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 3pu4_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPXXXX XXXXTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 3 V N 0.406 120.318 119.914 -0.003 0.000 2.794 3 V HA -0.065 4.055 4.120 0.001 0.000 0.260 3 V C 1.333 177.425 176.094 -0.003 0.000 1.103 3 V CA 1.882 64.180 62.300 -0.003 0.000 1.125 3 V CB -0.519 31.302 31.823 -0.003 0.000 0.702 3 V HN 0.714 nan 8.190 nan 0.000 0.494 4 T N 0.443 114.996 114.554 -0.002 0.000 2.840 4 T HA 0.599 4.950 4.350 0.001 0.000 0.287 4 T C -1.062 173.637 174.700 -0.002 0.000 0.991 4 T CA -0.356 61.743 62.100 -0.002 0.000 0.964 4 T CB 1.439 70.305 68.868 -0.002 0.000 0.954 4 T HN -0.065 nan 8.240 nan 0.000 0.438 5 V N 6.460 126.373 119.914 -0.001 0.000 2.487 5 V HA 0.556 4.676 4.120 0.001 0.000 0.298 5 V C -0.374 175.719 176.094 -0.001 0.000 1.028 5 V CA -0.924 61.376 62.300 -0.001 0.000 0.860 5 V CB 1.758 33.580 31.823 -0.001 0.000 0.991 5 V HN 0.871 nan 8.190 nan 0.000 0.427 6 K N 3.533 123.933 120.400 -0.001 0.000 2.208 6 K HA 0.712 5.032 4.320 0.001 0.000 0.247 6 K C -0.469 176.131 176.600 -0.000 0.000 0.953 6 K CA -0.946 55.341 56.287 -0.000 0.000 0.837 6 K CB 2.158 34.657 32.500 -0.001 0.000 1.131 6 K HN 0.529 nan 8.250 nan 0.000 0.431 7 R N 3.134 123.634 120.500 -0.000 0.000 2.202 7 R HA 0.142 4.482 4.340 0.001 0.000 0.334 7 R C 1.239 177.539 176.300 0.000 0.000 1.036 7 R CA -0.320 55.781 56.100 0.000 0.000 0.878 7 R CB 0.331 30.631 30.300 0.000 0.000 1.067 7 R HN 0.969 nan 8.270 nan 0.000 0.457 8 I N 3.721 124.292 120.570 0.000 0.000 2.151 8 I HA -0.265 3.905 4.170 0.001 0.000 0.243 8 I C 1.377 177.494 176.117 0.000 0.000 1.080 8 I CA 1.229 62.529 61.300 0.000 0.000 1.339 8 I CB -0.204 37.796 38.000 0.000 0.000 1.039 8 I HN 0.608 nan 8.210 nan 0.000 0.409 9 I N 2.636 123.206 120.570 0.000 0.000 2.300 9 I HA -0.263 3.907 4.170 0.001 0.000 0.252 9 I C 1.236 177.353 176.117 0.000 0.000 1.119 9 I CA 2.417 63.717 61.300 0.000 0.000 1.384 9 I CB -1.148 36.852 38.000 0.001 0.000 1.062 9 I HN 0.752 nan 8.210 nan 0.000 0.426 10 D N -2.350 118.050 120.400 0.000 0.000 2.615 10 D HA -0.006 4.635 4.640 0.001 0.000 0.274 10 D C 0.234 176.534 176.300 -0.000 0.000 1.512 10 D CA -0.224 53.776 54.000 0.000 0.000 0.803 10 D CB -0.751 40.049 40.800 0.000 0.000 1.182 10 D HN 0.110 nan 8.370 nan 0.000 0.473 11 N N 0.653 119.353 118.700 -0.000 0.000 2.696 11 N HA -0.169 4.571 4.740 0.001 0.000 0.249 11 N C -0.392 175.117 175.510 -0.000 0.000 1.090 11 N CA 1.661 54.711 53.050 -0.000 0.000 0.716 11 N CB -1.981 36.506 38.487 -0.000 0.000 1.020 11 N HN 0.718 nan 8.380 nan 0.000 0.548 12 T N -2.771 111.783 114.554 -0.000 0.000 2.907 12 T HA 0.581 4.931 4.350 0.001 0.000 0.284 12 T C 0.730 175.430 174.700 -0.000 0.000 1.004 12 T CA -0.897 61.202 62.100 -0.000 0.000 1.063 12 T CB 2.344 71.212 68.868 -0.000 0.000 0.992 12 T HN 0.081 nan 8.240 nan 0.000 0.483 13 V N 2.272 122.186 119.914 -0.001 0.000 2.530 13 V HA 0.533 4.654 4.120 0.001 0.000 0.282 13 V C 0.246 176.340 176.094 -0.001 0.000 1.048 13 V CA -1.005 61.295 62.300 -0.001 0.000 0.997 13 V CB 0.207 32.029 31.823 -0.001 0.000 0.987 13 V HN 0.988 nan 8.190 nan 0.000 0.477 14 I N 4.126 124.696 120.570 -0.001 0.000 2.493 14 I HA 0.584 4.754 4.170 0.001 0.000 0.298 14 I C -0.687 175.430 176.117 -0.001 0.000 0.998 14 I CA -0.813 60.487 61.300 -0.001 0.000 1.137 14 I CB 2.070 40.070 38.000 -0.001 0.000 1.310 14 I HN 0.512 nan 8.210 nan 0.000 0.445 15 V N 7.757 127.670 119.914 -0.001 0.000 2.250 15 V HA 0.321 4.442 4.120 0.001 0.000 0.268 15 V C -2.276 173.816 176.094 -0.002 0.000 1.043 15 V CA -1.494 60.805 62.300 -0.002 0.000 0.814 15 V CB 0.385 32.207 31.823 -0.002 0.000 1.072 15 V HN 0.641 nan 8.190 nan 0.000 0.451 16 P HA 0.242 nan 4.420 nan 0.000 0.262 16 P C -0.459 176.839 177.300 -0.003 0.000 1.199 16 P CA 0.225 63.323 63.100 -0.002 0.000 0.763 16 P CB 0.266 31.964 31.700 -0.003 0.000 0.790 17 K N 3.211 123.609 120.400 -0.003 0.000 2.512 17 K HA 0.847 5.167 4.320 0.001 0.000 0.263 17 K C -0.944 175.654 176.600 -0.004 0.000 0.966 17 K CA -1.202 55.083 56.287 -0.004 0.000 0.851 17 K CB 2.091 34.589 32.500 -0.003 0.000 1.395 17 K HN 0.334 nan 8.250 nan 0.000 0.440 18 L N -1.863 119.358 121.223 -0.004 0.000 2.465 18 L HA 0.650 4.990 4.340 0.001 0.000 0.257 18 L C -2.643 174.224 176.870 -0.005 0.000 0.988 18 L CA -2.155 52.683 54.840 -0.004 0.000 0.827 18 L CB 1.050 43.106 42.059 -0.005 0.000 1.397 18 L HN 0.461 nan 8.230 nan 0.000 0.410 19 P HA 0.118 nan 4.420 nan 0.000 0.263 19 P C -0.358 176.938 177.300 -0.005 0.000 1.162 19 P CA 0.294 63.391 63.100 -0.004 0.000 0.758 19 P CB 0.411 32.109 31.700 -0.003 0.000 0.773 20 A N 2.829 125.646 122.820 -0.005 0.000 2.440 20 A HA 0.281 4.601 4.320 0.001 0.000 0.251 20 A C 0.399 177.979 177.584 -0.007 0.000 1.089 20 A CA -0.170 51.864 52.037 -0.006 0.000 0.779 20 A CB -0.078 18.919 19.000 -0.005 0.000 1.022 20 A HN 0.603 nan 8.150 nan 0.000 0.492 21 N N 0.679 119.374 118.700 -0.008 0.000 2.335 21 N HA 0.462 5.202 4.740 0.001 0.000 0.304 21 N C 0.066 175.570 175.510 -0.011 0.000 1.135 21 N CA -0.328 52.716 53.050 -0.010 0.000 0.817 21 N CB 2.078 40.558 38.487 -0.012 0.000 1.294 21 N HN 0.697 nan 8.380 nan 0.000 0.497 22 E N 0.015 120.209 120.200 -0.011 0.000 2.872 22 E HA 0.103 4.454 4.350 0.001 0.000 0.221 22 E C -1.104 175.486 176.600 -0.017 0.000 1.119 22 E CA 0.330 56.723 56.400 -0.012 0.000 1.048 22 E CB -0.310 29.385 29.700 -0.009 0.000 2.574 22 E HN 0.751 nan 8.360 nan 0.000 0.568 23 D N 1.585 121.974 120.400 -0.018 0.000 3.137 23 D HA -0.160 4.481 4.640 0.001 0.000 0.196 23 D C -2.315 173.964 176.300 -0.035 0.000 1.270 23 D CA 0.161 54.146 54.000 -0.026 0.000 0.716 23 D CB -1.537 39.247 40.800 -0.027 0.000 0.891 23 D HN 0.009 nan 8.370 nan 0.000 0.396 24 P HA 0.220 nan 4.420 nan 0.000 0.275 24 P C 0.451 177.715 177.300 -0.060 0.000 1.227 24 P CA -0.846 62.234 63.100 -0.033 0.000 0.781 24 P CB 1.171 32.864 31.700 -0.011 0.000 0.906 25 V N -0.033 119.819 119.914 -0.102 0.000 3.133 25 V HA 0.386 4.506 4.120 0.001 0.000 0.305 25 V C 0.013 176.006 176.094 -0.169 0.000 1.084 25 V CA -0.316 61.867 62.300 -0.195 0.000 1.089 25 V CB 0.315 31.915 31.823 -0.372 0.000 1.073 25 V HN 0.432 nan 8.190 nan 0.000 0.477 26 E N 1.176 121.252 120.200 -0.207 0.000 2.218 26 E HA 0.492 4.843 4.350 0.001 0.000 0.263 26 E C -1.628 174.883 176.600 -0.148 0.000 0.879 26 E CA -0.428 55.914 56.400 -0.096 0.000 0.762 26 E CB 1.715 31.394 29.700 -0.036 0.000 1.166 26 E HN 0.728 nan 8.360 nan 0.000 0.415 27 Y N 2.242 122.540 120.300 -0.004 0.000 2.298 27 Y HA 0.148 4.698 4.550 0.001 0.000 0.329 27 Y C -1.379 174.553 175.900 0.052 0.000 1.293 27 Y CA -1.828 56.297 58.100 0.043 0.000 1.388 27 Y CB 0.195 38.702 38.460 0.079 0.000 1.309 27 Y HN 0.483 nan 8.280 nan 0.000 0.544 28 P HA -0.165 nan 4.420 nan 0.000 0.213 28 P C 1.192 178.480 177.300 -0.020 0.000 1.170 28 P CA 2.343 65.450 63.100 0.012 0.000 0.889 28 P CB -0.049 31.680 31.700 0.048 0.000 0.782 29 A N 0.581 123.497 122.820 0.159 0.000 1.870 29 A HA -0.231 4.090 4.320 0.001 0.000 0.219 29 A C 1.126 178.855 177.584 0.241 0.000 1.224 29 A CA 2.208 54.429 52.037 0.305 0.000 0.650 29 A CB -2.018 17.273 19.000 0.484 0.000 0.836 29 A HN 0.156 nan 8.150 nan 0.000 0.454 30 D N -1.858 118.666 120.400 0.208 0.000 2.886 30 D HA 0.176 4.817 4.640 0.001 0.000 0.226 30 D C 0.142 176.529 176.300 0.146 0.000 1.117 30 D CA 0.779 54.870 54.000 0.151 0.000 1.121 30 D CB -0.416 40.467 40.800 0.139 0.000 1.186 30 D HN 0.705 nan 8.370 nan 0.000 0.440 31 Y N -1.409 118.855 120.300 -0.059 0.000 2.811 31 Y HA 0.110 4.661 4.550 0.001 0.000 0.256 31 Y C 0.733 176.461 175.900 -0.288 0.000 1.135 31 Y CA -0.233 57.739 58.100 -0.212 0.000 1.178 31 Y CB -0.219 38.022 38.460 -0.365 0.000 1.385 31 Y HN -0.086 nan 8.280 nan 0.000 0.498 32 F N 2.482 122.443 119.950 0.018 0.000 2.773 32 F HA 0.128 4.655 4.527 0.001 0.000 0.299 32 F C 1.997 177.743 175.800 -0.090 0.000 1.204 32 F CA 0.841 58.783 58.000 -0.097 0.000 1.454 32 F CB -0.265 38.754 39.000 0.031 0.000 1.117 32 F HN 0.054 nan 8.300 nan 0.000 0.590 33 R N 0.281 120.799 120.500 0.031 0.000 2.070 33 R HA -0.106 4.234 4.340 0.001 0.000 0.227 33 R C 2.022 178.260 176.300 -0.104 0.000 1.147 33 R CA 1.212 57.307 56.100 -0.008 0.000 0.924 33 R CB -0.261 30.038 30.300 -0.002 0.000 0.827 33 R HN 0.044 nan 8.270 nan 0.000 0.431 34 K N 0.852 121.123 120.400 -0.216 0.000 1.980 34 K HA -0.109 4.211 4.320 0.001 0.000 0.229 34 K C 1.352 177.778 176.600 -0.289 0.000 1.026 34 K CA 1.342 57.470 56.287 -0.266 0.000 1.055 34 K CB -0.724 31.558 32.500 -0.363 0.000 0.741 34 K HN 0.004 nan 8.250 nan 0.000 0.448 35 S N -0.349 115.058 115.700 -0.488 0.000 2.617 35 S HA 0.177 4.648 4.470 0.001 0.000 0.259 35 S C 0.310 174.778 174.600 -0.221 0.000 1.301 35 S CA -0.107 57.876 58.200 -0.363 0.000 0.984 35 S CB 0.570 63.499 63.200 -0.451 0.000 0.954 35 S HN 0.260 nan 8.310 nan 0.000 0.572 36 K N 0.700 121.055 120.400 -0.076 0.000 2.734 36 K HA 0.286 4.606 4.320 0.001 0.000 0.200 36 K C -1.184 175.466 176.600 0.082 0.000 1.120 36 K CA -0.203 56.132 56.287 0.079 0.000 1.067 36 K CB 0.178 32.704 32.500 0.044 0.000 0.771 36 K HN 0.744 nan 8.250 nan 0.000 0.481 37 E N -0.353 119.862 120.200 0.025 0.000 2.375 37 E HA 0.240 4.591 4.350 0.001 0.000 0.280 37 E C -1.117 175.444 176.600 -0.064 0.000 0.972 37 E CA -1.152 55.242 56.400 -0.010 0.000 0.782 37 E CB 1.044 30.719 29.700 -0.042 0.000 1.229 37 E HN 0.085 nan 8.360 nan 0.000 0.439 38 I N 0.212 120.705 120.570 -0.129 0.000 2.337 38 I HA 0.427 4.597 4.170 0.001 0.000 0.285 38 I C -2.614 173.382 176.117 -0.202 0.000 1.041 38 I CA -2.528 58.656 61.300 -0.193 0.000 1.199 38 I CB 1.074 38.848 38.000 -0.376 0.000 1.370 38 I HN 0.274 nan 8.210 nan 0.000 0.470 39 P HA 0.075 nan 4.420 nan 0.000 0.271 39 P C -0.926 176.088 177.300 -0.477 0.000 1.226 39 P CA -0.029 62.838 63.100 -0.389 0.000 0.765 39 P CB 1.260 32.655 31.700 -0.508 0.000 0.835 40 L N 5.409 126.383 121.223 -0.416 0.000 2.366 40 L HA 0.297 4.638 4.340 0.001 0.000 0.266 40 L C -0.548 176.137 176.870 -0.308 0.000 1.010 40 L CA -1.088 53.577 54.840 -0.292 0.000 0.879 40 L CB 0.376 42.379 42.059 -0.094 0.000 1.228 40 L HN 0.260 nan 8.230 nan 0.000 0.439 41 Y N 4.560 124.817 120.300 -0.072 0.000 2.734 41 Y HA 0.115 4.665 4.550 0.001 0.000 0.353 41 Y C 0.784 176.604 175.900 -0.134 0.000 1.244 41 Y CA -0.690 57.349 58.100 -0.102 0.000 1.950 41 Y CB -0.635 37.781 38.460 -0.074 0.000 2.028 41 Y HN 0.333 nan 8.280 nan 0.000 0.421 42 I N 2.725 123.229 120.570 -0.110 0.000 2.494 42 I HA -0.070 4.100 4.170 0.001 0.000 0.289 42 I C 0.682 176.703 176.117 -0.159 0.000 1.106 42 I CA 0.277 61.458 61.300 -0.198 0.000 1.369 42 I CB 0.072 37.780 38.000 -0.487 0.000 1.410 42 I HN 0.557 nan 8.210 nan 0.000 0.523 43 N N 4.376 123.017 118.700 -0.098 0.000 2.226 43 N HA 0.099 4.840 4.740 0.001 0.000 0.250 43 N C 0.243 175.700 175.510 -0.088 0.000 1.276 43 N CA 0.191 53.191 53.050 -0.084 0.000 0.924 43 N CB -0.372 38.068 38.487 -0.079 0.000 1.162 43 N HN 0.559 nan 8.380 nan 0.000 0.416 44 T N -0.069 114.442 114.554 -0.072 0.000 2.809 44 T HA -0.039 4.312 4.350 0.001 0.000 0.283 44 T C -0.020 174.660 174.700 -0.034 0.000 1.031 44 T CA 0.419 62.490 62.100 -0.049 0.000 1.135 44 T CB -0.294 68.550 68.868 -0.040 0.000 1.070 44 T HN 0.296 nan 8.240 nan 0.000 0.488 45 T N 3.702 118.245 114.554 -0.019 0.000 3.327 45 T HA 0.401 4.751 4.350 0.001 0.000 0.373 45 T C -0.062 174.653 174.700 0.025 0.000 1.589 45 T CA -0.886 61.215 62.100 0.001 0.000 1.497 45 T CB 0.451 69.310 68.868 -0.016 0.000 1.032 45 T HN 0.424 nan 8.240 nan 0.000 0.640 46 K N 1.311 121.739 120.400 0.048 0.000 2.416 46 K HA 0.689 5.010 4.320 0.001 0.000 0.244 46 K C 0.587 177.234 176.600 0.078 0.000 1.044 46 K CA -0.839 55.487 56.287 0.066 0.000 0.972 46 K CB 0.493 33.047 32.500 0.089 0.000 1.286 46 K HN 0.342 nan 8.250 nan 0.000 0.500 47 S N 0.794 116.544 115.700 0.083 0.000 2.563 47 S HA 0.013 4.483 4.470 0.001 0.000 0.284 47 S C 1.139 175.795 174.600 0.093 0.000 1.331 47 S CA -0.414 57.830 58.200 0.073 0.000 1.047 47 S CB 0.101 63.337 63.200 0.060 0.000 0.859 47 S HN 0.408 nan 8.310 nan 0.000 0.514 48 L N 4.098 125.367 121.223 0.076 0.000 2.072 48 L HA -0.008 4.332 4.340 0.001 0.000 0.205 48 L C 2.888 179.828 176.870 0.118 0.000 1.079 48 L CA 1.829 56.730 54.840 0.100 0.000 0.752 48 L CB -2.514 39.575 42.059 0.049 0.000 0.906 48 L HN 0.907 nan 8.230 nan 0.000 0.436 49 S N 0.114 115.855 115.700 0.068 0.000 2.387 49 S HA -0.217 4.254 4.470 0.001 0.000 0.230 49 S C 1.617 176.220 174.600 0.005 0.000 1.035 49 S CA 1.768 59.990 58.200 0.037 0.000 1.014 49 S CB -0.137 63.072 63.200 0.015 0.000 0.836 49 S HN 0.418 nan 8.310 nan 0.000 0.466 50 D N 1.181 121.593 120.400 0.020 0.000 2.084 50 D HA -0.036 4.605 4.640 0.001 0.000 0.196 50 D C 2.086 178.377 176.300 -0.016 0.000 0.985 50 D CA 1.211 55.191 54.000 -0.034 0.000 0.826 50 D CB -0.628 40.242 40.800 0.118 0.000 0.978 50 D HN 0.389 nan 8.370 nan 0.000 0.456 51 L N 0.627 121.960 121.223 0.183 0.000 2.013 51 L HA -0.191 4.149 4.340 0.001 0.000 0.212 51 L C 2.686 179.600 176.870 0.073 0.000 1.073 51 L CA 1.177 56.159 54.840 0.237 0.000 0.753 51 L CB -0.413 41.814 42.059 0.281 0.000 0.890 51 L HN 0.002 nan 8.230 nan 0.000 0.432 52 R N 0.124 120.677 120.500 0.088 0.000 2.153 52 R HA -0.209 4.131 4.340 0.001 0.000 0.252 52 R C 2.132 178.352 176.300 -0.133 0.000 1.158 52 R CA 1.752 57.800 56.100 -0.087 0.000 0.975 52 R CB -0.525 29.818 30.300 0.071 0.000 0.871 52 R HN 0.473 nan 8.270 nan 0.000 0.450 53 G N -0.448 108.269 108.800 -0.138 0.000 2.464 53 G HA2 -0.268 3.693 3.960 0.001 0.000 0.214 53 G HA3 -0.268 3.693 3.960 0.001 0.000 0.214 53 G C 0.974 175.763 174.900 -0.185 0.000 1.218 53 G CA 0.813 45.790 45.100 -0.205 0.000 0.794 53 G HN 0.366 nan 8.290 nan 0.000 0.542 54 Y N 1.248 121.455 120.300 -0.155 0.000 2.181 54 Y HA -0.209 4.341 4.550 0.001 0.000 0.284 54 Y C 3.060 178.886 175.900 -0.124 0.000 1.179 54 Y CA 1.487 59.466 58.100 -0.201 0.000 1.179 54 Y CB -0.783 37.365 38.460 -0.519 0.000 0.973 54 Y HN 0.164 nan 8.280 nan 0.000 0.519 55 V N -2.835 117.075 119.914 -0.008 0.000 2.256 55 V HA -0.245 3.875 4.120 0.001 0.000 0.240 55 V C 1.935 178.016 