 63.894 63.200 -0.155 0.000 1.195 12 S HN 0.832 nan 8.310 nan 0.000 0.547 13 S N 0.908 116.560 115.700 -0.080 0.000 2.652 13 S HA 0.370 4.961 4.470 0.203 0.000 0.267 13 S C 0.190 174.770 174.600 -0.034 0.000 1.201 13 S CA -0.494 57.692 58.200 -0.023 0.000 0.996 13 S CB 0.177 63.404 63.200 0.044 0.000 1.054 13 S HN 0.697 nan 8.310 nan 0.000 0.561 14 Q N -0.776 119.010 119.800 -0.023 0.000 2.282 14 Q HA 0.329 4.790 4.340 0.203 0.000 0.206 14 Q C -1.078 174.680 176.000 -0.402 0.000 0.878 14 Q CA 0.288 55.959 55.803 -0.220 0.000 0.944 14 Q CB -0.032 28.519 28.738 -0.313 0.000 1.100 14 Q HN 0.718 nan 8.270 nan 0.000 0.509 15 Y N -1.009 119.262 120.300 -0.048 0.000 2.536 15 Y HA 0.587 5.258 4.550 0.201 0.000 0.347 15 Y C -0.290 175.561 175.900 -0.081 0.000 1.000 15 Y CA -1.256 56.813 58.100 -0.051 0.000 1.051 15 Y CB 2.188 40.620 38.460 -0.047 0.000 1.259 15 Y HN -0.269 nan 8.280 nan 0.000 0.468 16 V N 4.360 124.326 119.914 0.088 0.000 2.760 16 V HA 0.542 4.783 4.120 0.203 0.000 0.309 16 V C -1.817 174.253 176.094 -0.040 0.000 1.077 16 V CA -0.812 61.483 62.300 -0.009 0.000 0.910 16 V CB 1.893 33.703 31.823 -0.022 0.000 1.008 16 V HN 0.735 nan 8.190 nan 0.000 0.424 17 L N 6.349 127.494 121.223 -0.129 0.000 2.305 17 L HA 0.622 5.084 4.340 0.203 0.000 0.284 17 L C -0.366 176.411 176.870 -0.156 0.000 1.013 17 L CA -0.537 54.191 54.840 -0.187 0.000 0.819 17 L CB 1.663 43.471 42.059 -0.418 0.000 1.227 17 L HN 0.708 nan 8.230 nan 0.000 0.417 18 N N 4.706 123.348 118.700 -0.097 0.000 2.529 18 N HA 0.136 4.998 4.740 0.203 0.000 0.278 18 N C 0.913 176.390 175.510 -0.055 0.000 1.146 18 N CA -0.477 52.536 53.050 -0.061 0.000 0.980 18 N CB 1.641 40.113 38.487 -0.025 0.000 1.124 18 N HN 0.637 nan 8.380 nan 0.000 0.458 19 M N 1.806 121.394 119.600 -0.020 0.000 2.229 19 M HA -0.149 4.452 4.480 0.203 0.000 0.264 19 M C 1.827 178.221 176.300 0.157 0.000 1.063 19 M CA 1.479 56.810 55.300 0.052 0.000 1.114 19 M CB -0.706 31.964 32.600 0.116 0.000 1.387 19 M HN 0.570 nan 8.290 nan 0.000 0.420 20 K N -0.815 119.634 120.400 0.082 0.000 2.211 20 K HA -0.141 4.300 4.320 0.203 0.000 0.203 20 K C 1.115 177.745 176.600 0.050 0.000 1.050 20 K CA 1.391 57.713 56.287 0.059 0.000 0.945 20 K CB -0.304 32.210 32.500 0.023 0.000 0.732 20 K HN 0.159 nan 8.250 nan 0.000 0.451 21 D N 1.659 122.079 120.400 0.033 0.000 2.123 21 D HA -0.090 4.672 4.640 0.203 0.000 0.200 21 D C 1.978 178.304 176.300 0.043 0.000 0.976 21 D CA 0.642 54.657 54.000 0.025 0.000 0.831 21 D CB -0.158 40.645 40.800 0.004 0.000 0.974 21 D HN 0.115 nan 8.370 nan 0.000 0.469 22 L N 0.651 121.896 121.223 0.036 0.000 2.046 22 L HA -0.185 4.276 4.340 0.203 0.000 0.208 22 L C 2.214 179.199 176.870 0.192 0.000 1.077 22 L CA 1.374 56.251 54.840 0.062 0.000 0.747 22 L CB -0.304 41.735 42.059 -0.034 0.000 0.896 22 L HN -0.036 nan 8.230 nan 0.000 0.432 23 A N -0.020 122.959 122.820 0.265 0.000 1.858 23 A HA -0.252 4.190 4.320 0.203 0.000 0.216 23 A C 2.332 179.949 177.584 0.054 0.000 1.190 23 A CA 2.150 54.289 52.037 0.171 0.000 0.617 23 A CB -1.017 17.953 19.000 -0.050 0.000 0.827 23 A HN 0.526 nan 8.150 nan 0.000 0.443 24 E N -0.387 119.837 120.200 0.040 0.000 2.118 24 E HA -0.010 4.461 4.350 0.203 0.000 0.195 24 E C 2.236 178.859 176.600 0.039 0.000 0.992 24 E CA 2.119 58.533 56.400 0.023 0.000 0.804 24 E CB -1.105 28.607 29.700 0.020 0.000 0.741 24 E HN 1.021 nan 8.360 nan 0.000 0.458 25 A N -0.066 122.791 122.820 0.062 0.000 1.929 25 A HA 0.083 4.525 4.320 0.203 0.000 0.216 25 A C 2.325 179.953 177.584 0.075 0.000 1.176 25 A CA 1.531 53.610 52.037 0.071 0.000 0.628 25 A CB -0.046 19.009 19.000 0.092 0.000 0.816 25 A HN 0.312 nan 8.150 nan 0.000 0.444 26 R N -0.886 119.668 120.500 0.090 0.000 2.359 26 R HA 0.261 4.722 4.340 0.203 0.000 0.231 26 R C 0.900 177.233 176.300 0.055 0.000 0.913 26 R CA 0.617 56.770 56.100 0.088 0.000 1.075 26 R CB -0.178 30.201 30.300 0.132 0.000 1.087 26 R HN 0.552 nan 8.270 nan 0.000 0.515 27 G N 0.737 109.556 108.800 0.032 0.000 2.395 27 G HA2 -0.346 3.736 3.960 0.203 0.000 0.292 27 G HA3 -0.346 3.736 3.960 0.203 0.000 0.292 27 G C 0.114 175.001 174.900 -0.022 0.000 0.953 27 G CA 0.649 45.750 45.100 0.002 0.000 1.207 27 G HN 0.565 nan 8.290 nan 0.000 0.503 32 K N -0.168 119.985 120.400 -0.412 0.000 2.404 32 K HA 0.168 4.610 4.320 0.203 0.000 0.194 32 K C 0.065 176.522 176.600 -0.237 0.000 1.023 32 K CA 0.570 56.668 56.287 -0.315 0.000 1.094 32 K CB -0.125 32.190 32.500 -0.309 0.000 0.841 32 K HN 0.370 nan 8.250 nan 0.000 0.523 33 F N 0.834 120.740 119.950 -0.073 0.000 2.335 33 F HA 0.141 4.790 4.527 0.204 0.000 0.296 33 F C 2.360 178.116 175.800 -0.072 0.000 1.091 33 F CA 0.237 58.183 58.000 -0.090 0.000 1.399 33 F CB -0.568 38.379 39.000 -0.087 0.000 1.067 33 F HN -0.017 nan 8.300 nan 0.000 0.520 34 S N -0.011 115.742 115.700 0.087 0.000 2.406 34 S HA -0.112 4.479 4.470 0.203 0.000 0.228 34 S C 2.401 177.013 174.600 0.019 0.000 1.020 34 S CA 1.528 59.754 58.200 0.043 0.000 0.965 34 S CB -0.291 62.919 63.200 0.016 0.000 0.798 34 S HN 0.452 nan 8.310 nan 0.000 0.488 35 K N 1.079 121.477 120.400 -0.003 0.000 2.078 35 K HA 0.320 4.762 4.320 0.203 0.000 0.203 35 K C 2.186 178.786 176.600 -0.001 0.000 1.043 35 K CA 1.014 57.296 56.287 -0.008 0.000 0.960 35 K CB -1.624 30.859 32.500 -0.028 0.000 0.761 35 K HN 0.366 nan 8.250 nan 0.000 0.448 36 G N 1.356 110.149 108.800 -0.013 0.000 2.666 36 G HA2 -0.157 3.925 3.960 0.203 0.000 0.215 36 G HA3 -0.157 3.925 3.960 0.203 0.000 0.215 36 G C 1.690 176.562 174.900 -0.047 0.000 1.294 36 G CA 1.241 46.323 45.100 -0.030 0.000 0.811 36 G HN 0.360 nan 8.290 nan 0.000 0.594 37 L N -0.001 121.175 121.223 -0.078 0.000 2.291 37 L HA 0.266 4.728 4.340 0.203 0.000 0.214 37 L C 0.729 177.647 176.870 0.079 0.000 1.120 37 L CA 0.002 54.767 54.840 -0.125 0.000 0.799 37 L CB -0.488 41.442 42.059 -0.214 0.000 0.925 37 L HN 0.199 nan 8.230 nan 0.000 0.446 38 L N 0.811 122.069 121.223 0.058 0.000 3.632 38 L HA -0.202 4.259 4.340 0.203 0.000 0.510 38 L C -0.899 176.001 176.870 0.049 0.000 1.299 38 L CA -0.038 54.836 54.840 0.057 0.000 0.829 38 L CB -1.174 40.924 42.059 0.066 0.000 1.559 38 L HN 0.140 nan 8.230 nan 0.000 0.857 39 L N 0.537 121.785 121.223 0.043 0.000 2.409 39 L HA 0.520 4.982 4.340 0.203 0.000 0.272 39 L C 0.845 177.729 176.870 0.023 0.000 0.980 39 L CA 0.059 54.913 54.840 0.022 0.000 0.826 39 L CB 1.616 43.671 42.059 -0.007 0.000 1.268 39 L HN 0.049 nan 8.230 nan 0.000 0.407 40 N N 2.459 121.164 118.700 0.009 0.000 2.432 40 N HA 0.386 5.247 4.740 0.203 0.000 0.174 40 N C -0.085 175.417 175.510 -0.012 0.000 1.037 40 N CA 0.735 53.790 53.050 0.008 0.000 0.892 40 N CB 0.676 39.167 38.487 0.006 0.000 1.049 40 N HN 0.595 nan 8.380 nan 0.000 0.442 41 A N 0.051 122.851 122.820 -0.033 0.000 2.612 41 A HA 0.677 5.119 4.320 0.203 0.000 0.293 41 A C -1.831 175.707 177.584 -0.075 0.000 1.075 41 A CA -0.729 51.273 52.037 -0.059 0.000 0.680 41 A CB 0.801 19.777 19.000 -0.041 0.000 1.279 41 A HN 0.070 nan 8.150 nan 0.000 0.411 42 L N -1.104 120.048 121.223 -0.117 0.000 2.388 42 L HA 0.834 5.296 4.340 0.203 0.000 0.264 42 L C 0.040 176.828 176.870 -0.136 0.000 0.998 42 L CA -0.727 54.038 54.840 -0.125 0.000 0.817 42 L CB 1.946 43.904 42.059 -0.168 0.000 1.338 42 L HN 0.391 nan 8.230 nan 0.000 0.414 43 S N 2.519 118.162 115.700 -0.095 0.000 2.528 43 S HA 0.642 5.233 4.470 0.203 0.000 0.277 43 S C -0.162 174.330 174.600 -0.180 0.000 1.297 43 S CA -0.238 57.914 58.200 -0.080 0.000 1.052 43 S CB 0.184 63.375 63.200 -0.015 0.000 0.917 43 S HN 0.350 nan 8.310 nan 0.000 0.492 44 I N 2.552 123.015 120.570 -0.178 0.000 2.509 44 I HA 0.544 4.836 4.170 0.203 0.000 0.293 44 I C 0.179 176.242 176.117 -0.091 0.000 1.020 44 I CA -0.928 60.138 61.300 -0.390 0.000 1.088 44 I CB 1.417 39.189 38.000 -0.380 0.000 1.267 44 I HN 0.615 nan 8.210 nan 0.000 0.430 45 A N 8.499 131.331 122.820 0.020 0.000 2.330 45 A HA 0.888 5.329 4.320 0.203 0.000 0.327 45 A C -2.536 175.042 177.584 -0.010 0.000 1.155 45 A CA -1.350 50.743 52.037 0.094 0.000 0.803 45 A CB 1.123 20.214 19.000 0.152 0.000 1.208 45 A HN 0.461 nan 8.150 nan 0.000 0.477 46 P HA 0.287 nan 4.420 nan 0.000 0.282 46 P C 0.610 177.691 177.300 -0.365 0.000 1.287 46 P CA -0.459 62.359 63.100 -0.470 0.000 0.792 46 P CB 0.541 31.857 31.700 -0.641 0.000 1.163 47 I N -2.175 118.107 120.570 -0.480 0.000 2.830 47 I HA -0.049 4.242 4.170 0.203 0.000 0.263 47 I C 1.579 177.432 176.117 -0.440 0.000 1.230 47 I CA 1.620 62.688 61.300 -0.387 0.000 1.480 47 I CB -2.452 35.337 38.000 -0.351 0.000 1.095 47 I HN 0.269 nan 8.210 nan 0.000 0.455 48 T N -2.967 111.367 114.554 -0.367 0.000 3.148 48 T HA 0.086 4.558 4.350 0.203 0.000 0.253 48 T C 0.470 175.117 174.700 -0.088 0.000 1.134 48 T CA 0.146 62.087 62.100 -0.264 0.000 1.051 48 T CB -0.538 68.292 68.868 -0.063 0.000 0.959 48 T HN 0.327 nan 8.240 nan 0.000 0.525 49 D N 2.466 122.820 120.400 -0.076 0.000 2.420 49 D HA 0.327 5.088 4.640 0.203 0.000 0.255 49 D C -0.961 175.325 176.300 -0.024 0.000 1.185 49 D CA -0.583 53.412 54.000 -0.008 0.000 0.904 49 D CB 1.170 41.983 40.800 0.022 0.000 1.102 49 D HN 0.443 nan 8.370 nan 0.000 0.534 50 D N 0.282 120.678 120.400 -0.006 0.000 2.666 50 D HA 0.120 4.881 4.640 0.203 0.000 0.252 50 D C 1.647 177.939 176.300 -0.013 0.000 1.143 50 D CA -0.506 53.487 54.000 -0.012 0.000 1.096 50 D CB 0.210 41.008 40.800 -0.004 0.000 1.260 50 D HN 0.077 nan 8.370 nan 0.000 0.633 51 V N -1.315 118.594 119.914 -0.009 0.000 2.332 51 V HA -0.197 4.045 4.120 0.203 0.000 0.248 51 V C 2.185 178.238 176.094 -0.068 0.000 1.055 51 V CA 1.752 64.042 62.300 -0.017 0.000 1.038 51 V CB -1.221 30.607 31.823 0.009 0.000 0.651 51 V HN 0.426 nan 8.190 nan 0.000 0.450 52 V N 2.154 121.998 119.914 -0.117 0.000 2.287 52 V HA -0.251 3.991 4.120 0.203 0.000 0.248 52 V C 3.044 178.962 176.094 -0.294 0.000 1.053 52 V CA 2.904 65.043 62.300 -0.268 0.000 1.027 52 V CB -1.349 30.142 31.823 -0.553 0.000 0.646 52 V HN 0.857 nan 8.190 nan 0.000 0.447 53 T N -1.805 112.631 114.554 -0.197 0.000 2.896 53 T HA -0.022 4.449 4.350 0.203 0.000 0.263 53 T C 1.887 176.565 174.700 -0.037 0.000 1.050 53 T CA 1.046 63.092 62.100 -0.089 0.000 1.140 53 T CB -0.411 68.497 68.868 0.067 0.000 0.877 53 T HN 0.332 nan 8.240 nan 0.000 0.457 54 L N 1.245 122.439 121.223 -0.048 0.000 2.046 54 L HA 0.009 4.470 4.340 0.203 0.000 0.208 54 L C 3.340 180.163 176.870 -0.078 0.000 1.077 54 L CA 1.257 56.060 54.840 -0.061 0.000 0.747 54 L CB -0.866 41.155 42.059 -0.065 0.000 0.896 54 L HN 0.370 nan 8.230 nan 0.000 0.432 55 A N 0.250 123.015 122.820 -0.092 0.000 1.859 55 A HA -0.266 4.175 4.320 0.203 0.000 0.217 55 A C 2.559 180.068 177.584 -0.126 0.000 1.198 55 A CA 2.165 54.140 52.037 -0.104 0.000 0.629 55 A CB -1.008 17.921 19.000 -0.118 0.000 0.830 55 A HN 0.406 nan 8.150 nan 0.000 0.446 56 A N -0.635 122.060 122.820 -0.208 0.000 1.892 56 A HA 0.048 4.490 4.320 0.203 0.000 0.218 56 A C 2.524 180.101 177.584 -0.012 0.000 1.188 56 A CA 2.295 54.148 52.037 -0.306 0.000 0.631 56 A CB -1.665 16.801 19.000 -0.890 0.000 0.822 56 A HN 0.954 nan 8.150 nan 0.000 0.447 57 G N 0.140 109.025 108.800 0.141 0.000 2.599 57 G HA2 -0.365 3.717 3.960 0.203 0.000 0.219 57 G HA3 -0.365 3.717 3.960 0.203 0.000 0.219 57 G C 2.029 176.956 174.900 0.045 0.000 1.193 57 G CA 2.497 47.692 45.100 0.160 0.000 0.778 57 G HN 1.028 nan 8.290 nan 0.000 0.589 58 S N 0.992 116.678 115.700 -0.024 0.000 2.402 58 S HA 0.231 4.823 4.470 0.203 0.000 0.229 58 S C 2.576 177.176 174.600 