176.094 -0.021 0.000 1.036 55 V CA 1.439 63.710 62.300 -0.047 0.000 1.008 55 V CB -1.642 30.046 31.823 -0.226 0.000 0.648 55 V HN 0.278 nan 8.190 nan 0.000 0.453 56 Y N 1.559 121.758 120.300 -0.168 0.000 2.219 56 Y HA -0.303 4.248 4.550 0.001 0.000 0.283 56 Y C 2.811 178.676 175.900 -0.059 0.000 1.191 56 Y CA 2.520 60.551 58.100 -0.115 0.000 1.199 56 Y CB -0.280 38.118 38.460 -0.103 0.000 0.972 56 Y HN 0.474 nan 8.280 nan 0.000 0.527 57 Q N -0.704 119.187 119.800 0.152 0.000 1.922 57 Q HA -0.093 4.247 4.340 0.001 0.000 0.201 57 Q C 2.585 178.612 176.000 0.044 0.000 0.979 57 Q CA 1.346 57.206 55.803 0.096 0.000 0.841 57 Q CB -0.806 27.966 28.738 0.057 0.000 0.903 57 Q HN 0.513 nan 8.270 nan 0.000 0.431 58 G N 1.671 110.509 108.800 0.063 0.000 2.550 58 G HA2 -0.290 3.670 3.960 0.001 0.000 0.222 58 G HA3 -0.290 3.670 3.960 0.001 0.000 0.222 58 G C 1.450 176.379 174.900 0.047 0.000 1.113 58 G CA 1.174 46.319 45.100 0.075 0.000 0.748 58 G HN 0.318 nan 8.290 nan 0.000 0.585 59 L N -0.333 120.899 121.223 0.013 0.000 1.973 59 L HA -0.037 4.303 4.340 0.001 0.000 0.208 59 L C 3.013 179.828 176.870 -0.091 0.000 1.073 59 L CA 1.613 56.440 54.840 -0.022 0.000 0.746 59 L CB -0.435 41.578 42.059 -0.076 0.000 0.891 59 L HN 0.166 nan 8.230 nan 0.000 0.433 60 K N -0.412 119.908 120.400 -0.135 0.000 2.160 60 K HA -0.207 4.114 4.320 0.001 0.000 0.206 60 K C 2.319 178.882 176.600 -0.061 0.000 1.047 60 K CA 1.600 57.817 56.287 -0.116 0.000 0.930 60 K CB -0.228 32.215 32.500 -0.095 0.000 0.720 60 K HN 0.274 nan 8.250 nan 0.000 0.450 61 S N -0.551 115.132 115.700 -0.029 0.000 2.349 61 S HA -0.122 4.349 4.470 0.001 0.000 0.216 61 S C 1.472 176.054 174.600 -0.030 0.000 1.033 61 S CA 1.949 60.142 58.200 -0.011 0.000 1.021 61 S CB -0.171 63.039 63.200 0.017 0.000 0.968 61 S HN 0.504 nan 8.310 nan 0.000 0.426 62 G N 1.305 110.084 108.800 -0.035 0.000 2.276 62 G HA2 -0.005 3.955 3.960 0.001 0.000 0.177 62 G HA3 -0.005 3.955 3.960 0.001 0.000 0.177 62 G C -0.381 174.505 174.900 -0.023 0.000 1.017 62 G CA 0.168 45.233 45.100 -0.058 0.000 0.750 62 G HN 1.073 nan 8.290 nan 0.000 0.506 63 N N -1.180 117.533 118.700 0.022 0.000 2.710 63 N HA 0.552 5.292 4.740 0.001 0.000 0.257 63 N C -2.064 173.508 175.510 0.104 0.000 1.140 63 N CA 0.008 53.096 53.050 0.063 0.000 0.953 63 N CB 2.202 40.718 38.487 0.049 0.000 1.664 63 N HN 0.933 nan 8.380 nan 0.000 0.497 64 V N 0.711 120.717 119.914 0.152 0.000 2.950 64 V HA 0.448 4.569 4.120 0.001 0.000 0.295 64 V C -0.675 175.512 176.094 0.156 0.000 1.297 64 V CA -0.460 61.941 62.300 0.168 0.000 0.962 64 V CB 1.744 33.677 31.823 0.183 0.000 1.081 64 V HN 0.962 nan 8.190 nan 0.000 0.432 65 S N 4.807 120.576 115.700 0.115 0.000 2.549 65 S HA 0.146 4.616 4.470 0.001 0.000 0.286 65 S C 1.040 175.599 174.600 -0.069 0.000 1.314 65 S CA 0.467 58.665 58.200 -0.003 0.000 1.062 65 S CB 0.774 63.875 63.200 -0.165 0.000 0.865 65 S HN 0.980 nan 8.310 nan 0.000 0.498 66 I N 6.507 127.002 120.570 -0.125 0.000 2.208 66 I HA -0.150 4.020 4.170 0.001 0.000 0.245 66 I C 1.858 177.829 176.117 -0.243 0.000 1.097 66 I CA 1.433 62.543 61.300 -0.318 0.000 1.363 66 I CB -0.375 37.455 38.000 -0.284 0.000 1.051 66 I HN 0.810 nan 8.210 nan 0.000 0.413 67 I N 0.001 120.458 120.570 -0.187 0.000 2.236 67 I HA -0.390 3.780 4.170 0.001 0.000 0.249 67 I C 2.460 178.495 176.117 -0.136 0.000 1.102 67 I CA 2.029 63.222 61.300 -0.179 0.000 1.365 67 I CB -1.770 36.085 38.000 -0.242 0.000 1.051 67 I HN 0.440 nan 8.210 nan 0.000 0.420 68 H N -0.364 118.634 119.070 -0.121 0.000 2.333 68 H HA -0.103 4.454 4.556 0.001 0.000 0.302 68 H C 2.417 177.718 175.328 -0.044 0.000 1.075 68 H CA 1.343 57.337 56.048 -0.090 0.000 1.348 68 H CB 0.097 29.802 29.762 -0.094 0.000 1.393 68 H HN 0.123 nan 8.280 nan 0.000 0.509 69 V N 1.359 121.279 119.914 0.009 0.000 2.332 69 V HA -0.290 3.830 4.120 0.001 0.000 0.248 69 V C 1.585 177.687 176.094 0.013 0.000 1.055 69 V CA 2.019 64.287 62.300 -0.053 0.000 1.038 69 V CB -0.404 31.196 31.823 -0.373 0.000 0.651 69 V HN 0.511 nan 8.190 nan 0.000 0.450 70 N N 0.213 118.878 118.700 -0.058 0.000 2.037 70 N HA -0.199 4.541 4.740 0.001 0.000 0.196 70 N C 1.969 177.514 175.510 0.058 0.000 1.034 70 N CA 2.037 55.099 53.050 0.021 0.000 0.861 70 N CB -0.386 38.095 38.487 -0.010 0.000 1.039 70 N HN 0.520 nan 8.380 nan 0.000 0.427 71 S N 0.610 116.343 115.700 0.055 0.000 2.359 71 S HA -0.187 4.284 4.470 0.001 0.000 0.224 71 S C 1.815 176.490 174.600 0.126 0.000 1.035 71 S CA 1.018 59.262 58.200 0.074 0.000 1.018 71 S CB -0.630 62.618 63.200 0.080 0.000 0.876 71 S HN 0.453 nan 8.310 nan 0.000 0.448 72 Y N 2.254 122.577 120.300 0.039 0.000 2.128 72 Y HA -0.193 4.358 4.550 0.001 0.000 0.284 72 Y C 1.948 177.857 175.900 0.015 0.000 1.154 72 Y CA 1.431 59.547 58.100 0.026 0.000 1.149 72 Y CB -0.471 37.997 38.460 0.013 0.000 0.976 72 Y HN 0.122 nan 8.280 nan 0.000 0.505 73 L N -0.849 120.347 121.223 -0.045 0.000 1.971 73 L HA -0.306 4.034 4.340 0.001 0.000 0.215 73 L C 2.432 179.232 176.870 -0.117 0.000 1.072 73 L CA 2.151 56.920 54.840 -0.118 0.000 0.758 73 L CB -1.101 41.008 42.059 0.082 0.000 0.889 73 L HN 0.368 nan 8.230 nan 0.000 0.433 74 Y N 0.589 120.776 120.300 -0.188 0.000 2.181 74 Y HA -0.303 4.248 4.550 0.001 0.000 0.284 74 Y C 2.212 177.924 175.900 -0.313 0.000 1.179 74 Y CA 1.668 59.510 58.100 -0.430 0.000 1.179 74 Y CB -0.524 37.615 38.460 -0.535 0.000 0.973 74 Y HN 0.152 nan 8.280 nan 0.000 0.519 75 G N -0.358 108.300 108.800 -0.237 0.000 2.484 75 G HA2 -0.276 3.685 3.960 0.001 0.000 0.215 75 G HA3 -0.276 3.685 3.960 0.001 0.000 0.215 75 G C 1.716 176.418 174.900 -0.331 0.000 1.219 75 G CA 0.970 45.911 45.100 -0.265 0.000 0.791 75 G HN 0.568 nan 8.290 nan 0.000 0.550 76 A N -0.361 122.190 122.820 -0.448 0.000 2.168 76 A HA 0.358 4.679 4.320 0.001 0.000 0.215 76 A C 2.125 179.593 177.584 -0.193 0.000 1.152 76 A CA 0.583 52.415 52.037 -0.343 0.000 0.716 76 A CB -0.153 18.543 19.000 -0.506 0.000 0.794 76 A HN 0.359 nan 8.150 nan 0.000 0.465 77 L N -1.606 119.509 121.223 -0.180 0.000 2.640 77 L HA 0.119 4.459 4.340 0.001 0.000 0.230 77 L C 1.268 178.106 176.870 -0.052 0.000 1.123 77 L CA 0.159 54.965 54.840 -0.057 0.000 0.900 77 L CB 0.051 42.146 42.059 0.060 0.000 1.146 77 L HN 0.229 nan 8.230 nan 0.000 0.484 78 K N 0.769 121.064 120.400 -0.174 0.000 2.611 78 K HA -0.065 4.255 4.320 0.001 0.000 0.193 78 K C 0.114 176.649 176.600 -0.109 0.000 1.026 78 K CA -0.056 56.120 56.287 -0.186 0.000 1.063 78 K CB -0.493 31.780 32.500 -0.378 0.000 0.839 78 K HN 0.294 nan 8.250 nan 0.000 0.505 79 D N 1.182 121.539 120.400 -0.071 0.000 2.660 79 D HA -0.187 4.453 4.640 0.001 0.000 0.253 79 D C 0.212 176.469 176.300 -0.072 0.000 1.256 79 D CA 0.293 54.277 54.000 -0.027 0.000 0.914 79 D CB 0.146 40.974 40.800 0.047 0.000 1.137 79 D HN 0.208 nan 8.370 nan 0.000 0.542 80 I N 2.574 123.124 120.570 -0.034 0.000 3.731 80 I HA 0.072 4.243 4.170 0.001 0.000 0.316 80 I C 0.466 176.589 176.117 0.010 0.000 1.395 80 I CA -0.580 60.703 61.300 -0.029 0.000 1.294 80 I CB -0.524 37.474 38.000 -0.004 0.000 1.238 80 I HN 0.289 nan 8.210 nan 0.000 0.437 81 R N 1.492 122.013 120.500 0.035 0.000 2.726 81 R HA 0.530 4.871 4.340 0.001 0.000 0.272 81 R C 0.205 176.515 176.300 0.017 0.000 1.097 81 R CA 0.474 56.653 56.100 0.132 0.000 1.198 81 R CB 0.432 30.992 30.300 0.434 0.000 1.114 81 R HN 0.523 nan 8.270 nan 0.000 0.550 82 G N 1.356 110.109 108.800 -0.079 0.000 3.402 82 G HA2 -0.186 3.775 3.960 0.001 0.000 0.686 82 G HA3 -0.186 3.775 3.960 0.001 0.000 0.686 82 G C -1.118 173.598 174.900 -0.307 0.000 0.983 82 G CA -0.629 44.114 45.100 -0.594 0.000 0.821 82 G HN 0.378 nan 8.290 nan 0.000 0.500 83 K N 2.760 123.155 120.400 -0.008 0.000 2.265 83 K HA 0.584 4.905 4.320 0.001 0.000 0.267 83 K C 0.986 177.784 176.600 0.329 0.000 0.994 83 K CA -0.977 55.403 56.287 0.154 0.000 0.860 83 K CB 0.727 33.289 32.500 0.103 0.000 1.099 83 K HN 0.512 nan 8.250 nan 0.000 0.448 84 L N 5.448 126.864 121.223 0.322 0.000 2.745 84 L HA -0.118 4.222 4.340 0.001 0.000 0.273 84 L C 0.295 177.244 176.870 0.132 0.000 1.156 84 L CA 0.133 55.132 54.840 0.265 0.000 0.982 84 L CB 0.004 42.200 42.059 0.228 0.000 1.295 84 L HN 0.859 nan 8.230 nan 0.000 0.483 85 D N 2.802 123.239 120.400 0.062 0.000 2.137 85 D HA -0.171 4.469 4.640 0.001 0.000 0.193 85 D C 0.995 177.292 176.300 -0.005 0.000 0.993 85 D CA 1.574 55.575 54.000 0.002 0.000 0.846 85 D CB 0.165 40.920 40.800 -0.075 0.000 0.990 85 D HN 0.519 nan 8.370 nan 0.000 0.448 86 K N -0.134 120.244 120.400 -0.038 0.000 2.220 86 K HA 0.299 4.620 4.320 0.001 0.000 0.265 86 K C -0.156 176.455 176.600 0.020 0.000 0.988 86 K CA -0.712 55.564 56.287 -0.018 0.000 1.369 86 K CB -0.034 32.437 32.500 -0.049 0.000 2.234 86 K HN -0.075 nan 8.250 nan 0.000 0.900 87 D N -1.173 119.243 120.400 0.028 0.000 2.466 87 D HA 0.326 4.966 4.640 0.001 0.000 0.262 87 D C -1.268 175.127 176.300 0.157 0.000 1.177 87 D CA 0.020 54.070 54.000 0.085 0.000 1.035 87 D CB 0.638 41.478 40.800 0.067 0.000 1.105 87 D HN 0.243 nan 8.370 nan 0.000 0.551 88 W N 0.866 122.141 121.300 -0.042 0.000 3.423 88 W HA 0.395 5.055 4.660 0.001 0.000 0.330 88 W C -1.568 174.918 176.519 -0.056 0.000 1.102 88 W CA -0.949 56.356 57.345 -0.065 0.000 1.261 88 W CB 0.086 29.499 29.460 -0.079 0.000 1.283 88 W HN 0.321 nan 8.180 nan 0.000 0.447 89 S N 2.959 118.841 115.700 0.304 0.000 2.547 89 S HA 0.807 5.278 4.470 0.001 0.000 0.270 89 S C -1.409 173.213 174.600 0.036 0.000 1.150 89 S CA -0.754 57.466 58.200 0.033 0.000 0.850 89 S CB 2.097 65.308 63.200 0.018 0.000 1.118 89 S HN 0.664 nan 8.310 nan 0.000 0.461 90 S N 0.633 116.311 115.700 -0.038 0.000 2.546 90 S HA 0.665 5.136 4.470 0.001 0.000 0.272 90 S C -0.692 173.903 174.600 -0.007 0.000 1.140 90 S CA -0.702 57.469 58.200 -0.047 0.000 0.920 90 S CB -0.010 63.211 63.200 0.034 0.000 1.083 90 S HN 1.372 nan 8.310 nan 0.000 0.476 91 F N 3.018 122.918 119.950 -0.084 0.000 3.100 91 F HA -0.242 4.286 4.527 0.001 0.000 0.283 91 F C 1.635 177.325 175.800 -0.182 0.000 0.900 91 F CA 1.370 59.269 58.000 -0.168 0.000 1.010 91 F CB -1.449 37.267 39.000 -0.473 0.000 1.029 91 F HN 1.207 nan 8.300 nan 0.000 0.637 92 G N -0.899 107.905 108.800 0.007 0.000 2.383 92 G HA2 -0.361 3.599 3.960 0.001 0.000 0.229 92 G HA3 -0.361 3.599 3.960 0.001 0.000 0.229 92 G C 0.182 175.072 174.900 -0.017 0.000 1.089 92 G CA -0.141 44.962 45.100 0.006 0.000 0.640 92 G HN 0.307 nan 8.290 nan 0.000 0.510 93 I N 3.014 123.551 120.570 -0.056 0.000 2.662 93 I HA 0.127 4.298 4.170 0.001 0.000 0.285 93 I C 0.252 176.342 176.117 -0.046 0.000 1.161 93 I CA -0.133 61.142 61.300 -0.043 0.000 1.415 93 I CB 0.443 38.417 38.000 -0.044 0.000 1.385 93 I HN 0.211 nan 8.210 nan 0.000 0.552 94 N N 8.120 126.796 118.700 -0.040 0.000 2.521 94 N HA 0.197 4.937 4.740 0.001 0.000 0.236 94 N C 1.136 176.594 175.510 -0.085 0.000 1.067 94 N CA -0.178 52.843 53.050 -0.048 0.000 0.939 94 N CB 1.157 39.635 38.487 -0.015 0.000 1.201 94 N HN 0.559 nan 8.380 nan 0.000 0.511 95 I N 0.507 120.960 120.570 -0.194 0.000 2.252 95 I HA -0.110 4.061 4.170 0.001 0.000 0.245 95 I C 1.544 177.572 176.117 -0.148 0.000 1.102 95 I CA 1.013 62.137 61.300 -0.292 0.000 1.385 95 I CB 0.099 37.626 38.000 -0.788 0.000 1.064 95 I HN 0.449 nan 8.210 nan 0.000 0.414 96 G N -0.839 107.929 108.800 -0.053 0.000 2.721 96 G HA2 0.624 4.584 3.960 0.001 0.000 0.296 96 G HA3 0.624 4.584 3.960 0.001 0.000 0.296 96 G C -1.532 173.423 174.900 0.091 0.000 1.383 96 G CA -0.417 44.722 45.100 0.066 0.000 0.788 96 G HN -0.081 nan 8.290 nan 0.000 0.500 97 K N -1.178 119.284 120.400 0.103 0.000 2.579 97 K HA 0.603 4.924 4.320 0.001 0.000 0.284 97 K C -0.090 176.561 176.600 0.084 0.000 0.990 97 K CA -0.296 56.043 56.287 0.087 0.000 0.880 97 K CB 2.028 34.562 32.500 0.057 0.000 1.488 97 K HN 1.421 nan 8.250 nan 0.000 0.425 98 A N 1.022 123.882 122.820 0.067 0.000 2.422 98 A HA 0.119 4.439 4.320 0.001 0.000 0.299 98 A C 1.216 178.838 177.584 0.064 0.000 0.872 98 A CA 1.977 54.048 52.037 0.057 0.000 1.207 98 A CB -1.576 17.449 19.000 0.041 0.000 0.708 98 A HN 1.372 nan 8.150 nan 0.000 0.356 99 G N 1.933 110.775 108.800 0.070 0.000 2.284 99 G HA2 -0.298 3.662 3.960 0.001 0.000 0.261 99 G HA3 -0.298 3.662 3.960 0.001 0.000 0.261 99 G C 0.320 175.270 174.900 0.083 0.000 0.997 99 G CA 0.706 45.847 45.100 0.068 0.000 0.621 99 G HN 1.090 nan 8.290 nan 0.000 0.534 100 D N 0.882 121.338 120.400 0.095 0.000 2.406 100 D HA 0.392 5.033 4.640 0.001 0.000 0.234 100 D C 0.764 177.134 176.300 0.117 0.000 1.196 100 D CA 1.479 55.538 54.000 0.098 0.000 0.881 100 D CB 0.901 41.765 40.800 0.107 0.000 1.205 100 D HN 0.311 nan 8.370 nan 0.000 0.453 101 T N 1.546 116.157 114.554 0.096 0.000 2.779 101 T HA 0.612 4.962 4.350 0.001 0.000 0.280 101 T C -0.080 174.681 174.700 0.100 0.000 0.987 101 T CA -0.760 61.395 62.100 0.091 0.000 0.966 101 T CB 0.008 68.911 68.868 0.059 0.000 0.933 101 T HN 0.359 nan 8.240 nan 0.000 0.442 102 I N 1.399 122.048 120.570 0.132 0.000 3.074 102 I HA 0.978 5.148 4.170 0.001 0.000 0.310 102 I C -0.030 176.183 176.117 0.161 0.000 1.153 102 I CA -1.466 59.926 61.300 0.153 0.000 0.993 102 I CB 2.140 40.276 38.000 0.226 0.000 1.237 102 I HN 0.756 nan 8.210 nan 0.000 0.443 103 G N 1.774 110.630 108.800 0.094 0.000 2.569 103 G HA2 0.549 4.509 3.960 0.001 0.000 0.300 103 G HA3 0.549 4.509 3.960 0.001 0.000 0.300 103 G C 0.455 175.198 174.900 -0.262 0.000 1.269 103 G CA -0.970 44.073 45.100 -0.094 0.000 0.959 103 G HN 0.783 nan 8.290 nan 0.000 0.478 104 I N -0.482 119.537 120.570 -0.918 0.000 2.103 104 I HA -0.306 3.864 4.170 0.001 0.000 0.241 104 I C 1.852 177.637 176.117 -0.553 0.000 1.036 104 I CA 1.862 62.564 61.300 -0.995 0.000 1.300 104 I CB -0.275 36.934 38.000 -1.317 0.000 1.010 104 I HN 0.370 nan 8.210 nan 0.000 0.406 105 F N 0.889 120.734 119.950 -0.175 0.000 2.716 105 F HA -0.027 4.500 4.527 0.001 0.000 0.301 105 F C 0.889 176.679 175.800 -0.018 0.000 1.210 105 F CA 0.204 58.180 58.000 -0.040 0.000 1.422 105 F CB -0.573 38.470 39.000 0.071 0.000 1.073 105 F HN 0.046 nan 8.300 nan 0.000 0.525 106 D N 1.101 121.530 120.400 0.048 0.000 2.856 106 D HA 0.138 4.779 4.640 0.001 0.000 0.242 106 D C 0.267 176.562 176.300 -0.007 0.000 1.226 106 D CA 0.544 54.564 54.000 0.034 0.000 0.855 106 D CB -0.030 40.786 40.800 0.026 0.000 1.065 106 D HN 0.292 nan 8.370 nan 0.000 0.462 107 L N -0.775 120.460 121.223 0.020 0.000 2.804 107 L HA 0.160 4.501 4.340 0.001 0.000 0.294 107 L C -0.382 176.474 176.870 -0.022 0.000 1.355 107 L CA -0.432 54.392 54.840 -0.027 0.000 0.749 107 L CB 1.044 43.062 42.059 -0.068 0.000 1.103 107 L HN -0.245 nan 8.230 nan 0.000 0.542 108 V N -0.652 119.264 119.914 0.003 0.000 6.349 108 V HA -0.198 3.923 4.120 0.001 0.000 0.355 108 V C 0.304 176.360 176.094 -0.064 0.000 0.459 108 V CA 0.768 63.045 62.300 -0.038 0.000 1.047 108 V CB -1.487 30.287 31.823 -0.082 0.000 1.089 108 V HN 0.641 nan 8.190 nan 0.000 0.648 109 S N 3.769 119.443 115.700 -0.043 0.000 2.465 109 S HA 0.774 5.244 4.470 0.001 0.000 0.279 109 S C -0.212 174.321 174.600 -0.113 0.000 1.201 109 S CA -0.472 57.661 58.200 -0.113 0.000 1.053 109 S CB 0.555 63.662 63.200 -0.155 0.000 0.953 109 S HN 0.530 nan 8.310 nan 0.000 0.488 110 L N 4.476 125.627 121.223 -0.121 0.000 2.319 110 L HA 0.661 5.002 4.340 0.001 0.000 0.267 110 L C -0.011 176.882 176.870 0.038 0.000 1.011 110 L CA -1.081 53.758 54.840 -0.002 0.000 0.818 110 L CB 1.879 44.014 42.059 0.125 0.000 1.316 110 L HN 0.523 nan 8.230 nan 0.000 0.432 111 K N 0.732 121.156 120.400 0.041 0.000 2.295 111 K HA 0.932 5.252 4.320 0.001 0.000 0.239 111 K C -0.855 175.739 176.600 -0.010 0.000 0.991 111 K CA -0.693 55.588 56.287 -0.009 0.000 0.845 111 K CB 2.561 35.022 32.500 -0.065 0.000 1.197 111 K HN 0.728 nan 8.250 nan 0.000 0.441 112 A N 0.724 123.507 122.820 -0.062 0.000 2.467 112 A HA 0.510 4.831 4.320 0.001 0.000 0.301 112 A C -1.069 176.446 177.584 -0.115 0.000 1.126 112 A CA -0.723 51.238 52.037 -0.126 0.000 0.632 112 A CB 0.481 19.319 19.000 -0.270 0.000 1.331 112 A HN 0.535 nan 8.150 nan 0.000 0.482 113 L N -0.831 120.314 121.223 -0.130 0.000 3.631 113 L HA -0.239 4.102 4.340 0.001 0.000 0.329 113 L C 0.219 177.039 176.870 -0.084 0.000 1.170 113 L CA 2.021 56.798 54.840 -0.106 0.000 1.293 113 L CB -0.637 41.356 42.059 -0.109 0.000 1.329 113 L HN 1.074 nan 8.230 nan 0.000 0.551 114 D N -1.849 118.504 120.400 -0.078 0.000 2.042 114 D HA 0.105 4.745 4.640 0.001 0.000 0.351 114 D C 0.678 176.937 176.300 -0.068 0.000 1.053 114 D CA 0.749 54.710 54.000 -0.065 0.000 0.903 114 D CB 0.352 41.120 40.800 -0.053 0.000 1.749 114 D HN 0.605 nan 8.370 nan 0.000 0.537 115 G N 1.798 110.553 108.800 -0.075 0.000 2.432 115 G HA2 0.484 4.444 3.960 0.001 0.000 0.257 115 G HA3 0.484 4.444 3.960 0.001 0.000 0.257 115 G C 0.522 175.354 174.900 -0.113 0.000 1.238 115 G CA 0.036 45.089 45.100 -0.079 0.000 0.838 115 G HN 0.062 nan 8.290 nan 0.000 0.547 116 V N 0.527 120.371 119.914 -0.116 0.000 4.306 116 V HA 0.796 4.917 4.120 0.001 0.000 0.303 116 V C 0.125 176.130 176.094 -0.149 0.000 1.454 116 V CA -0.831 61.357 62.300 -0.187 0.000 0.910 116 V CB 0.641 32.363 31.823 -0.168 0.000 1.241 116 V HN 0.547 nan 8.190 nan 0.000 0.466 117 L N -1.191 119.955 121.223 -0.129 0.000 3.031 117 L HA 0.700 5.040 4.340 0.001 0.000 0.225 117 L C -2.207 174.693 176.870 0.050 0.000 2.008 117 L CA -1.142 53.685 54.840 -0.022 0.000 2.397 117 L CB -0.691 41.373 42.059 0.009 0.000 2.358 117 L HN 0.497 nan 8.230 nan 0.000 0.593 118 P HA -0.011 nan 4.420 nan 0.000 0.269 118 P C -1.430 176.005 177.300 0.226 0.000 1.185 118 P CA 0.197 63.428 63.100 0.219 0.000 0.769 118 P CB 0.003 31.953 31.700 0.416 0.000 0.809 119 D N 0.557 121.074 120.400 0.194 0.000 2.372 119 D HA 0.162 4.802 4.640 0.001 0.000 0.243 119 D C 1.794 178.232 176.300 0.230 0.000 1.121 119 D CA 0.746 54.840 54.000 0.156 0.000 0.898 119 D CB 0.198 41.054 40.800 0.094 0.000 1.202 119 D HN 0.534 nan 8.370 nan 0.000 0.428 120 G N 1.642 110.551 108.800 0.181 0.000 3.347 120 G HA2 -0.326 3.634 3.960 0.001 0.000 0.389 120 G HA3 -0.326 3.634 3.960 0.001 0.000 0.389 120 G C 0.402 175.418 174.900 0.193 0.000 2.156 120 G CA 1.368 46.570 45.100 0.169 0.000 2.452 120 G HN 0.533 nan 8.290 nan 0.000 0.926 121 V N -0.056 119.913 119.914 0.091 0.000 2.509 121 V HA 0.576 4.696 4.120 0.001 0.000 0.289 121 V C 0.465 176.452 176.094 -0.178 0.000 1.026 121 V CA 0.024 62.290 62.300 -0.057 0.000 0.872 121 V CB 1.217 33.023 31.823 -0.029 0.000 1.017 121 V HN 0.577 nan 8.190 nan 0.000 0.436 122 S N 2.740 118.172 115.700 -0.447 0.000 2.229 122 S HA 0.141 4.611 4.470 0.001 0.000 0.221 122 S C 0.253 174.717 174.600 -0.226 0.000 1.316 122 S CA 0.091 58.052 58.200 -0.398 0.000 1.002 122 S CB 0.278 63.083 63.200 -0.658 0.000 0.854 122 S HN 0.935 nan 8.310 nan 0.000 0.451 123 D N 1.055 121.336 120.400 -0.198 0.000 2.352 123 D HA 0.297 4.937 4.640 0.001 0.000 0.245 123 D C 0.637 176.853 176.300 -0.140 0.000 1.224 123 D CA 0.076 53.997 54.000 -0.132 0.000 0.879 123 D CB 1.301 42.042 40.800 -0.098 0.000 1.057 123 D HN 0.492 nan 8.370 nan 0.000 0.491 124 A N 3.437 126.190 122.820 -0.112 0.000 2.131 124 A HA -0.230 4.090 4.320 0.001 0.000 0.220 124 A C 2.243 179.762 177.584 -0.107 0.000 1.158 124 A CA 1.399 53.377 52.037 -0.099 0.000 0.665 124 A CB -0.665 18.294 19.000 -0.069 0.000 0.795 124 A HN 0.727 nan 8.150 nan 0.000 0.460 125 S N -0.549 115.081 115.700 -0.117 0.000 2.421 125 S HA -0.238 4.232 4.470 0.001 0.000 0.239 125 S C 1.151 175.647 174.600 -0.174 0.000 1.054 125 S CA 1.527 59.648 58.200 -0.131 0.000 1.035 125 S CB -0.337 62.781 63.200 -0.136 0.000 0.840 125 S HN 0.581 nan 8.310 nan 0.000 0.475 126 R N 1.387 121.756 120.500 -0.219 0.000 2.368 126 R HA 0.625 4.965 4.340 0.001 0.000 0.302 126 R C 0.103 176.339 176.300 -0.106 0.000 1.002 126 R CA -0.031 55.922 56.100 -0.245 0.000 0.929 126 R CB 1.251 31.310 30.300 -0.401 0.000 1.073 126 R HN 0.245 nan 8.270 nan 0.000 0.464 127 T N 0.370 114.896 114.554 -0.047 0.000 2.855 127 T HA 0.255 4.606 4.350 0.001 0.000 0.275 127 T C 0.191 174.932 174.700 0.067 0.000 1.022 127 T CA -0.475 61.631 62.100 0.010 0.000 0.977 127 T CB 0.853 69.730 68.868 0.016 0.000 1.559 127 T HN 0.488 nan 8.240 nan 0.000 0.600 128 S N 1.360 117.109 115.700 0.081 0.000 2.942 128 S HA 0.297 4.768 4.470 0.001 0.000 0.244 128 S C 0.649 175.358 174.600 0.182 0.000 1.011 128 S CA -0.096 58.175 58.200 0.118 0.000 1.102 128 S CB -0.987 62.267 63.200 0.091 0.000 0.812 128 S HN 0.714 nan 8.310 nan 0.000 0.486 129 A N 1.540 124.503 122.820 0.239 0.000 3.051 129 A HA 0.261 4.581 4.320 0.001 0.000 0.257 129 A C 0.792 178.689 177.584 0.521 0.000 1.785 129 A CA -0.300 52.012 52.037 0.458 0.000 1.420 129 A CB -0.362 18.921 19.000 0.472 0.000 1.063 129 A HN 0.495 nan 8.150 nan 0.000 0.630 130 D N -0.196 120.377 120.400 0.289 0.000 3.300 130 D HA 0.018 4.659 4.640 0.001 0.000 0.214 130 D C 1.358 177.716 176.300 0.096 0.000 1.227 130 D CA 0.471 54.558 54.000 0.145 0.000 1.341 130 D CB -0.068 40.824 40.800 0.152 0.000 0.921 130 D HN 0.137 nan 8.370 nan 0.000 0.175 131 D N 0.269 120.744 120.400 0.126 0.000 2.269 131 D HA -0.295 4.345 4.640 0.001 0.000 0.191 131 D C 1.571 178.039 176.300 0.280 0.000 1.007 131 D CA 2.231 56.321 54.000 0.151 0.000 0.855 131 D CB -0.168 40.721 40.800 0.148 0.000 0.979 131 D HN 0.324 nan 8.370 nan 0.000 0.452 132 K N -0.996 119.586 120.400 0.303 0.000 2.248 132 K HA -0.242 4.078 4.320 0.001 0.000 0.216 132 K C 2.149 179.048 176.600 0.499 0.000 0.902 132 K CA 2.532 59.044 56.287 0.375 0.000 0.975 132 K CB -0.808 31.953 32.500 0.437 0.000 1.016 132 K HN 0.612 nan 8.250 nan 0.000 0.508 133 W N -1.653 119.819 121.300 0.287 0.000 2.974 133 W HA 0.187 4.847 4.660 0.001 0.000 0.250 133 W C 1.274 177.990 176.519 0.327 0.000 1.074 133 W CA -0.308 57.218 57.345 0.302 0.000 1.410 133 W CB -0.672 28.908 29.460 0.200 0.000 0.846 133 W HN -0.007 nan 8.180 nan 0.000 0.680 134 L N 2.443 123.099 121.223 -0.945 0.000 2.012 134 L HA -0.094 4.247 4.340 0.001 0.000 0.210 134 L C -0.433 176.380 176.870 -0.095 0.000 1.073 134 L CA 2.332 56.652 54.840 -0.867 0.000 0.748 134 L CB -1.764 39.822 42.059 -0.788 0.000 0.891 134 L HN -0.196 nan 8.230 nan 0.000 0.431 135 P HA -0.218 nan 4.420 nan 0.000 0.214 135 P C 2.004 179.302 177.300 -0.003 0.000 1.163 135 P CA 1.259 64.347 63.100 -0.019 0.000 0.883 135 P CB -0.096 31.403 31.700 -0.335 0.000 0.788 136 L N -1.981 119.299 121.223 0.096 0.000 2.064 136 L HA -0.298 4.042 4.340 0.001 0.000 0.216 136 L C 2.454 179.526 176.870 0.337 0.000 1.077 136 L CA 1.885 56.944 54.840 0.366 0.000 0.766 136 L CB -0.766 41.683 42.059 0.650 0.000 0.890 136 L HN -0.049 nan 8.230 nan 0.000 0.435 137 Y N 0.101 120.534 120.300 0.222 0.000 2.089 137 Y HA -0.299 4.252 4.550 0.001 0.000 0.282 137 Y C 2.369 178.429 175.900 0.267 0.000 1.139 137 Y CA 2.109 60.351 58.100 0.237 0.000 1.123 137 Y CB -0.316 38.269 38.460 0.209 0.000 0.980 137 Y HN 0.101 nan 8.280 nan 0.000 0.493 138 L N -0.483 121.003 121.223 0.438 0.000 2.021 138 L HA -0.328 4.013 4.340 0.001 0.000 0.215 138 L C 2.465 179.617 176.870 0.469 0.000 1.074 138 L CA 1.714 56.840 54.840 0.476 0.000 0.760 138 L CB -0.848 41.417 42.059 0.344 0.000 0.889 138 L HN 0.326 nan 8.230 nan 0.000 0.433 139 L N -0.803 120.613 121.223 0.322 0.000 2.027 139 L HA -0.124 4.216 4.340 0.001 0.000 0.206 139 L C 2.758 179.816 176.870 0.313 0.000 1.074 139 L CA 1.326 56.343 54.840 0.296 0.000 0.745 139 L CB -1.420 40.743 42.059 0.174 0.000 0.898 139 L HN 0.352 nan 8.230 nan 0.000 0.433 140 G N 0.923 109.879 108.800 0.260 0.000 2.547 140 G HA2 -0.297 3.663 3.960 0.001 0.000 0.221 140 G HA3 -0.297 3.663 3.960 0.001 0.000 0.221 140 G C 1.578 176.542 174.900 0.106 0.000 1.140 140 G CA 1.135 46.371 45.100 0.226 0.000 0.760 140 G HN 0.310 nan 8.290 nan 0.000 0.583 141 L N -0.982 120.238 121.223 -0.006 0.000 2.191 141 L HA -0.063 4.277 4.340 0.001 0.000 0.212 141 L C 2.508 179.232 176.870 -0.242 0.000 1.103 141 L CA 1.063 55.692 54.840 -0.351 0.000 0.769 141 L CB -0.581 41.099 42.059 -0.631 0.000 0.908 141 L HN 0.386 nan 8.230 nan 0.000 0.438 142 Y N 1.190 121.515 120.300 0.042 0.000 2.165 142 Y HA -0.354 4.196 4.550 0.001 0.000 0.286 142 Y C 2.988 178.896 175.900 0.012 0.000 1.155 142 Y CA 1.729 59.904 58.100 0.126 0.000 1.164 142 Y CB -0.027 38.535 38.460 0.170 0.000 0.978 142 Y HN 0.033 nan 8.280 nan 0.000 0.513 143 R N -0.085 120.350 120.500 -0.109 0.000 2.070 143 R HA -0.163 4.178 4.340 0.001 0.000 0.233 143 R C 2.001 178.211 176.300 -0.151 0.000 1.137 143 R CA 2.196 58.181 56.100 -0.192 0.000 0.945 143 R CB -0.607 29.668 30.300 -0.042 0.000 0.845 143 R HN 0.333 nan 8.270 nan 0.000 0.430 144 V N 0.351 120.209 119.914 -0.094 0.000 2.469 144 V HA -0.156 3.964 4.120 0.001 0.000 0.251 144 V C 2.247 178.302 176.094 -0.065 0.000 1.064 144 V CA 1.901 64.183 62.300 -0.030 0.000 1.066 144 V CB -0.954 30.865 31.823 -0.007 0.000 0.667 144 V HN 0.648 nan 8.190 nan 0.000 0.461 145 G N -0.750 107.909 108.800 -0.234 0.000 2.776 145 G HA2 -0.091 3.869 3.960 0.001 0.000 0.209 145 G HA3 -0.091 3.869 3.960 0.001 0.000 0.209 145 G C 1.704 176.556 174.900 -0.080 0.000 1.145 145 G CA 0.113 45.116 45.100 -0.161 0.000 0.791 145 G HN 0.461 nan 8.290 nan 0.000 0.530 146 R N -0.616 119.815 120.500 -0.115 0.000 2.087 146 R HA 0.074 4.415 4.340 0.001 0.000 0.213 146 R C 1.144 177.417 176.300 -0.046 0.000 1.137 146 R CA 0.391 56.431 56.100 -0.100 0.000 1.022 146 R CB -0.535 29.658 30.300 -0.178 0.000 0.920 146 R HN 0.209 nan 8.270 nan 0.000 0.451 147 T N 1.658 116.199 114.554 -0.022 0.000 2.829 147 T HA -0.042 4.308 4.350 0.001 0.000 0.293 147 T C 0.926 175.622 174.700 -0.007 0.000 0.970 147 T CA 0.181 62.287 62.100 0.010 0.000 1.168 147 T CB 0.757 69.658 68.868 0.056 0.000 0.911 147 T HN 0.182 nan 8.240 nan 0.000 0.535 148 Q N 3.525 123.316 119.800 -0.016 0.000 2.444 148 Q HA 0.108 4.449 4.340 0.001 0.000 0.206 148 Q C 0.283 176.253 176.000 -0.051 0.000 0.948 148 Q CA 0.454 56.230 55.803 -0.045 0.000 0.946 148 Q CB 0.122 28.846 28.738 -0.024 0.000 1.027 148 Q HN 0.659 nan 8.270 nan 0.000 0.513 149 M N -0.906 118.695 119.600 0.002 0.000 2.716 149 M HA 0.325 4.805 4.480 0.001 0.000 0.307 149 M C -2.111 174.291 176.300 0.171 0.000 1.223 149 M CA -2.663 52.667 55.300 0.049 0.000 0.871 149 M CB -0.118 32.516 32.600 0.057 0.000 1.739 149 M HN -0.361 nan 8.290 nan 0.000 0.475 150 P HA -0.180 nan 4.420 nan 0.000 0.223 150 P C 1.115 178.574 177.300 0.265 0.000 1.140 150 P CA 1.274 64.563 63.100 0.315 0.000 0.783 150 P CB -0.028 31.767 31.700 0.158 0.000 0.759 151 E N -0.400 119.919 120.200 0.197 0.000 2.265 151 E HA -0.214 4.137 4.350 0.001 0.000 0.196 151 E C 1.761 178.456 176.600 0.158 0.000 0.996 151 E CA 0.774 57.252 56.400 0.130 0.000 0.832 151 E CB -0.388 29.370 29.700 0.096 0.000 0.756 151 E HN 0.438 nan 8.360 nan 0.000 0.491 152 Y N -0.033 120.293 120.300 0.042 0.000 2.128 152 Y HA -0.143 4.407 4.550 0.001 0.000 0.284 152 Y C 1.943 177.890 175.900 0.078 0.000 1.154 152 Y CA 0.960 59.097 58.100 0.061 0.000 1.149 152 Y CB -0.432 38.074 38.460 0.077 0.000 0.976 152 Y HN -0.140 nan 8.280 nan 0.000 0.505 153 R N 0.912 121.004 120.500 -0.681 0.000 2.285 153 R HA -0.042 4.299 4.340 0.001 0.000 0.213 153 R C 1.607 177.789 176.300 -0.197 0.000 1.068 153 R CA 0.708 56.476 56.100 -0.554 0.000 1.004 153 R CB -0.419 29.519 30.300 -0.603 0.000 0.873 153 R HN 0.363 nan 8.270 nan 0.000 0.467 154 K N 0.636 120.983 120.400 -0.088 0.000 2.062 154 K HA -0.020 4.300 4.320 0.001 0.000 0.205 154 K C 1.840 178.452 176.600 0.021 0.000 1.051 154 K CA 1.246 57.522 56.287 -0.018 0.000 0.941 154 K CB 0.047 32.555 32.500 0.014 0.000 0.719 154 K HN -0.094 nan 8.250 nan 0.000 0.440 155 K N 0.258 120.686 120.400 0.045 0.000 2.031 155 K HA 0.069 4.390 4.320 0.001 0.000 0.205 155 K C 1.952 178.631 176.600 0.131 0.000 1.049 155 K CA 0.723 57.076 56.287 0.111 0.000 0.939 155 K CB -0.260 32.310 32.500 0.116 0.000 0.717 155 K HN -0.020 nan 8.250 nan 0.000 0.438 156 L N 0.339 121.606 121.223 0.073 0.000 2.042 156 L HA -0.245 4.095 4.340 0.001 0.000 0.210 156 L C 2.334 179.240 176.870 0.060 0.000 1.076 156 L CA 1.016 55.906 54.840 0.084 0.000 0.749 156 L CB -0.197 41.914 42.059 0.085 0.000 0.893 156 L HN 0.360 nan 8.230 nan 0.000 0.432 157 M N -0.375 119.230 119.600 0.009 0.000 2.163 157 M HA -0.331 4.149 4.480 0.001 0.000 0.258 157 M C 2.055 178.376 176.300 0.035 0.000 1.071 157 M CA 2.174 57.475 55.300 0.001 0.000 1.093 157 M CB -1.071 31.518 32.600 -0.019 0.000 1.285 157 M HN 0.255 