0.001 0.000 1.021 58 S CA 1.492 59.673 58.200 -0.031 0.000 0.974 58 S CB -0.383 62.793 63.200 -0.040 0.000 0.800 58 S HN 0.709 nan 8.310 nan 0.000 0.484 59 A N 2.565 125.378 122.820 -0.011 0.000 1.898 59 A HA -0.046 4.396 4.320 0.203 0.000 0.216 59 A C 2.095 179.691 177.584 0.020 0.000 1.181 59 A CA 1.622 53.651 52.037 -0.014 0.000 0.620 59 A CB -1.262 17.704 19.000 -0.057 0.000 0.819 59 A HN 0.593 nan 8.150 nan 0.000 0.442 60 N N 0.131 118.874 118.700 0.073 0.000 2.272 60 N HA -0.169 4.692 4.740 0.203 0.000 0.185 60 N C 1.559 177.096 175.510 0.045 0.000 1.014 60 N CA 1.499 54.611 53.050 0.103 0.000 0.870 60 N CB -0.162 38.454 38.487 0.216 0.000 0.975 60 N HN 0.451 nan 8.380 nan 0.000 0.433 61 E N -0.208 120.011 120.200 0.031 0.000 2.160 61 E HA -0.155 4.317 4.350 0.203 0.000 0.195 61 E C 1.710 178.323 176.600 0.022 0.000 0.991 61 E CA 1.385 57.798 56.400 0.021 0.000 0.810 61 E CB -0.040 29.676 29.700 0.026 0.000 0.742 61 E HN 0.773 nan 8.360 nan 0.000 0.466 62 I N -3.302 117.281 120.570 0.021 0.000 4.403 62 I HA 0.144 4.436 4.170 0.203 0.000 0.331 62 I C 0.232 176.355 176.117 0.011 0.000 1.327 62 I CA -0.434 60.877 61.300 0.019 0.000 1.175 62 I CB 0.410 38.424 38.000 0.022 0.000 1.165 62 I HN -0.189 nan 8.210 nan 0.000 0.413 63 L N 3.007 124.234 121.223 0.007 0.000 2.350 63 L HA 0.472 4.934 4.340 0.203 0.000 0.275 63 L C 0.698 177.568 176.870 0.001 0.000 1.099 63 L CA 0.131 54.970 54.840 -0.001 0.000 0.808 63 L CB 1.300 43.352 42.059 -0.011 0.000 1.149 63 L HN 0.389 nan 8.230 nan 0.000 0.442 64 T N -0.705 113.848 114.554 -0.001 0.000 2.948 64 T HA 0.621 5.093 4.350 0.203 0.000 0.285 64 T C 1.201 175.898 174.700 -0.004 0.000 1.019 64 T CA -0.188 61.912 62.100 -0.000 0.000 1.013 64 T CB 1.221 70.090 68.868 0.002 0.000 1.117 64 T HN 0.562 nan 8.240 nan 0.000 0.533 65 A N 0.125 122.943 122.820 -0.003 0.000 1.917 65 A HA -0.158 4.283 4.320 0.203 0.000 0.219 65 A C 2.250 179.832 177.584 -0.003 0.000 1.182 65 A CA 2.206 54.240 52.037 -0.004 0.000 0.633 65 A CB -1.253 17.746 19.000 -0.001 0.000 0.819 65 A HN 1.034 nan 8.150 nan 0.000 0.448 66 E N -0.361 119.840 120.200 0.001 0.000 2.051 66 E HA -0.251 4.220 4.350 0.203 0.000 0.192 66 E C 1.444 178.045 176.600 0.002 0.000 0.991 66 E CA 1.343 57.745 56.400 0.004 0.000 0.799 66 E CB -0.210 29.493 29.700 0.006 0.000 0.748 66 E HN 0.558 nan 8.360 nan 0.000 0.449 67 D N 0.733 121.133 120.400 -0.001 0.000 2.133 67 D HA -0.205 4.556 4.640 0.203 0.000 0.192 67 D C 1.855 178.147 176.300 -0.013 0.000 1.001 67 D CA 1.415 55.411 54.000 -0.006 0.000 0.844 67 D CB -0.199 40.595 40.800 -0.011 0.000 0.944 67 D HN 0.214 nan 8.370 nan 0.000 0.447 68 K N 0.278 120.666 120.400 -0.021 0.000 2.209 68 K HA -0.104 4.337 4.320 0.203 0.000 0.204 68 K C 2.277 178.864 176.600 -0.022 0.000 1.048 68 K CA 1.451 57.716 56.287 -0.037 0.000 0.940 68 K CB -0.009 32.462 32.500 -0.048 0.000 0.729 68 K HN 0.293 nan 8.250 nan 0.000 0.451 69 E N 1.668 121.866 120.200 -0.003 0.000 2.230 69 E HA -0.071 4.401 4.350 0.203 0.000 0.192 69 E C 1.518 178.135 176.600 0.027 0.000 0.987 69 E CA 0.754 57.163 56.400 0.015 0.000 0.841 69 E CB -0.211 29.499 29.700 0.017 0.000 0.783 69 E HN 0.294 nan 8.360 nan 0.000 0.481 70 K N -0.811 119.601 120.400 0.020 0.000 2.352 70 K HA 0.300 4.742 4.320 0.203 0.000 0.194 70 K C 0.387 177.007 176.600 0.034 0.000 1.038 70 K CA -0.245 56.059 56.287 0.029 0.000 1.023 70 K CB 0.595 33.110 32.500 0.025 0.000 0.840 70 K HN 0.308 nan 8.250 nan 0.000 0.519 71 I N 3.659 124.239 120.570 0.017 0.000 2.587 71 I HA -0.095 4.197 4.170 0.203 0.000 0.284 71 I C 0.478 176.612 176.117 0.030 0.000 1.134 71 I CA 0.300 61.605 61.300 0.007 0.000 1.410 71 I CB 0.470 38.454 38.000 -0.026 0.000 1.392 71 I HN 0.180 nan 8.210 nan 0.000 0.545 72 D N 5.991 126.411 120.400 0.032 0.000 2.513 72 D HA 0.167 4.929 4.640 0.203 0.000 0.222 72 D C -0.097 176.174 176.300 -0.047 0.000 1.210 72 D CA -0.186 53.840 54.000 0.043 0.000 0.825 72 D CB 0.525 41.382 40.800 0.095 0.000 1.037 72 D HN 0.422 nan 8.370 nan 0.000 0.506 73 M N 0.852 120.367 119.600 -0.142 0.000 2.277 73 M HA 0.425 5.027 4.480 0.203 0.000 0.282 73 M C -2.352 173.794 176.300 -0.256 0.000 1.074 73 M CA -0.586 54.561 55.300 -0.255 0.000 0.954 73 M CB 2.564 34.856 32.600 -0.514 0.000 1.672 73 M HN -0.231 nan 8.290 nan 0.000 0.471 74 V N 6.550 126.287 119.914 -0.295 0.000 2.409 74 V HA 0.539 4.780 4.120 0.203 0.000 0.290 74 V C -0.618 175.168 176.094 -0.513 0.000 1.017 74 V CA -0.420 61.702 62.300 -0.297 0.000 0.841 74 V CB 1.533 33.256 31.823 -0.167 0.000 1.003 74 V HN 0.773 nan 8.190 nan 0.000 0.426 75 I N 5.354 125.616 120.570 -0.513 0.000 2.441 75 I HA 0.465 4.757 4.170 0.203 0.000 0.295 75 I C -0.542 175.361 176.117 -0.356 0.000 0.994 75 I CA -0.635 60.281 61.300 -0.640 0.000 1.144 75 I CB 2.134 39.810 38.000 -0.541 0.000 1.314 75 I HN 0.350 nan 8.210 nan 0.000 0.445 76 L N 6.218 127.265 121.223 -0.294 0.000 2.295 76 L HA 0.620 5.081 4.340 0.203 0.000 0.281 76 L C -0.144 176.669 176.870 -0.095 0.000 1.018 76 L CA -0.408 54.336 54.840 -0.160 0.000 0.841 76 L CB 1.195 43.180 42.059 -0.123 0.000 1.218 76 L HN 0.758 nan 8.230 nan 0.000 0.424 77 A N 3.815 126.588 122.820 -0.079 0.000 2.309 77 A HA 0.624 5.065 4.320 0.203 0.000 0.290 77 A C -0.097 177.492 177.584 0.007 0.000 1.206 77 A CA -0.158 51.857 52.037 -0.036 0.000 0.850 77 A CB 0.865 19.832 19.000 -0.054 0.000 1.118 77 A HN 0.706 nan 8.150 nan 0.000 0.523 78 T N 0.885 115.454 114.554 0.026 0.000 2.886 78 T HA 0.417 4.889 4.350 0.203 0.000 0.330 78 T C -0.197 174.530 174.700 0.045 0.000 1.488 78 T CA -0.013 62.121 62.100 0.057 0.000 1.054 78 T CB 1.137 70.032 68.868 0.045 0.000 1.348 78 T HN 0.740 nan 8.240 nan 0.000 0.489 79 E N 1.513 121.748 120.200 0.059 0.000 2.558 79 E HA 0.458 4.929 4.350 0.203 0.000 0.205 79 E C 0.072 176.686 176.600 0.024 0.000 1.006 79 E CA -0.602 55.797 56.400 -0.002 0.000 0.961 79 E CB 0.591 30.217 29.700 -0.123 0.000 1.044 79 E HN 0.284 nan 8.360 nan 0.000 0.465 86 K N 2.578 122.985 120.400 0.012 0.000 2.379 86 K HA 0.606 5.048 4.320 0.203 0.000 0.284 86 K C 0.112 176.706 176.600 -0.009 0.000 1.044 86 K CA 0.388 56.661 56.287 -0.023 0.000 0.974 86 K CB 0.783 33.250 32.500 -0.055 0.000 0.962 86 K HN 0.560 nan 8.250 nan 0.000 0.474 87 A N 3.770 126.569 122.820 -0.034 0.000 2.492 87 A HA 0.177 4.618 4.320 0.203 0.000 0.254 87 A C 1.338 178.903 177.584 -0.031 0.000 1.091 87 A CA 0.323 52.352 52.037 -0.013 0.000 0.768 87 A CB 0.424 19.422 19.000 -0.002 0.000 1.028 87 A HN 1.035 nan 8.150 nan 0.000 0.498 88 G N 2.173 111.005 108.800 0.052 0.000 2.562 88 G HA2 -0.142 3.940 3.960 0.203 0.000 0.223 88 G HA3 -0.142 3.940 3.960 0.203 0.000 0.223 88 G C 1.476 176.388 174.900 0.019 0.000 1.102 88 G CA 1.428 46.603 45.100 0.125 0.000 0.742 88 G HN 1.313 nan 8.290 nan 0.000 0.587 89 A N -0.198 122.579 122.820 -0.072 0.000 2.070 89 A HA 0.144 4.586 4.320 0.203 0.000 0.220 89 A C 2.540 180.056 177.584 -0.114 0.000 1.159 89 A CA 1.651 53.614 52.037 -0.123 0.000 0.656 89 A CB -0.271 18.607 19.000 -0.203 0.000 0.800 89 A HN 0.286 nan 8.150 nan 0.000 0.453 90 V N -1.543 118.271 119.914 -0.166 0.000 2.379 90 V HA -0.218 4.023 4.120 0.203 0.000 0.245 90 V C 2.286 178.289 176.094 -0.152 0.000 1.044 90 V CA 1.648 63.825 62.300 -0.204 0.000 1.036 90 V CB -1.006 30.631 31.823 -0.311 0.000 0.664 90 V HN 0.657 nan 8.190 nan 0.000 0.453 91 Y N 0.085 120.337 120.300 -0.080 0.000 2.145 91 Y HA -0.169 4.501 4.550 0.201 0.000 0.286 91 Y C 2.498 178.271 175.900 -0.212 0.000 1.145 91 Y CA 1.462 59.483 58.100 -0.132 0.000 1.148 91 Y CB -1.124 37.185 38.460 -0.253 0.000 0.981 91 Y HN 0.024 nan 8.280 nan 0.000 0.507 92 V N -0.011 119.863 119.914 -0.067 0.000 2.287 92 V HA -0.364 3.878 4.120 0.203 0.000 0.248 92 V C 2.422 178.430 176.094 -0.143 0.000 1.053 92 V CA 2.383 64.572 62.300 -0.184 0.000 1.027 92 V CB -0.901 30.814 31.823 -0.179 0.000 0.646 92 V HN 0.561 nan 8.190 nan 0.000 0.447 93 H N 0.878 119.851 119.070 -0.162 0.000 2.321 93 H HA -0.233 4.444 4.556 0.203 0.000 0.295 93 H C 2.589 177.847 175.328 -0.116 0.000 1.102 93 H CA 2.578 58.543 56.048 -0.140 0.000 1.266 93 H CB -0.082 29.599 29.762 -0.136 0.000 1.363 93 H HN 0.572 nan 8.280 nan 0.000 0.492 94 S N 0.231 115.931 115.700 0.000 0.000 2.357 94 S HA -0.070 4.522 4.470 0.203 0.000 0.221 94 S C 2.597 177.144 174.600 -0.089 0.000 1.031 94 S CA 0.962 59.145 58.200 -0.029 0.000 0.982 94 S CB -0.724 62.515 63.200 0.066 0.000 0.853 94 S HN 0.442 nan 8.310 nan 0.000 0.458 95 L N 0.621 121.765 121.223 -0.132 0.000 2.129 95 L HA -0.050 4.412 4.340 0.203 0.000 0.212 95 L C 2.262 179.018 176.870 -0.190 0.000 1.087 95 L CA 1.259 55.969 54.840 -0.216 0.000 0.757 95 L CB -0.523 41.178 42.059 -0.596 0.000 0.896 95 L HN 0.370 nan 8.230 nan 0.000 0.434 96 L N -0.931 120.159 121.223 -0.222 0.000 2.567 96 L HA 0.194 4.655 4.340 0.203 0.000 0.225 96 L C 1.421 178.216 176.870 -0.125 0.000 1.119 96 L CA 0.390 55.144 54.840 -0.143 0.000 0.871 96 L CB -0.299 41.655 42.059 -0.175 0.000 1.036 96 L HN 0.419 nan 8.230 nan 0.000 0.459 97 G N 1.508 110.206 108.800 -0.170 0.000 2.221 97 G HA2 -0.293 3.789 3.960 0.203 0.000 0.265 97 G HA3 -0.293 3.789 3.960 0.203 0.000 0.265 97 G C 0.250 175.014 174.900 -0.226 0.000 1.041 97 G CA -0.054 44.949 45.100 -0.162 0.000 0.807 97 G HN 0.300 nan 8.290 nan 0.000 0.502 98 I N 0.571 120.899 120.570 -0.404 0.000 2.754 98 I HA 0.212 4.504 4.170 0.203 0.000 0.285 98 I C 1.309 177.238 176.117 -0.314 0.000 1.166 98 I CA -0.389 60.683 61.300 -0.381 0.000 1.417 98 I CB 0.618 38.355 38.000 -0.437 0.000 1.382 98 I HN 0.528 nan 8.210 nan 0.000 0.588 99 Q N 8.354 128.105 119.800 -0.081 0.000 2.386 99 Q HA 0.079 4.540 4.340 0.203 0.000 0.282 99 Q C -2.104 173.965 176.000 0.115 0.000 1.050 99 Q CA -0.785 55.032 55.803 0.023 0.000 0.918 99 Q CB -0.220 28.558 28.738 0.066 0.000 1.266 99 Q HN 0.353 nan 8.270 nan 0.000 0.423 100 P HA -0.117 nan 4.420 nan 0.000 0.220 100 P C -0.356 176.738 177.300 -0.343 0.000 1.152 100 P CA 0.956 63.971 63.100 -0.143 0.000 0.812 100 P CB 0.097 31.567 31.700 -0.383 0.000 0.792 101 F N 1.282 121.260 119.950 0.047 0.000 2.651 101 F HA 0.333 4.981 4.527 0.201 0.000 0.369 101 F C 1.191 176.995 175.800 0.007 0.000 1.187 101 F CA -0.317 57.689 58.000 0.011 0.000 1.335 101 F CB -0.692 38.311 39.000 0.006 0.000 1.707 101 F HN -0.021 nan 8.300 nan 0.000 0.637 102 A N 1.304 124.150 122.820 0.043 0.000 2.454 102 A HA 0.779 5.220 4.320 0.203 0.000 0.302 102 A C -0.288 177.264 177.584 -0.054 0.000 1.079 102 A CA -1.033 51.014 52.037 0.016 0.000 0.731 102 A CB 1.273 20.300 19.000 0.046 0.000 1.299 102 A HN 0.427 nan 8.150 nan 0.000 0.413 103 R N 0.749 121.243 120.500 -0.009 0.000 2.357 103 R HA 0.580 5.041 4.340 0.203 0.000 0.296 103 R C -0.812 175.483 176.300 -0.009 0.000 1.052 103 R CA 0.042 56.176 56.100 0.057 0.000 0.988 103 R CB 1.255 31.673 30.300 0.198 0.000 1.025 103 R HN 0.646 nan 8.270 nan 0.000 0.469 104 S N 3.667 119.365 115.700 -0.002 0.000 2.594 104 S HA 0.665 5.257 4.470 0.203 0.000 0.296 104 S C -1.131 173.467 174.600 -0.002 0.000 1.124 104 S CA -0.805 57.303 58.200 -0.153 0.000 1.011 104 S CB 0.869 63.952 63.200 -0.195 0.000 1.016 104 S HN 0.535 nan 8.310 nan 0.000 0.485 105 F N -0.645 119.261 119.950 -0.074 0.000 2.858 105 F HA 0.627 5.157 4.527 0.006 0.000 0.319 105 F C -0.871 174.905 175.800 -0.039 0.000 1.166 105 F CA -1.243 56.726 58.000 -0.051 0.000 0.899 105 F CB 0.774 39.761 39.000 -0.023 0.000 1.332 105 F HN 0.328 nan 8.300 nan 0.000 0.461 106 E