nan 8.290 nan 0.000 0.420 158 D N -0.667 119.775 120.400 0.070 0.000 2.218 158 D HA -0.066 4.574 4.640 0.001 0.000 0.204 158 D C 1.803 178.116 176.300 0.022 0.000 0.976 158 D CA 1.387 55.445 54.000 0.097 0.000 0.853 158 D CB -0.404 40.511 40.800 0.193 0.000 0.939 158 D HN 0.530 nan 8.370 nan 0.000 0.481 159 G N 0.207 109.038 108.800 0.053 0.000 2.470 159 G HA2 -0.136 3.825 3.960 0.001 0.000 0.220 159 G HA3 -0.136 3.825 3.960 0.001 0.000 0.220 159 G C 1.552 176.391 174.900 -0.101 0.000 1.121 159 G CA 1.333 46.373 45.100 -0.101 0.000 0.766 159 G HN 0.445 nan 8.290 nan 0.000 0.553 160 L N -2.088 119.144 121.223 0.015 0.000 2.624 160 L HA 0.317 4.658 4.340 0.001 0.000 0.222 160 L C 2.304 179.196 176.870 0.038 0.000 1.046 160 L CA 1.445 56.340 54.840 0.091 0.000 0.872 160 L CB -0.829 41.340 42.059 0.184 0.000 1.190 160 L HN -0.014 nan 8.230 nan 0.000 0.487 161 T N -2.723 111.840 114.554 0.015 0.000 3.077 161 T HA -0.052 4.298 4.350 0.001 0.000 0.269 161 T C 1.342 176.038 174.700 -0.008 0.000 1.146 161 T CA 1.520 63.624 62.100 0.007 0.000 1.091 161 T CB -0.900 67.975 68.868 0.012 0.000 0.892 161 T HN 0.509 nan 8.240 nan 0.000 0.533 162 N N 0.285 118.955 118.700 -0.051 0.000 2.187 162 N HA -0.033 4.708 4.740 0.001 0.000 0.191 162 N C 1.566 177.069 175.510 -0.011 0.000 1.057 162 N CA 0.771 53.775 53.050 -0.077 0.000 0.913 162 N CB -0.088 38.230 38.487 -0.282 0.000 1.089 162 N HN 0.016 nan 8.380 nan 0.000 0.472 163 Q N -0.050 119.767 119.800 0.027 0.000 2.601 163 Q HA -0.355 3.985 4.340 0.001 0.000 0.280 163 Q C 1.958 177.987 176.000 0.049 0.000 2.159 163 Q CA 2.220 58.095 55.803 0.120 0.000 0.923 163 Q CB -1.838 26.993 28.738 0.155 0.000 0.852 163 Q HN 0.627 nan 8.270 nan 0.000 0.674 164 C N 0.588 119.894 119.300 0.010 0.000 2.434 164 C HA -0.122 4.338 4.460 0.001 0.000 0.298 164 C C 2.224 177.188 174.990 -0.045 0.000 1.495 164 C CA 0.601 59.600 59.018 -0.031 0.000 1.756 164 C CB -1.059 26.669 27.740 -0.021 0.000 1.647 164 C HN 0.453 nan 8.230 nan 0.000 0.579 165 K N 0.734 121.124 120.400 -0.016 0.000 2.001 165 K HA -0.225 4.095 4.320 0.001 0.000 0.223 165 K C 1.752 178.330 176.600 -0.035 0.000 1.055 165 K CA 1.922 58.202 56.287 -0.012 0.000 0.965 165 K CB -0.233 32.276 32.500 0.016 0.000 0.730 165 K HN 0.286 nan 8.250 nan 0.000 0.449 166 M N -1.300 118.266 119.600 -0.058 0.000 2.657 166 M HA 0.150 4.631 4.480 0.001 0.000 0.262 166 M C 1.488 177.720 176.300 -0.113 0.000 1.213 166 M CA 0.621 55.891 55.300 -0.049 0.000 1.182 166 M CB 0.529 33.144 32.600 0.025 0.000 1.303 166 M HN 0.279 nan 8.290 nan 0.000 0.501 167 I N -3.031 117.401 120.570 -0.230 0.000 4.624 167 I HA 0.298 4.468 4.170 0.001 0.000 0.327 167 I C -0.828 175.155 176.117 -0.222 0.000 1.295 167 I CA 0.353 61.500 61.300 -0.255 0.000 1.267 167 I CB -0.236 37.476 38.000 -0.480 0.000 1.249 167 I HN 0.318 nan 8.210 nan 0.000 0.440 168 N N 2.967 121.534 118.700 -0.223 0.000 2.688 168 N HA -0.145 4.595 4.740 0.001 0.000 0.261 168 N C 0.039 175.451 175.510 -0.164 0.000 1.116 168 N CA 0.750 53.710 53.050 -0.151 0.000 0.689 168 N CB -1.313 37.119 38.487 -0.091 0.000 0.882 168 N HN 0.593 nan 8.380 nan 0.000 0.554 169 E N 0.492 120.552 120.200 -0.234 0.000 4.111 169 E HA 0.421 4.772 4.350 0.001 0.000 0.312 169 E C 0.760 177.328 176.600 -0.052 0.000 1.208 169 E CA -0.148 56.148 56.400 -0.173 0.000 1.785 169 E CB 0.681 30.203 29.700 -0.298 0.000 1.660 169 E HN 0.386 nan 8.360 nan 0.000 0.734 170 Q N -0.910 118.894 119.800 0.006 0.000 2.885 170 Q HA 0.210 4.550 4.340 0.001 0.000 0.353 170 Q C -0.255 175.872 176.000 0.211 0.000 0.784 170 Q CA -0.842 55.023 55.803 0.103 0.000 0.840 170 Q CB 0.377 29.169 28.738 0.089 0.000 1.306 170 Q HN 0.301 nan 8.270 nan 0.000 0.510 171 F N 1.609 121.598 119.950 0.065 0.000 2.684 171 F HA -0.169 4.358 4.527 0.000 0.000 0.334 171 F C 1.235 177.070 175.800 0.058 0.000 1.170 171 F CA 1.400 59.459 58.000 0.098 0.000 1.376 171 F CB 0.438 39.470 39.000 0.054 0.000 1.056 171 F HN 0.617 nan 8.300 nan 0.000 0.632 172 E N 0.668 120.702 120.200 -0.278 0.000 3.203 172 E HA 0.237 4.587 4.350 0.001 0.000 0.200 172 E C -2.226 174.111 176.600 -0.438 0.000 1.089 172 E CA 0.072 56.302 56.400 -0.283 0.000 1.430 172 E CB -0.259 29.335 29.700 -0.177 0.000 1.328 172 E HN 0.358 nan 8.360 nan 0.000 0.580 173 P HA 0.202 nan 4.420 nan 0.000 0.293 173 P C 0.144 177.018 177.300 -0.710 0.000 1.298 173 P CA 0.172 62.905 63.100 -0.612 0.000 0.757 173 P CB 0.599 31.919 31.700 -0.634 0.000 1.262 174 L N -2.243 118.817 121.223 -0.272 0.000 2.815 174 L HA 0.257 4.598 4.340 0.001 0.000 0.241 174 L C 0.761 177.731 176.870 0.165 0.000 1.047 174 L CA -0.035 54.876 54.840 0.118 0.000 0.939 174 L CB -0.376 41.735 42.059 0.086 0.000 1.490 174 L HN 0.047 nan 8.230 nan 0.000 0.510 175 V N 4.031 123.947 119.914 0.004 0.000 2.450 175 V HA 0.101 4.222 4.120 0.001 0.000 0.281 175 V C -1.001 175.126 176.094 0.054 0.000 1.019 175 V CA -1.055 61.252 62.300 0.011 0.000 1.062 175 V CB 0.778 32.566 31.823 -0.058 0.000 0.979 175 V HN 0.011 nan 8.190 nan 0.000 0.477 176 P HA -0.217 nan 4.420 nan 0.000 0.216 176 P C 0.543 178.007 177.300 0.273 0.000 0.860 176 P CA 1.861 65.139 63.100 0.298 0.000 1.042 176 P CB 0.199 32.010 31.700 0.184 0.000 0.716 177 E N -4.691 115.495 120.200 -0.024 0.000 1.610 177 E HA 0.213 4.564 4.350 0.001 0.000 0.208 177 E C -0.337 176.134 176.600 -0.215 0.000 2.349 177 E CA 0.448 56.770 56.400 -0.129 0.000 1.502 177 E CB -0.720 28.880 29.700 -0.165 0.000 0.943 177 E HN 0.436 nan 8.360 nan 0.000 0.798 178 G N 0.660 109.317 108.800 -0.238 0.000 2.148 178 G HA2 -0.169 3.792 3.960 0.001 0.000 0.203 178 G HA3 -0.169 3.792 3.960 0.001 0.000 0.203 178 G C -0.343 174.506 174.900 -0.086 0.000 0.993 178 G CA 0.547 45.536 45.100 -0.184 0.000 0.661 178 G HN 0.504 nan 8.290 nan 0.000 0.518 179 R N -1.267 119.201 120.500 -0.054 0.000 1.442 179 R HA -0.018 4.322 4.340 0.001 0.000 0.413 179 R C -0.309 175.982 176.300 -0.015 0.000 1.219 179 R CA 0.694 56.787 56.100 -0.012 0.000 0.731 179 R CB -1.405 28.893 30.300 -0.005 0.000 2.599 179 R HN 0.508 nan 8.270 nan 0.000 0.502 180 D N 0.639 121.033 120.400 -0.011 0.000 1.707 180 D HA -0.052 4.588 4.640 0.001 0.000 0.835 180 D C 0.724 176.998 176.300 -0.043 0.000 0.337 180 D CA 0.852 54.840 54.000 -0.020 0.000 1.351 180 D CB -0.543 40.236 40.800 -0.034 0.000 0.996 180 D HN 0.145 nan 8.370 nan 0.000 0.370 181 I N 1.962 122.468 120.570 -0.105 0.000 2.265 181 I HA 0.076 4.247 4.170 0.001 0.000 0.225 181 I C 2.401 178.371 176.117 -0.244 0.000 1.061 181 I CA 1.684 62.837 61.300 -0.245 0.000 1.357 181 I CB -1.079 36.603 38.000 -0.530 0.000 1.150 181 I HN 0.263 nan 8.210 nan 0.000 0.402 182 F N -0.174 119.493 119.950 -0.472 0.000 2.724 182 F HA 0.266 4.793 4.527 0.001 0.000 0.306 182 F C 1.383 176.765 175.800 -0.697 0.000 1.100 182 F CA -0.347 56.995 58.000 -1.098 0.000 1.255 182 F CB -0.725 37.239 39.000 -1.727 0.000 1.072 182 F HN 0.144 nan 8.300 nan 0.000 0.589 183 D N 2.084 122.725 120.400 0.401 0.000 2.397 183 D HA -0.185 4.455 4.640 0.001 0.000 0.219 183 D C 1.573 177.929 176.300 0.093 0.000 0.975 183 D CA 1.335 55.434 54.000 0.165 0.000 0.940 183 D CB -0.787 40.105 40.800 0.154 0.000 0.884 183 D HN 0.444 nan 8.370 nan 0.000 0.505 184 V N -5.282 114.691 119.914 0.098 0.000 3.528 184 V HA 0.226 4.347 4.120 0.001 0.000 0.294 184 V C 1.461 177.729 176.094 0.289 0.000 1.404 184 V CA -0.717 61.682 62.300 0.164 0.000 1.065 184 V CB -0.692 31.213 31.823 0.136 0.000 0.904 184 V HN 0.011 nan 8.190 nan 0.000 0.435 185 W N 2.889 124.226 121.300 0.063 0.000 2.325 185 W HA 0.022 4.683 4.660 0.001 0.000 0.299 185 W C 2.480 179.104 176.519 0.175 0.000 1.215 185 W CA 1.554 58.861 57.345 -0.062 0.000 1.244 185 W CB -1.408 27.811 29.460 -0.402 0.000 1.140 185 W HN 0.420 nan 8.180 nan 0.000 0.523 186 G N -0.633 108.494 108.800 0.546 0.000 2.564 186 G HA2 -0.295 3.666 3.960 0.001 0.000 0.216 186 G HA3 -0.295 3.666 3.960 0.001 0.000 0.216 186 G C 1.322 176.417 174.900 0.324 0.000 1.124 186 G CA 0.856 46.273 45.100 0.529 0.000 0.764 186 G HN 0.444 nan 8.290 nan 0.000 0.550 187 N N -0.214 118.642 118.700 0.260 0.000 2.398 187 N HA -0.022 4.718 4.740 0.001 0.000 0.188 187 N C -0.324 175.277 175.510 0.150 0.000 1.122 187 N CA -0.202 52.952 53.050 0.174 0.000 0.866 187 N CB 0.166 38.737 38.487 0.140 0.000 0.970 187 N HN 0.117 nan 8.380 nan 0.000 0.462 188 D N 0.683 121.192 120.400 0.183 0.000 2.411 188 D HA 0.002 4.642 4.640 0.001 0.000 0.225 188 D C 1.116 177.496 176.300 0.133 0.000 1.156 188 D CA -0.110 53.972 54.000 0.137 0.000 0.874 188 D CB 1.240 42.107 40.800 0.112 0.000 1.034 188 D HN 0.210 nan 8.370 nan 0.000 0.502 189 S N 3.751 119.509 115.700 0.096 0.000 2.440 189 S HA -0.187 4.284 4.470 0.001 0.000 0.240 189 S C 1.239 175.879 174.600 0.066 0.000 1.014 189 S CA 0.863 59.109 58.200 0.076 0.000 0.980 189 S CB 0.028 63.272 63.200 0.072 0.000 0.775 189 S HN 0.453 nan 8.310 nan 0.000 0.499 190 N N -0.059 118.691 118.700 0.083 0.000 2.368 190 N HA 0.075 4.815 4.740 0.001 0.000 0.176 190 N C 1.302 176.862 175.510 0.083 0.000 1.021 190 N CA 0.924 54.016 53.050 0.069 0.000 0.888 190 N CB -0.456 38.073 38.487 0.071 0.000 0.995 190 N HN 0.685 nan 8.380 nan 0.000 0.437 191 Y N 2.217 122.488 120.300 -0.048 0.000 2.070 191 Y HA -0.284 4.267 4.550 0.001 0.000 0.279 191 Y C 2.787 178.608 175.900 -0.132 0.000 1.134 191 Y CA 2.485 60.532 58.100 -0.089 0.000 1.113 191 Y CB -0.559 37.848 38.460 -0.089 0.000 0.981 191 Y HN 0.123 nan 8.280 nan 0.000 0.487 192 T N -1.237 113.157 114.554 -0.266 0.000 2.653 192 T HA -0.311 4.039 4.350 0.001 0.000 0.268 192 T C 1.718 176.203 174.700 -0.359 0.000 1.035 192 T CA 2.121 63.939 62.100 -0.470 0.000 1.154 192 T CB -0.626 68.100 68.868 -0.235 0.000 0.862 192 T HN 0.359 nan 8.240 nan 0.000 0.441 193 K N 0.505 120.824 120.400 -0.136 0.000 2.218 193 K HA 0.043 4.363 4.320 0.001 0.000 0.205 193 K C 2.241 178.859 176.600 0.030 0.000 1.046 193 K CA 1.551 57.856 56.287 0.030 0.000 0.933 193 K CB -0.368 32.218 32.500 0.144 0.000 0.728 193 K HN 0.503 nan 8.250 nan 0.000 0.454 194 I N -0.123 120.411 120.570 -0.060 0.000 2.233 194 I HA -0.236 3.934 4.170 0.001 0.000 0.243 194 I C 2.056 178.045 176.117 -0.215 0.000 1.093 194 I CA 0.786 62.067 61.300 -0.031 0.000 1.380 194 I CB -0.201 37.826 38.000 0.046 0.000 1.067 194 I HN -0.078 nan 8.210 nan 0.000 0.413 195 V N 1.365 121.032 119.914 -0.411 0.000 2.282 195 V HA -0.349 3.771 4.120 0.001 0.000 0.249 195 V C 2.759 178.643 176.094 -0.349 0.000 1.057 195 V CA 2.202 64.249 62.300 -0.420 0.000 1.032 195 V CB -1.119 30.274 31.823 -0.716 0.000 0.645 195 V HN 0.508 nan 8.190 nan 0.000 0.447 196 A N -0.090 122.431 122.820 -0.498 0.000 1.877 196 A HA -0.132 4.188 4.320 0.001 0.000 0.216 196 A C 2.438 179.632 177.584 -0.649 0.000 1.186 196 A CA 2.248 53.788 52.037 -0.828 0.000 0.620 196 A CB -0.893 17.188 19.000 -1.532 0.000 0.822 196 A HN 0.598 nan 8.150 nan 0.000 0.443 197 A N -0.682 122.017 122.820 -0.202 0.000 1.902 197 A HA 0.003 4.323 4.320 0.001 0.000 0.217 197 A C 2.251 179.739 177.584 -0.159 0.000 1.181 197 A CA 1.801 53.846 52.037 0.013 0.000 0.623 197 A CB -0.936 18.066 19.000 0.003 0.000 0.818 197 A HN 0.380 nan 8.150 nan 0.000 0.443 198 V N 0.209 119.992 119.914 -0.219 0.000 2.261 198 V HA -0.285 3.835 4.120 0.001 0.000 0.246 198 V C 2.306 178.449 176.094 0.081 0.000 1.047 198 V CA 2.573 64.796 62.300 -0.127 0.000 1.015 198 V CB -0.821 30.980 31.823 -0.037 0.000 0.642 198 V HN 0.705 nan 8.190 nan 0.000 0.446 199 D N -0.686 119.736 120.400 0.036 0.000 2.104 199 D HA -0.256 4.384 4.640 0.001 0.000 0.194 199 D C 2.194 178.598 176.300 0.173 0.000 0.994 199 D CA 1.852 55.951 54.000 0.165 0.000 0.830 199 D CB -0.153 40.745 40.800 0.165 0.000 0.959 199 D HN 0.367 nan 8.370 nan 0.000 0.452 200 M N -0.836 118.695 119.600 -0.115 0.000 2.213 200 M HA -0.138 4.342 4.480 0.001 0.000 0.263 200 M C 1.678 178.139 176.300 0.269 0.000 1.062 200 M CA 1.215 56.557 55.300 0.069 0.000 1.105 200 M CB -0.142 32.415 32.600 -0.072 0.000 1.385 200 M HN 0.176 nan 8.290 nan 0.000 0.417 201 F N 0.195 120.172 119.950 0.045 0.000 2.128 201 F HA -0.080 4.447 4.527 0.001 0.000 0.295 201 F C 1.329 177.170 175.800 0.069 0.000 1.100 201 F CA 1.664 59.690 58.000 0.045 0.000 1.260 201 F CB -0.380 38.451 39.000 -0.281 0.000 1.009 201 F HN 0.065 nan 8.300 nan 0.000 0.476 202 F N -0.952 119.207 119.950 0.349 0.000 2.558 202 F HA -0.059 4.469 4.527 0.001 0.000 0.298 202 F C 2.293 178.143 175.800 0.083 0.000 1.119 202 F CA 0.892 59.014 58.000 0.204 0.000 1.451 202 F CB -0.573 38.595 39.000 0.281 0.000 1.091 202 F HN 0.142 nan 8.300 nan 0.000 0.563 203 H N -0.000 119.173 119.070 0.171 0.000 2.457 203 H HA -0.186 4.371 4.556 0.001 0.000 0.294 203 H C 2.086 177.335 175.328 -0.132 0.000 1.064 203 H CA 1.712 57.796 56.048 0.060 0.000 1.330 203 H CB 0.123 29.942 29.762 0.094 0.000 1.395 203 H HN 0.236 nan 8.280 nan 0.000 0.541 204 M N -0.568 118.863 119.600 -0.282 0.000 2.299 204 M HA 0.111 4.591 4.480 0.001 0.000 0.264 204 M C 0.015 175.846 176.300 -0.782 0.000 1.095 204 M CA 1.313 56.169 55.300 -0.740 0.000 1.165 204 M CB 0.115 31.965 32.600 -1.251 0.000 1.349 204 M HN 0.124 nan 8.290 nan 0.000 0.446 205 F N 1.277 121.037 119.950 -0.317 0.000 2.894 205 F HA 0.346 4.873 4.527 0.001 0.000 0.310 205 F C 1.137 176.945 175.800 0.013 0.000 1.204 205 F CA -0.348 57.554 58.000 -0.162 0.000 1.290 205 F CB -0.836 38.039 39.000 -0.208 0.000 1.317 205 F HN 0.113 nan 8.300 nan 0.000 0.545 206 K N 0.570 120.976 120.400 0.009 0.000 2.148 206 K HA -0.240 4.081 4.320 0.001 0.000 0.213 206 K C 0.566 177.223 176.600 0.095 0.000 1.050 206 K CA 1.532 57.834 56.287 0.024 0.000 0.932 206 K CB -0.085 32.363 32.500 -0.087 0.000 0.717 206 K HN 0.319 nan 8.250 nan 0.000 0.462 207 K N 1.097 121.566 120.400 0.115 0.000 2.266 207 K HA 0.140 4.461 4.320 0.001 0.000 0.274 207 K C -0.832 175.895 176.600 0.212 0.000 1.090 207 K CA -0.233 56.121 56.287 0.112 0.000 0.925 207 K CB 0.738 33.273 32.500 0.059 0.000 1.225 207 K HN 0.135 nan 8.250 nan 0.000 0.458 208 H N 1.932 121.038 119.070 0.059 0.000 3.153 208 H HA -0.026 4.531 4.556 0.001 0.000 0.323 208 H C 0.251 175.559 175.328 -0.033 0.000 1.096 208 H CA -0.372 55.723 56.048 0.078 0.000 1.385 208 H CB 1.136 31.050 29.762 0.253 0.000 2.027 208 H HN 0.708 nan 8.280 nan 0.000 0.499 209 E N 1.612 121.782 120.200 -0.050 0.000 2.147 209 E HA -0.165 4.185 4.350 0.001 0.000 0.199 209 E C 1.087 177.669 176.600 -0.029 0.000 1.005 209 E CA 1.956 58.338 56.400 -0.031 0.000 0.810 209 E CB -0.142 29.510 29.700 -0.080 0.000 0.736 209 E HN 0.342 nan 8.360 nan 0.000 0.460 210 C N 0.648 120.048 119.300 0.168 0.000 2.696 210 C HA 0.408 4.869 4.460 0.001 0.000 0.264 210 C C 2.503 176.894 174.990 -0.999 0.000 1.288 210 C CA -0.023 58.766 59.018 -0.382 0.000 1.717 210 C CB -0.891 26.822 27.740 -0.044 0.000 1.893 210 C HN 0.598 nan 8.230 nan 0.000 0.577 211 A N 1.485 123.796 122.820 -0.849 0.000 2.272 211 A HA -0.121 4.200 4.320 0.001 0.000 0.213 211 A C 2.160 179.413 177.584 -0.552 0.000 1.183 211 A CA 1.730 53.109 52.037 -1.097 0.000 0.719 211 A CB -0.488 18.324 19.000 -0.312 0.000 0.771 211 A HN 0.722 nan 8.150 nan 0.000 0.484 212 S N -0.870 114.553 115.700 -0.462 0.000 2.442 212 S HA -0.124 4.346 4.470 0.001 0.000 0.236 212 S C 1.536 176.108 174.600 -0.046 0.000 1.007 212 S CA 0.937 59.011 58.200 -0.210 0.000 0.965 212 S CB -0.994 62.089 63.200 -0.195 0.000 0.773 212 S HN 0.579 nan 8.310 nan 0.000 0.504 213 F N 1.980 121.880 119.950 -0.085 0.000 2.373 213 F HA -0.020 4.507 4.527 0.001 0.000 0.300 213 F C 2.795 178.701 175.800 0.178 0.000 1.080 213 F CA 0.193 58.241 58.000 0.080 0.000 1.417 213 F CB -0.169 38.910 39.000 0.132 0.000 1.070 213 F HN 0.113 nan 8.300 nan 0.000 0.546 214 R N 0.182 120.864 120.500 0.302 0.000 2.139 214 R HA -0.202 4.138 4.340 0.001 0.000 0.243 214 R C 0.486 176.954 176.300 0.281 0.000 1.145 214 R CA 0.552 56.830 56.100 0.297 0.000 0.976 214 R CB -1.174 29.264 30.300 0.230 0.000 0.866 214 R HN 0.316 nan 8.270 nan 0.000 0.449 215 Y N 0.969 121.370 120.300 0.169 0.000 2.987 215 Y HA -0.120 4.431 4.550 0.001 0.000 0.339 215 Y C 1.647 177.648 175.900 0.169 0.000 1.272 215 Y CA 1.248 59.438 58.100 0.150 0.000 1.562 215 Y CB 0.332 38.877 38.460 0.142 0.000 1.253 215 Y HN 0.528 nan 8.280 nan 0.000 0.604 216 G N 3.234 112.039 108.800 0.008 0.000 2.413 216 G HA2 -0.446 3.514 3.960 0.001 0.000 0.259 216 G HA3 -0.446 3.514 3.960 0.001 0.000 0.259 216 G C 1.070 176.103 174.900 0.222 0.000 1.003 216 G CA 1.091 46.286 45.100 0.159 0.000 0.629 216 G HN 0.819 nan 8.290 nan 0.000 0.548 217 T N -0.375 114.326 114.554 0.246 0.000 3.100 217 T HA 0.389 4.740 4.350 0.001 0.000 0.253 217 T C 2.168 177.003 174.700 0.226 0.000 1.118 217 T CA 0.904 63.152 62.100 0.247 0.000 1.058 217 T CB -0.142 68.861 68.868 0.224 0.000 0.953 217 T HN 0.461 nan 8.240 nan 0.000 0.515 218 I N 1.351 122.024 120.570 0.172 0.000 2.617 218 I HA -0.016 4.154 4.170 0.001 0.000 0.256 218 I C 1.846 178.040 176.117 0.127 0.000 1.167 218 I CA 0.811 62.204 61.300 0.154 0.000 1.469 218 I CB 0.219 38.280 38.000 0.102 0.000 1.098 218 I HN 0.154 nan 8.210 nan 0.000 0.436 219 V N -1.345 118.620 119.914 0.085 0.000 3.590 219 V HA -0.010 4.110 4.120 0.001 0.000 0.272 219 V C 1.833 177.984 176.094 0.095 0.000 1.233 219 V CA 1.167 63.492 62.300 0.041 0.000 1.182 219 V CB -1.273 30.516 31.823 -0.057 0.000 0.901 219 V HN 0.498 nan 8.190 nan 0.000 0.485 220 S N 0.081 115.904 115.700 0.204 0.000 2.492 220 S HA 0.117 4.588 4.470 0.001 0.000 0.218 220 S C 1.292 175.956 174.600 0.107 0.000 1.016 220 S CA -0.101 58.245 58.200 0.244 0.000 0.916 220 S CB -0.292 63.094 63.200 0.310 0.000 0.791 220 S HN 0.700 nan 8.310 nan 0.000 0.513 221 R N 0.665 121.176 120.500 0.017 0.000 2.343 221 R HA 0.243 4.584 4.340 0.001 0.000 0.326 221 R C -0.828 175.339 176.300 -0.222 0.000 1.055 221 R CA 0.026 55.861 56.100 -0.441 0.000 0.961 221 R CB -0.864 29.236 30.300 -0.333 0.000 0.978 221 R HN 0.397 nan 8.270 nan 0.000 0.443 222 F N 0.842 120.625 119.950 -0.278 0.000 2.884 222 F HA -0.306 4.222 4.527 0.001 0.000 0.294 222 F C 0.453 176.213 175.800 -0.065 0.000 0.723 222 F CA 0.944 58.852 58.000 -0.153 0.000 1.294 222 F CB -1.016 37.903 39.000 -0.135 0.000 1.551 222 F HN 0.594 nan 8.300 nan 0.000 0.363 223 K N 1.829 122.272 120.400 0.072 0.000 2.491 223 K HA 0.031 4.351 4.320 0.001 0.000 0.279 223 K C 0.567 177.219 176.600 0.088 0.000 1.026 223 K CA 0.962 57.296 56.287 0.079 0.000 1.070 223 K CB 0.233 32.780 32.500 0.078 0.000 0.887 223 K HN 0.262 nan 8.250 nan 0.000 0.481 224 D N 2.174 122.622 120.400 0.080 0.000 2.870 224 D HA -0.165 4.475 4.640 0.001 0.000 0.228 224 D C -0.848 175.524 176.300 0.119 0.000 1.147 224 D CA 0.922 54.967 54.000 0.075 0.000 0.757 224 D CB -1.790 39.045 40.800 0.057 0.000 1.091 224 D HN 0.517 nan 8.370 nan 0.000 0.429 225 C N -0.110 119.274 119.300 0.140 0.000 2.814 225 C HA 0.663 5.124 4.460 0.001 0.000 0.242 225 C C 2.054 177.100 174.990 0.093 0.000 1.704 225 C CA -0.211 58.912 59.018 0.174 0.000 1.608 225 C CB -0.299 27.580 27.740 0.231 0.000 2.939 225 C HN 0.535 nan 8.230 nan 0.000 0.512 226 A N 1.183 124.052 122.820 0.081 0.000 1.902 226 A HA 0.085 4.406 4.320 0.001 0.000 0.217 226 A C 2.342 180.005 177.584 0.131 0.000 1.181 226 A CA 2.058 54.139 52.037 0.073 0.000 0.623 226 A CB -0.502 18.530 19.000 0.054 0.000 0.818 226 A HN 0.697 nan 8.150 nan 0.000 0.443 227 A N -0.006 122.920 122.820 0.177 0.000 1.865 227 A HA -0.125 4.196 4.320 0.001 0.000 0.217 227 A C 2.158 179.869 177.584 0.211 0.000 1.191 227 A CA 1.576 53.778 52.037 0.275 0.000 0.623 227 A CB -0.756 18.358 19.000 0.191 0.000 0.826 227 A HN 0.479 nan 8.150 nan 0.000 0.444 228 L N -0.927 120.358 121.223 0.104 0.000 2.051 228 L HA -0.308 4.033 4.340 0.001 0.000 0.214 228 L C 3.076 179.937 176.870 -0.015 0.000 1.076 228 L CA 1.389 56.252 54.840 0.039 0.000 0.758 228 L CB -0.546 41.439 42.059 -0.124 0.000 0.890 228 L HN 0.506 nan 8.230 nan 0.000 0.433 229 A N -0.592 122.160 122.820 -0.113 0.000 1.929 229 A HA -0.205 4.116 4.320 0.001 0.000 0.216 229 A C 2.419 179.811 177.584 -0.320 0.000 1.176 229 A CA 1.996 53.856 52.037 -0.296 0.000 0.628 229 A CB -0.789 18.024 19.000 -0.311 0.000 0.816 229 A HN 0.506 nan 8.150 nan 0.000 0.444 230 T N -2.642 111.912 114.554 -0.001 0.000 2.867 230 T HA -0.148 4.202 4.350 0.001 0.000 0.268 230 T C 1.691 176.539 174.700 0.247 0.000 1.057 230 T CA 1.597 63.749 62.100 0.087 0.000 1.136 230 T CB -0.458 68.548 68.868 0.230 0.000 0.874 230 T HN 0.310 nan 8.240 nan 0.000 0.466 231 F N 2.567 122.685 119.950 0.279 0.000 2.102 231 F HA 0.163 4.690 4.527 0.001 0.000 0.298 231 F C 2.441 178.331 175.800 0.150 0.000 1.105 231 F CA 1.072 59.287 58.000 0.358 0.000 1.239 231 F CB -1.110 38.066 39.000 0.293 0.000 0.991 231 F HN 0.261 nan 8.300 nan 0.000 0.474 232 G N -0.760 107.970 108.800 -0.118 0.000 2.476 232 G HA2 -0.314 3.646 3.960 0.001 0.000 0.218 232 G HA3 -0.314 3.646 3.960 0.001 0.000 0.218 232 G C 1.577 176.441 174.900 -0.061 0.000 1.164 232 G CA 1.306 46.276 45.100 -0.217 0.000 0.768 232 G HN 0.589 nan 8.290 nan 0.000 0.560 233 H N -0.903 118.130 119.070 -0.062 0.000 2.389 233 H HA -0.008 4.549 4.556 0.001 0.000 0.299 233 H C 2.489 177.757 175.328 -0.100 0.000 1.081 233 H CA 0.563 56.566 56.048 -0.075 0.000 1.345 233 H CB 0.044 29.773 29.762 -0.055 0.000 1.393 233 H HN 0.252 nan 8.280 nan 0.000 0.520 234 L N 0.787 122.043 121.223 0.054 0.000 2.042 234 L HA -0.204 4.136 4.340 0.001 0.000 0.210 234 L C 2.216 179.049 176.870 -0.062 0.000 1.076 234 L CA 1.413 56.234 54.840 -0.032 0.000 0.749 234 L CB -0.703 41.393 42.059 0.062 0.000 0.893 234 L HN 0.378 nan 8.230 nan 0.000 0.432 235 C N -0.764 118.487 119.300 -0.082 0.000 2.453 235 C HA -0.098 4.362 4.460 0.001 0.000 0.277 235 C C 2.639 177.580 174.990 -0.083 0.000 1.262 235 C CA 0.255 59.217 59.018 -0.095 0.000 1.718 235 C CB -0.914 26.713 27.740 -0.190 0.000 2.031 235 C HN 0.428 nan 8.230 nan 0.000 0.480 236 K N 0.614 120.969 120.400 -0.076 0.000 2.147 236 K HA 0.005 4.325 4.320 0.001 0.000 0.205 236 K C 1.755 178.302 176.600 -0.088 0.000 1.049 236 K CA 0.986 57.232 56.287 -0.068 0.000 0.936 236 K CB -0.436 32.035 32.500 -0.047 0.000 0.722 236 K HN 0.480 nan 8.250 nan 0.000 0.446 237 I N 1.241 121.746 120.570 -0.108 0.000 3.645 237 I HA -0.105 4.066 4.170 0.001 0.000 0.300 237 I C 1.450 177.458 176.117 -0.180 0.000 1.260 237 I CA 1.050 62.264 61.300 -0.143 0.000 1.365 237 I CB -0.099 37.806 38.000 -0.157 0.000 1.077 237 I HN 0.133 nan 8.210 nan 0.000 0.439 238 T N -3.461 110.980 114.554 -0.188 0.000 3.014 238 T HA 0.242 4.593 4.350 0.001 0.000 0.250 238 T C 1.557 176.172 174.700 -0.141 0.000 1.060 238 T CA 0.734 62.697 62.100 -0.228 0.000 1.040 238 T CB 0.534 69.221 68.868 -0.301 0.000 0.971 238 T HN 0.376 nan 8.240 nan 0.000 0.497 239 G N 1.611 110.353 108.800 -0.096 0.000 2.199 239 G HA2 -0.253 3.707 3.960 0.001 0.000 0.254 239 G HA3 -0.253 3.707 3.960 0.001 0.000 0.254 239 G C 0.089 174.973 174.900 -0.026 0.000 0.982 239 G CA 0.320 45.384 45.100 -0.060 0.000 0.632 239 G HN 0.588 nan 8.290 nan 0.000 0.529 240 M N 1.840 121.435 119.600 -0.007 0.000 2.228 240 M HA 0.463 4.944 4.480 0.001 0.000 0.326 240 M C 1.425 177.755 176.300 0.050 0.000 1.122 240 M CA 0.205 55.537 55.300 0.053 0.000 1.161 240 M CB 1.006 33.682 32.600 0.127 0.000 1.437 240 M HN 0.484 nan 8.290 nan 0.000 0.465 241 S N -0.275 115.468 115.700 0.073 0.000 2.608 241 S HA 0.074 4.545 4.470 0.001 0.000 0.261 241 S C 1.214 175.870 174.600 0.093 0.000 1.314 241 S CA -0.114 58.123 58.200 0.062 0.000 0.992 241 S CB 0.756 63.998 63.200 0.070 0.000 0.935 241 S HN 0.868 nan 8.310 nan 0.000 0.564 242 T N -1.118 113.479 114.554 0.073 0.000 2.904 242 T HA -0.105 4.245 4.350 0.001 0.000 0.267 242 T C 1.426 176.280 174.700 0.255 0.000 1.059 242 T CA 1.058 63.236 62.100 0.129 0.000 1.137 242 T CB -0.599 68.317 68.868 0.079 0.000 0.879 242 T HN 0.763 nan 8.240 nan 0.000 0.467 243 E N 1.334 121.640 120.200 0.177 0.000 2.158 243 E HA -0.081 4.270 4.350 0.001 0.000 0.191 243 E C 1.532 178.238 176.600 0.177 0.000 0.982 243 E CA 0.902 57.402 56.400 0.166 0.000 0.823 243 E CB -0.439 29.328 29.700 0.111 0.000 0.766 243 E HN 0.465 nan 8.360 nan 0.000 0.468 244 D N 1.540 122.051 120.400 0.185 0.000 2.097 244 D HA -0.076 4.564 4.640 0.001 0.000 0.197 244 D C 2.248 178.746 176.300 0.329 0.000 0.984 244 D CA 0.853 54.987 54.000 0.223 0.000 0.826 244 D CB -0.233 40.694 40.800 0.212 0.000 0.973 244 D HN -0.003 nan 8.370 nan 0.000 0.460 245 V N 1.122 121.253 119.914 0.362 0.000 2.324 245 V HA -0.289 3.831 4.120 0.001 0.000 0.250 245 V C 2.448 178.831 176.094 0.480 0.000 1.060 245 V CA 2.065 64.656 62.300 0.485 0.000 1.042 245 V CB -0.815 31.328 31.823 0.532 0.000 0.650 245 V HN 0.259 nan 8.190 nan 0.000 0.450 246 T N -0.015 114.772 114.554 0.389 0.000 2.720 246 T HA -0.222 4.129 4.350 0.001 0.000 0.268 246 T C 1.967 176.751 174.700 0.139 0.000 1.037 246 T CA 2.212 64.460 62.100 0.247 0.000 1.144 246 T CB -0.507 68.461 68.868 0.166 0.000 0.864 246 T HN 0.806 nan 8.240 nan 0.000 0.444 247 T N -1.726 112.899 114.554 0.117 0.000 2.962 247 T HA -0.099 4.251 4.350 0.001 0.000 0.270 247 T C 1.510 176.143 174.700 -0.113 0.000 1.088 247 T CA 0.489 62.580 62.100 -0.015 0.000 1.127 247 T CB -0.647 68.191 68.868 -0.051 0.000 0.883 247 T HN 0.538 nan 8.240 nan 0.000 0.493 248 W N 1.319 122.561 121.300 -0.096 0.000 3.077 248 W HA 0.441 5.101 4.660 0.001 0.000 0.245 248 W C 0.411 176.842 176.519 -0.146 0.000 1.316 248 W CA -0.883 56.316 57.345 -0.243 0.000 1.537 248 W CB -0.194 28.792 29.460 -0.790 0.000 1.131 248 W HN 0.213 nan 8.180 nan 0.000 0.695 249 I N 1.791 122.352 120.570 -0.016 0.000 2.598 249 I HA -0.112 4.058 4.170 0.001 0.000 0.284 249 I C 0.782 176.759 176.117 -0.232 0.000 1.140 249 I CA 0.806 61.901 61.300 -0.342 0.000 1.420 249 I CB 0.583 38.381 38.000 -0.337 0.000 1.387 249 I HN -0.106 nan 8.210 nan 0.000 0.553 250 L N 6.104 127.171 121.223 -0.260 0.000 3.229 250 L HA 0.253 4.594 4.340 0.001 0.000 0.286 250 L C -0.949 175.859 176.870 -0.104 0.000 1.239 250 L CA -0.146 54.623 54.840 -0.119 0.000 1.035 250 L CB -0.111 41.946 42.059 -0.004 0.000 1.408 250 L HN 0.661 nan 8.230 nan 0.000 0.593 251 N N -1.089 117.516 118.700 -0.159 0.000 2.264 251 N HA 0.340 5.080 4.740 0.001 0.000 0.288 251 N C 0.246 175.692 175.510 -0.107 0.000 1.094 251 N CA -0.891 52.098 53.050 -0.101 0.000 0.817 251 N CB 1.319 39.758 38.487 -0.080 0.000 1.604 251 N HN -0.210 nan 8.380 nan 0.000 0.473 252 R N 0.975 121.432 120.500 -0.071 0.000 2.122 252 R HA -0.202 4.139 4.340 0.001 0.000 0.236 252 R C 1.178 177.438 176.300 -0.068 0.000 1.129 252 R CA 2.060 58.121 56.100 -0.064 0.000 0.925 252 R CB -0.125 30.149 30.300 -0.045 0.000 0.850 252 R HN 0.787 nan 8.270 nan 0.000 0.431 253 E N 0.245 120.410 120.200 -0.058 0.000 2.331 253 E HA -0.125 4.225 4.350 0.001 0.000 0.199 253 E C 1.915 178.492 176.600 -0.037 0.000 1.008 253 E CA 0.995 57.368 56.400 -0.046 0.000 0.843 253 E CB -0.281 29.393 29.700 -0.043 0.000 0.761 253 E HN 0.265 nan 8.360 nan 0.000 0.507 254 V N 1.736 121.608 119.914 -0.069 0.000 2.346 254 V HA -0.113 4.007 4.120 0.001 0.000 0.244 254 V C 2.636 178.684 176.094 -0.075 0.000 1.037 254 V CA 1.508 63.774 62.300 -0.058 0.000 1.029 254 V CB -0.740 30.951 31.823 -0.221 0.000 0.663 254 V HN 0.386 nan 8.190 nan 0.000 0.454 255 A N 0.153 122.903 122.820 -0.117 0.000 1.883 255 A HA -0.293 4.027 4.320 0.001 0.000 0.217 255 A C 1.966 179.504 177.584 -0.078 0.000 1.186 255 A CA 2.232 54.208 52.037 -0.103 0.000 0.624 255 A CB -0.788 18.154 19.000 -0.097 0.000 0.822 255 A HN 0.521 nan 8.150 nan 0.000 0.444 256 D N -0.476 119.888 120.400 -0.060 0.000 2.160 256 D HA -0.201 4.439 4.640 0.001 0.000 0.189 256 D C 1.878 178.148 176.300 -0.050 0.000 1.003 256 D CA 1.885 55.857 54.000 -0.046 0.000 0.846 256 D CB -0.529 40.250 40.800 -0.036 0.000 0.949 256 D HN 0.630 nan 8.370 nan 0.000 0.446 257 E N -0.576 119.597 120.200 -0.045 0.000 2.049 257 E HA -0.227 4.123 4.350 0.001 0.000 0.198 257 E C 1.937 178.459 176.600 -0.130 0.000 1.007 257 E CA 1.350 57.716 56.400 -0.055 0.000 0.809 257 E CB -0.148 29.558 29.700 0.010 0.000 0.749 257 E HN 0.125 nan 8.360 nan 0.000 0.450 258 M N -0.084 119.412 119.600 -0.172 0.000 2.065 258 M HA -0.174 4.307 4.480 0.001 0.000 0.259 258 M C 2.042 178.241 176.300 -0.168 0.000 1.069 258 M CA 1.450 56.586 55.300 -0.273 0.000 1.110 258 M CB -0.391 32.060 32.600 -0.248 0.000 1.328 258 M HN 0.043 nan 8.290 nan 0.000 0.405 259 V N 0.857 120.711 