N 1.230 121.524 120.200 0.157 0.000 2.214 106 E HA 0.634 5.105 4.350 0.203 0.000 0.274 106 E C -1.241 175.496 176.600 0.229 0.000 0.977 106 E CA -1.045 55.409 56.400 0.091 0.000 0.827 106 E CB 2.054 31.791 29.700 0.062 0.000 1.130 106 E HN 0.559 nan 8.360 nan 0.000 0.394 107 M N 2.212 121.887 119.600 0.126 0.000 2.393 107 M HA 0.381 4.982 4.480 0.203 0.000 0.316 107 M C -0.567 175.768 176.300 0.058 0.000 1.087 107 M CA -0.614 54.763 55.300 0.127 0.000 0.937 107 M CB 2.074 34.757 32.600 0.138 0.000 1.668 107 M HN 0.090 nan 8.290 nan 0.000 0.438 108 K N 2.671 123.105 120.400 0.057 0.000 2.507 108 K HA 0.458 4.899 4.320 0.203 0.000 0.251 108 K C -1.570 175.058 176.600 0.047 0.000 0.943 108 K CA -0.210 56.100 56.287 0.038 0.000 0.794 108 K CB 1.644 34.161 32.500 0.028 0.000 1.188 108 K HN 0.656 nan 8.250 nan 0.000 0.428 109 E N 4.094 124.321 120.200 0.044 0.000 2.595 109 E HA 0.265 4.737 4.350 0.203 0.000 0.377 109 E C -0.420 176.192 176.600 0.019 0.000 1.055 109 E CA 0.484 56.916 56.400 0.054 0.000 0.722 109 E CB -0.219 29.572 29.700 0.152 0.000 1.481 109 E HN 0.878 nan 8.360 nan 0.000 0.392 110 A N 1.283 124.076 122.820 -0.045 0.000 5.476 110 A HA -0.391 4.051 4.320 0.203 0.000 0.327 110 A C 1.718 179.258 177.584 -0.073 0.000 1.778 110 A CA 1.495 53.467 52.037 -0.108 0.000 0.721 110 A CB -1.680 17.243 19.000 -0.127 0.000 1.388 110 A HN 1.017 nan 8.150 nan 0.000 0.397 111 C N -2.143 117.106 119.300 -0.085 0.000 2.539 111 C HA 0.229 4.811 4.460 0.203 0.000 0.268 111 C C 2.192 177.165 174.990 -0.028 0.000 1.395 111 C CA 1.111 60.109 59.018 -0.032 0.000 1.757 111 C CB -1.716 25.917 27.740 -0.179 0.000 1.851 111 C HN 0.686 nan 8.230 nan 0.000 0.545 112 Y N 3.065 123.272 120.300 -0.155 0.000 2.314 112 Y HA -0.149 4.518 4.550 0.196 0.000 0.293 112 Y C 2.523 178.423 175.900 0.000 0.000 1.129 112 Y CA 1.676 59.713 58.100 -0.105 0.000 1.201 112 Y CB -0.440 37.927 38.460 -0.155 0.000 0.999 112 Y HN 0.376 nan 8.280 nan 0.000 0.541 113 S N 0.323 115.886 115.700 -0.229 0.000 2.400 113 S HA -0.254 4.338 4.470 0.203 0.000 0.232 113 S C 2.215 176.645 174.600 -0.284 0.000 1.025 113 S CA 1.015 59.049 58.200 -0.276 0.000 0.993 113 S CB -1.107 62.057 63.200 -0.061 0.000 0.808 113 S HN 0.527 nan 8.310 nan 0.000 0.478 114 A N 1.697 124.417 122.820 -0.166 0.000 2.015 114 A HA -0.007 4.435 4.320 0.203 0.000 0.219 114 A C 2.362 179.804 177.584 -0.238 0.000 1.163 114 A CA 1.825 53.763 52.037 -0.166 0.000 0.646 114 A CB -1.516 17.431 19.000 -0.089 0.000 0.806 114 A HN 0.560 nan 8.150 nan 0.000 0.448 115 T N 0.343 114.762 114.554 -0.225 0.000 2.759 115 T HA -0.062 4.410 4.350 0.203 0.000 0.269 115 T C 2.180 176.653 174.700 -0.378 0.000 1.042 115 T CA 1.563 63.479 62.100 -0.308 0.000 1.140 115 T CB -0.364 68.351 68.868 -0.255 0.000 0.864 115 T HN 0.602 nan 8.240 nan 0.000 0.455 116 A N 1.332 123.884 122.820 -0.446 0.000 1.898 116 A HA 0.263 4.705 4.320 0.203 0.000 0.216 116 A C 2.659 180.208 177.584 -0.058 0.000 1.181 116 A CA 1.617 53.557 52.037 -0.162 0.000 0.620 116 A CB -1.058 17.892 19.000 -0.084 0.000 0.819 116 A HN 0.492 nan 8.150 nan 0.000 0.442 117 A N -0.507 122.254 122.820 -0.099 0.000 1.908 117 A HA -0.078 4.364 4.320 0.203 0.000 0.218 117 A C 2.108 179.635 177.584 -0.094 0.000 1.181 117 A CA 1.807 53.818 52.037 -0.044 0.000 0.627 117 A CB -0.586 18.338 19.000 -0.128 0.000 0.818 117 A HN 0.550 nan 8.150 nan 0.000 0.445 118 L N 0.747 121.852 121.223 -0.197 0.000 2.056 118 L HA -0.151 4.311 4.340 0.203 0.000 0.207 118 L C 2.154 178.947 176.870 -0.128 0.000 1.078 118 L CA 2.228 56.936 54.840 -0.220 0.000 0.749 118 L CB -0.879 40.977 42.059 -0.338 0.000 0.901 118 L HN 0.579 nan 8.230 nan 0.000 0.433 119 N N -1.371 117.263 118.700 -0.110 0.000 2.084 119 N HA -0.291 4.570 4.740 0.203 0.000 0.190 119 N C 2.090 177.669 175.510 0.116 0.000 1.030 119 N CA 1.534 54.574 53.050 -0.017 0.000 0.849 119 N CB -0.290 38.187 38.487 -0.016 0.000 1.012 119 N HN 0.415 nan 8.380 nan 0.000 0.423 120 Y N 1.943 122.240 120.300 -0.004 0.000 2.128 120 Y HA -0.130 4.520 4.550 0.165 0.000 0.284 120 Y C 2.449 178.389 175.900 0.067 0.000 1.154 120 Y CA 1.415 59.543 58.100 0.047 0.000 1.149 120 Y CB -1.101 37.404 38.460 0.075 0.000 0.976 120 Y HN 0.162 nan 8.280 nan 0.000 0.505 121 A N 0.499 123.316 122.820 -0.005 0.000 1.917 121 A HA -0.274 4.168 4.320 0.203 0.000 0.219 121 A C 2.448 180.049 177.584 0.030 0.000 1.182 121 A CA 2.209 54.186 52.037 -0.100 0.000 0.633 121 A CB -0.865 18.057 19.000 -0.129 0.000 0.819 121 A HN 0.519 nan 8.150 nan 0.000 0.448 122 K N -0.411 120.010 120.400 0.034 0.000 2.026 122 K HA -0.078 4.364 4.320 0.203 0.000 0.208 122 K C 1.928 178.578 176.600 0.084 0.000 1.048 122 K CA 1.494 57.808 56.287 0.045 0.000 0.929 122 K CB -0.294 32.217 32.500 0.018 0.000 0.713 122 K HN 0.497 nan 8.250 nan 0.000 0.439 123 L N -0.204 121.099 121.223 0.132 0.000 2.109 123 L HA -0.157 4.304 4.340 0.203 0.000 0.207 123 L C 2.622 179.584 176.870 0.153 0.000 1.086 123 L CA 1.416 56.337 54.840 0.136 0.000 0.760 123 L CB -0.555 41.618 42.059 0.189 0.000 0.910 123 L HN 0.411 nan 8.230 nan 0.000 0.437 124 H N -0.353 118.783 119.070 0.109 0.000 2.321 124 H HA -0.140 4.543 4.556 0.211 0.000 0.300 124 H C 2.095 177.485 175.328 0.104 0.000 1.087 124 H CA 1.920 58.041 56.048 0.123 0.000 1.319 124 H CB 0.045 29.798 29.762 -0.015 0.000 1.379 124 H HN -0.015 nan 8.280 nan 0.000 0.501 125 V N 1.044 121.027 119.914 0.115 0.000 2.427 125 V HA -0.197 4.045 4.120 0.203 0.000 0.248 125 V C 2.304 178.385 176.094 -0.021 0.000 1.051 125 V CA 1.989 64.314 62.300 0.041 0.000 1.048 125 V CB -0.432 31.434 31.823 0.071 0.000 0.666 125 V HN 0.520 nan 8.190 nan 0.000 0.456 126 E N 0.146 120.339 120.200 -0.012 0.000 2.086 126 E HA -0.327 4.144 4.350 0.203 0.000 0.200 126 E C 2.258 178.790 176.600 -0.112 0.000 1.012 126 E CA 1.794 58.171 56.400 -0.038 0.000 0.812 126 E CB -0.118 29.572 29.700 -0.016 0.000 0.743 126 E HN 0.373 nan 8.360 nan 0.000 0.453 127 K N 0.185 120.465 120.400 -0.200 0.000 2.167 127 K HA -0.056 4.385 4.320 0.203 0.000 0.203 127 K C 0.311 176.521 176.600 -0.650 0.000 1.052 127 K CA 1.038 57.074 56.287 -0.419 0.000 0.956 127 K CB 0.223 32.439 32.500 -0.474 0.000 0.735 127 K HN 0.121 nan 8.250 nan 0.000 0.451 128 H N 0.090 119.053 119.070 -0.177 0.000 2.541 128 H HA 0.223 4.899 4.556 0.200 0.000 0.246 128 H C -2.194 173.065 175.328 -0.115 0.000 1.341 128 H CA -1.869 54.078 56.048 -0.169 0.000 1.469 128 H CB 1.421 31.012 29.762 -0.285 0.000 1.472 128 H HN 0.137 nan 8.280 nan 0.000 0.503 129 P HA -0.033 nan 4.420 nan 0.000 0.245 129 P C 0.791 178.104 177.300 0.021 0.000 1.212 129 P CA 0.645 63.746 63.100 0.001 0.000 0.774 129 P CB 0.445 32.139 31.700 -0.010 0.000 0.999 130 D N -0.049 120.371 120.400 0.033 0.000 2.339 130 D HA -0.009 4.752 4.640 0.203 0.000 0.217 130 D C 0.612 176.936 176.300 0.041 0.000 1.050 130 D CA 0.334 54.353 54.000 0.032 0.000 0.856 130 D CB 0.189 41.007 40.800 0.029 0.000 0.922 130 D HN 0.122 nan 8.370 nan 0.000 0.518 131 T N -2.791 111.796 114.554 0.056 0.000 2.936 131 T HA 0.673 5.145 4.350 0.203 0.000 0.282 131 T C 0.107 174.857 174.700 0.084 0.000 1.003 131 T CA -0.958 61.191 62.100 0.081 0.000 1.005 131 T CB 2.030 70.983 68.868 0.142 0.000 1.097 131 T HN -0.086 nan 8.240 nan 0.000 0.532 132 R N -0.371 120.177 120.500 0.079 0.000 2.867 132 R HA 0.802 5.263 4.340 0.203 0.000 0.268 132 R C -1.564 174.747 176.300 0.019 0.000 1.014 132 R CA -1.061 55.066 56.100 0.046 0.000 0.946 132 R CB 2.493 32.802 30.300 0.016 0.000 1.208 132 R HN 0.502 nan 8.270 nan 0.000 0.477 133 V N 1.783 121.679 119.914 -0.029 0.000 2.841 133 V HA 0.409 4.651 4.120 0.203 0.000 0.310 133 V C -1.398 174.626 176.094 -0.117 0.000 1.090 133 V CA -0.912 61.321 62.300 -0.112 0.000 0.930 133 V CB 2.294 34.016 31.823 -0.169 0.000 1.014 133 V HN 0.493 nan 8.190 nan 0.000 0.425 134 L N 4.779 125.912 121.223 -0.150 0.000 2.298 134 L HA 0.716 5.178 4.340 0.203 0.000 0.284 134 L C -0.689 176.066 176.870 -0.191 0.000 1.013 134 L CA -0.030 54.723 54.840 -0.144 0.000 0.824 134 L CB 1.610 43.593 42.059 -0.126 0.000 1.221 134 L HN 0.459 nan 8.230 nan 0.000 0.418 135 V N 6.715 126.518 119.914 -0.186 0.000 2.370 135 V HA 0.444 4.686 4.120 0.203 0.000 0.279 135 V C -0.019 175.964 176.094 -0.184 0.000 1.029 135 V CA -0.438 61.733 62.300 -0.215 0.000 0.870 135 V CB 1.338 33.014 31.823 -0.245 0.000 0.984 135 V HN 0.600 nan 8.190 nan 0.000 0.451 136 L N 4.380 125.500 121.223 -0.172 0.000 2.329 136 L HA 0.876 5.338 4.340 0.203 0.000 0.279 136 L C 0.151 176.964 176.870 -0.096 0.000 1.014 136 L CA -0.548 54.220 54.840 -0.121 0.000 0.814 136 L CB 1.810 43.799 42.059 -0.116 0.000 1.257 136 L HN 0.668 nan 8.230 nan 0.000 0.424 137 A N 2.037 124.833 122.820 -0.040 0.000 2.483 137 A HA 0.649 5.090 4.320 0.203 0.000 0.308 137 A C -0.560 177.074 177.584 0.084 0.000 1.291 137 A CA -0.359 51.692 52.037 0.023 0.000 0.774 137 A CB 1.297 20.337 19.000 0.066 0.000 1.134 137 A HN 0.513 nan 8.150 nan 0.000 0.471 138 S N 2.117 117.857 115.700 0.066 0.000 2.594 138 S HA 0.726 5.317 4.470 0.203 0.000 0.296 138 S C -1.525 173.133 174.600 0.097 0.000 1.124 138 S CA -0.463 57.776 58.200 0.065 0.000 1.011 138 S CB 0.989 64.193 63.200 0.006 0.000 1.016 138 S HN 0.685 nan 8.310 nan 0.000 0.485 139 D N 2.518 122.989 120.400 0.117 0.000 2.623 139 D HA 0.410 5.171 4.640 0.203 0.000 0.241 139 D C -1.359 174.999 176.300 0.096 0.000 1.241 139 D CA -0.353 53.740 54.000 0.155 0.000 0.788 139 D CB 1.792 42.768 40.800 0.294 0.000 1.413 139 D HN 0.508 nan 8.370 nan 0.000 0.429 140 I N 1.398 122.026 120.570 0.097 0.000 2.476 140 I HA 0.362 4.653 4.170 0.203 0.000 0.281 140 I C -0.208 175.928 176.117 0.031 0.000 1.040 140 I CA -0.493 60.847 61.300 0.068 0.000 1.094 140 I CB 1.726 39.764 38.000 0.064 0.000 1.219 140 I HN 0.328 nan 8.210 nan 0.000 0.450 141 A N 6.971 129.726 122.820 -0.108 0.000 2.347 141 A HA 0.517 4.959 4.320 0.203 0.000 0.287 141 A C -0.198 177.475 177.584 0.149 0.000 1.199 141 A CA -0.143 51.776 52.037 -0.197 0.000 0.851 141 A CB 0.297 19.002 19.000 -0.492 0.000 1.118 141 A HN 0.683 nan 8.150 nan 0.000 0.525 142 K N 3.421 123.824 120.400 0.004 0.000 2.601 142 K HA 0.536 4.978 4.320 0.203 0.000 0.249 142 K C -1.827 174.754 176.600 -0.032 0.000 0.966 142 K CA -0.390 55.916 56.287 0.031 0.000 0.827 142 K CB 0.902 33.172 32.500 -0.383 0.000 1.178 142 K HN 0.686 nan 8.250 nan 0.000 0.437 146 G N 3.413 112.257 108.800 0.073 0.000 2.220 146 G HA2 -0.291 3.790 3.960 0.203 0.000 0.269 146 G HA3 -0.291 3.790 3.960 0.203 0.000 0.269 146 G C 0.369 175.302 174.900 0.055 0.000 0.977 146 G CA 0.762 45.896 45.100 0.057 0.000 0.634 146 G HN 0.958 nan 8.290 nan 0.000 0.539 147 T N -1.058 113.537 114.554 0.069 0.000 2.898 147 T HA 0.528 4.999 4.350 0.203 0.000 0.301 147 T C -0.780 173.944 174.700 0.039 0.000 1.049 147 T CA -0.541 61.605 62.100 0.075 0.000 1.095 147 T CB 1.749 70.704 68.868 0.144 0.000 0.976 147 T HN 0.006 nan 8.240 nan 0.000 0.539 148 P HA 0.160 nan 4.420 nan 0.000 0.229 148 P C 1.548 178.750 177.300 -0.163 0.000 1.160 148 P CA 0.405 63.481 63.100 -0.040 0.000 0.777 148 P CB -0.231 31.460 31.700 -0.014 0.000 0.814 149 G N -0.077 108.558 108.800 -0.276 0.000 2.848 149 G HA2 -0.159 3.922 3.960 0.203 0.000 0.208 149 G HA3 -0.159 3.922 3.960 0.203 0.000 0.208 149 G C 1.390 175.971 174.900 -0.531 0.000 1.152 149 G CA -0.019 44.571 45.100 -0.849 0.000 0.789 149 G HN 0.278 nan 8.290 nan 0.000 0.531 150 E N 1.151 121.275 120.200 -0.127 0.000 2.153 150 E HA -0.148 