119.914 -0.101 0.000 2.278 259 V HA -0.368 3.752 4.120 0.001 0.000 0.251 259 V C 2.544 178.626 176.094 -0.021 0.000 1.062 259 V CA 2.514 64.781 62.300 -0.054 0.000 1.038 259 V CB -1.266 30.533 31.823 -0.040 0.000 0.646 259 V HN 0.769 nan 8.190 nan 0.000 0.447 260 Q N -0.571 119.219 119.800 -0.016 0.000 2.135 260 Q HA -0.238 4.103 4.340 0.001 0.000 0.204 260 Q C 2.124 178.172 176.000 0.080 0.000 0.981 260 Q CA 2.129 57.958 55.803 0.043 0.000 0.856 260 Q CB -0.153 28.586 28.738 0.001 0.000 0.902 260 Q HN 0.636 nan 8.270 nan 0.000 0.425 261 M N -0.643 118.961 119.600 0.007 0.000 2.349 261 M HA 0.003 4.484 4.480 0.001 0.000 0.266 261 M C 1.254 177.686 176.300 0.219 0.000 1.076 261 M CA 0.659 56.024 55.300 0.108 0.000 1.126 261 M CB 0.214 32.808 32.600 -0.010 0.000 1.392 261 M HN 0.232 nan 8.290 nan 0.000 0.440 262 M N 0.577 120.230 119.600 0.088 0.000 2.453 262 M HA 0.227 4.708 4.480 0.001 0.000 0.239 262 M C -0.009 176.344 176.300 0.089 0.000 1.151 262 M CA -0.291 55.062 55.300 0.089 0.000 0.989 262 M CB -0.912 31.699 32.600 0.019 0.000 1.548 262 M HN 0.162 nan 8.290 nan 0.000 0.479 263 L N 3.515 124.798 121.223 0.100 0.000 2.593 263 L HA 0.040 4.380 4.340 0.001 0.000 0.287 263 L C -2.115 174.773 176.870 0.031 0.000 1.243 263 L CA -0.334 54.505 54.840 -0.001 0.000 0.890 263 L CB -0.048 41.902 42.059 -0.183 0.000 1.134 263 L HN 0.037 nan 8.230 nan 0.000 0.502 264 P HA 0.347 nan 4.420 nan 0.000 0.278 264 P C -0.052 177.271 177.300 0.038 0.000 1.258 264 P CA 0.130 63.246 63.100 0.027 0.000 0.811 264 P CB 0.831 32.538 31.700 0.010 0.000 1.063 265 G N 0.885 109.718 108.800 0.054 0.000 2.272 265 G HA2 -0.221 3.739 3.960 0.001 0.000 0.280 265 G HA3 -0.221 3.739 3.960 0.001 0.000 0.280 265 G C 0.443 175.435 174.900 0.154 0.000 1.067 265 G CA -0.146 44.995 45.100 0.068 0.000 0.902 265 G HN 0.524 nan 8.290 nan 0.000 0.500 266 Q N -0.776 119.133 119.800 0.183 0.000 2.189 266 Q HA 0.238 4.578 4.340 0.001 0.000 0.223 266 Q C 0.937 177.078 176.000 0.236 0.000 0.828 266 Q CA 0.408 56.427 55.803 0.360 0.000 0.967 266 Q CB 0.553 29.556 28.738 0.443 0.000 1.139 266 Q HN 0.834 nan 8.270 nan 0.000 0.497 267 E N 0.509 120.726 120.200 0.029 0.000 3.070 267 E HA -0.217 4.134 4.350 0.001 0.000 0.285 267 E C 1.008 177.624 176.600 0.027 0.000 0.972 267 E CA 0.551 56.910 56.400 -0.069 0.000 0.915 267 E CB -1.420 28.080 29.700 -0.333 0.000 1.466 267 E HN 0.575 nan 8.360 nan 0.000 0.432 268 I N -1.561 119.049 120.570 0.068 0.000 2.493 268 I HA -0.162 4.008 4.170 0.001 0.000 0.254 268 I C 1.620 177.775 176.117 0.063 0.000 1.160 268 I CA 1.926 63.263 61.300 0.060 0.000 1.445 268 I CB -0.259 37.738 38.000 -0.005 0.000 1.086 268 I HN 0.017 nan 8.210 nan 0.000 0.433 269 D N 0.654 121.079 120.400 0.042 0.000 2.339 269 D HA 0.028 4.668 4.640 0.001 0.000 0.217 269 D C 0.746 177.059 176.300 0.021 0.000 1.050 269 D CA 0.054 54.073 54.000 0.033 0.000 0.856 269 D CB -0.192 40.625 40.800 0.028 0.000 0.922 269 D HN 0.310 nan 8.370 nan 0.000 0.518 270 K N 0.213 120.620 120.400 0.011 0.000 2.258 270 K HA 0.371 4.691 4.320 0.001 0.000 0.264 270 K C 0.988 177.590 176.600 0.003 0.000 1.007 270 K CA 0.101 56.382 56.287 -0.010 0.000 0.941 270 K CB 1.380 33.855 32.500 -0.042 0.000 0.966 270 K HN 0.054 nan 8.250 nan 0.000 0.480 271 A N 3.319 126.131 122.820 -0.014 0.000 1.824 271 A HA -0.133 4.188 4.320 0.001 0.000 0.215 271 A C -0.126 177.466 177.584 0.014 0.000 1.209 271 A CA 1.545 53.584 52.037 0.004 0.000 0.614 271 A CB -0.304 18.666 19.000 -0.051 0.000 0.852 271 A HN 0.790 nan 8.150 nan 0.000 0.447 272 D N -0.766 119.605 120.400 -0.048 0.000 2.462 272 D HA 0.492 5.133 4.640 0.001 0.000 0.249 272 D C -0.366 175.995 176.300 0.102 0.000 1.117 272 D CA -0.010 53.975 54.000 -0.026 0.000 0.900 272 D CB 1.301 41.990 40.800 -0.185 0.000 1.039 272 D HN 0.291 nan 8.370 nan 0.000 0.516 273 S N 1.064 116.811 115.700 0.078 0.000 2.759 273 S HA 0.377 4.848 4.470 0.001 0.000 0.310 273 S C 0.288 175.008 174.600 0.200 0.000 1.123 273 S CA -0.621 57.646 58.200 0.112 0.000 0.959 273 S CB 0.702 63.931 63.200 0.048 0.000 1.172 273 S HN 0.395 nan 8.310 nan 0.000 0.539 274 Y N 0.725 121.285 120.300 0.433 0.000 2.395 274 Y HA -0.005 4.545 4.550 0.001 0.000 0.293 274 Y C 2.551 178.724 175.900 0.456 0.000 1.123 274 Y CA 0.935 59.352 58.100 0.527 0.000 1.227 274 Y CB -0.069 38.702 38.460 0.518 0.000 1.012 274 Y HN 0.566 nan 8.280 nan 0.000 0.552 275 M N 1.417 121.381 119.600 0.607 0.000 2.108 275 M HA -0.190 4.291 4.480 0.001 0.000 0.257 275 M C -1.209 175.127 176.300 0.061 0.000 1.071 275 M CA 2.128 57.666 55.300 0.397 0.000 1.093 275 M CB -1.599 31.230 32.600 0.381 0.000 1.345 275 M HN 0.040 nan 8.290 nan 0.000 0.403 276 P HA -0.114 nan 4.420 nan 0.000 0.222 276 P C 0.096 176.934 177.300 -0.771 0.000 1.147 276 P CA 1.322 63.860 63.100 -0.936 0.000 0.790 276 P CB -0.297 30.453 31.700 -1.583 0.000 0.780 277 Y N -1.094 119.139 120.300 -0.112 0.000 2.658 277 Y HA 0.217 4.767 4.550 0.001 0.000 0.276 277 Y C 1.821 177.701 175.900 -0.034 0.000 1.167 277 Y CA -0.567 57.450 58.100 -0.138 0.000 1.230 277 Y CB -1.040 37.246 38.460 -0.290 0.000 1.144 277 Y HN -0.126 nan 8.280 nan 0.000 0.529 278 L N -2.284 119.007 121.223 0.114 0.000 2.129 278 L HA -0.203 4.138 4.340 0.001 0.000 0.212 278 L C 1.547 178.432 176.870 0.025 0.000 1.087 278 L CA 1.539 56.434 54.840 0.091 0.000 0.757 278 L CB -0.341 41.779 42.059 0.102 0.000 0.896 278 L HN 0.134 nan 8.230 nan 0.000 0.434 279 I N 0.828 121.416 120.570 0.029 0.000 2.235 279 I HA -0.159 4.011 4.170 0.001 0.000 0.241 279 I C 2.157 178.274 176.117 -0.000 0.000 1.085 279 I CA 1.336 62.644 61.300 0.014 0.000 1.378 279 I CB -1.093 36.928 38.000 0.035 0.000 1.076 279 I HN 0.302 nan 8.210 nan 0.000 0.415 280 D N 0.410 120.793 120.400 -0.030 0.000 2.219 280 D HA -0.126 4.514 4.640 0.001 0.000 0.205 280 D C 1.732 177.955 176.300 -0.128 0.000 0.970 280 D CA 0.970 54.906 54.000 -0.107 0.000 0.851 280 D CB -0.084 40.607 40.800 -0.182 0.000 0.943 280 D HN 0.187 nan 8.370 nan 0.000 0.488 281 F N 0.121 120.055 119.950 -0.026 0.000 2.773 281 F HA 0.247 4.774 4.527 0.001 0.000 0.304 281 F C 1.844 177.548 175.800 -0.160 0.000 1.129 281 F CA -0.050 57.896 58.000 -0.090 0.000 1.378 281 F CB -0.348 38.600 39.000 -0.087 0.000 1.095 281 F HN -0.074 nan 8.300 nan 0.000 0.565 282 G N 0.783 109.595 108.800 0.019 0.000 2.283 282 G HA2 -0.311 3.649 3.960 0.001 0.000 0.280 282 G HA3 -0.311 3.649 3.960 0.001 0.000 0.280 282 G C 1.201 175.961 174.900 -0.234 0.000 1.029 282 G CA 0.593 45.656 45.100 -0.063 0.000 0.840 282 G HN 0.444 nan 8.290 nan 0.000 0.505 283 L N -0.812 120.193 121.223 -0.364 0.000 2.201 283 L HA 0.155 4.495 4.340 0.001 0.000 0.212 283 L C 1.510 178.086 176.870 -0.490 0.000 1.105 283 L CA 1.552 55.887 54.840 -0.841 0.000 0.775 283 L CB -0.327 41.318 42.059 -0.689 0.000 0.913 283 L HN 0.535 nan 8.230 nan 0.000 0.440 284 S N -1.323 114.246 115.700 -0.219 0.000 2.541 284 S HA 0.372 4.842 4.470 0.001 0.000 0.271 284 S C 0.356 174.916 174.600 -0.067 0.000 1.133 284 S CA -0.179 57.953 58.200 -0.114 0.000 0.876 284 S CB 1.944 65.094 63.200 -0.084 0.000 1.105 284 S HN 0.147 nan 8.310 nan 0.000 0.470 285 S N 2.319 117.990 115.700 -0.049 0.000 2.540 285 S HA 0.394 4.864 4.470 0.001 0.000 0.222 285 S C 0.097 174.677 174.600 -0.033 0.000 1.008 285 S CA -0.311 57.872 58.200 -0.029 0.000 0.939 285 S CB -0.080 63.110 63.200 -0.016 0.000 0.865 285 S HN 0.594 nan 8.310 nan 0.000 0.499 286 K N 2.217 122.582 120.400 -0.058 0.000 2.690 286 K HA 0.392 4.713 4.320 0.001 0.000 0.243 286 K C -0.740 175.786 176.600 -0.124 0.000 0.982 286 K CA -0.046 56.196 56.287 -0.074 0.000 0.955 286 K CB 1.636 34.090 32.500 -0.076 0.000 1.185 286 K HN 0.081 nan 8.250 nan 0.000 0.467 287 S N 4.142 119.785 115.700 -0.096 0.000 2.549 287 S HA 0.201 4.671 4.470 0.001 0.000 0.283 287 S C -1.691 172.745 174.600 -0.273 0.000 1.320 287 S CA -1.042 57.086 58.200 -0.120 0.000 1.058 287 S CB 0.650 63.859 63.200 0.016 0.000 0.882 287 S HN 0.492 nan 8.310 nan 0.000 0.498 288 P HA 0.069 nan 4.420 nan 0.000 0.229 288 P C -0.212 176.694 177.300 -0.657 0.000 1.160 288 P CA 0.849 63.457 63.100 -0.819 0.000 0.777 288 P CB -0.006 30.801 31.700 -1.487 0.000 0.814 289 Y N -1.119 119.136 120.300 -0.075 0.000 2.458 289 Y HA 0.196 4.747 4.550 0.001 0.000 0.256 289 Y C 1.393 177.285 175.900 -0.013 0.000 1.159 289 Y CA -0.599 57.485 58.100 -0.027 0.000 1.261 289 Y CB -0.828 37.646 38.460 0.023 0.000 1.119 289 Y HN -0.124 nan 8.280 nan 0.000 0.524 290 S N -0.468 115.262 115.700 0.051 0.000 2.584 290 S HA -0.023 4.447 4.470 0.001 0.000 0.270 290 S C 1.738 176.347 174.600 0.015 0.000 1.346 290 S CA 0.115 58.334 58.200 0.032 0.000 1.018 290 S CB 1.454 64.648 63.200 -0.009 0.000 0.899 290 S HN 0.332 nan 8.310 nan 0.000 0.542 291 S N 1.414 117.095 115.700 -0.031 0.000 2.428 291 S HA -0.118 4.353 4.470 0.001 0.000 0.230 291 S C 1.703 176.246 174.600 -0.095 0.000 1.014 291 S CA 0.987 59.111 58.200 -0.128 0.000 0.957 291 S CB -0.959 61.987 63.200 -0.422 0.000 0.784 291 S HN 1.315 nan 8.310 nan 0.000 0.499 292 V N -1.291 118.586 119.914 -0.061 0.000 2.951 292 V HA 0.343 4.463 4.120 0.001 0.000 0.255 292 V C 1.964 178.049 176.094 -0.014 0.000 1.088 292 V CA 1.115 63.397 62.300 -0.031 0.000 1.109 292 V CB -0.564 31.243 31.823 -0.026 0.000 0.724 292 V HN 0.188 nan 8.190 nan 0.000 0.471 293 K N 1.155 121.542 120.400 -0.023 0.000 2.404 293 K HA 0.232 4.553 4.320 0.001 0.000 0.194 293 K C 0.359 176.953 176.600 -0.011 0.000 1.023 293 K CA 0.163 56.430 56.287 -0.034 0.000 1.094 293 K CB -0.048 32.406 32.500 -0.077 0.000 0.841 293 K HN 0.558 nan 8.250 nan 0.000 0.523 294 N N 0.763 119.486 118.700 0.038 0.000 2.610 294 N HA 0.123 4.863 4.740 0.001 0.000 0.307 294 N C -2.314 173.327 175.510 0.218 0.000 1.813 294 N CA -1.059 52.058 53.050 0.112 0.000 0.901 294 N CB 1.384 39.945 38.487 0.122 0.000 1.354 294 N HN -0.032 nan 8.380 nan 0.000 0.491 295 P HA -0.112 nan 4.420 nan 0.000 0.213 295 P C 1.482 178.931 177.300 0.247 0.000 1.170 295 P CA 1.365 64.575 63.100 0.183 0.000 0.898 295 P CB 0.339 32.083 31.700 0.073 0.000 0.787 296 A N -0.691 122.223 122.820 0.155 0.000 1.884 296 A HA -0.256 4.064 4.320 0.001 0.000 0.219 296 A C 2.240 180.009 177.584 0.308 0.000 1.197 296 A CA 2.117 54.248 52.037 0.157 0.000 0.637 296 A CB -1.974 17.064 19.000 0.063 0.000 0.827 296 A HN 0.184 nan 8.150 nan 0.000 0.450 297 F N -0.044 120.016 119.950 0.183 0.000 2.069 297 F HA -0.233 4.295 4.527 0.001 0.000 0.298 297 F C 2.255 178.282 175.800 0.379 0.000 1.113 297 F CA 2.565 60.723 58.000 0.264 0.000 1.214 297 F CB -0.751 38.352 39.000 0.172 0.000 0.978 297 F HN 0.502 nan 8.300 nan 0.000 0.474 298 H N -0.697 118.605 119.070 0.387 0.000 2.321 298 H HA -0.297 4.259 4.556 0.001 0.000 0.295 298 H C 2.084 177.503 175.328 0.152 0.000 1.102 298 H CA 2.572 58.769 56.048 0.248 0.000 1.266 298 H CB -0.892 29.017 29.762 0.244 0.000 1.363 298 H HN 0.410 nan 8.280 nan 0.000 0.492 299 F N -0.527 119.459 119.950 0.060 0.000 2.031 299 F HA -0.214 4.313 4.527 0.001 0.000 0.295 299 F C 2.361 178.145 175.800 -0.026 0.000 1.133 299 F CA 2.040 60.031 58.000 -0.015 0.000 1.188 299 F CB -1.015 38.024 39.000 0.065 0.000 0.974 299 F HN 0.367 nan 8.300 nan 0.000 0.473 300 W N 1.495 122.873 121.300 0.129 0.000 2.290 300 W HA -0.221 4.439 4.660 0.001 0.000 0.323 300 W C 2.355 178.741 176.519 -0.222 0.000 1.260 300 W CA 2.763 60.106 57.345 -0.004 0.000 1.266 300 W CB -1.112 28.361 29.460 0.021 0.000 1.149 300 W HN 0.144 nan 8.180 nan 0.000 0.482 301 G N -0.709 107.874 108.800 -0.362 0.000 2.418 301 G HA2 -0.319 3.642 3.960 0.001 0.000 0.217 301 G HA3 -0.319 3.642 3.960 0.001 0.000 0.217 301 G C 1.337 175.927 174.900 -0.518 0.000 1.158 301 G CA 1.274 45.980 45.100 -0.658 0.000 0.771 301 G HN 0.379 nan 8.290 nan 0.000 0.545 302 Q N -0.624 118.897 119.800 -0.465 0.000 2.096 302 Q HA 0.120 4.460 4.340 0.001 0.000 0.197 302 Q C 2.375 178.133 176.000 -0.404 0.000 0.964 302 Q CA 0.650 56.208 55.803 -0.409 0.000 0.838 302 Q CB -0.340 28.115 28.738 -0.471 0.000 0.906 302 Q HN 0.413 nan 8.270 nan 0.000 0.444 303 L N -0.208 120.707 121.223 -0.513 0.000 1.989 303 L HA -0.187 4.154 4.340 0.001 0.000 0.211 303 L C 1.977 178.652 176.870 -0.325 0.000 1.071 303 L CA 2.298 56.882 54.840 -0.427 0.000 0.749 303 L CB -1.157 40.583 42.059 -0.531 0.000 0.890 303 L HN 0.186 nan 8.230 nan 0.000 0.431 304 T N 0.123 114.415 114.554 -0.437 0.000 2.699 304 T HA -0.245 4.106 4.350 0.001 0.000 0.268 304 T C 1.855 176.312 174.700 -0.405 0.000 1.036 304 T CA 1.649 63.470 62.100 -0.465 0.000 1.147 304 T CB -0.635 67.798 68.868 -0.724 0.000 0.862 304 T HN 0.584 nan 8.240 nan 0.000 0.446 305 A N 0.657 123.247 122.820 -0.383 0.000 1.969 305 A HA 0.053 4.374 4.320 0.001 0.000 0.218 305 A C 2.214 179.659 177.584 -0.232 0.000 1.169 305 A CA 1.111 52.970 52.037 -0.297 0.000 0.635 305 A CB -0.605 18.252 19.000 -0.237 0.000 0.810 305 A HN 0.445 nan 8.150 nan 0.000 0.445 306 L N -0.786 120.307 121.223 -0.216 0.000 2.044 306 L HA -0.045 4.295 4.340 0.001 0.000 0.205 306 L C 1.967 178.743 176.870 -0.157 0.000 1.075 306 L CA 1.391 56.134 54.840 -0.161 0.000 0.747 306 L CB -0.395 41.586 42.059 -0.130 0.000 0.903 306 L HN 0.211 nan 8.230 nan 0.000 0.435 307 L N -0.454 120.669 121.223 -0.166 0.000 2.189 307 L HA -0.188 4.152 4.340 0.001 0.000 0.214 307 L C 2.066 178.832 176.870 -0.174 0.000 1.097 307 L CA 1.350 56.086 54.840 -0.173 0.000 0.764 307 L CB -1.311 40.663 42.059 -0.141 0.000 0.900 307 L HN 0.322 nan 8.230 nan 0.000 0.436 308 L N -1.274 119.837 121.223 -0.187 0.000 2.611 308 L HA 0.076 4.417 4.340 0.001 0.000 0.229 308 L C 0.874 177.647 176.870 -0.161 0.000 1.137 308 L CA 0.439 55.174 54.840 -0.175 0.000 0.901 308 L CB -0.562 41.351 42.059 -0.243 0.000 1.098 308 L HN 0.252 nan 8.230 nan 0.000 0.456 309 R N -2.023 118.382 120.500 -0.159 0.000 3.586 309 R HA -0.121 4.220 4.340 0.001 0.000 0.454 309 R C 0.545 176.769 176.300 -0.127 0.000 1.008 309 R CA 0.745 56.763 56.100 -0.137 0.000 1.075 309 R CB -2.409 27.817 30.300 -0.124 0.000 1.789 309 R HN 0.211 nan 8.270 nan 0.000 0.504 310 S N -0.231 115.387 115.700 -0.138 0.000 2.560 310 S HA 0.166 4.636 4.470 0.001 0.000 0.284 310 S C 1.710 176.246 174.600 -0.108 0.000 1.327 310 S CA 0.510 58.631 