4.324 4.350 0.203 0.000 0.194 150 E C 2.171 178.709 176.600 -0.102 0.000 0.988 150 E CA 1.276 57.710 56.400 0.057 0.000 0.811 150 E CB 0.009 29.786 29.700 0.127 0.000 0.746 150 E HN 0.515 nan 8.360 nan 0.000 0.466 151 S N -0.729 114.788 115.700 -0.305 0.000 2.710 151 S HA 0.009 4.600 4.470 0.203 0.000 0.224 151 S C 0.806 175.206 174.600 -0.334 0.000 0.948 151 S CA 0.363 58.266 58.200 -0.495 0.000 0.949 151 S CB 0.311 62.901 63.200 -1.017 0.000 0.778 151 S HN 0.207 nan 8.310 nan 0.000 0.498 152 T N -1.692 112.743 114.554 -0.199 0.000 3.487 152 T HA 0.374 4.846 4.350 0.203 0.000 0.287 152 T C -0.155 174.596 174.700 0.084 0.000 1.004 152 T CA -0.635 61.427 62.100 -0.062 0.000 0.977 152 T CB 0.002 68.857 68.868 -0.022 0.000 1.180 152 T HN 0.312 nan 8.240 nan 0.000 0.490 153 Q N 0.223 120.079 119.800 0.092 0.000 2.185 153 Q HA 0.784 5.245 4.340 0.203 0.000 0.225 153 Q C 0.121 176.153 176.000 0.054 0.000 0.983 153 Q CA -0.837 55.095 55.803 0.214 0.000 0.950 153 Q CB 1.633 30.571 28.738 0.333 0.000 1.176 153 Q HN 0.669 nan 8.270 nan 0.000 0.510 154 G N -1.089 107.749 108.800 0.064 0.000 2.325 154 G HA2 0.524 4.605 3.960 0.203 0.000 0.297 154 G HA3 0.524 4.605 3.960 0.203 0.000 0.297 154 G C -2.116 172.812 174.900 0.047 0.000 1.448 154 G CA -0.139 44.963 45.100 0.002 0.000 0.838 154 G HN 0.654 nan 8.290 nan 0.000 0.579 155 A N -0.884 121.962 122.820 0.043 0.000 2.513 155 A HA 1.136 5.577 4.320 0.203 0.000 0.296 155 A C 0.019 177.638 177.584 0.058 0.000 1.052 155 A CA 0.487 52.560 52.037 0.060 0.000 0.714 155 A CB 1.485 20.526 19.000 0.068 0.000 1.279 155 A HN 2.681 nan 8.150 nan 0.000 0.397 156 G N -0.429 108.404 108.800 0.056 0.000 2.313 156 G HA2 0.678 4.759 3.960 0.203 0.000 0.296 156 G HA3 0.678 4.759 3.960 0.203 0.000 0.296 156 G C -1.019 173.907 174.900 0.042 0.000 1.356 156 G CA 0.395 45.485 45.100 -0.017 0.000 0.833 156 G HN 2.004 nan 8.290 nan 0.000 0.552 157 S N -0.955 114.719 115.700 -0.044 0.000 2.537 157 S HA 0.713 5.304 4.470 0.203 0.000 0.270 157 S C -1.384 173.322 174.600 0.176 0.000 1.142 157 S CA -0.742 57.502 58.200 0.074 0.000 0.870 157 S CB 1.401 64.588 63.200 -0.023 0.000 1.112 157 S HN 0.748 nan 8.310 nan 0.000 0.466 158 I N 3.049 123.756 120.570 0.230 0.000 2.474 158 I HA 0.653 4.944 4.170 0.203 0.000 0.294 158 I C 0.224 176.389 176.117 0.080 0.000 1.005 158 I CA -0.616 60.834 61.300 0.251 0.000 1.113 158 I CB 1.427 39.578 38.000 0.253 0.000 1.289 158 I HN 0.865 nan 8.210 nan 0.000 0.436 159 A N 7.761 130.615 122.820 0.057 0.000 2.330 159 A HA 0.881 5.322 4.320 0.203 0.000 0.327 159 A C -0.656 176.913 177.584 -0.026 0.000 1.155 159 A CA -0.610 51.418 52.037 -0.015 0.000 0.803 159 A CB 1.375 20.364 19.000 -0.019 0.000 1.208 159 A HN 0.728 nan 8.150 nan 0.000 0.477 160 M N 2.243 121.793 119.600 -0.084 0.000 2.326 160 M HA 0.373 4.975 4.480 0.203 0.000 0.306 160 M C -1.262 174.989 176.300 -0.082 0.000 1.054 160 M CA -0.688 54.561 55.300 -0.084 0.000 0.922 160 M CB 2.021 34.528 32.600 -0.155 0.000 1.632 160 M HN 0.573 nan 8.290 nan 0.000 0.436 161 L N 4.691 125.885 121.223 -0.048 0.000 2.265 161 L HA 0.545 5.007 4.340 0.203 0.000 0.289 161 L C -1.033 175.815 176.870 -0.037 0.000 1.033 161 L CA -0.361 54.453 54.840 -0.043 0.000 0.814 161 L CB 1.169 43.216 42.059 -0.021 0.000 1.203 161 L HN 0.478 nan 8.230 nan 0.000 0.423 162 V N 6.325 126.211 119.914 -0.047 0.000 2.394 162 V HA 0.668 4.910 4.120 0.203 0.000 0.282 162 V C -0.044 176.046 176.094 -0.006 0.000 1.031 162 V CA -0.564 61.717 62.300 -0.032 0.000 0.881 162 V CB 1.129 32.920 31.823 -0.053 0.000 0.982 162 V HN 0.890 nan 8.190 nan 0.000 0.451 163 K N 3.522 123.924 120.400 0.004 0.000 2.617 163 K HA 0.559 5.001 4.320 0.203 0.000 0.293 163 K C -1.234 175.376 176.600 0.016 0.000 1.034 163 K CA -1.309 54.988 56.287 0.017 0.000 0.884 163 K CB 1.867 34.377 32.500 0.017 0.000 1.541 163 K HN 0.511 nan 8.250 nan 0.000 0.409 164 K N 0.151 120.562 120.400 0.018 0.000 2.102 164 K HA 0.210 4.652 4.320 0.203 0.000 0.244 164 K C -0.807 175.803 176.600 0.017 0.000 1.021 164 K CA -0.205 56.091 56.287 0.016 0.000 0.913 164 K CB 0.141 32.650 32.500 0.015 0.000 1.062 164 K HN 0.597 nan 8.250 nan 0.000 0.485 165 D N 0.682 121.093 120.400 0.018 0.000 2.704 165 D HA -0.107 4.654 4.640 0.203 0.000 0.232 165 D C -2.026 174.289 176.300 0.025 0.000 1.183 165 D CA 0.533 54.547 54.000 0.023 0.000 0.647 165 D CB -1.207 39.606 40.800 0.022 0.000 1.013 165 D HN 0.575 nan 8.370 nan 0.000 0.415 166 P HA 0.013 nan 4.420 nan 0.000 0.269 166 P C 0.618 177.941 177.300 0.039 0.000 1.215 166 P CA -0.023 63.092 63.100 0.025 0.000 0.780 166 P CB 0.735 32.444 31.700 0.015 0.000 0.898 167 R N 1.210 121.740 120.500 0.051 0.000 2.334 167 R HA 0.270 4.731 4.340 0.203 0.000 0.216 167 R C 1.559 177.928 176.300 0.116 0.000 0.905 167 R CA 0.290 56.436 56.100 0.076 0.000 1.064 167 R CB -0.015 30.326 30.300 0.068 0.000 1.046 167 R HN 0.494 nan 8.270 nan 0.000 0.508 168 I N -0.965 119.661 120.570 0.094 0.000 3.534 168 I HA 0.123 4.414 4.170 0.203 0.000 0.251 168 I C -0.333 175.795 176.117 0.019 0.000 1.136 168 I CA 0.008 61.374 61.300 0.111 0.000 1.475 168 I CB 0.609 38.670 38.000 0.103 0.000 1.526 168 I HN -0.069 nan 8.210 nan 0.000 0.454 169 L N 1.440 122.664 121.223 0.000 0.000 2.441 169 L HA 0.513 4.975 4.340 0.203 0.000 0.270 169 L C -0.855 175.986 176.870 -0.048 0.000 0.973 169 L CA -0.202 54.613 54.840 -0.041 0.000 0.842 169 L CB 1.621 43.659 42.059 -0.035 0.000 1.239 169 L HN 0.000 nan 8.230 nan 0.000 0.406 170 I N 5.583 126.104 120.570 -0.081 0.000 2.452 170 I HA 0.167 4.459 4.170 0.203 0.000 0.287 170 I C -0.223 175.704 176.117 -0.316 0.000 1.079 170 I CA 0.018 61.235 61.300 -0.138 0.000 1.387 170 I CB 0.509 38.454 38.000 -0.092 0.000 1.404 170 I HN 0.439 nan 8.210 nan 0.000 0.522 171 L N 6.957 128.043 121.223 -0.228 0.000 2.334 171 L HA 0.359 4.820 4.340 0.203 0.000 0.277 171 L C -0.130 176.554 176.870 -0.310 0.000 1.075 171 L CA -0.513 54.196 54.840 -0.219 0.000 0.804 171 L CB 0.655 42.694 42.059 -0.033 0.000 1.174 171 L HN 0.569 nan 8.230 nan 0.000 0.438 172 H N 0.234 119.364 119.070 0.100 0.000 2.496 172 H HA 0.129 4.807 4.556 0.203 0.000 0.342 172 H C -0.045 175.311 175.328 0.047 0.000 1.170 172 H CA -0.769 55.317 56.048 0.064 0.000 1.274 172 H CB 1.428 31.227 29.762 0.061 0.000 1.538 172 H HN 0.528 nan 8.280 nan 0.000 0.542 173 D N 0.916 121.410 120.400 0.158 0.000 2.269 173 D HA -0.070 4.691 4.640 0.203 0.000 0.208 173 D C -0.152 176.146 176.300 -0.003 0.000 0.963 173 D CA 0.940 54.984 54.000 0.074 0.000 0.864 173 D CB 0.003 40.841 40.800 0.063 0.000 0.936 173 D HN 0.503 nan 8.370 nan 0.000 0.505 174 E N 0.469 120.593 120.200 -0.127 0.000 2.070 174 E HA 0.282 4.754 4.350 0.203 0.000 0.282 174 E C 0.145 176.558 176.600 -0.312 0.000 1.104 174 E CA -0.176 55.864 56.400 -0.599 0.000 0.876 174 E CB 0.735 29.712 29.700 -1.205 0.000 1.055 174 E HN 0.063 nan 8.360 nan 0.000 0.401 175 T N 0.222 114.759 114.554 -0.029 0.000 2.906 175 T HA 0.703 5.174 4.350 0.203 0.000 0.295 175 T C -1.047 173.945 174.700 0.487 0.000 1.061 175 T CA -1.066 61.233 62.100 0.332 0.000 1.000 175 T CB 1.084 70.116 68.868 0.274 0.000 1.103 175 T HN 0.204 nan 8.240 nan 0.000 0.486 176 L N 2.004 123.593 121.223 0.610 0.000 2.441 176 L HA 0.836 5.297 4.340 0.203 0.000 0.270 176 L C -0.461 176.640 176.870 0.384 0.000 0.973 176 L CA -0.457 54.698 54.840 0.526 0.000 0.842 176 L CB 1.241 43.690 42.059 0.650 0.000 1.239 176 L HN 1.187 nan 8.230 nan 0.000 0.406 177 A N 4.359 127.337 122.820 0.262 0.000 2.311 177 A HA 0.834 5.275 4.320 0.203 0.000 0.334 177 A C -0.972 176.677 177.584 0.108 0.000 1.139 177 A CA -0.491 51.646 52.037 0.166 0.000 0.830 177 A CB 1.377 20.438 19.000 0.102 0.000 1.234 177 A HN 0.714 nan 8.150 nan 0.000 0.483 178 Q N 0.122 119.952 119.800 0.050 0.000 2.331 178 Q HA 0.549 5.011 4.340 0.203 0.000 0.272 178 Q C -1.540 174.438 176.000 -0.038 0.000 1.062 178 Q CA -0.390 55.436 55.803 0.039 0.000 0.806 178 Q CB 2.140 30.936 28.738 0.097 0.000 1.312 178 Q HN 0.692 nan 8.270 nan 0.000 0.431 179 T N 3.339 117.873 114.554 -0.033 0.000 2.807 179 T HA 0.547 5.019 4.350 0.203 0.000 0.279 179 T C -1.031 173.659 174.700 -0.017 0.000 0.993 179 T CA -0.567 61.498 62.100 -0.059 0.000 0.970 179 T CB 1.032 69.862 68.868 -0.064 0.000 0.950 179 T HN 0.515 nan 8.240 nan 0.000 0.441 180 R N 2.479 122.973 120.500 -0.011 0.000 2.500 180 R HA 0.300 4.762 4.340 0.203 0.000 0.299 180 R C -1.406 174.900 176.300 0.010 0.000 1.038 180 R CA -0.643 55.466 56.100 0.016 0.000 0.903 180 R CB 0.768 31.096 30.300 0.047 0.000 1.177 180 R HN 0.503 nan 8.270 nan 0.000 0.455 181 D N 4.723 125.127 120.400 0.007 0.000 2.382 181 D HA 0.167 4.929 4.640 0.203 0.000 0.259 181 D C -0.303 176.011 176.300 0.024 0.000 1.224 181 D CA 0.462 54.467 54.000 0.007 0.000 0.894 181 D CB 0.386 41.189 40.800 0.005 0.000 1.127 181 D HN 0.492 nan 8.370 nan 0.000 0.487 202 T N 2.249 116.868 114.554 0.107 0.000 2.812 202 T HA -0.004 4.468 4.350 0.203 0.000 0.264 202 T C 1.707 176.461 174.700 0.090 0.000 1.042 202 T CA 1.715 63.861 62.100 0.077 0.000 1.140 202 T CB -0.275 68.631 68.868 0.062 0.000 0.870 202 T HN 0.464 nan 8.240 nan 0.000 0.445 203 K N 0.819 121.269 120.400 0.082 0.000 2.218 203 K HA -0.170 4.272 4.320 0.203 0.000 0.205 203 K C 2.222 178.878 176.600 0.092 0.000 1.046 203 K CA 1.296 57.627 56.287 0.073 0.000 0.933 203 K CB 0.017 32.555 32.500 0.064 0.000 0.728 203 K HN 0.436 nan 8.250 nan 0.000 0.454 204 Q N -0.840 119.036 119.800 0.126 0.000 2.033 204 Q HA -0.176 4.285 4.340 0.203 0.000 0.196 204 Q C 1.988 178.071 176.000 0.139 0.000 0.970 204 Q CA 1.449 57.353 55.803 0.168 0.000 0.828 204 Q CB -0.404 28.476 28.738 0.236 0.000 0.895 204 Q HN 0.416 nan 8.270 nan 0.000 0.440 205 Y N 1.882 122.084 120.300 -0.164 0.000 2.102 205 Y HA -0.303 4.368 4.550 0.201 0.000 0.280 205 Y C 1.933 177.743 175.900 -0.151 0.000 1.178 205 Y CA 1.610 59.403 58.100 -0.511 0.000 1.146 205 Y CB -0.183 37.995 38.460 -0.470 0.000 0.968 205 Y HN 0.008 nan 8.280 nan 0.000 0.504 206 L N -0.356 120.938 121.223 0.119 0.000 2.072 206 L HA -0.164 4.298 4.340 0.203 0.000 0.205 206 L C 2.207 179.057 176.870 -0.033 0.000 1.079 206 L CA 1.732 56.587 54.840 0.024 0.000 0.752 206 L CB -0.601 41.486 42.059 0.048 0.000 0.906 206 L HN 0.230 nan 8.230 nan 0.000 0.436 207 D N -0.422 119.993 120.400 0.025 0.000 2.117 207 D HA -0.195 4.567 4.640 0.203 0.000 0.198 207 D C 2.317 178.647 176.300 0.050 0.000 0.982 207 D CA 1.091 55.111 54.000 0.034 0.000 0.828 207 D CB 0.174 41.009 40.800 0.058 0.000 0.967 207 D HN 0.014 nan 8.370 nan 0.000 0.464 208 M N 0.032 119.696 119.600 0.106 0.000 2.108 208 M HA -0.093 4.508 4.480 0.203 0.000 0.261 208 M C 2.220 178.572 176.300 0.088 0.000 1.066 208 M CA 0.820 56.233 55.300 0.188 0.000 1.107 208 M CB -1.084 31.764 32.600 0.414 0.000 1.356 208 M HN 0.245 nan 8.290 nan 0.000 0.406 209 L N 0.684 121.785 121.223 -0.202 0.000 2.012 209 L HA -0.198 4.264 4.340 0.203 0.000 0.210 209 L C 2.469 179.191 176.870 -0.247 0.000 1.073 209 L CA 2.054 56.467 54.840 -0.712 0.000 0.748 209 L CB -0.804 40.637 42.059 -1.030 0.000 0.891 209 L HN 0.258 nan 8.230 nan 0.000 0.431 210 K N -1.044 119.287 120.400 -0.115 0.000 1.991 210 K HA -0.206 4.235 4.320 0.203 0.000 0.212 210 K C 2.002 178.638 176.600 0.059 0.000 1.049 210 K CA 2.327 58.614 56.287 0.002 0.000 0.932 210 K CB -0.443 32.052 32.500 -0.009 0.000 0.717 210 K HN 0.644 nan 8.250 nan 0.000 0.441 211 T N -1.560 113.025 114.554 0.051 0.000 2.788 211 T HA -0.106 4.366 4.350 0.203 0.000 0.268 211 T C 1.950 176.718 174.700 0.114 0.000 1.044 211 T CA 1.885 64.025 62.100 0.068 0.000 1.139 211 T CB -0.781 68.126 68.868 0.066 0.000 0.867 211 T HN 0.217 nan 8.240 nan 0.000 0.454 212 T N 0.213 114.863 114.554 0.161 0.000 2.770 212 T HA -0.030 4.441 4.350 0.203 0.000 0.263 212 T C 1.458 176.362 174.700 0.340 0.000 1.039 212 T CA 0.937 63.186 62.100 0.248 0.000 1.142 212 T CB -0.614 68.444 68.868 0.317 0.000 0.868 212 T HN 0.602 nan 8.240 nan 0.000 0.435 213 W N 2.054 123.395 121.300 0.067 0.000 2.335 213 W HA -0.191 4.589 4.660 0.201 0.000 0.311 213 W C 2.548 179.161 176.519 0.157 0.000 1.213 213 W CA 0.992 58.397 57.345 0.100 0.000 1.274 213 W CB -0.299 29.139 29.460 -0.037 0.000 1.148 213 W HN 0.302 nan 8.180 nan 0.000 0.498 214 A N 0.771 123.571 122.820 -0.033 0.000 1.873 214 A HA -0.341 4.101 4.320 0.203 0.000 0.218 214 A C 1.719 179.235 177.584 -0.112 0.000 1.193 214 A CA 2.469 54.407 52.037 -0.165 0.000 0.629 214 A CB -1.285 17.670 19.000 -0.074 0.000 0.826 214 A HN 0.417 nan 8.150 nan 0.000 0.447 215 E N -1.431 118.768 120.200 -0.002 0.000 2.153 215 E HA -0.201 4.270 4.350 0.203 0.000 0.194 215 E C 1.731 178.322 176.600 -0.014 0.000 0.988 215 E CA 1.497 57.888 56.400 -0.016 0.000 0.811 215 E CB -0.523 29.195 29.700 0.030 0.000 0.746 215 E HN 0.676 nan 8.360 nan 0.000 0.466 216 Y N 0.951 121.266 120.300 0.025 0.000 2.128 216 Y HA -0.273 4.397 4.550 0.201 0.000 0.284 216 Y C 2.127 178.054 175.900 0.045 0.000 1.154 216 Y CA 2.396 60.595 58.100 0.166 0.000 1.149 216 Y CB -0.061 38.625 38.460 0.377 0.000 0.976 216 Y HN 0.135 nan 8.280 nan 0.000 0.505 217 Q N -0.081 119.669 119.800 -0.083 0.000 2.079 217 Q HA -0.194 4.268 4.340 0.203 0.000 0.200 217 Q C 2.291 178.181 176.000 -0.182 0.000 0.974 217 Q CA 1.589 57.277 55.803 -0.191 0.000 0.840 217 Q CB -0.200 28.267 28.738 -0.450 0.000 0.898 217 Q HN 0.403 nan 8.270 nan 0.000 0.430 218 K N 1.151 121.429 120.400 -0.203 0.000 2.001 218 K HA -0.198 4.243 4.320 0.203 0.000 0.214 218 K C 2.062 178.503 176.600 -0.265 0.000 1.050 218 K CA 1.509 57.681 56.287 -0.192 0.000 0.934 218 K CB 0.035 32.437 32.500 -0.163 0.000 0.718 218 K HN 0.067 nan 8.250 nan 0.000 0.443 219 R N -0.967 119.279 120.500 -0.424 0.000 2.115 219 R HA -0.090 4.371 4.340 0.203 0.000 0.230 219 R C 1.664 177.469 176.300 -0.825 0.000 1.111 219 R CA 1.257 56.937 56.100 -0.701 0.000 0.976 219 R CB -0.069 29.579 30.300 -1.086 0.000 0.870 219 R HN 0.245 nan 8.270 nan 0.000 0.445 220 F N -0.182 119.617 119.950 -0.252 0.000 2.682 220 F HA 0.156 4.804 4.527 0.201 0.000 0.308 220 F C -0.073 175.652 175.800 -0.126 0.000 1.093 220 F CA -0.853 57.017 58.000 -0.217 0.000 1.244 220 F CB 0.065 38.849 39.000 -0.360 0.000 1.052 220 F HN -0.063 nan 8.300 nan 0.000 0.573 221 D N 1.552 121.935 120.400 -0.029 0.000 2.927 221 D HA -0.136 4.625 4.640 0.203 0.000 0.236 221 D C -0.706 175.616 176.300 0.037 0.000 1.163 221 D CA 0.797 54.787 54.000 -0.016 0.000 0.801 221 D CB -0.625 40.159 40.800 -0.027 0.000 0.975 221 D HN 0.209 nan 8.370 nan 0.000 0.413 222 V N -1.616 118.347 119.914 0.082 0.000 3.141 222 V HA 0.980 5.221 4.120 0.203 0.000 0.312 222 V C -0.133 176.047 176.094 0.144 0.000 1.157 222 V CA -0.040 62.343 62.300 0.138 0.000 1.041 222 V CB 2.076 34.093 31.823 0.325 0.000 1.071 222 V HN 0.506 nan 8.190 nan 0.000 0.441 223 S N 0.343 116.171 115.700 0.213 0.000 2.607 223 S HA 0.495 5.087 4.470 0.203 0.000 0.273 223 S C 0.488 175.390 174.600 0.504 0.000 1.148 223 S CA -0.479 57.863 58.200 0.236 0.000 0.833 223 S CB 1.868 65.135 63.200 0.111 0.000 1.130 223 S HN 1.109 nan 8.310 nan 0.000 0.470 224 L N 2.198 123.789 121.223 0.614 0.000 2.151 224 L HA -0.131 4.331 4.340 0.203 0.000 0.215 224 L C 2.554 179.675 176.870 0.418 0.000 1.084 224 L CA 2.416 57.641 54.840 0.642 0.000 0.764 224 L CB -0.718 41.593 42.059 0.421 0.000 0.891 224 L HN 1.032 nan 8.230 nan 0.000 0.435 225 T N -4.738 109.952 114.554 0.226 0.000 3.085 225 T HA -0.101 4.371 4.350 0.203 0.000 0.263 225 T C 1.184 175.878 174.700 -0.010 0.000 1.127 225 T CA 0.708 62.871 62.100 0.105 0.000 1.103 225 T CB -0.240 68.663 68.868 0.058 0.000 0.921 225 T HN 0.310 nan 8.240 nan 0.000 0.510 226 D N 0.259 120.561 120.400 -0.164 0.000 2.340 226 D HA 0.171 4.933 4.640 0.203 0.000 0.220 226 D C -0.512 175.363 176.300 -0.709 0.000 1.039 226 D CA 0.269 53.978 54.000 -0.486 0.000 0.866 226 D CB 0.045 40.431 40.800 -0.689 0.000 0.913 226 D HN 0.425 nan 8.370 nan 0.000 0.523 227 F N -0.302 119.693 119.950 0.075 0.000 2.522 227 F HA 0.471 5.120 4.527 0.204 0.000 0.324 227 F C 1.024 176.848 175.800 0.040 0.000 1.077 227 F CA -1.172 56.844 58.000 0.028 0.000 0.944 227 F CB 1.828 40.824 39.000 -0.005 0.000 1.175 227 F HN -0.259 nan 8.300 nan 0.000 0.468 228 A N 1.565 124.515 122.820 0.216 0.000 2.169 228 A HA 0.741 5.182 4.320 0.203 0.000 0.210 228 A C 0.461 178.131 177.584 0.143 0.000 1.168 228 A CA 0.772 52.894 52.037 0.141 0.000 0.813 228 A CB -0.082 18.968 19.000 0.083 0.000 0.861 228 A HN 0.862 nan 8.150 nan 0.000 0.481 229 A N -1.468 121.431 122.820 0.133 0.000 2.594 229 A HA 0.613 5.054 4.320 0.203 0.000 0.296 229 A C -1.845 175.740 177.584 0.001 0.000 1.061 229 A CA -0.342 51.757 52.037 0.103 0.000 0.689 229 A CB 0.632 19.645 19.000 0.022 0.000 1.280 229 A HN 0.418 nan 8.150 nan 0.000 0.406 230 F N 1.201 121.116 119.950 -0.059 0.000 2.518 230 F HA 0.626 5.273 4.527 0.201 0.000 0.323 230 F C -0.249 175.353 175.800 -0.330 0.000 1.129 230 F CA -0.783 57.022 58.000 -0.326 0.000 0.920 230 F CB 1.739 40.566 39.000 -0.288 0.000 1.160 230 F HN 0.734 nan 8.300 nan 0.000 0.440 231 C N 5.217 124.340 119.300 -0.295 0.000 2.435 231 C HA 0.743 5.324 4.460 0.203 0.000 0.333 231 C C -0.685 174.067 174.990 -0.397 0.000 1.202 231 C CA -0.835 58.065 59.018 -0.196 0.000 1.830 231 C CB 0.673 28.274 27.740 -0.232 0.000 2.326 231 C HN 0.674 nan 8.230 nan 0.000 0.507 232 F N 0.394 120.441 119.950 0.161 0.000 2.593 232 F HA 0.406 5.054 4.527 0.202 0.000 0.320 232 F C 0.520 176.410 175.800 0.151 0.000 1.060 232 F CA -0.791 57.367 58.000 0.262 0.000 0.940 232 F CB 0.700 39.941 39.000 0.401 0.000 1.268 232 F HN 0.636 nan 8.300 nan 0.000 0.475 233 H N 2.567 121.829 119.070 0.319 0.000 2.897 233 H HA 0.270 4.951 4.556 0.208 0.000 0.347 233 H C -1.232 174.258 175.328 0.270 0.000 1.068 233 H CA 0.409 56.589 56.048 0.220 0.000 1.426 233 H CB 0.788 30.673 29.762 0.205 0.000 1.410 233 H HN 0.634 nan 8.280 nan 0.000 0.597 234 L N 8.489 129.376 121.223 -0.561 0.000 2.480 234 L HA 0.188 4.649 4.340 0.203 0.000 0.253 234 L C -1.708 174.920 176.870 -0.403 0.000 1.324 234 L CA -1.610 52.997 54.840 -0.388 0.000 0.916 234 L CB 1.893 43.857 42.059 -0.159 0.000 1.160 234 L HN 0.578 nan 8.230 nan 0.000 0.503 235 P HA -0.091 nan 4.420 nan 0.000 0.217 235 P C -0.120 177.170 177.300 -0.017 0.000 1.151 235 P CA 1.273 64.277 63.100 -0.161 0.000 0.828 235 P CB 0.082 31.712 31.700 -0.117 0.000 0.788 236 F N -6.298 113.586 119.950 -0.109 0.000 2.678 236 F HA 0.598 5.247 4.527 0.204 0.000 0.308 236 F C -2.702 173.040 175.800 -0.097 0.000 1.118 236 F CA -2.803 55.143 58.000 -0.089 0.000 0.959 236 F CB -0.057 38.899 39.000 -0.073 0.000 1.305 236 F HN -0.425 nan 8.300 nan 0.000 0.443 237 P HA -0.061 nan 4.420 nan 0.000 0.221 237 P C 1.410 178.766 177.300 0.092 0.000 1.150 237 P CA 1.668 64.784 63.100 0.026 0.000 0.800 237 P CB 0.218 31.921 31.700 0.005 0.000 0.787 238 K N 0.233 120.782 120.400 0.248 0.000 2.063 238 K HA -0.145 4.297 4.320 0.203 0.000 0.208 238 K C 1.985 178.618 176.600 0.056 0.000 1.048 238 K CA 1.182 57.602 56.287 0.221 0.000 0.928 238 K CB -0.947 31.742 32.500 0.315 0.000 0.713 238 K HN 0.022 nan 8.250 nan 0.000 0.442 239 L N 0.308 121.394 121.223 -0.228 0.000 2.012 239 L HA -0.174 4.288 4.340 0.203 0.000 0.210 239 L C 2.366 178.943 176.870 -0.487 0.000 1.073 239 L CA 1.800 56.294 54.840 -0.577 0.000 0.748 239 L CB -0.690 40.584 42.059 -1.309 0.000 0.891 239 L HN 0.439 nan 8.230 nan 0.000 0.431 240 A N -0.241 122.359 122.820 -0.367 0.000 1.940 240 A HA -0.262 4.179 4.320 0.203 0.000 0.219 240 A C 2.115 179.560 177.584 -0.231 0.000 1.176 240 A CA 1.707 53.642 52.037 -0.170 0.000 0.631 240 A CB -0.763 18.287 19.000 0.084 0.000 0.814 240 A HN 0.451 nan 8.150 nan 0.000 0.446 241 L N 0.006 121.212 121.223 -0.028 0.000 2.013 241 L HA -0.197 4.265 4.340 0.203 0.000 0.212 241 L C 2.195 178.880 176.870 -0.307 0.000 1.073 241 L CA 2.404 57.087 54.840 -0.261 0.000 0.753 241 L CB -0.784 41.262 42.059 -0.021 0.000 0.890 241 L HN 0.386 nan 8.230 nan 0.000 0.432 242 K N -0.824 119.456 120.400 -0.200 0.000 2.044 242 K HA -0.186 4.256 4.320 0.203 0.000 0.210 242 K C 1.949 178.410 176.600 -0.233 0.000 1.049 242 K CA 1.518 57.702 56.287 -0.172 0.000 0.927 242 K CB -0.793 31.638 32.500 -0.114 0.000 0.713 242 K HN 0.602 nan 8.250 nan 0.000 0.443 243 G N 0.538 109.168 108.800 -0.284 0.000 2.402 243 G HA2 -0.264 3.818 3.960 0.203 0.000 0.216 243 G HA3 -0.264 3.818 3.960 0.203 0.000 0.216 243 G C 1.339 175.840 174.900 -0.664 0.000 1.162 243 G CA 0.451 45.331 45.100 -0.367 0.000 0.777 243 G HN 0.263 nan 8.290 nan 0.000 0.539 244 F N 2.368 121.626 119.950 -1.154 0.000 2.095 244 F HA -0.146 4.502 4.527 0.201 0.000 0.298 244 F C 2.451 177.922 175.800 -0.549 0.000 1.104 244 F CA 1.805 59.245 58.000 -0.932 0.000 1.232 244 F CB -0.229 37.970 39.000 -1.335 0.000 0.987 244 F HN 0.050 nan 8.300 nan 0.000 0.475 245 N N 0.877 119.326 118.700 -0.418 0.000 2.094 245 N HA -0.186 4.676 4.740 0.203 0.000 0.191 245 N C 1.083 176.394 175.510 -0.330 0.000 1.023 245 N CA 1.836 54.688 53.050 -0.331 0.000 0.857 245 N CB -0.977 37.400 38.487 -0.184 0.000 1.013 245 N HN 0.347 nan 8.380 nan 0.000 0.426 246 K N 1.230 121.452 120.400 -0.297 0.000 1.981 246 K HA 0.315 4.756 4.320 0.203 0.000 0.220 246 K C -0.023 176.395 176.600 -0.303 0.000 1.176 246 K CA 0.483 56.627 56.287 -0.239 0.000 1.181 246 K CB -1.448 30.940 32.500 -0.186 0.000 1.218 246 K HN 0.255 nan 8.250 nan 0.000 0.260 250 K N -0.568 119.814 120.400 -0.030 0.000 2.665 250 K HA 0.510 4.952 4.320 0.203 0.000 0.196 250 K C 1.143 177.739 176.600 -0.006 0.000 1.021 250 K CA 1.608 57.882 56.287 -0.023 0.000 1.066 250 K CB -1.017 31.466 32.500 -0.029 0.000 0.849 250 K HN 1.463 nan 8.250 nan 0.000 0.500 254 S N -1.238 114.484 115.700 0.037 0.000 2.475 254 S HA -0.033 4.558 4.470 0.203 0.000 0.224 254 S C 1.413 176.040 174.600 0.046 0.000 1.042 254 S CA 0.792 59.015 58.200 0.038 0.000 0.935 254 S CB -0.001 63.217 63.200 0.030 0.000 0.801 254 S HN -0.060 nan 8.310 nan 0.000 0.509 255 D N 2.056 122.483 120.400 0.044 0.000 2.092 255 D HA -0.046 4.715 4.640 0.203 0.000 0.193 255 D C 1.890 178.228 176.300 0.063 0.000 0.994 255 D CA 0.923 54.952 54.000 0.049 0.000 0.828 255 D CB -0.627 40.198 40.800 0.042 0.000 0.963 255 D HN 0.289 nan 8.370 nan 0.000 0.450 256 L N 0.995 122.258 121.223 0.067 0.000 2.012 256 L HA -0.204 4.258 4.340 0.203 0.000 0.210 256 L C 2.177 179.110 176.870 0.106 0.000 1.073 256 L CA 1.748 56.641 54.840 0.088 0.000 0.748 256 L CB -0.771 41.340 42.059 0.087 0.000 0.891 256 L HN 0.031 nan 8.230 nan 0.000 0.431 257 Q N -0.852 119.000 119.800 0.088 0.000 2.181 257 Q HA -0.218 4.244 4.340 0.203 0.000 0.205 257 Q C 2.180 178.256 176.000 0.127 0.000 0.980 257 Q CA 2.113 57.974 55.803 0.097 0.000 0.862 257 Q CB -0.242 28.533 28.738 0.061 0.000 0.905 257 Q HN 0.776 nan 8.270 nan 0.000 0.429 258 E N 1.490 121.750 120.200 0.100 0.000 2.122 258 E HA -0.142 4.329 4.350 0.203 0.000 0.190 258 E C 1.631 