58.200 -0.132 0.000 1.055 310 S CB 0.836 63.952 63.200 -0.140 0.000 0.868 310 S HN 0.363 nan 8.310 nan 0.000 0.506 311 T N 3.393 117.888 114.554 -0.100 0.000 2.901 311 T HA 0.068 4.418 4.350 0.001 0.000 0.252 311 T C 1.803 176.465 174.700 -0.065 0.000 1.035 311 T CA 0.186 62.240 62.100 -0.076 0.000 1.142 311 T CB -0.347 68.481 68.868 -0.068 0.000 0.869 311 T HN 0.658 nan 8.240 nan 0.000 0.442 312 R N 1.648 122.103 120.500 -0.076 0.000 2.165 312 R HA -0.146 4.194 4.340 0.001 0.000 0.254 312 R C 2.648 178.931 176.300 -0.028 0.000 1.153 312 R CA 1.811 57.882 56.100 -0.048 0.000 0.971 312 R CB -0.704 29.555 30.300 -0.069 0.000 0.878 312 R HN 0.570 nan 8.270 nan 0.000 0.449 313 A N 1.165 123.951 122.820 -0.056 0.000 2.123 313 A HA -0.078 4.242 4.320 0.001 0.000 0.214 313 A C 1.868 179.415 177.584 -0.061 0.000 1.152 313 A CA 0.616 52.613 52.037 -0.067 0.000 0.728 313 A CB -0.254 18.676 19.000 -0.117 0.000 0.814 313 A HN 0.412 nan 8.150 nan 0.000 0.464 314 R N -0.779 119.692 120.500 -0.047 0.000 2.285 314 R HA 0.038 4.378 4.340 0.001 0.000 0.213 314 R C 0.303 176.600 176.300 -0.006 0.000 1.068 314 R CA 1.486 57.568 56.100 -0.030 0.000 1.004 314 R CB -0.279 30.004 30.300 -0.028 0.000 0.873 314 R HN 0.243 nan 8.270 nan 0.000 0.467 315 N N 0.281 118.983 118.700 0.003 0.000 2.177 315 N HA 0.220 4.961 4.740 0.001 0.000 0.218 315 N C -0.499 175.041 175.510 0.050 0.000 1.182 315 N CA 0.233 53.298 53.050 0.026 0.000 0.882 315 N CB 1.322 39.824 38.487 0.025 0.000 1.052 315 N HN 0.315 nan 8.380 nan 0.000 0.519 316 A N 0.895 123.744 122.820 0.048 0.000 2.448 316 A HA 0.247 4.568 4.320 0.001 0.000 0.239 316 A C 0.659 178.328 177.584 0.140 0.000 1.080 316 A CA -0.064 52.038 52.037 0.108 0.000 0.779 316 A CB 0.514 19.538 19.000 0.040 0.000 1.026 316 A HN 0.121 nan 8.150 nan 0.000 0.499 317 R N 0.482 121.118 120.500 0.227 0.000 2.490 317 R HA 0.188 4.528 4.340 0.001 0.000 0.278 317 R C -0.046 176.404 176.300 0.251 0.000 1.069 317 R CA -0.270 55.945 56.100 0.191 0.000 1.080 317 R CB 0.722 31.106 30.300 0.140 0.000 1.030 317 R HN 0.842 nan 8.270 nan 0.000 0.491 318 Q N 3.802 123.729 119.800 0.212 0.000 2.390 318 Q HA 0.249 4.589 4.340 0.001 0.000 0.249 318 Q C -2.255 173.913 176.000 0.279 0.000 0.996 318 Q CA -1.926 54.047 55.803 0.283 0.000 0.899 318 Q CB 1.056 29.927 28.738 0.222 0.000 1.216 318 Q HN 0.226 nan 8.270 nan 0.000 0.465 319 P HA 0.005 nan 4.420 nan 0.000 0.270 319 P C -0.959 176.453 177.300 0.187 0.000 1.227 319 P CA 0.084 63.307 63.100 0.206 0.000 0.788 319 P CB 0.641 32.458 31.700 0.194 0.000 0.926 320 D N 0.359 120.825 120.400 0.110 0.000 2.385 320 D HA 0.149 4.789 4.640 0.001 0.000 0.254 320 D C -0.075 176.205 176.300 -0.033 0.000 1.053 320 D CA -0.011 54.048 54.000 0.098 0.000 0.992 320 D CB 0.221 41.070 40.800 0.081 0.000 1.145 320 D HN 0.325 nan 8.370 nan 0.000 0.523 321 D N -0.094 120.266 120.400 -0.067 0.000 2.708 321 D HA -0.160 4.480 4.640 0.001 0.000 0.236 321 D C -0.150 176.009 176.300 -0.235 0.000 1.146 321 D CA 0.700 54.625 54.000 -0.126 0.000 0.662 321 D CB -1.308 39.456 40.800 -0.060 0.000 1.059 321 D HN 0.409 nan 8.370 nan 0.000 0.428 322 I N -3.770 116.507 120.570 -0.487 0.000 3.067 322 I HA 0.472 4.643 4.170 0.001 0.000 0.312 322 I C 0.354 176.037 176.117 -0.723 0.000 1.073 322 I CA -1.133 59.848 61.300 -0.531 0.000 1.016 322 I CB 1.995 39.676 38.000 -0.532 0.000 1.227 322 I HN -0.222 nan 8.210 nan 0.000 0.456 323 E N 1.730 121.652 120.200 -0.464 0.000 1.892 323 E HA 0.158 4.509 4.350 0.001 0.000 0.271 323 E C -0.180 176.235 176.600 -0.308 0.000 1.146 323 E CA -0.227 55.984 56.400 -0.315 0.000 1.096 323 E CB -0.010 29.600 29.700 -0.150 0.000 1.155 323 E HN 0.661 nan 8.360 nan 0.000 0.458 324 Y N 0.990 121.147 120.300 -0.239 0.000 2.030 324 Y HA -0.368 4.182 4.550 0.001 0.000 0.274 324 Y C 2.954 178.815 175.900 -0.066 0.000 1.153 324 Y CA 1.887 59.787 58.100 -0.333 0.000 1.115 324 Y CB -0.785 37.518 38.460 -0.262 0.000 0.969 324 Y HN 0.536 nan 8.280 nan 0.000 0.488 325 T N -2.547 112.128 114.554 0.203 0.000 2.624 325 T HA -0.330 4.020 4.350 0.001 0.000 0.268 325 T C 2.127 176.944 174.700 0.195 0.000 1.041 325 T CA 1.984 64.205 62.100 0.201 0.000 1.159 325 T CB -1.150 67.808 68.868 0.149 0.000 0.863 325 T HN 0.388 nan 8.240 nan 0.000 0.434 326 S N 0.786 116.568 115.700 0.136 0.000 2.368 326 S HA -0.041 4.430 4.470 0.001 0.000 0.225 326 S C 2.118 176.826 174.600 0.180 0.000 1.030 326 S CA 0.847 59.130 58.200 0.139 0.000 0.999 326 S CB -0.675 62.575 63.200 0.082 0.000 0.844 326 S HN 0.320 nan 8.310 nan 0.000 0.459 327 L N 1.895 123.213 121.223 0.158 0.000 2.079 327 L HA -0.046 4.294 4.340 0.001 0.000 0.210 327 L C 2.995 180.147 176.870 0.470 0.000 1.081 327 L CA 2.449 57.450 54.840 0.269 0.000 0.752 327 L CB -2.006 40.139 42.059 0.144 0.000 0.896 327 L HN 0.664 nan 8.230 nan 0.000 0.433 328 T N -3.653 111.185 114.554 0.473 0.000 2.978 328 T HA -0.116 4.234 4.350 0.001 0.000 0.262 328 T C 1.870 176.822 174.700 0.420 0.000 1.063 328 T CA 1.481 63.904 62.100 0.538 0.000 1.140 328 T CB -0.127 69.132 68.868 0.651 0.000 0.886 328 T HN 0.242 nan 8.240 nan 0.000 0.470 329 T N 1.973 116.734 114.554 0.345 0.000 2.684 329 T HA -0.016 4.334 4.350 0.001 0.000 0.267 329 T C 2.309 177.147 174.700 0.229 0.000 1.036 329 T CA 1.606 63.878 62.100 0.286 0.000 1.148 329 T CB -0.934 68.088 68.868 0.257 0.000 0.863 329 T HN 0.596 nan 8.240 nan 0.000 0.436 330 A N 1.177 124.154 122.820 0.262 0.000 1.908 330 A HA 0.061 4.381 4.320 0.001 0.000 0.218 330 A C 2.596 180.425 177.584 0.409 0.000 1.181 330 A CA 2.020 54.240 52.037 0.305 0.000 0.627 330 A CB -1.347 17.857 19.000 0.341 0.000 0.818 330 A HN 0.530 nan 8.150 nan 0.000 0.445 331 G N -0.439 108.598 108.800 0.395 0.000 2.414 331 G HA2 -0.175 3.785 3.960 0.001 0.000 0.215 331 G HA3 -0.175 3.785 3.960 0.001 0.000 0.215 331 G C 1.577 176.531 174.900 0.090 0.000 1.188 331 G CA 0.859 46.056 45.100 0.163 0.000 0.783 331 G HN 0.414 nan 8.290 nan 0.000 0.537 332 L N -0.380 120.931 121.223 0.146 0.000 1.997 332 L HA -0.153 4.187 4.340 0.001 0.000 0.216 332 L C 2.824 179.731 176.870 0.062 0.000 1.074 332 L CA 1.614 56.503 54.840 0.080 0.000 0.763 332 L CB -0.296 41.844 42.059 0.135 0.000 0.890 332 L HN 0.291 nan 8.230 nan 0.000 0.434 333 L N -1.061 120.220 121.223 0.097 0.000 1.989 333 L HA -0.319 4.021 4.340 0.001 0.000 0.211 333 L C 2.444 179.285 176.870 -0.048 0.000 1.071 333 L CA 1.880 56.777 54.840 0.095 0.000 0.749 333 L CB -0.924 41.181 42.059 0.075 0.000 0.890 333 L HN 0.295 nan 8.230 nan 0.000 0.431 334 Y N 0.314 120.467 120.300 -0.244 0.000 2.128 334 Y HA -0.258 4.292 4.550 0.001 0.000 0.284 334 Y C 2.397 177.885 175.900 -0.688 0.000 1.154 334 Y CA 1.369 59.028 58.100 -0.735 0.000 1.149 334 Y CB -0.991 37.216 38.460 -0.422 0.000 0.976 334 Y HN 0.295 nan 8.280 nan 0.000 0.505 335 A N -1.048 121.574 122.820 -0.329 0.000 1.930 335 A HA -0.222 4.099 4.320 0.001 0.000 0.217 335 A C 2.280 179.663 177.584 -0.333 0.000 1.175 335 A CA 1.393 53.220 52.037 -0.350 0.000 0.627 335 A CB -1.464 17.440 19.000 -0.161 0.000 0.815 335 A HN 0.645 nan 8.150 nan 0.000 0.443 336 Y N 0.342 120.369 120.300 -0.455 0.000 2.163 336 Y HA -0.051 4.499 4.550 0.001 0.000 0.288 336 Y C 2.681 178.164 175.900 -0.695 0.000 1.136 336 Y CA 1.229 58.950 58.100 -0.631 0.000 1.147 336 Y CB -0.272 37.981 38.460 -0.345 0.000 0.987 336 Y HN 0.345 nan 8.280 nan 0.000 0.509 337 A N -0.265 122.008 122.820 -0.912 0.000 1.859 337 A HA -0.245 4.075 4.320 0.001 0.000 0.217 337 A C 2.250 179.405 177.584 -0.715 0.000 1.198 337 A CA 2.418 53.676 52.037 -1.299 0.000 0.629 337 A CB -1.450 16.511 19.000 -1.732 0.000 0.830 337 A HN 0.330 nan 8.150 nan 0.000 0.446 338 V N -0.130 119.396 119.914 -0.646 0.000 2.490 338 V HA -0.174 3.947 4.120 0.001 0.000 0.250 338 V C 2.655 178.525 176.094 -0.374 0.000 1.061 338 V CA 1.931 63.958 62.300 -0.456 0.000 1.064 338 V CB -1.218 30.288 31.823 -0.529 0.000 0.670 338 V HN 0.673 nan 8.190 nan 0.000 0.461 339 G N -0.468 108.049 108.800 -0.472 0.000 2.511 339 G HA2 -0.138 3.822 3.960 0.001 0.000 0.217 339 G HA3 -0.138 3.822 3.960 0.001 0.000 0.217 339 G C 1.694 176.377 174.900 -0.360 0.000 1.133 339 G CA 1.104 45.992 45.100 -0.354 0.000 0.792 339 G HN 0.656 nan 8.290 nan 0.000 0.539 340 S N -0.843 114.554 115.700 -0.505 0.000 2.514 340 S HA 0.198 4.669 4.470 0.001 0.000 0.223 340 S C 1.007 175.481 174.600 -0.210 0.000 1.046 340 S CA 0.001 57.971 58.200 -0.382 0.000 0.914 340 S CB 0.377 63.214 63.200 -0.605 0.000 0.807 340 S HN -0.007 nan 8.310 nan 0.000 0.497 341 S N 2.930 118.522 115.700 -0.180 0.000 2.955 341 S HA 0.707 5.177 4.470 0.001 0.000 0.294 341 S C 0.206 174.761 174.600 -0.076 0.000 1.198 341 S CA -0.531 57.621 58.200 -0.079 0.000 1.008 341 S CB 0.399 63.602 63.200 0.005 0.000 1.279 341 S HN 0.713 nan 8.310 nan 0.000 0.508 342 A N 2.714 125.495 122.820 -0.065 0.000 2.511 342 A HA 0.167 4.487 4.320 0.001 0.000 0.242 342 A C 1.190 178.753 177.584 -0.035 0.000 1.069 342 A CA -0.453 51.552 52.037 -0.053 0.000 0.763 342 A CB 0.164 19.139 19.000 -0.042 0.000 1.001 342 A HN 0.709 nan 8.150 nan 0.000 0.498 343 D N 1.196 121.575 120.400 -0.035 0.000 2.137 343 D HA -0.159 4.481 4.640 0.001 0.000 0.189 343 D C 0.558 176.849 176.300 -0.014 0.000 0.998 343 D CA 1.000 54.988 54.000 -0.021 0.000 0.839 343 D CB -0.346 40.440 40.800 -0.023 0.000 0.962 343 D HN 0.451 nan 8.370 nan 0.000 0.446 344 L N 0.183 121.396 121.223 -0.016 0.000 3.290 344 L HA -0.195 4.145 4.340 0.001 0.000 0.575 344 L C -0.504 176.363 176.870 -0.004 0.000 1.005 344 L CA 0.483 55.317 54.840 -0.010 0.000 1.235 344 L CB -1.616 40.436 42.059 -0.011 0.000 1.196 344 L HN 0.319 nan 8.230 nan 0.000 0.640 345 A N 4.846 127.663 122.820 -0.005 0.000 2.491 345 A HA 0.456 4.777 4.320 0.001 0.000 0.293 345 A C -0.090 177.489 177.584 -0.009 0.000 1.047 345 A CA -0.558 51.477 52.037 -0.003 0.000 0.735 345 A CB 1.272 20.267 19.000 -0.008 0.000 1.281 345 A HN 0.624 nan 8.150 nan 0.000 0.398 346 Q N 0.993 120.794 119.800 0.001 0.000 2.304 346 Q HA 0.034 4.375 4.340 0.001 0.000 0.301 346 Q C 0.159 176.135 176.000 -0.040 0.000 1.063 346 Q CA 0.625 56.429 55.803 0.001 0.000 0.947 346 Q CB 0.513 29.257 28.738 0.009 0.000 1.201 346 Q HN 0.759 nan 8.270 nan 0.000 0.389 347 Q N 2.756 122.519 119.800 -0.062 0.000 2.477 347 Q HA 0.167 4.507 4.340 0.001 0.000 0.252 347 Q C -0.371 175.338 176.000 -0.486 0.000 0.869 347 Q CA 0.591 56.234 55.803 -0.266 0.000 0.969 347 Q CB 0.704 29.254 28.738 -0.313 0.000 1.144 347 Q HN 0.501 nan 8.270 nan 0.000 0.577 348 F N 0.536 120.484 119.950 -0.003 0.000 2.575 348 F HA 0.539 5.066 4.527 0.001 0.000 0.330 348 F C 0.443 176.236 175.800 -0.010 0.000 1.056 348 F CA -1.007 56.989 58.000 -0.006 0.000 0.964 348 F CB 1.582 40.578 39.000 -0.007 0.000 1.258 348 F HN 0.071 nan 8.300 nan 0.000 0.484 349 C N -1.420 117.987 119.300 0.179 0.000 3.314 349 C HA 0.824 5.284 4.460 0.001 0.000 0.344 349 C C -0.843 174.182 174.990 0.058 0.000 1.461 349 C CA -0.969 58.098 59.018 0.082 0.000 1.249 349 C CB 1.333 29.091 27.740 0.030 0.000 1.632 349 C HN 0.635 nan 8.230 nan 0.000 0.452 350 V N 1.646 121.575 119.914 0.024 0.000 2.666 350 V HA 0.674 4.794 4.120 0.001 0.000 0.306 350 V C 1.274 177.366 176.094 -0.003 0.000 1.156 350 V CA 0.621 62.928 62.300 0.012 0.000 1.274 350 V CB -0.425 31.401 31.823 0.006 0.000 1.536 350 V HN 2.251 nan 8.190 nan 0.000 0.640 351 G N 1.639 110.433 108.800 -0.009 0.000 2.195 351 G HA2 -0.203 3.758 3.960 0.001 0.000 0.246 351 G HA3 -0.203 3.758 3.960 0.001 0.000 0.246 351 G C -0.046 174.825 174.900 -0.048 0.000 0.984 351 G CA 0.209 45.295 45.100 -0.023 0.000 0.633 351 G HN 0.780 nan 8.290 nan 0.000 0.525 352 D N 0.914 121.282 120.400 -0.053 0.000 2.375 352 D HA 0.410 5.050 4.640 0.001 0.000 0.259 352 D C -0.023 176.215 176.300 -0.103 0.000 1.235 352 D CA -0.767 53.181 54.000 -0.086 0.000 0.924 352 D CB -0.081 40.680 40.800 -0.064 0.000 1.143 352 D HN 0.155 nan 8.370 nan 0.000 0.529 353 N N 1.309 119.907 118.700 -0.170 0.000 2.347 353 N HA 0.134 4.874 4.740 0.001 0.000 0.253 353 N C 0.064 175.465 175.510 -0.181 0.000 1.274 353 N CA -0.343 52.608 53.050 -0.164 0.000 0.941 353 N CB 1.042 39.408 38.487 -0.201 0.000 1.200 353 N HN 0.384 nan 8.380 nan 0.000 0.514 354 K N 1.188 121.534 120.400 -0.089 0.000 2.293 354 K HA 0.168 4.488 4.320 0.001 0.000 0.267 354 K C -1.240 175.402 176.600 0.069 0.000 1.010 354 K CA -0.396 55.867 56.287 -0.041 0.000 0.875 354 K CB 0.175 32.678 32.500 0.004 0.000 1.106 354 K HN 0.380 nan 8.250 nan 0.000 0.450 355 Y N 2.916 123.214 120.300 -0.004 0.000 2.486 355 Y HA -0.022 4.528 4.550 0.001 0.000 0.348 355 Y C 2.018 177.916 175.900 -0.005 0.000 1.000 355 Y CA -0.260 57.837 58.100 -0.005 0.000 1.253 355 Y CB 1.138 39.595 38.460 -0.004 0.000 1.140 355 Y HN 0.753 nan 8.280 nan 0.000 0.526 356 T N 2.811 117.460 114.554 0.159 0.000 2.751 356 T HA -0.120 4.230 4.350 0.001 0.000 0.268 356 T C -0.571 174.163 174.700 0.057 0.000 1.045 356 T CA 0.147 62.293 62.100 0.076 0.000 1.142 356 T CB -1.051 67.842 68.868 0.042 0.000 0.851 356 T HN 0.434 nan 8.240 nan 0.000 0.474 367 N N 2.696 121.481 118.700 0.142 0.000 2.515 367 N HA 0.509 5.250 4.740 0.001 0.000 0.191 367 N C 0.362 176.082 175.510 0.349 0.000 1.182 367 N CA 0.662 53.862 53.050 0.250 0.000 0.879 367 N CB -0.161 38.417 38.487 0.152 0.000 0.984 367 N HN 0.852 nan 8.380 nan 0.000 0.453 368 A N 1.660 124.593 122.820 0.188 0.000 2.454 368 A HA 0.379 4.699 4.320 0.001 0.000 0.260 368 A C -2.079 175.471 177.584 -0.056 0.000 1.106 368 A CA -0.952 51.134 52.037 0.081 0.000 0.780 368 A CB 0.074 19.085 19.000 0.018 0.000 1.044 368 A HN 0.018 nan 8.150 nan 0.000 0.498 369 P HA 0.396 nan 4.420 nan 0.000 0.276 369 P C -2.546 174.212 177.300 -0.903 0.000 1.244 369 P CA -1.420 60.966 63.100 -1.191 0.000 0.801 369 P CB -0.343 30.524 31.700 -1.388 0.000 1.006 370 P HA -0.069 nan 4.420 nan 0.000 0.269 370 P C 0.642 177.658 177.300 -0.473 0.000 1.200 370 P CA 0.409 63.019 63.100 -0.817 0.000 0.779 370 P CB 0.352 31.281 31.700 -1.284 0.000 0.841 371 Q N 0.690 120.356 119.800 -0.224 0.000 2.008 371 Q HA 0.088 4.428 4.340 0.001 0.000 0.196 371 Q C 1.589 177.606 176.000 0.028 0.000 0.973 371 Q CA 1.716 57.467 55.803 -0.086 0.000 0.826 371 Q CB -0.920 27.785 28.738 -0.055 0.000 0.894 371 Q HN 0.638 nan 8.270 nan 0.000 0.439 372 G N 0.128 108.983 108.800 0.092 0.000 2.829 372 G HA2 0.329 4.289 3.960 0.001 0.000 0.173 372 G HA3 0.329 4.289 3.960 0.001 0.000 0.173 372 G C -0.492 174.654 174.900 0.410 0.000 1.476 372 G CA -0.717 44.493 45.100 0.185 0.000 1.072 372 G HN 0.106 nan 8.290 nan 0.000 0.577 373 R N 0.279 121.000 120.500 0.369 0.000 3.026 373 R HA 0.284 4.624 4.340 0.001 0.000 0.317 373 R C -1.381 175.275 176.300 0.593 0.000 1.278 373 R CA -0.223 56.149 56.100 0.454 0.000 1.407 373 R CB 0.617 31.054 30.300 0.229 0.000 1.368 373 R HN 0.455 nan 8.270 nan 0.000 0.612 374 D N -0.415 120.373 120.400 0.646 0.000 2.278 374 D HA 0.143 4.783 4.640 0.001 0.000 0.245 374 D C 1.267 177.757 176.300 0.316 0.000 1.052 374 D CA -0.584 53.655 54.000 0.399 0.000 0.834 374 D CB 1.807 42.739 40.800 0.220 0.000 1.194 374 D HN -0.147 nan 8.370 nan 0.000 0.481 375 V N 3.198 122.993 119.914 -0.200 0.000 2.332 375 V HA -0.228 3.892 4.120 0.001 0.000 0.248 375 V C 2.107 178.071 176.094 -0.217 0.000 1.055 375 V CA 1.546 63.425 62.300 -0.702 0.000 1.038 375 V CB -0.550 30.759 31.823 -0.856 0.000 0.651 375 V HN 0.623 nan 8.190 nan 0.000 0.450 376 V N -0.288 119.576 119.914 -0.084 0.000 2.358 376 V HA -0.209 3.911 4.120 0.001 0.000 0.246 376 V C 2.362 178.492 176.094 0.061 0.000 1.047 376 V CA 1.797 64.088 62.300 -0.015 0.000 1.035 376 V CB -0.840 30.976 31.823 -0.013 0.000 0.658 376 V HN 0.564 nan 8.190 nan 0.000 0.452 377 E N -0.647 119.602 120.200 0.081 0.000 2.085 377 E HA -0.249 4.101 4.350 0.001 0.000 0.194 377 E C 2.045 178.690 176.600 0.074 0.000 0.994 377 E CA 1.948 58.366 56.400 0.030 0.000 0.801 377 E CB -0.222 29.443 29.700 -0.058 0.000 0.743 377 E HN 0.743 nan 8.360 nan 0.000 0.453 378 W N 0.965 122.355 121.300 0.150 0.000 2.441 378 W HA 0.010 4.671 4.660 0.001 0.000 0.302 378 W C 2.186 178.914 176.519 0.349 0.000 1.191 378 W CA 0.222 57.750 57.345 0.305 0.000 1.327 378 W CB -0.515 29.161 29.460 0.360 0.000 1.128 378 W HN -0.000 nan 8.180 nan 0.000 0.522 379 L N 0.084 121.531 121.223 0.373 0.000 2.021 379 L HA -0.233 4.107 4.340 0.001 0.000 0.215 379 L C 2.620 179.675 176.870 0.308 0.000 1.074 379 L CA 1.783 56.791 54.840 0.279 0.000 0.760 379 L CB -1.367 40.750 42.059 0.096 0.000 0.889 379 L HN 0.180 nan 8.230 nan 0.000 0.433 380 G N -1.074 107.861 108.800 0.225 0.000 2.459 380 G HA2 -0.353 3.607 3.960 0.001 0.000 0.217 380 G HA3 -0.353 3.607 3.960 0.001 0.000 0.217 380 G C 1.218 176.245 174.900 0.210 0.000 1.183 380 G CA 0.735 45.936 45.100 0.169 0.000 0.776 380 G HN 0.583 nan 8.290 nan 0.000 0.552 381 W N 0.593 121.942 121.300 0.082 0.000 2.325 381 W HA -0.075 4.585 4.660 0.001 0.000 0.299 381 W C 2.037 178.665 176.519 0.182 0.000 1.215 381 W CA 1.416 58.803 57.345 0.069 0.000 1.244 381 W CB -0.361 29.074 29.460 -0.042 0.000 1.140 381 W HN 0.114 nan 8.180 nan 0.000 0.523 382 F N 1.616 121.654 119.950 0.146 0.000 2.113 382 F HA -0.157 4.371 4.527 0.001 0.000 0.297 382 F C 2.465 178.184 175.800 -0.134 0.000 1.103 382 F CA 2.329 60.300 58.000 -0.049 0.000 1.248 382 F CB -0.833 38.309 39.000 0.237 0.000 0.999 382 F HN -0.194 nan 8.300 nan 0.000 0.475 383 E N 0.485 120.702 120.200 0.028 0.000 2.055 383 E HA -0.308 4.043 4.350 0.001 0.000 0.209 383 E C 1.954 178.425 176.600 -0.215 0.000 1.036 383 E CA 1.962 58.310 56.400 -0.087 0.000 0.849 383 E CB -0.875 28.828 29.700 0.004 0.000 0.767 383 E HN 0.419 nan 8.360 nan 0.000 0.461 384 D N 0.458 120.739 120.400 -0.197 0.000 2.218 384 D HA -0.181 4.460 4.640 0.001 0.000 0.194 384 D C 1.571 177.656 176.300 -0.359 0.000 1.007 384 D CA 1.115 54.968 54.000 -0.243 0.000 0.879 384 D CB -0.160 40.503 40.800 -0.228 0.000 0.918 384 D HN 0.170 nan 8.370 nan 0.000 0.449 385 Q N 0.180 119.643 119.800 -0.562 0.000 2.282 385 Q HA 0.044 4.385 4.340 0.001 0.000 0.205 385 Q C -0.087 175.627 176.000 -0.476 0.000 0.915 385 Q CA -0.157 55.294 55.803 -0.586 0.000 0.949 385 Q CB -0.295 27.927 28.738 -0.859 0.000 1.035 385 Q HN 0.197 nan 8.270 nan 0.000 0.484 386 N N 1.097 119.567 118.700 -0.384 0.000 2.754 386 N HA -0.206 4.535 4.740 0.001 0.000 0.248 386 N C -0.807 174.469 175.510 -0.391 0.000 1.093 386 N CA 0.694 53.566 53.050 -0.296 0.000 0.699 386 N CB -0.876 37.489 38.487 -0.203 0.000 1.016 386 N HN 0.316 nan 8.380 nan 0.000 0.552 387 R N -2.031 118.074 120.500 -0.659 0.000 3.569 387 R HA -0.259 4.081 4.340 0.001 0.000 0.260 387 R C -0.637 175.308 176.300 -0.591 0.000 1.078 387 R CA 1.112 56.677 56.100 -0.892 0.000 0.716 387 R CB -1.198 29.003 30.300 -0.165 0.000 1.088 387 R HN 0.365 nan 8.270 nan 0.000 0.473 388 K N 0.940 121.003 120.400 -0.562 0.000 2.463 388 K HA 0.300 4.620 4.320 0.001 0.000 0.255 388 K C -2.315 174.237 176.600 -0.081 0.000 0.942 388 K CA -2.009 54.184 56.287 -0.158 0.000 0.814 388 K CB 2.260 34.706 32.500 -0.091 0.000 1.122 388 K HN -0.165 nan 8.250 nan 0.000 0.425 389 P HA -0.107 nan 4.420 nan 0.000 0.261 389 P C 0.138 177.493 177.300 0.091 0.000 1.165 389 P CA 0.308 63.550 63.100 0.236 0.000 0.759 389 P CB 0.068 31.916 31.700 0.245 0.000 0.772 390 T N 1.146 115.749 114.554 0.082 0.000 2.788 390 T HA 0.224 4.574 4.350 0.001 0.000 0.287 390 T C -1.694 173.036 174.700 0.050 0.000 1.007 390 T CA -1.603 60.529 62.100 0.053 0.000 1.005 390 T CB 0.067 69.007 68.868 0.120 0.000 1.012 390 T HN 0.134 nan 8.240 nan 0.000 0.530 391 P HA -0.050 nan 4.420 nan 0.000 0.218 391 P C 1.117 178.453 177.300 0.059 0.000 1.148 391 P CA 0.866 64.001 63.100 0.057 0.000 0.822 391 P CB 0.012 31.747 31.700 0.058 0.000 0.784 392 D N -0.933 119.510 120.400 0.071 0.000 2.084 392 D HA -0.137 4.503 4.640 0.001 0.000 0.196 392 D C 1.892 178.194 176.300 0.003 0.000 0.985 392 D CA 1.298 55.355 54.000 0.096 0.000 0.826 392 D CB -0.592 40.326 40.800 0.196 0.000 0.978 392 D HN 0.010 nan 8.370 nan 0.000 0.456 393 M N -0.716 118.710 119.600 -0.290 0.000 2.088 393 M HA -0.239 4.241 4.480 0.001 0.000 0.256 393 M C 2.368 178.621 176.300 -0.079 0.000 1.071 393 M CA 1.440 56.468 55.300 -0.453 0.000 1.097 393 M CB -0.581 31.758 32.600 -0.436 0.000 1.315 393 M HN 0.061 nan 8.290 nan 0.000 0.406 394 M N 0.416 120.007 119.600 -0.015 0.000 2.149 394 M HA -0.213 4.268 4.480 0.001 0.000 0.261 394 M C 2.186 178.510 176.300 0.040 0.000 1.064 394 M CA 1.903 57.228 55.300 0.042 0.000 1.102 394 M CB -0.469 32.184 32.600 0.088 0.000 1.369 394 M HN 0.169 nan 8.290 nan 0.000 0.408 395 Q N -1.430 118.408 119.800 0.063 0.000 2.079 395 Q HA -0.180 4.161 4.340 0.001 0.000 0.200 395 Q C 1.959 178.005 176.000 0.076 0.000 0.974 395 Q CA 1.815 57.661 55.803 0.072 0.000 0.840 395 Q CB -0.621 28.173 28.738 0.094 0.000 0.898 395 Q HN 0.674 nan 8.270 nan 0.000 0.430 396 Y N -0.154 120.144 120.300 -0.003 0.000 2.114 396 Y HA -0.298 4.253 4.550 0.001 0.000 0.282 396 Y C 1.988 177.826 175.900 -0.104 0.000 1.165 396 Y CA 1.929 60.030 58.100 0.003 0.000 1.148 396 Y CB -0.348 38.187 38.460 0.125 0.000 0.972 396 Y HN 0.211 nan 8.280 nan 0.000 0.504 397 A N 0.141 122.870 122.820 -0.152 0.000 1.877 397 A HA -0.215 4.105 4.320 0.001 0.000 0.216 397 A C 2.259 179.684 177.584 -0.265 0.000 1.186 397 A CA 1.891 53.657 52.037 -0.452 0.000 0.620 397 A CB -0.764 17.598 19.000 -1.064 0.000 0.822 397 A HN 0.510 nan 8.150 nan 0.000 0.443 398 K N -0.337 120.000 120.400 -0.105 0.000 2.009 398 K HA -0.159 4.161 4.320 0.001 0.000 0.210 398 K C 2.092 178.649 176.600 -0.072 0.000 1.049 398 K CA 1.549 57.825 56.287 -0.018 0.000 0.929 398 K CB -0.212 32.300 32.500 0.021 0.000 0.714 398 K HN 0.404 nan 8.250 nan 0.000 0.440 399 R N -0.350 120.082 120.500 -0.113 0.000 2.341 399 R HA -0.077 4.264 4.340 0.001 0.000 0.213 399 R C 1.827 178.006 176.300 -0.201 0.000 1.082 399 R CA 0.739 56.758 56.100 -0.135 0.000 1.017 399 R CB -0.023 30.201 30.300 -0.126 0.000 0.860 399 R HN 0.234 nan 8.270 nan 0.000 0.473 400 A N 0.357 123.020 122.820 -0.262 0.000 2.115 400 A HA 0.016 4.337 4.320 0.001 0.000 0.211 400 A C 2.023 179.518 177.584 -0.147 0.000 1.169 400 A CA 0.504 52.381 52.037 -0.268 0.000 0.787 400 A CB 0.296 19.061 19.000 -0.392 0.000 0.858 400 A HN 0.183 nan 8.150 nan 0.000 0.474 401 V N -2.285 117.576 119.914 -0.089 0.000 3.048 401 V HA 0.243 4.363 4.120 0.001 0.000 0.241 401 V C 1.334 177.417 176.094 -0.019 0.000 1.129 401 V CA 0.406 62.692 62.300 -0.024 0.000 1.128 401 V CB -1.299 30.562 31.823 0.063 0.000 0.849 401 V HN 0.546 nan 8.190 nan 0.000 0.475 402 M N 2.100 121.688 119.600 -0.020 0.000 2.228 402 M HA 0.270 4.750 4.480 0.001 0.000 0.303 402 M C 1.200 177.481 176.300 -0.031 0.000 1.099 402 M CA 1.312 56.601 55.300 -0.019 0.000 1.171 402 M CB 0.406 32.995 32.600 -0.017 0.000 1.412 402 M HN 1.077 nan 8.290 nan 0.000 0.447 403 S N -0.214 115.470 115.700 -0.026 0.000 2.981 403 S HA -0.160 4.310 4.470 0.001 0.000 0.274 403 S C -0.323 174.259 174.600 -0.030 0.000 1.297 403 S CA 1.014 59.197 58.200 -0.029 0.000 1.266 403 S CB -2.314 60.864 63.200 -0.036 0.000 1.542 403 S HN 0.770 nan 8.310 nan 0.000 0.674 404 L N 2.506 123.712 121.223 -0.028 0.000 2.290 404 L HA 0.552 4.893 4.340 0.001 0.000 0.284 404 L C 0.490 177.349 176.870 -0.018 0.000 1.078 404 L CA -0.092 54.733 54.840 -0.025 0.000 0.815 404 L CB 1.042 43.087 42.059 -0.023 0.000 1.162 404 L HN 0.573 nan 8.230 nan 0.000 0.435 405 Q N 3.118 122.908 119.800 -0.016 0.000 2.451 405 Q HA 0.487 4.827 4.340 0.001 0.000 0.281 405 Q C 0.086 176.081 176.000 -0.008 0.000 1.099 405 Q CA -0.055 55.741 55.803 -0.012 0.000 0.806 405 Q CB 2.312 31.043 28.738 -0.012 0.000 1.419 405 Q HN 0.745 nan 8.270 nan 0.000 0.427 406 G N 1.619 110.416 108.800 -0.005 0.000 2.165 406 G HA2 -0.174 3.787 3.960 0.001 0.000 0.226 406 G HA3 -0.174 3.787 3.960 0.001 0.000 0.226 406 G C -0.425 174.476 174.900 0.003 0.000 1.035 406 G CA 0.204 45.304 45.100 -0.001 0.000 0.744 406 G HN 0.454 nan 8.290 nan 0.000 0.501 407 L N 0.668 121.893 121.223 0.003 0.000 2.281 407 L HA 0.420 4.761 4.340 0.001 0.000 0.285 407 L C 1.337 178.216 176.870 0.014 0.000 1.074 407 L CA -0.776 54.069 54.840 0.009 0.000 0.817 407 L CB 0.632 42.696 42.059 0.008 0.000 1.168 407 L HN 0.210 nan 8.230 nan 0.000 0.434 408 R N 2.217 122.729 120.500 0.020 0.000 2.594 408 R HA 0.116 4.457 4.340 0.001 0.000 0.272 408 R C 0.126 176.444 176.300 0.031 0.000 1.074 408 R CA -0.458 55.656 56.100 0.025 0.000 1.105 408 R CB 0.505 30.822 30.300 0.029 0.000 1.008 408 R HN 0.604 nan 8.270 nan 0.000 0.472 409 E N 2.185 122.403 120.200 0.030 0.000 2.349 409 E HA 0.052 4.402 4.350 0.001 0.000 0.262 409 E C -0.264 176.364 176.600 0.048 0.000 1.088 409 E CA -0.840 55.582 56.400 0.036 0.000 0.899 409 E CB 0.739 30.455 29.700 0.027 0.000 1.044 409 E HN 0.308 nan 8.360 nan 0.000 0.420 410 K N -0.799 119.636 120.400 0.060 0.000 3.500 410 K HA -0.148 4.173 4.320 0.001 0.000 0.313 410 K C -0.134 176.522 176.600 0.093 0.000 1.338 410 K CA 1.521 57.854 56.287 0.077 0.000 0.963 410 K CB -2.458 30.083 32.500 0.068 0.000 1.267 410 K HN 0.960 nan 8.250 nan 0.000 0.448 411 T N -1.485 113.119 114.554 0.084 0.000 2.918 411 T HA 0.568 4.918 4.350 0.001 0.000 0.283 411 T C 1.700 176.462 174.700 0.102 0.000 1.001 411 T CA -0.370 61.780 62.100 0.084 0.000 1.041 411 T CB 1.485 70.388 68.868 0.058 0.000 1.028 411 T HN 0.259 nan 8.240 nan 0.000 0.511 412 I N -0.766 119.846 120.570 0.071 0.000 3.564 412 I HA 0.295 4.466 4.170 0.001 0.000 0.294 412 I C 1.726 177.882 176.117 0.064 0.000 1.289 412 I CA 0.247 61.579 61.300 0.053 0.000 1.325 412 I CB -0.744 37.167 38.000 -0.149 0.000 1.039 412 I HN 0.746 nan 8.210 nan 0.000 0.474 413 G N 2.005 110.831 108.800 0.042 0.000 2.434 413 G HA2 -0.268 3.692 3.960 0.001 0.000 0.214 413 G HA3 -0.268 3.692 3.960 0.001 0.000 0.214 413 G C 1.650 176.583 174.900 0.054 0.000 1.202 413 G CA 0.893 46.012 45.100 0.033 0.000 0.788 413 G HN 0.441 nan 8.290 nan 0.000 0.539 414 K N -0.696 119.740 120.400 0.059 0.000 2.147 414 K HA -0.125 4.195 4.320 0.001 0.000 0.205 414 K C 2.138 178.765 176.600 0.045 0.000 1.049 414 K CA 1.104 57.415 56.287 0.040 0.000 0.936 414 K CB -0.377 32.146 32.500 0.039 0.000 0.722 414 K HN 0.384 nan 8.250 nan 0.000 0.446 415 Y N 0.696 120.987 120.300 -0.015 0.000 2.097 415 Y HA -0.240 4.310 4.550 0.001 0.000 0.282 415 Y C 2.019 177.891 175.900 -0.046 0.000 1.152 415 Y CA 1.904 59.989 58.100 -0.026 0.000 1.136 415 Y CB -0.581 37.898 38.460 0.031 0.000 0.975 415 Y HN 0.130 nan 8.280 nan 0.000 0.498 416 A N 0.460 123.353 122.820 0.121 0.000 1.908 416 A HA -0.251 4.070 4.320 0.001 0.000 0.218 416 A C 2.316 179.884 177.584 -0.026 0.000 1.181 416 A CA 2.074 54.156 52.037 0.075 0.000 0.627 416 A CB -0.830 18.294 19.000 0.207 0.000 0.818 416 A HN 0.569 nan 8.150 nan 0.000 0.445 417 K N -0.217 120.169 120.400 -0.024 0.000 2.148 417 K HA -0.079 4.241 4.320 0.001 0.000 0.204 417 K C 2.061 178.602 176.600 -0.099 0.000 1.050 417 K CA 1.414 57.687 56.287 -0.023 0.000 0.942 417 K CB -0.113 32.379 32.500 -0.014 0.000 0.724 417 K HN 0.467 nan 8.250 nan 0.000 0.446 418 S N 0.825 116.412 115.700 -0.188 0.000 2.383 418 S HA -0.130 4.340 4.470 0.001 0.000 0.227 418 S C 1.691 176.096 174.600 -0.325 0.000 1.026 418 S CA 1.301 59.368 58.200 -0.222 0.000 0.981 418 S CB -0.157 62.900 63.200 -0.239 0.000 0.818 418 S HN 0.365 nan 8.310 nan 0.000 0.472 419 E N 0.605 120.469 120.200 -0.560 0.000 2.107 419 E HA 0.020 4.371 4.350 0.001 0.000 0.191 419 E C 1.196 177.421 176.600 -0.626 0.000 0.982 419 E CA 1.213 57.150 56.400 -0.772 0.000 0.809 419 E CB -0.091 28.834 29.700 -1.292 0.000 0.756 419 E HN 0.639 nan 8.360 nan 0.000 0.459 420 F N -1.147 118.743 119.950 -0.101 0.000 2.592 420 F HA 0.213 4.740 4.527 0.001 0.000 0.280 420 F C 0.591 176.365 175.800 -0.044 0.000 1.083 420 F CA -0.347 57.622 58.000 -0.051 0.000 1.365 420 F CB 0.559 39.537 39.000 -0.036 0.000 1.100 420 F HN -0.140 nan 8.300 nan 0.000 0.633 421 D N 1.628 122.092 120.400 0.107 0.000 2.499 421 D HA 0.122 4.762 4.640 0.001 0.000 0.225 421 D C 0.028 176.332 176.300 0.006 0.000 1.124 421 D CA -0.162 53.867 54.000 0.048 0.000 0.938 421 D CB 0.307 41.124 40.800 0.029 0.000 1.014 421 D HN -0.272 nan 8.370 nan 0.000 0.517 422 K N 0.000 120.404 120.400 0.007 0.000 2.780 422 K HA 0.000 4.320 4.320 0.001 0.000 0.191 422 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 422 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543