178.294 176.600 0.105 0.000 0.977 258 E CA 1.174 57.631 56.400 0.094 0.000 0.820 258 E CB -0.364 29.376 29.700 0.066 0.000 0.770 258 E HN 0.348 nan 8.360 nan 0.000 0.462 259 K N -0.062 120.401 120.400 0.105 0.000 2.025 259 K HA -0.022 4.420 4.320 0.203 0.000 0.207 259 K C 2.331 179.014 176.600 0.137 0.000 1.049 259 K CA 1.224 57.573 56.287 0.102 0.000 0.933 259 K CB -0.342 32.214 32.500 0.094 0.000 0.714 259 K HN 0.350 nan 8.250 nan 0.000 0.438 260 L N 1.147 122.489 121.223 0.198 0.000 2.043 260 L HA -0.224 4.237 4.340 0.203 0.000 0.212 260 L C 2.817 179.880 176.870 0.322 0.000 1.075 260 L CA 1.267 56.294 54.840 0.313 0.000 0.752 260 L CB -0.509 41.785 42.059 0.393 0.000 0.891 260 L HN 0.222 nan 8.230 nan 0.000 0.432 261 K N 0.094 120.667 120.400 0.289 0.000 2.097 261 K HA -0.117 4.324 4.320 0.203 0.000 0.206 261 K C 2.008 178.621 176.600 0.023 0.000 1.049 261 K CA 1.170 57.516 56.287 0.098 0.000 0.933 261 K CB -0.177 32.414 32.500 0.153 0.000 0.717 261 K HN 0.148 nan 8.250 nan 0.000 0.442 262 V N 2.006 121.954 119.914 0.057 0.000 2.427 262 V HA -0.206 4.035 4.120 0.203 0.000 0.248 262 V C 1.924 178.015 176.094 -0.004 0.000 1.051 262 V CA 1.564 63.878 62.300 0.023 0.000 1.048 262 V CB -0.454 31.388 31.823 0.033 0.000 0.666 262 V HN 0.308 nan 8.190 nan 0.000 0.456 263 N N -0.393 118.325 118.700 0.029 0.000 2.270 263 N HA -0.101 4.760 4.740 0.203 0.000 0.181 263 N C 1.603 177.094 175.510 -0.032 0.000 1.016 263 N CA 1.125 54.180 53.050 0.010 0.000 0.870 263 N CB -0.412 38.111 38.487 0.059 0.000 0.979 263 N HN 0.512 nan 8.380 nan 0.000 0.431 264 F N 2.528 122.360 119.950 -0.198 0.000 2.095 264 F HA -0.136 4.512 4.527 0.201 0.000 0.298 264 F C 2.074 177.718 175.800 -0.261 0.000 1.104 264 F CA 1.388 59.190 58.000 -0.331 0.000 1.232 264 F CB 0.029 38.463 39.000 -0.944 0.000 0.987 264 F HN -0.066 nan 8.300 nan 0.000 0.475 265 E N 0.663 120.723 120.200 -0.234 0.000 2.110 265 E HA -0.180 4.291 4.350 0.203 0.000 0.193 265 E C 2.442 178.861 176.600 -0.303 0.000 0.988 265 E CA 1.116 57.352 56.400 -0.272 0.000 0.804 265 E CB -0.923 28.722 29.700 -0.092 0.000 0.745 265 E HN 0.510 nan 8.360 nan 0.000 0.458 266 A N 1.675 124.357 122.820 -0.230 0.000 1.908 266 A HA -0.203 4.239 4.320 0.203 0.000 0.218 266 A C 2.436 179.828 177.584 -0.321 0.000 1.181 266 A CA 2.325 54.229 52.037 -0.223 0.000 0.627 266 A CB -0.636 18.275 19.000 -0.149 0.000 0.818 266 A HN 0.354 nan 8.150 nan 0.000 0.445 267 S N 0.409 115.899 115.700 -0.350 0.000 2.423 267 S HA -0.100 4.492 4.470 0.203 0.000 0.231 267 S C 1.741 176.098 174.600 -0.406 0.000 1.014 267 S CA 1.186 59.172 58.200 -0.357 0.000 0.965 267 S CB -0.786 62.251 63.200 -0.272 0.000 0.785 267 S HN 0.880 nan 8.310 nan 0.000 0.495 268 I N -2.096 118.176 120.570 -0.496 0.000 3.603 268 I HA 0.236 4.527 4.170 0.203 0.000 0.297 268 I C 1.939 177.905 176.117 -0.252 0.000 1.269 268 I CA -0.027 61.036 61.300 -0.394 0.000 1.361 268 I CB -0.307 37.392 38.000 -0.501 0.000 1.063 268 I HN 0.105 nan 8.210 nan 0.000 0.448 269 L N 1.486 122.546 121.223 -0.272 0.000 1.997 269 L HA -0.249 4.212 4.340 0.203 0.000 0.216 269 L C 2.553 179.422 176.870 -0.001 0.000 1.074 269 L CA 2.246 56.989 54.840 -0.162 0.000 0.763 269 L CB -1.170 40.752 42.059 -0.229 0.000 0.890 269 L HN 0.265 nan 8.230 nan 0.000 0.434 270 Y N -1.063 119.162 120.300 -0.126 0.000 2.242 270 Y HA -0.115 4.556 4.550 0.201 0.000 0.291 270 Y C 2.826 178.663 175.900 -0.105 0.000 1.137 270 Y CA 0.959 58.985 58.100 -0.123 0.000 1.181 270 Y CB -1.372 36.968 38.460 -0.200 0.000 0.989 270 Y HN 0.170 nan 8.280 nan 0.000 0.527 271 S N -0.220 115.499 115.700 0.032 0.000 2.399 271 S HA -0.144 4.447 4.470 0.203 0.000 0.231 271 S C 1.935 176.540 174.600 0.008 0.000 1.022 271 S CA 0.890 59.090 58.200 0.000 0.000 0.983 271 S CB -0.166 63.006 63.200 -0.046 0.000 0.803 271 S HN 0.431 nan 8.310 nan 0.000 0.480 272 K N 0.654 121.054 120.400 0.000 0.000 2.209 272 K HA -0.034 4.407 4.320 0.203 0.000 0.204 272 K C 1.704 178.310 176.600 0.011 0.000 1.048 272 K CA 0.830 57.118 56.287 0.003 0.000 0.940 272 K CB -0.008 32.487 32.500 -0.008 0.000 0.729 272 K HN 0.314 nan 8.250 nan 0.000 0.451 273 Q N -0.579 119.236 119.800 0.026 0.000 2.384 273 Q HA 0.145 4.607 4.340 0.203 0.000 0.207 273 Q C 1.600 177.606 176.000 0.011 0.000 0.904 273 Q CA 0.562 56.375 55.803 0.017 0.000 0.933 273 Q CB 0.633 29.387 28.738 0.026 0.000 1.077 273 Q HN 0.344 nan 8.270 nan 0.000 0.522 274 I N -1.310 119.276 120.570 0.026 0.000 4.124 274 I HA 0.222 4.514 4.170 0.203 0.000 0.311 274 I C 0.871 176.999 176.117 0.019 0.000 1.259 274 I CA 0.581 61.907 61.300 0.044 0.000 1.315 274 I CB 0.962 39.031 38.000 0.116 0.000 1.223 274 I HN 0.212 nan 8.210 nan 0.000 0.441 275 G N 1.510 110.317 108.800 0.013 0.000 2.582 275 G HA2 -0.226 3.856 3.960 0.203 0.000 0.222 275 G HA3 -0.226 3.856 3.960 0.203 0.000 0.222 275 G C -0.716 174.198 174.900 0.022 0.000 1.311 275 G CA -0.549 44.553 45.100 0.003 0.000 0.915 275 G HN 0.183 nan 8.290 nan 0.000 0.528 276 N N 0.627 119.337 118.700 0.017 0.000 2.458 276 N HA 0.466 5.327 4.740 0.203 0.000 0.270 276 N C 1.159 176.626 175.510 -0.072 0.000 1.102 276 N CA -0.052 52.999 53.050 0.001 0.000 0.967 276 N CB 0.501 38.996 38.487 0.013 0.000 1.078 276 N HN 1.098 nan 8.380 nan 0.000 0.471 277 I N 0.904 121.477 120.570 0.005 0.000 3.833 277 I HA 0.250 4.542 4.170 0.203 0.000 0.328 277 I C -0.228 175.975 176.117 0.145 0.000 1.554 277 I CA -0.592 60.725 61.300 0.027 0.000 1.116 277 I CB -0.280 37.811 38.000 0.153 0.000 1.182 277 I HN 0.235 nan 8.210 nan 0.000 0.459 278 Y N 1.326 121.772 120.300 0.243 0.000 2.835 278 Y HA -0.479 4.194 4.550 0.205 0.000 0.470 278 Y C 2.596 178.651 175.900 0.258 0.000 1.154 278 Y CA 2.135 60.394 58.100 0.265 0.000 2.680 278 Y CB -1.997 36.574 38.460 0.185 0.000 1.184 278 Y HN 0.451 nan 8.280 nan 0.000 0.622 279 T N -1.696 113.096 114.554 0.395 0.000 2.803 279 T HA -0.078 4.393 4.350 0.203 0.000 0.269 279 T C 1.916 176.818 174.700 0.335 0.000 1.052 279 T CA 1.931 64.195 62.100 0.274 0.000 1.136 279 T CB -1.158 67.814 68.868 0.172 0.000 0.864 279 T HN 0.861 nan 8.240 nan 0.000 0.467 280 G N 1.051 110.043 108.800 0.321 0.000 2.650 280 G HA2 -0.014 4.068 3.960 0.203 0.000 0.214 280 G HA3 -0.014 4.068 3.960 0.203 0.000 0.214 280 G C 1.801 176.898 174.900 0.327 0.000 1.136 280 G CA 0.868 46.179 45.100 0.351 0.000 0.789 280 G HN 0.706 nan 8.290 nan 0.000 0.536 281 S N 0.777 116.648 115.700 0.284 0.000 2.356 281 S HA -0.141 4.451 4.470 0.203 0.000 0.223 281 S C 2.309 176.950 174.600 0.068 0.000 1.032 281 S CA 1.302 59.600 58.200 0.164 0.000 1.005 281 S CB -0.452 62.830 63.200 0.137 0.000 0.867 281 S HN 0.248 nan 8.310 nan 0.000 0.449 282 L N 0.484 121.732 121.223 0.042 0.000 2.051 282 L HA -0.001 4.460 4.340 0.203 0.000 0.214 282 L C 1.956 178.596 176.870 -0.384 0.000 1.076 282 L CA 1.925 56.620 54.840 -0.242 0.000 0.758 282 L CB -0.875 40.883 42.059 -0.502 0.000 0.890 282 L HN 0.370 nan 8.230 nan 0.000 0.433 283 F N -1.956 118.044 119.950 0.084 0.000 2.569 283 F HA 0.052 4.700 4.527 0.202 0.000 0.295 283 F C 1.985 177.789 175.800 0.006 0.000 1.115 283 F CA 0.496 58.528 58.000 0.054 0.000 1.450 283 F CB -0.528 38.516 39.000 0.073 0.000 1.107 283 F HN 0.106 nan 8.300 nan 0.000 0.563 284 L N 0.524 121.809 121.223 0.103 0.000 2.093 284 L HA 0.072 4.534 4.340 0.203 0.000 0.208 284 L C 2.349 179.170 176.870 -0.081 0.000 1.085 284 L CA 2.025 56.830 54.840 -0.058 0.000 0.755 284 L CB -1.364 40.613 42.059 -0.136 0.000 0.904 284 L HN 0.109 nan 8.230 nan 0.000 0.435 285 G N -0.235 108.512 108.800 -0.089 0.000 2.418 285 G HA2 -0.289 3.793 3.960 0.203 0.000 0.217 285 G HA3 -0.289 3.793 3.960 0.203 0.000 0.217 285 G C 1.567 176.381 174.900 -0.143 0.000 1.158 285 G CA 0.969 45.983 45.100 -0.143 0.000 0.771 285 G HN 0.424 nan 8.290 nan 0.000 0.545 286 L N 0.205 121.370 121.223 -0.098 0.000 2.012 286 L HA 0.019 4.481 4.340 0.203 0.000 0.210 286 L C 2.547 179.390 176.870 -0.045 0.000 1.073 286 L CA 1.731 56.528 54.840 -0.071 0.000 0.748 286 L CB -0.714 41.346 42.059 0.001 0.000 0.891 286 L HN 0.192 nan 8.230 nan 0.000 0.431 287 L N -1.001 120.221 121.223 -0.001 0.000 2.012 287 L HA -0.200 4.262 4.340 0.203 0.000 0.210 287 L C 2.716 179.551 176.870 -0.058 0.000 1.073 287 L CA 2.201 57.063 54.840 0.037 0.000 0.748 287 L CB -1.070 41.048 42.059 0.099 0.000 0.891 287 L HN 0.465 nan 8.230 nan 0.000 0.431 288 S N -1.083 114.452 115.700 -0.274 0.000 2.368 288 S HA -0.192 4.400 4.470 0.203 0.000 0.225 288 S C 2.030 176.360 174.600 -0.449 0.000 1.030 288 S CA 1.553 59.256 58.200 -0.828 0.000 0.999 288 S CB -0.561 62.110 63.200 -0.880 0.000 0.844 288 S HN 0.465 nan 8.310 nan 0.000 0.459 289 L N 1.544 122.608 121.223 -0.265 0.000 2.017 289 L HA 0.015 4.477 4.340 0.203 0.000 0.208 289 L C 2.050 178.873 176.870 -0.079 0.000 1.073 289 L CA 1.823 56.565 54.840 -0.165 0.000 0.745 289 L CB -0.533 41.447 42.059 -0.131 0.000 0.894 289 L HN 0.381 nan 8.230 nan 0.000 0.432 290 L N -0.869 120.337 121.223 -0.028 0.000 2.156 290 L HA -0.103 4.359 4.340 0.203 0.000 0.208 290 L C 2.336 179.291 176.870 0.142 0.000 1.095 290 L CA 1.173 56.072 54.840 0.099 0.000 0.770 290 L CB -0.620 41.528 42.059 0.147 0.000 0.914 290 L HN 0.367 nan 8.230 nan 0.000 0.439 291 E N -0.205 120.031 120.200 0.059 0.000 2.371 291 E HA -0.040 4.432 4.350 0.203 0.000 0.194 291 E C 1.171 177.783 176.600 0.020 0.000 1.012 291 E CA 0.337 56.780 56.400 0.071 0.000 0.860 291 E CB 0.208 29.998 29.700 0.150 0.000 0.811 291 E HN 0.517 nan 8.360 nan 0.000 0.502 292 N N 0.090 118.758 118.700 -0.052 0.000 2.257 292 N HA -0.010 4.851 4.740 0.203 0.000 0.200 292 N C 0.376 175.862 175.510 -0.040 0.000 1.163 292 N CA 0.080 53.091 53.050 -0.066 0.000 0.891 292 N CB 0.943 39.337 38.487 -0.154 0.000 1.067 292 N HN -0.098 nan 8.380 nan 0.000 0.497 293 S N 0.774 116.461 115.700 -0.021 0.000 2.565 293 S HA 0.136 4.727 4.470 0.203 0.000 0.276 293 S C 0.783 175.404 174.600 0.035 0.000 1.326 293 S CA -0.089 58.114 58.200 0.005 0.000 1.045 293 S CB 1.203 64.412 63.200 0.015 0.000 0.918 293 S HN 0.130 nan 8.310 nan 0.000 0.505 294 Q N 2.309 122.127 119.800 0.031 0.000 2.219 294 Q HA 0.135 4.596 4.340 0.203 0.000 0.209 294 Q C 0.522 176.552 176.000 0.050 0.000 0.854 294 Q CA 0.002 55.828 55.803 0.037 0.000 0.960 294 Q CB 0.111 28.862 28.738 0.022 0.000 1.116 294 Q HN 0.944 nan 8.270 nan 0.000 0.500 295 N N -1.139 117.597 118.700 0.060 0.000 2.181 295 N HA 0.076 4.938 4.740 0.203 0.000 0.207 295 N C -0.136 175.424 175.510 0.085 0.000 1.182 295 N CA -0.182 52.906 53.050 0.064 0.000 0.893 295 N CB 0.301 38.820 38.487 0.054 0.000 1.032 295 N HN -0.009 nan 8.380 nan 0.000 0.513 296 L N 1.867 123.156 121.223 0.111 0.000 2.410 296 L HA 0.380 4.842 4.340 0.203 0.000 0.273 296 L C 0.051 177.055 176.870 0.223 0.000 1.152 296 L CA -0.827 54.092 54.840 0.131 0.000 0.855 296 L CB 0.950 43.073 42.059 0.107 0.000 1.129 296 L HN 0.102 nan 8.230 nan 0.000 0.463 297 V N 0.712 120.729 119.914 0.172 0.000 3.040 297 V HA 0.793 5.034 4.120 0.203 0.000 0.312 297 V C 0.196 176.400 176.094 0.183 0.000 1.115 297 V CA -1.195 61.236 62.300 0.217 0.000 0.998 297 V CB 1.634 33.533 31.823 0.128 0.000 1.042 297 V HN 0.826 nan 8.190 nan 0.000 0.433 298 A N 1.701 124.666 122.820 0.242 0.000 2.580 298 A HA 0.468 4.910 4.320 0.203 0.000 0.244 298 A C 1.612 179.249 177.584 0.088 0.000 1.045 298 A CA 1.107 53.247 52.037 0.172 0.000 0.761 298 A CB -0.985 18.119 19.000 0.173 0.000 0.962 298 A HN 2.921 nan 8.150 nan 0.000 0.512 299 G N 2.091 110.925 108.800 0.055 0.000 2.213 299 G HA2 -0.189 3.892 3.960 0.203 0.000 0.236 299 G HA3 -0.189 3.892 3.960 0.203 0.000 0.236 299 G C 0.035 174.953 174.900 0.030 0.000 0.991 299 G CA 0.292 45.418 45.100 0.045 0.000 0.629 299 G HN 0.848 nan 8.290 nan 0.000 0.517 300 D N 1.230 121.642 120.400 0.019 0.000 2.382 300 D HA 0.490 5.252 4.640 0.203 0.000 0.240 300 D C 0.658 176.971 176.300 0.022 0.000 1.146 300 D CA 0.473 54.482 54.000 0.014 0.000 0.897 300 D CB 0.652 41.454 40.800 0.003 0.000 1.197 300 D HN 0.393 nan 8.370 nan 0.000 0.432 301 K N 1.369 121.804 120.400 0.058 0.000 2.207 301 K HA 0.598 5.039 4.320 0.203 0.000 0.255 301 K C -0.456 176.271 176.600 0.213 0.000 0.941 301 K CA -0.694 55.679 56.287 0.144 0.000 0.825 301 K CB 1.910 34.499 32.500 0.150 0.000 1.119 301 K HN 0.284 nan 8.250 nan 0.000 0.430 302 I N 1.816 122.445 120.570 0.097 0.000 2.509 302 I HA 0.367 4.659 4.170 0.203 0.000 0.293 302 I C -0.484 175.371 176.117 -0.438 0.000 1.020 302 I CA -0.750 60.475 61.300 -0.125 0.000 1.088 302 I CB 2.052 39.937 38.000 -0.193 0.000 1.267 302 I HN 0.643 nan 8.210 nan 0.000 0.430 303 A N 7.054 129.257 122.820 -1.028 0.000 2.306 303 A HA 0.906 5.348 4.320 0.203 0.000 0.314 303 A C -0.999 175.678 177.584 -1.511 0.000 1.164 303 A CA -0.327 50.689 52.037 -1.702 0.000 0.822 303 A CB 0.669 17.861 19.000 -3.014 0.000 1.130 303 A HN 0.591 nan 8.150 nan 0.000 0.496 304 L N 1.559 122.005 121.223 -1.294 0.000 2.436 304 L HA 0.522 4.984 4.340 0.203 0.000 0.268 304 L C -0.978 175.532 176.870 -0.602 0.000 0.974 304 L CA -0.074 54.180 54.840 -0.978 0.000 0.826 304 L CB 2.058 43.342 42.059 -1.292 0.000 1.291 304 L HN 0.687 nan 8.230 nan 0.000 0.406 305 F N 2.660 122.360 119.950 -0.418 0.000 2.403 305 F HA 0.674 5.327 4.527 0.211 0.000 0.355 305 F C -0.044 175.784 175.800 0.047 0.000 1.119 305 F CA -0.482 57.449 58.000 -0.116 0.000 1.007 305 F CB 1.557 40.528 39.000 -0.047 0.000 1.194 305 F HN 0.400 nan 8.300 nan 0.000 0.443 306 S N 6.145 121.701 115.700 -0.240 0.000 2.541 306 S HA 0.611 5.203 4.470 0.203 0.000 0.283 306 S C -1.608 172.711 174.600 -0.469 0.000 1.196 306 S CA -0.235 57.841 58.200 -0.207 0.000 1.062 306 S CB 0.672 63.984 63.200 0.187 0.000 1.009 306 S HN 0.693 nan 8.310 nan 0.000 0.502 307 Y N 1.795 121.795 120.300 -0.501 0.000 2.504 307 Y HA 0.622 5.299 4.550 0.212 0.000 0.344 307 Y C -0.338 175.384 175.900 -0.297 0.000 1.023 307 Y CA -0.375 57.456 58.100 -0.448 0.000 1.020 307 Y CB 1.692 39.832 38.460 -0.532 0.000 1.282 307 Y HN 0.849 nan 8.280 nan 0.000 0.454 308 G N 2.559 110.881 108.800 -0.797 0.000 2.682 308 G HA2 0.470 4.551 3.960 0.203 0.000 0.300 308 G HA3 0.470 4.551 3.960 0.203 0.000 0.300 308 G C -1.214 173.179 174.900 -0.845 0.000 1.391 308 G CA -0.661 44.087 45.100 -0.588 0.000 0.990 308 G HN 0.929 nan 8.290 nan 0.000 0.501 309 S N 0.272 115.729 115.700 -0.405 0.000 2.569 309 S HA 0.522 5.113 4.470 0.203 0.000 0.274 309 S C 1.400 175.903 174.600 -0.162 0.000 1.353 309 S CA 0.948 59.049 58.200 -0.165 0.000 1.023 309 S CB 1.377 64.619 63.200 0.070 0.000 0.876 309 S HN 2.515 nan 8.310 nan 0.000 0.540 310 G N 0.830 109.588 108.800 -0.069 0.000 2.612 310 G HA2 0.270 4.352 3.960 0.203 0.000 0.200 310 G HA3 0.270 4.352 3.960 0.203 0.000 0.200 310 G C -0.010 174.867 174.900 -0.039 0.000 1.053 310 G CA -0.103 44.965 45.100 -0.052 0.000 0.707 310 G HN 1.827 nan 8.290 nan 0.000 0.497 311 A N -0.768 122.012 122.820 -0.067 0.000 2.527 311 A HA 0.945 5.386 4.320 0.203 0.000 0.293 311 A C -1.005 176.445 177.584 -0.225 0.000 1.117 311 A CA -0.060 51.863 52.037 -0.190 0.000 0.723 311 A CB 2.266 21.192 19.000 -0.124 0.000 1.313 311 A HN 1.401 nan 8.150 nan 0.000 0.411 312 V N -0.383 119.296 119.914 -0.391 0.000 2.971 312 V HA 0.857 5.098 4.120 0.203 0.000 0.309 312 V C 0.062 175.872 176.094 -0.474 0.000 1.130 312 V CA -0.002 62.039 62.300 -0.433 0.000 0.964 312 V CB 1.702 33.127 31.823 -0.663 0.000 1.029 312 V HN 1.743 nan 8.190 nan 0.000 0.427 313 A N 2.712 125.359 122.820 -0.289 0.000 2.566 313 A HA 0.991 5.433 4.320 0.203 0.000 0.292 313 A C -1.066 176.541 177.584 0.040 0.000 1.112 313 A CA -0.564 51.434 52.037 -0.065 0.000 0.707 313 A CB 2.305 21.477 19.000 0.287 0.000 1.302 313 A HN 0.897 nan 8.150 nan 0.000 0.409 314 E N 0.545 120.888 120.200 0.238 0.000 2.363 314 E HA 0.503 4.974 4.350 0.203 0.000 0.281 314 E C -1.871 174.988 176.600 0.431 0.000 0.953 314 E CA -0.610 56.010 56.400 0.365 0.000 0.778 314 E CB 1.380 31.360 29.700 0.467 0.000 1.220 314 E HN 0.519 nan 8.360 nan 0.000 0.431 315 I N 5.253 126.056 120.570 0.389 0.000 2.404 315 I HA 0.470 4.762 4.170 0.203 0.000 0.293 315 I C -0.390 175.825 176.117 0.162 0.000 0.992 315 I CA -0.564 60.825 61.300 0.148 0.000 1.149 315 I CB 0.540 38.497 38.000 -0.072 0.000 1.315 315 I HN 0.515 nan 8.210 nan 0.000 0.446 316 F N 3.125 122.989 119.950 -0.143 0.000 2.685 316 F HA 0.839 5.495 4.527 0.215 0.000 0.315 316 F C -0.427 175.272 175.800 -0.169 0.000 1.126 316 F CA -0.714 57.245 58.000 -0.067 0.000 0.950 316 F CB 1.811 40.835 39.000 0.039 0.000 1.360 316 F HN 0.467 nan 8.300 nan 0.000 0.469 317 T N -1.482 113.061 114.554 -0.018 0.000 2.838 317 T HA 0.945 5.417 4.350 0.203 0.000 0.292 317 T C -0.643 174.112 174.700 0.092 0.000 1.113 317 T CA -0.563 61.491 62.100 -0.077 0.000 1.008 317 T CB 1.452 70.439 68.868 0.198 0.000 1.259 317 T HN 1.667 nan 8.240 nan 0.000 0.520 318 G N -0.414 108.433 108.800 0.080 0.000 2.673 318 G HA2 0.580 4.661 3.960 0.203 0.000 0.292 318 G HA3 0.580 4.661 3.960 0.203 0.000 0.292 318 G C -1.431 173.507 174.900 0.064 0.000 1.450 318 G CA -0.706 44.368 45.100 -0.044 0.000 0.837 318 G HN 0.825 nan 8.290 nan 0.000 0.505 319 T N 1.122 115.683 114.554 0.011 0.000 2.841 319 T HA 0.504 4.976 4.350 0.203 0.000 0.283 319 T C 0.214 174.896 174.700 -0.030 0.000 1.000 319 T CA -0.362 61.786 62.100 0.080 0.000 0.977 319 T CB 1.356 70.359 68.868 0.226 0.000 0.979 319 T HN 0.415 nan 8.240 nan 0.000 0.446 320 L N 2.922 124.091 121.223 -0.091 0.000 2.453 320 L HA 0.309 4.770 4.340 0.203 0.000 0.272 320 L C 0.143 176.995 176.870 -0.031 0.000 1.182 320 L CA -0.459 54.263 54.840 -0.196 0.000 0.858 320 L CB 0.477 42.255 42.059 -0.468 0.000 1.120 320 L HN 0.330 nan 8.230 nan 0.000 0.474 321 V N 3.746 123.681 119.914 0.034 0.000 2.567 321 V HA 0.138 4.379 4.120 0.203 0.000 0.289 321 V C 0.499 176.734 176.094 0.235 0.000 1.049 321 V CA -0.863 61.508 62.300 0.118 0.000 0.969 321 V CB 1.484 33.369 31.823 0.103 0.000 0.995 321 V HN 0.669 nan 8.190 nan 0.000 0.471 322 K N 2.918 123.418 120.400 0.167 0.000 2.472 322 K HA 0.172 4.613 4.320 0.203 0.000 0.280 322 K C 0.921 177.598 176.600 0.128 0.000 1.028 322 K CA 1.099 57.479 56.287 0.156 0.000 1.045 322 K CB 0.004 32.558 32.500 0.091 0.000 0.902 322 K HN 1.184 nan 8.250 nan 0.000 0.478 323 G N 4.527 113.374 108.800 0.079 0.000 2.176 323 G HA2 -0.303 3.779 3.960 0.203 0.000 0.232 323 G HA3 -0.303 3.779 3.960 0.203 0.000 0.232 323 G C 0.380 175.265 174.900 -0.025 0.000 0.986 323 G CA 0.292 45.387 45.100 -0.007 0.000 0.643 323 G HN 0.794 nan 8.290 nan 0.000 0.522 324 F N 0.935 120.896 119.950 0.019 0.000 2.269 324 F HA 0.247 4.896 4.527 0.203 0.000 0.301 324 F C 2.168 177.981 175.800 0.021 0.000 1.082 324 F CA 1.505 59.517 58.000 0.021 0.000 1.360 324 F CB -0.430 38.584 39.000 0.022 0.000 1.041 324 F HN 0.188 nan 8.300 nan 0.000 0.512 325 K N 0.764 120.675 120.400 -0.814 0.000 2.211 325 K HA -0.177 4.264 4.320 0.203 0.000 0.204 325 K C 1.764 178.260 176.600 -0.175 0.000 1.047 325 K CA 1.840 57.825 56.287 -0.503 0.000 0.935 325 K CB -0.327 31.843 32.500 -0.550 0.000 0.728 325 K HN 0.427 nan 8.250 nan 0.000 0.452 326 E N 0.402 120.525 120.200 -0.128 0.000 2.265 326 E HA -0.156 4.315 4.350 0.203 0.000 0.196 326 E C 1.597 178.193 176.600 -0.007 0.000 0.996 326 E CA 0.759 57.127 56.400 -0.053 0.000 0.832 326 E CB 0.167 29.846 29.700 -0.035 0.000 0.756 326 E HN 0.202 nan 8.360 nan 0.000 0.491 327 Q N -0.176 119.638 119.800 0.024 0.000 2.403 327 Q HA 0.061 4.523 4.340 0.203 0.000 0.203 327 Q C 0.191 176.229 176.000 0.063 0.000 0.932 327 Q CA 0.330 56.164 55.803 0.052 0.000 0.945 327 Q CB 0.257 29.043 28.738 0.080 0.000 1.045 327 Q HN 0.156 nan 8.270 nan 0.000 0.511 328 L N 0.311 121.568 121.223 0.056 0.000 2.448 328 L HA 0.301 4.763 4.340 0.203 0.000 0.258 328 L C 0.423 177.326 176.870 0.056 0.000 1.104 328 L CA -0.258 54.629 54.840 0.077 0.000 0.800 328 L CB 0.341 42.455 42.059 0.090 0.000 1.241 328 L HN 0.001 nan 8.230 nan 0.000 0.472 329 Q N -1.104 118.739 119.800 0.072 0.000 2.306 329 Q HA 0.394 4.856 4.340 0.203 0.000 0.265 329 Q C 0.154 176.190 176.000 0.061 0.000 1.022 329 Q CA -0.253 55.582 55.803 0.055 0.000 0.853 329 Q CB 1.856 30.625 28.738 0.053 0.000 1.327 329 Q HN 0.757 nan 8.270 nan 0.000 0.449 330 T N -2.813 111.765 114.554 0.039 0.000 3.040 330 T HA 0.015 4.486 4.350 0.203 0.000 0.250 330 T C 0.595 175.319 174.700 0.039 0.000 1.058 330 T CA 0.038 62.162 62.100 0.040 0.000 0.988 330 T CB 0.010 68.890 68.868 0.019 0.000 0.993 330 T HN 0.605 nan 8.240 nan 0.000 0.519 331 N N 0.630 119.346 118.700 0.027 0.000 2.416 331 N HA 0.217 5.078 4.740 0.203 0.000 0.267 331 N C 0.990 176.496 175.510 -0.006 0.000 1.294 331 N CA -0.600 52.458 53.050 0.013 0.000 0.891 331 N CB -0.033 38.455 38.487 0.002 0.000 1.238 331 N HN 0.224 nan 8.380 nan 0.000 0.508 332 R N 0.287 120.781 120.500 -0.010 0.000 2.092 332 R HA 0.157 4.618 4.340 0.203 0.000 0.231 332 R C 1.586 177.799 176.300 -0.145 0.000 1.119 332 R CA 0.878 56.915 56.100 -0.105 0.000 0.970 332 R CB -0.025 30.145 30.300 -0.218 0.000 0.864 332 R HN 0.224 nan 8.270 nan 0.000 0.440 333 L N 0.561 121.744 121.223 -0.066 0.000 2.083 333 L HA -0.218 4.244 4.340 0.203 0.000 0.209 333 L C 1.731 178.584 176.870 -0.028 0.000 1.083 333 L CA 1.204 56.026 54.840 -0.029 0.000 0.752 333 L CB -0.412 41.685 42.059 0.064 0.000 0.899 333 L HN 0.210 nan 8.230 nan 0.000 0.433 334 D N 0.192 120.581 120.400 -0.018 0.000 2.097 334 D HA -0.172 4.589 4.640 0.203 0.000 0.195 334 D C 2.148 178.428 176.300 -0.034 0.000 0.989 334 D CA 1.149 55.137 54.000 -0.021 0.000 0.827 334 D CB -0.132 40.660 40.800 -0.014 0.000 0.966 334 D HN 0.268 nan 8.370 nan 0.000 0.456 335 K N 0.344 120.717 120.400 -0.043 0.000 2.103 335 K HA -0.061 4.380 4.320 0.203 0.000 0.207 335 K C 2.309 178.875 176.600 -0.056 0.000 1.048 335 K CA 0.549 56.806 56.287 -0.050 0.000 0.930 335 K CB -0.214 32.256 32.500 -0.050 0.000 0.716 335 K HN 0.196 nan 8.250 nan 0.000 0.444 336 L N 1.031 122.217 121.223 -0.063 0.000 2.201 336 L HA -0.152 4.310 4.340 0.203 0.000 0.212 336 L C 2.006 178.849 176.870 -0.045 0.000 1.105 336 L CA 1.130 55.938 54.840 -0.053 0.000 0.775 336 L CB -0.240 41.783 42.059 -0.060 0.000 0.913 336 L HN 0.121 nan 8.230 nan 0.000 0.440 337 K N -0.001 120.376 120.400 -0.039 0.000 2.439 337 K HA -0.063 4.379 4.320 0.203 0.000 0.197 337 K C 1.898 178.473 176.600 -0.041 0.000 1.041 337 K CA 0.501 56.769 56.287 -0.033 0.000 0.970 337 K CB 0.043 32.529 32.500 -0.024 0.000 0.773 337 K HN 0.305 nan 8.250 nan 0.000 0.479 338 R N 0.713 121.182 120.500 -0.051 0.000 2.276 338 R HA 0.042 4.504 4.340 0.203 0.000 0.203 338 R C 0.396 176.644 176.300 -0.086 0.000 1.017 338 R CA 0.138 56.201 56.100 -0.063 0.000 1.010 338 R CB 0.005 30.266 30.300 -0.065 0.000 0.900 338 R HN 0.051 nan 8.270 nan 0.000 0.469 339 R N 1.101 121.549 120.500 -0.087 0.000 2.640 339 R HA 0.005 4.466 4.340 0.203 0.000 0.270 339 R C -0.187 176.045 176.300 -0.113 0.000 1.024 339 R CA 0.513 56.543 56.100 -0.117 0.000 1.085 339 R CB 0.376 30.630 30.300 -0.078 0.000 0.963 339 R HN -0.071 nan 8.270 nan 0.000 0.426 340 T N 5.815 120.255 114.554 -0.189 0.000 2.761 340 T HA 0.177 4.649 4.350 0.203 0.000 0.296 340 T C -2.208 172.510 174.700 0.030 0.000 0.934 340 T CA -1.215 60.820 62.100 -0.108 0.000 1.091 340 T CB 1.127 69.870 68.868 -0.207 0.000 0.896 340 T HN 0.308 nan 8.240 nan 0.000 0.515 341 P HA 0.330 nan 4.420 nan 0.000 0.275 341 P C -0.765 176.599 177.300 0.106 0.000 1.228 341 P CA -0.359 62.773 63.100 0.053 0.000 0.786 341 P CB 0.625 32.340 31.700 0.026 0.000 0.927 342 L N 1.362 122.642 121.223 0.096 0.000 2.346 342 L HA 0.443 4.905 4.340 0.203 0.000 0.274 342 L C 0.559 177.475 176.870 0.077 0.000 1.007 342 L CA -0.830 54.074 54.840 0.107 0.000 0.818 342 L CB 1.894 44.025 42.059 0.120 0.000 1.284 342 L HN 0.376 nan 8.230 nan 0.000 0.424 343 S N 0.626 116.379 115.700 0.087 0.000 2.584 343 S HA 0.150 4.742 4.470 0.203 0.000 0.270 343 S C 1.202 175.880 174.600 0.130 0.000 1.346 343 S CA -0.887 57.364 58.200 0.084 0.000 1.018 343 S CB 1.424 64.672 63.200 0.080 0.000 0.899 343 S HN 0.349 nan 8.310 nan 0.000 0.542 344 V N 1.682 121.676 119.914 0.133 0.000 2.324 344 V HA -0.188 4.053 4.120 0.203 0.000 0.250 344 V C 2.773 179.029 176.094 0.271 0.000 1.060 344 V CA 2.200 64.650 62.300 0.250 0.000 1.042 344 V CB -1.012 30.930 31.823 0.198 0.000 0.650 344 V HN 0.873 nan 8.190 nan 0.000 0.450 345 E N 0.179 120.473 120.200 0.157 0.000 2.118 345 E HA -0.208 4.263 4.350 0.203 0.000 0.195 345 E C 2.004 178.666 176.600 0.102 0.000 0.992 345 E CA 1.302 57.772 56.400 0.116 0.000 0.804 345 E CB -0.356 29.392 29.700 0.080 0.000 0.741 345 E HN 0.635 nan 8.360 nan 0.000 0.458 346 N N 0.266 119.032 118.700 0.110 0.000 2.376 346 N HA -0.108 4.754 4.740 0.203 0.000 0.177 346 N C 1.795 177.344 175.510 0.066 0.000 1.024 346 N CA 0.481 53.579 53.050 0.079 0.000 0.893 346 N CB -0.247 38.287 38.487 0.078 0.000 0.980 346 N HN 0.311 nan 8.380 nan 0.000 0.439 347 Y N 1.964 122.262 120.300 -0.003 0.000 2.224 347 Y HA -0.056 4.615 4.550 0.201 0.000 0.289 347 Y C 1.924 177.862 175.900 0.063 0.000 1.146 347 Y CA 1.442 59.516 58.100 -0.043 0.000 1.182 347 Y CB -0.280 38.144 38.460 -0.060 0.000 0.983 347 Y HN -0.004 nan 8.280 nan 0.000 0.524 348 E N 0.609 120.630 120.200 -0.298 0.000 2.072 348 E HA -0.167 4.304 4.350 0.203 0.000 0.191 348 E C 2.117 178.709 176.600 -0.012 0.000 0.985 348 E CA 1.308 57.581 56.400 -0.212 0.000 0.801 348 E CB -0.073 29.614 29.700 -0.021 0.000 0.750 348 E HN 0.527 nan 8.360 nan 0.000 0.452 349 K N 0.388 120.780 120.400 -0.014 0.000 2.026 349 K HA -0.132 4.310 4.320 0.203 0.000 0.208 349 K C 2.151 178.733 176.600 -0.030 0.000 1.048 349 K CA 1.149 57.443 56.287 0.012 0.000 0.929 349 K CB -0.094 32.427 32.500 0.034 0.000 0.713 349 K HN 0.137 nan 8.250 nan 0.000 0.439 350 I N -0.392 120.113 120.570 -0.108 0.000 2.480 350 I HA -0.174 4.118 4.170 0.203 0.000 0.251 350 I C 2.104 178.075 176.117 -0.243 0.000 1.124 350 I CA 0.519 61.674 61.300 -0.241 0.000 1.444 350 I CB -0.076 37.684 38.000 -0.400 0.000 1.098 350 I HN -0.005 nan 8.210 nan 0.000 0.428 351 F N 0.809 120.464 119.950 -0.492 0.000 2.259 351 F HA -0.053 4.595 4.527 0.202 0.000 0.298 351 F C 1.650 177.005 175.800 -0.740 0.000 1.088 351 F CA 1.306 58.890 58.000 -0.693 0.000 1.358 351 F CB -0.204 38.192 39.000 -1.006 0.000 1.040 351 F HN -0.055 nan 8.300 nan 0.000 0.505 352 F N -0.031 119.834 119.950 -0.142 0.000 2.653 352 F HA 0.164 4.812 4.527 0.202 0.000 0.304 352 F C 0.857 176.574 175.800 -0.138 0.000 1.092 352 F CA -0.384 57.503 58.000 -0.189 0.000 1.279 352 F CB -0.446 38.456 39.000 -0.162 0.000 1.044 352 F HN -0.199 nan 8.300 nan 0.000 0.564 353 E N 2.369 122.556 120.200 -0.021 0.000 2.465 353 E HA 0.019 4.490 4.350 0.203 0.000 0.260 353 E C -0.397 176.197 176.600 -0.010 0.000 0.980 353 E CA 0.261 56.657 56.400 -0.006 0.000 0.927 353 E CB 0.548 30.230 29.700 -0.029 0.000 0.934 353 E HN 0.381 nan 8.360 nan 0.000 0.459 354 E N 1.791 122.012 120.200 0.036 0.000 2.244 354 E HA 0.501 4.972 4.350 0.203 0.000 0.266 354 E C -0.920 175.741 176.600 0.101 0.000 0.914 354 E CA -1.032 55.395 56.400 0.045 0.000 0.794 354 E CB 1.794 31.514 29.700 0.033 0.000 1.210 354 E HN 0.629 nan 8.360 nan 0.000 0.414 355 A N 2.048 124.951 122.820 0.138 0.000 2.407 355 A HA 0.224 4.665 4.320 0.203 0.000 0.248 355 A C -0.156 177.470 177.584 0.069 0.000 1.082 355 A CA 0.109 52.270 52.037 0.205 0.000 0.785 355 A CB 0.597 19.757 19.000 0.267 0.000 1.020 355 A HN 0.590 nan 8.150 nan 0.000 0.489 364 S N 0.051 115.421 115.700 -0.549 0.000 2.739 364 S HA 0.985 5.576 4.470 0.203 0.000 0.306 364 S C -0.767 173.393 174.600 -0.734 0.000 1.115 364 S CA -0.584 57.297 58.200 -0.532 0.000 0.985 364 S CB 1.160 64.221 63.200 -0.231 0.000 1.133 364 S HN 0.986 nan 8.310 nan 0.000 0.541 365 F N -0.502 119.451 119.950 0.006 0.000 2.599 365 F HA 0.710 5.359 4.527 0.203 0.000 0.311 365 F C 0.764 176.573 175.800 0.015 0.000 1.076 365 F CA -0.857 57.172 58.000 0.048 0.000 0.937 365 F CB 1.129 40.184 39.000 0.091 0.000 1.282 365 F HN 0.921 nan 8.300 nan 0.000 0.460 366 K N 0.334 120.856 120.400 0.202 0.000 2.440 366 K HA 0.214 4.656 4.320 0.203 0.000 0.270 366 K C -0.032 176.462 176.600 -0.177 0.000 0.980 366 K CA -0.328 55.893 56.287 -0.109 0.000 0.953 366 K CB -0.072 32.202 32.500 -0.377 0.000 0.925 366 K HN 0.817 nan 8.250 nan 0.000 0.497 367 E N 0.991 121.057 120.200 -0.224 0.000 2.217 367 E HA 0.354 4.826 4.350 0.203 0.000 0.279 367 E C -1.264 175.173 176.600 -0.272 0.000 1.068 367 E CA 0.008 56.331 56.400 -0.129 0.000 0.882 367 E CB 0.051 29.709 29.700 -0.070 0.000 1.039 367 E HN 0.494 nan 8.360 nan 0.000 0.418 368 Y N 1.798 122.151 120.300 0.089 0.000 2.621 368 Y HA 0.247 4.919 4.550 0.204 0.000 0.334 368 Y C 0.400 176.391 175.900 0.152 0.000 1.074 368 Y CA -1.073 57.119 58.100 0.152 0.000 1.149 368 Y CB 1.286 39.831 38.460 0.141 0.000 1.302 368 Y HN 0.420 nan 8.280 nan 0.000 0.501 369 Q N 1.579 121.622 119.800 0.405 0.000 2.313 369 Q HA 0.304 4.765 4.340 0.203 0.000 0.266 369 Q C -0.234 175.851 176.000 0.140 0.000 0.989 369 Q CA 0.056 55.930 55.803 0.120 0.000 0.890 369 Q CB 0.714 29.325 28.738 -0.211 0.000 1.200 369 Q HN 0.804 nan 8.270 nan 0.000 0.396 370 T N -1.511 113.078 114.554 0.058 0.000 2.804 370 T HA 0.684 5.156 4.350 0.203 0.000 0.290 370 T C 0.334 175.024 174.700 -0.015 0.000 1.099 370 T CA -0.407 61.719 62.100 0.044 0.000 1.011 370 T CB 1.510 70.420 68.868 0.070 0.000 1.291 370 T HN 0.537 nan 8.240 nan 0.000 0.523 371 G N 0.187 108.977 108.800 -0.017 0.000 2.494 371 G HA2 0.511 4.593 3.960 0.203 0.000 0.270 371 G HA3 0.511 4.593 3.960 0.203 0.000 0.270 371 G C -1.275 173.578 174.900 -0.077 0.000 1.423 371 G CA -1.028 44.043 45.100 -0.048 0.000 1.055 371 G HN 0.643 nan 8.290 nan 0.000 0.536 372 P HA 0.021 nan 4.420 nan 0.000 0.225 372 P C -0.345 176.648 177.300 -0.511 0.000 1.148 372 P CA 0.960 63.836 63.100 -0.372 0.000 0.779 372 P CB 0.059 31.431 31.700 -0.545 0.000 0.780 373 F N 0.004 119.945 119.950 -0.015 0.000 2.561 373 F HA 0.695 5.347 4.527 0.208 0.000 0.321 373 F C 0.305 176.123 175.800 0.031 0.000 1.065 373 F CA -1.093 56.911 58.000 0.007 0.000 0.934 373 F CB 1.774 40.764 39.000 -0.016 0.000 1.215 373 F HN -0.190 nan 8.300 nan 0.000 0.471 374 A N 1.312 124.292 122.820 0.266 0.000 2.606 374 A HA 0.670 5.112 4.320 0.203 0.000 0.293 374 A C -2.083 175.627 177.584 0.210 0.000 1.082 374 A CA -0.772 51.377 52.037 0.187 0.000 0.685 374 A CB 1.433 20.500 19.000 0.112 0.000 1.284 374 A HN 0.745 nan 8.150 nan 0.000 0.408 375 L N 1.481 122.763 121.223 0.099 0.000 2.385 375 L HA 0.352 4.813 4.340 0.203 0.000 0.281 375 L C 0.931 177.785 176.870 -0.026 0.000 1.106 375 L CA 0.281 55.053 54.840 -0.113 0.000 0.856 375 L CB 0.094 41.989 42.059 -0.274 0.000 1.186 375 L HN 0.674 nan 8.230 nan 0.000 0.453 376 K N 3.822 124.232 120.400 0.017 0.000 2.116 376 K HA 0.071 4.512 4.320 0.203 0.000 0.203 376 K C -0.020 176.719 176.600 0.231 0.000 1.052 376 K CA 1.104 57.460 56.287 0.115 0.000 0.952 376 K CB 0.002 32.541 32.500 0.066 0.000 0.729 376 K HN 0.912 nan 8.250 nan 0.000 0.446 377 E N -1.155 119.166 120.200 0.202 0.000 2.421 377 E HA 0.324 4.796 4.350 0.203 0.000 0.276 377 E C -1.080 175.562 176.600 0.069 0.000 1.154 377 E CA -0.653 55.819 56.400 0.120 0.000 0.883 377 E CB 0.631 30.308 29.700 -0.038 0.000 1.429 377 E HN -0.159 nan 8.360 nan 0.000 0.436 378 I N 1.056 121.592 120.570 -0.057 0.000 2.389 378 I HA 0.500 4.792 4.170 0.203 0.000 0.288 378 I C -0.425 175.652 176.117 -0.068 0.000 0.999 378 I CA -0.859 60.417 61.300 -0.040 0.000 1.129 378 I CB 1.330 39.315 38.000 -0.026 0.000 1.288 378 I HN 0.604 nan 8.210 nan 0.000 0.444 379 L N 6.065 127.271 121.223 -0.029 0.000 2.264 379 L HA 0.537 4.998 4.340 0.203 0.000 0.287 379 L C 0.593 177.472 176.870 0.014 0.000 1.039 379 L CA -0.970 53.858 54.840 -0.020 0.000 0.829 379 L CB 0.431 42.489 42.059 -0.003 0.000 1.211 379 L HN 0.542 nan 8.230 nan 0.000 0.427 380 E N 2.185 122.377 120.200 -0.013 0.000 2.558 380 E HA 0.021 4.492 4.350 0.203 0.000 0.255 380 E C -0.308 176.458 176.600 0.278 0.000 0.968 380 E CA 0.477 56.872 56.400 -0.008 0.000 0.939 380 E CB 0.165 29.766 29.700 -0.165 0.000 0.921 380 E HN 0.844 nan 8.360 nan 0.000 0.477 381 H N 0.966 120.042 119.070 0.011 0.000 2.452 381 H HA 0.205 4.882 4.556 0.203 0.000 0.240 381 H C 0.553 175.898 175.328 0.028 0.000 1.498 381 H CA -0.425 55.631 56.048 0.013 0.000 1.142 381 H CB 0.011 29.783 29.762 0.017 0.000 1.599 381 H HN 0.541 nan 8.280 nan 0.000 0.527 382 Q N 1.938 121.824 119.800 0.142 0.000 2.279 382 Q HA 0.255 4.716 4.340 0.203 0.000 0.256 382 Q C 0.246 176.273 176.000 0.046 0.000 0.937 382 Q CA -0.797 55.073 55.803 0.111 0.000 0.933 382 Q CB 0.439 29.239 28.738 0.102 0.000 1.189 382 Q HN 0.616 nan 8.270 nan 0.000 0.417 383 R N 1.608 122.112 120.500 0.007 0.000 2.401 383 R HA 0.301 4.763 4.340 0.203 0.000 0.299 383 R C -0.670 175.450 176.300 -0.300 0.000 1.064 383 R CA -0.354 55.614 56.100 -0.220 0.000 1.000 383 R CB 0.240 30.297 30.300 -0.404 0.000 0.973 383 R HN 0.602 nan 8.270 nan 0.000 0.438 384 I N 4.405 124.803 120.570 -0.286 0.000 2.315 384 I HA 0.191 4.482 4.170 0.203 0.000 0.291 384 I C -0.403 175.524 176.117 -0.318 0.000 1.006 384 I CA -0.499 60.691 61.300 -0.183 0.000 1.265 384 I CB 0.413 38.385 38.000 -0.046 0.000 1.387 384 I HN 0.387 nan 8.210 nan 0.000 0.475 385 Y N 3.749 124.047 120.300 -0.004 0.000 2.549 385 Y HA 0.872 5.545 4.550 0.205 0.000 0.339 385 Y C 0.772 176.711 175.900 0.064 0.000 1.053 385 Y CA -0.739 57.362 58.100 0.001 0.000 1.105 385 Y CB 2.241 40.663 38.460 -0.062 0.000 1.258 385 Y HN 0.636 nan 8.280 nan 0.000 0.478 386 G N 0.728 109.704 108.800 0.293 0.000 2.559 386 G HA2 0.361 4.443 3.960 0.203 0.000 0.291 386 G HA3 0.361 4.443 3.960 0.203 0.000 0.291 386 G C -1.890 173.178 174.900 0.279 0.000 1.424 386 G CA -1.322 43.930 45.100 0.254 0.000 0.786 386 G HN 0.362 nan 8.290 nan 0.000 0.485 387 K N 0.051 120.571 120.400 0.200 0.000 2.382 387 K HA 0.416 4.857 4.320 0.203 0.000 0.275 387 K C 0.019 176.608 176.600 -0.018 0.000 1.009 387 K CA -0.319 55.963 56.287 -0.008 0.000 0.970 387 K CB 1.870 34.327 32.500 -0.072 0.000 0.934 387 K HN 0.183 nan 8.250 nan 0.000 0.479 388 V N 0.000 119.867 119.914 -0.078 0.000 2.409 388 V HA 0.000 4.242 4.120 0.203 0.000 0.244 388 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 388 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 388 V HN 0.000 nan 8.190 nan 0.000 0.556